Results from an EMSL Arrows Calculation
 |
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=57974
bylaska@archive.emsl.pnl.gov:chemdb2/32/24/nwchemarrows-2020-10-21-12-28-107671.out-935750-2020-10-23-13:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-10-21-12-28-107671.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 107671 ########################
#
# NWChemJobId: 5f8923b9920f4963940df9f3
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Oct 15 21:38:12 2020
# - adding tag resubmitjob:1 osmiles:OC1=C[CH](=C(c2c1oc1cccc(c1c2=O)O)O)O:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 107671
# - mformula = C13H9O6
# - name = /srv/arrows/Projects/Work/chemdb99-528953.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
# - smiles = O[C@H]1[CH]C(=c2c(=C1O)c(=O)c1c(o2)cccc1O)O
# - csmiles = O[C@H]1[CH]C(=c2c(=C1O)c(=O)c1c(o2)cccc1O)O
# - InChI = InChI=1S/C13H9O6/c14-5-2-1-3-8-9(5)12(18)10-11(17)6(15)4-7(16)13(10)19-8/h1-4,6,14-17H/t6-/m0/s1
# - InChIKey = CGFXBDFDKDNDKL-LURJTMIESA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - 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 = ovcb
# - solvation_type = COSMO
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H H
# ___ __
# _/ _/
# O O O
#
# H
# __
# | || | O _/
# | || |
# | || |
# H __ __ __ |
# \_ _/ \_ _/ \_ _/ \_ /
# \_ _/ __ \__ _/ \_ _/ __ \_ |
# \_ _/ __/ \_ _/ \_ _/__/ \_ /
# _/ _/ \__/ \__/_/ \__
# | | | ||\
# | || | | //
# | || | | // //
# | || | | // H
# | || | |
# | \_ || | \_ |
# |_ \_ __ __ \_ .
# __/ \__ \_ __/ \__ __/ \__ \_ __/ \__
# __/ \__ \ ___/ \_ __/ \__\ __/ \__
# H \__/ O \__/ H
# | |
# | |
# | |
# | |
# | |
#
# H O
#
# _/
# /
# H /
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1"
#machinejob:Shirky
#vtag= resubmitjob:1 osmiles:OC1=C[CH](=C(c2c1oc1cccc(c1c2=O)O)O)O:osmiles
echo
start dft-b3lyp-107671
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym noautoz
O -1.29012739 -1.72060099 -2.91358167
C -1.57536738 -1.22010430 -1.64588934
C -2.84209760 -1.35026558 -1.09348121
C -3.24057884 -0.63534202 0.12338828
H -3.98128976 -1.19308129 0.70561516
C -2.06310543 -0.33575083 0.96087923
C -0.78320881 -0.26362857 0.44303681
C -0.54969928 -0.64920077 -0.91975932
O 0.67984048 -0.45119894 -1.52562070
C 1.72415410 -0.02993402 -0.81797936
C 2.92325856 0.11029180 -1.53740917
C 4.05746362 0.53102363 -0.88428545
C 4.02434976 0.81986888 0.48559302
C 2.84041216 0.68474127 1.19899490
C 1.64415284 0.25596395 0.57119874
C 0.34755385 0.12797167 1.26424812
O 0.22513602 0.35119872 2.48632924
O 2.82425569 0.97282682 2.53436852
O -2.33255894 -0.09529384 2.28639843
O -4.00240195 0.65593999 -0.23766468
H -2.13125355 -1.78541811 -3.37358437
H -3.57587614 -1.96106331 -1.60699983
H 2.91841881 -0.12388953 -2.59177642
H 4.98604299 0.63880225 -1.42980990
H 4.91989579 1.14947493 0.99967882
H 3.71079474 1.25527597 2.77932069
H -1.45695882 0.10886369 2.69068132
H -4.18428676 1.09539413 0.60256572
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
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; diagonal_hessian; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 1.635000 1.635000 2.096000 1.172000 1.635000 1.635000 1.635000 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 1.576000 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-107671.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
68
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-107671.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
69
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 107671 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow1
program = /home/bylaska/bin/nwchem
date = Wed Oct 21 12:28:05 2020
compiled = Thu_Oct_18_13:22:46_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-10-21-12-28-107671.nw
prefix = dft-b3lyp-107671.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-107671.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 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 O 8.0000 -1.35740416 -1.61068353 -2.97809082
2 C 6.0000 -1.64264415 -1.11018684 -1.71039849
3 C 6.0000 -2.90937437 -1.24034812 -1.15799036
4 C 6.0000 -3.30785561 -0.52542456 0.05887913
5 H 1.0000 -4.04856653 -1.08316383 0.64110601
6 C 6.0000 -2.13038220 -0.22583337 0.89637008
7 C 6.0000 -0.85048558 -0.15371111 0.37852766
8 C 6.0000 -0.61697605 -0.53928331 -0.98426847
9 O 8.0000 0.61256371 -0.34128148 -1.59012985
10 C 6.0000 1.65687733 0.07998344 -0.88248851
11 C 6.0000 2.85598179 0.22020926 -1.60191832
12 C 6.0000 3.99018685 0.64094109 -0.94879460
13 C 6.0000 3.95707299 0.92978634 0.42108387
14 C 6.0000 2.77313539 0.79465873 1.13448575
15 C 6.0000 1.57687607 0.36588141 0.50668959
16 C 6.0000 0.28027708 0.23788913 1.19973897
17 O 8.0000 0.15785925 0.46111618 2.42182009
18 O 8.0000 2.75697892 1.08274428 2.46985937
19 O 8.0000 -2.39983571 0.01462362 2.22188928
20 O 8.0000 -4.06967872 0.76585745 -0.30217383
21 H 1.0000 -2.19853032 -1.67550065 -3.43809352
22 H 1.0000 -3.64315291 -1.85114585 -1.67150898
23 H 1.0000 2.85114204 -0.01397207 -2.65628557
24 H 1.0000 4.91876622 0.74871971 -1.49431905
25 H 1.0000 4.85261902 1.25939239 0.93516967
26 H 1.0000 3.64351797 1.36519343 2.71481154
27 H 1.0000 -1.52423559 0.21878115 2.62617217
28 H 1.0000 -4.25156353 1.20531159 0.53805657
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1422.8550738981
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
28
geometry
O -1.35740416 -1.61068353 -2.97809082
C -1.64264415 -1.11018684 -1.71039849
C -2.90937437 -1.24034812 -1.15799036
C -3.30785561 -0.52542456 0.05887913
H -4.04856653 -1.08316383 0.64110601
C -2.13038220 -0.22583337 0.89637008
C -0.85048558 -0.15371111 0.37852766
C -0.61697605 -0.53928331 -0.98426847
O 0.61256371 -0.34128148 -1.59012985
C 1.65687733 0.07998344 -0.88248851
C 2.85598179 0.22020926 -1.60191832
C 3.99018685 0.64094109 -0.94879460
C 3.95707299 0.92978634 0.42108387
C 2.77313539 0.79465873 1.13448575
C 1.57687607 0.36588141 0.50668959
C 0.28027708 0.23788913 1.19973897
O 0.15785925 0.46111618 2.42182009
O 2.75697892 1.08274428 2.46985937
O -2.39983571 0.01462362 2.22188928
O -4.06967872 0.76585745 -0.30217383
H -2.19853032 -1.67550065 -3.43809352
H -3.64315291 -1.85114585 -1.67150898
H 2.85114204 -0.01397207 -2.65628557
H 4.91876622 0.74871971 -1.49431905
H 4.85261902 1.25939239 0.93516967
H 3.64351797 1.36519343 2.71481154
H -1.52423559 0.21878115 2.62617217
H -4.25156353 1.20531159 0.53805657
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.63134 | 1.39244
3 C | 2 C | 2.62305 | 1.38806
4 C | 3 C | 2.77132 | 1.46652
5 H | 4 C | 2.06898 | 1.09486
6 C | 4 C | 2.78860 | 1.47567
7 C | 6 C | 2.61268 | 1.38257
8 C | 2 C | 2.60836 | 1.38029
8 C | 7 C | 2.71253 | 1.43541
9 O | 8 C | 2.61714 | 1.38493
10 C | 9 O | 2.51327 | 1.32997
11 C | 10 C | 2.65578 | 1.40538
12 C | 11 C | 2.59795 | 1.37478
13 C | 12 C | 2.64636 | 1.40039
14 C | 13 C | 2.62455 | 1.38885
15 C | 10 C | 2.68444 | 1.42055
15 C | 14 C | 2.67849 | 1.41740
16 C | 7 C | 2.74262 | 1.45133
16 C | 15 C | 2.78878 | 1.47576
17 O | 16 C | 2.35898 | 1.24832
18 O | 14 C | 2.58173 | 1.36619
19 O | 6 C | 2.59617 | 1.37384
20 O | 4 C | 2.91419 | 1.54212
21 H | 1 O | 1.81581 | 0.96088
22 H | 3 C | 2.04859 | 1.08407
23 H | 11 C | 2.04104 | 1.08007
24 H | 12 C | 2.04534 | 1.08235
25 H | 13 C | 2.04835 | 1.08394
26 H | 18 O | 1.81820 | 0.96215
27 H | 19 O | 1.86289 | 0.98580
28 H | 20 O | 1.82453 | 0.96550
------------------------------------------------------------------------------
number of included internuclear distances: 30
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 21 H | 106.31
1 O | 2 C | 3 C | 121.03
1 O | 2 C | 8 C | 118.38
3 C | 2 C | 8 C | 120.50
2 C | 3 C | 4 C | 122.17
2 C | 3 C | 22 H | 118.82
4 C | 3 C | 22 H | 118.93
3 C | 4 C | 5 H | 112.13
3 C | 4 C | 6 C | 110.68
3 C | 4 C | 20 O | 110.37
5 H | 4 C | 6 C | 109.96
5 H | 4 C | 20 O | 102.52
6 C | 4 C | 20 O | 110.92
4 C | 6 C | 7 C | 122.46
4 C | 6 C | 19 O | 115.25
7 C | 6 C | 19 O | 122.26
6 C | 7 C | 8 C | 119.48
6 C | 7 C | 16 C | 121.56
8 C | 7 C | 16 C | 118.88
2 C | 8 C | 7 C | 119.32
2 C | 8 C | 9 O | 119.26
7 C | 8 C | 9 O | 121.42
8 C | 9 O | 10 C | 120.64
9 O | 10 C | 11 C | 115.42
9 O | 10 C | 15 C | 122.67
11 C | 10 C | 15 C | 121.91
10 C | 11 C | 12 C | 119.42
10 C | 11 C | 23 H | 118.31
12 C | 11 C | 23 H | 122.26
11 C | 12 C | 13 C | 120.55
11 C | 12 C | 24 H | 119.92
13 C | 12 C | 24 H | 119.52
12 C | 13 C | 14 C | 120.17
12 C | 13 C | 25 H | 120.47
14 C | 13 C | 25 H | 119.36
13 C | 14 C | 15 C | 121.42
13 C | 14 C | 18 O | 119.45
15 C | 14 C | 18 O | 119.13
10 C | 15 C | 14 C | 116.52
10 C | 15 C | 16 C | 119.42
14 C | 15 C | 16 C | 124.04
7 C | 16 C | 15 C | 116.24
7 C | 16 C | 17 O | 121.72
15 C | 16 C | 17 O | 122.03
14 C | 18 O | 26 H | 107.45
6 C | 19 O | 27 H | 104.94
4 C | 20 O | 28 H | 105.69
------------------------------------------------------------------------------
number of included internuclear angles: 47
==============================================================================
library name resolved from: .nwchemrc
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
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
USING A DIAGONAL HESSIAN !!!!!!!!!!!!!!!!
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.35740416 -1.61068353 -2.97809082
2 C 6.0000 -1.64264415 -1.11018684 -1.71039849
3 C 6.0000 -2.90937437 -1.24034812 -1.15799036
4 C 6.0000 -3.30785561 -0.52542456 0.05887913
5 H 1.0000 -4.04856653 -1.08316383 0.64110601
6 C 6.0000 -2.13038220 -0.22583337 0.89637008
7 C 6.0000 -0.85048558 -0.15371111 0.37852766
8 C 6.0000 -0.61697605 -0.53928331 -0.98426847
9 O 8.0000 0.61256371 -0.34128148 -1.59012985
10 C 6.0000 1.65687733 0.07998344 -0.88248851
11 C 6.0000 2.85598179 0.22020926 -1.60191832
12 C 6.0000 3.99018685 0.64094109 -0.94879460
13 C 6.0000 3.95707299 0.92978634 0.42108387
14 C 6.0000 2.77313539 0.79465873 1.13448575
15 C 6.0000 1.57687607 0.36588141 0.50668959
16 C 6.0000 0.28027708 0.23788913 1.19973897
17 O 8.0000 0.15785925 0.46111618 2.42182009
18 O 8.0000 2.75697892 1.08274428 2.46985937
19 O 8.0000 -2.39983571 0.01462362 2.22188928
20 O 8.0000 -4.06967872 0.76585745 -0.30217383
21 H 1.0000 -2.19853032 -1.67550065 -3.43809352
22 H 1.0000 -3.64315291 -1.85114585 -1.67150898
23 H 1.0000 2.85114204 -0.01397207 -2.65628557
24 H 1.0000 4.91876622 0.74871971 -1.49431905
25 H 1.0000 4.85261902 1.25939239 0.93516967
26 H 1.0000 3.64351797 1.36519343 2.71481154
27 H 1.0000 -1.52423559 0.21878115 2.62617217
28 H 1.0000 -4.25156353 1.20531159 0.53805657
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1422.8550738981
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 28
No. of electrons : 136
Alpha electrons : 68
Beta electrons : 68
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: 641
number of shells: 263
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.
--- ---------- --------- --------- ---------
O 0.60 49 22.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1336
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 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.98944E-08
Largest S eigenvalue : 9.02350E-06
!! The overlap matrix has 12 vectors deemed linearly dependent with
eigenvalues:
9.99D-08 1.74D-07 2.70D-07 3.21D-07 6.56D-07 1.19D-06 1.62D-06 2.55D-06
3.43D-06 4.97D-06 6.57D-06 9.02D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -942.86361014
Renormalizing density from 135.00 to 136
Non-variational initial energy
------------------------------
Total energy = -959.384223
1-e energy = -4144.286448
2-e energy = 1762.047151
HOMO = 0.041758
LUMO = 0.110930
Time after variat. SCF: 155.0
Time prior to 1st pass: 155.0
Grid integrated density: 136.051442995185
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62079014
Stack Space remaining (MW): 62.25 62254876
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -949.2958039488 -2.37D+03 1.33D+02 1.20D+02 315.4
Grid integrated density: 135.999428250513
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -936.1182879521 1.32D+01 2.37D+01 2.35D+02 542.8
Grid integrated density: 135.999637892019
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -939.6550099027 -3.54D+00 1.38D+01 1.76D+02 763.9
Grid integrated density: 135.999622614188
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -939.2188412548 4.36D-01 1.00D+01 1.37D+02 986.9
Grid integrated density: 135.999678806485
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -937.0176420244 2.20D+00 4.61D+00 1.37D+02 1211.7
Grid integrated density: 135.999678129055
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -941.5878999562 -4.57D+00 8.38D+00 1.00D+02 1438.0
Grid integrated density: 135.999647301486
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -943.8530553595 -2.27D+00 6.46D+00 7.49D+01 1660.8
Grid integrated density: 135.999610757745
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -945.3289100532 -1.48D+00 3.32D+00 4.50D+01 1888.1
Grid integrated density: 135.999588555695
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 9 -946.6755221343 -1.35D+00 2.44D+00 2.88D+01 2115.0
Grid integrated density: 135.999573525449
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -947.5377889183 -8.62D-01 1.39D+00 1.88D+01 2340.7
Grid integrated density: 135.999571214515
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 11 -948.0660887259 -5.28D-01 1.17D+02 1.49D+01 2567.1
Grid integrated density: 135.999839218573
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 12 -952.1633108222 -4.10D+00 1.59D-02 2.44D+00 2726.4
Grid integrated density: 135.999839611947
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 13 -952.4097107368 -2.46D-01 4.40D-03 3.05D-01 2884.2
Grid integrated density: 135.999839856710
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 14 -952.4521115620 -4.24D-02 1.87D-03 2.39D-02 3042.9
Grid integrated density: 135.999840632878
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 15 -952.4572193251 -5.11D-03 1.03D-03 3.78D-03 3204.1
Grid integrated density: 135.999841001343
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 16 -952.4585347287 -1.32D-03 6.63D-04 1.49D-03 3364.9
Grid integrated density: 135.999841347525
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 17 -952.4591031819 -5.68D-04 4.70D-04 5.75D-04 3524.5
Grid integrated density: 135.999841623195
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 18 -952.4593765889 -2.73D-04 3.16D-04 3.30D-04 3683.8
Grid integrated density: 135.999841858702
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 19 -952.4595404036 -1.64D-04 2.31D-04 1.50D-04 3843.8
Grid integrated density: 135.999842053287
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 20 -952.4596361963 -9.58D-05 1.67D-04 1.07D-04 4005.0
Grid integrated density: 135.999842214588
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 21 -952.4596978302 -6.16D-05 1.25D-04 6.58D-05 4163.9
Grid integrated density: 135.999842344566
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 22 -952.4597374196 -3.96D-05 9.58D-05 5.09D-05 4323.5
Grid integrated density: 135.999842438407
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 23 -952.4597641489 -2.67D-05 7.39D-05 4.04D-05 4482.7
Grid integrated density: 135.999842510457
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 24 -952.4597830095 -1.89D-05 5.80D-05 2.96D-05 4641.8
Grid integrated density: 135.999842566798
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 25 -952.4597964519 -1.34D-05 4.64D-05 2.18D-05 4802.2
Grid integrated density: 135.999842609729
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 26 -952.4598062000 -9.75D-06 3.68D-05 1.61D-05 4961.7
Grid integrated density: 135.999842637098
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 27 -952.4598133231 -7.12D-06 2.96D-05 1.17D-05 5121.3
Grid integrated density: 135.999842659955
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 28 -952.4598182139 -4.89D-06 2.41D-05 1.09D-05 5280.7
Grid integrated density: 135.999842674565
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 29 -952.4598219269 -3.71D-06 1.95D-05 1.01D-05 5442.0
Grid integrated density: 135.999842684424
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 30 -952.4598248907 -2.96D-06 1.62D-05 7.95D-06 5599.6
Grid integrated density: 135.999842695288
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 31 -952.4598268713 -1.98D-06 1.33D-05 8.16D-06 5757.7
Grid integrated density: 135.999842701987
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 32 -952.4598284928 -1.62D-06 1.09D-05 7.38D-06 5916.1
Grid integrated density: 135.999842706625
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 33 -952.4598298230 -1.33D-06 8.95D-06 6.08D-06 6074.1
Grid integrated density: 135.999842709049
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 34 -952.4598308774 -1.05D-06 7.41D-06 4.69D-06 6232.0
Grid integrated density: 135.999842711167
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 35 -952.4598316573 -7.80D-07 6.18D-06 3.82D-06 6389.8
Grid integrated density: 135.999842713284
Requested integration accuracy: 0.10E-05
Total DFT energy = -952.459832260255
One electron energy = -4146.136138005194
Coulomb energy = 1896.676398314155
Exchange-Corr. energy = -125.855166467320
Nuclear repulsion energy = 1422.855073898104
Numeric. integr. density = 135.999842713284
Total iterative time = 6381.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906796D+01
MO Center= 6.1D-01, -3.4D-01, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552797 9 O s 215 0.462805 9 O s
223 0.062405 9 O s
Vector 2 Occ=2.000000D+00 E=-1.906318D+01
MO Center= 2.8D+00, 1.1D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
475 0.552719 18 O s 476 0.463190 18 O s
484 0.041968 18 O s
Vector 3 Occ=2.000000D+00 E=-1.902465D+01
MO Center= -1.4D+00, -1.6D+00, -3.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552719 1 O s 2 0.463235 1 O s
10 0.040021 1 O s
Vector 4 Occ=2.000000D+00 E=-1.899988D+01
MO Center= -2.4D+00, 1.5D-02, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 0.552731 19 O s 505 0.463146 19 O s
513 0.043226 19 O s
Vector 5 Occ=2.000000D+00 E=-1.897730D+01
MO Center= 1.6D-01, 4.6D-01, 2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 0.552715 17 O s 447 0.463154 17 O s
455 0.054897 17 O s 429 -0.031313 16 C pz
426 0.030206 16 C s
Vector 6 Occ=2.000000D+00 E=-1.896290D+01
MO Center= -4.1D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.552706 20 O s 534 0.463294 20 O s
542 0.036026 20 O s
Vector 7 Occ=2.000000D+00 E=-1.014835D+01
MO Center= 2.8D+00, 7.9D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.565314 14 C s 360 0.452671 14 C s
368 0.046751 14 C s 364 0.036369 14 C s
Vector 8 Occ=2.000000D+00 E=-1.013960D+01
MO Center= 1.7D+00, 8.0D-02, -8.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565315 10 C s 244 0.452529 10 C s
252 0.056455 10 C s 248 0.031476 10 C s
Vector 9 Occ=2.000000D+00 E=-1.013552D+01
MO Center= 2.8D-01, 2.4D-01, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 0.565320 16 C s 418 0.452725 16 C s
422 0.036115 16 C s 368 0.033649 14 C s
426 0.031209 16 C s 398 -0.030047 15 C px
252 0.026600 10 C s 136 0.026201 6 C s
397 -0.025013 15 C s
Vector 10 Occ=2.000000D+00 E=-1.008796D+01
MO Center= -1.6D+00, -1.1D+00, -1.7D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564946 2 C s 31 0.452371 2 C s
39 0.058818 2 C s 35 0.033778 2 C s
Vector 11 Occ=2.000000D+00 E=-1.008720D+01
MO Center= 4.0D+00, 6.4D-01, -9.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.564976 12 C s 302 0.452614 12 C s
310 0.048216 12 C s 314 -0.044528 12 C s
306 0.037426 12 C s 256 0.035147 10 C s
Vector 12 Occ=2.000000D+00 E=-1.008148D+01
MO Center= -3.1D+00, -4.8D-01, 1.8D-01, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.521922 4 C s 89 0.417980 4 C s
127 0.217311 6 C s 128 0.173990 6 C s
97 0.060049 4 C s 93 0.029546 4 C s
194 0.025638 8 C s
Vector 13 Occ=2.000000D+00 E=-1.008103D+01
MO Center= -2.3D+00, -2.7D-01, 7.7D-01, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.521865 6 C s 128 0.417812 6 C s
88 -0.217404 4 C s 89 -0.174127 4 C s
136 0.047606 6 C s 132 0.031476 6 C s
426 0.025351 16 C s
Vector 14 Occ=2.000000D+00 E=-1.007897D+01
MO Center= -6.2D-01, -5.4D-01, -9.9D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.564966 8 C s 186 0.452101 8 C s
194 0.049896 8 C s 190 0.034200 8 C s
168 -0.025963 7 C pz
Vector 15 Occ=2.000000D+00 E=-1.007551D+01
MO Center= 1.6D+00, 3.7D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.565225 15 C s 389 0.452443 15 C s
393 0.041290 15 C s 397 0.033639 15 C s
314 -0.026604 12 C s
Vector 16 Occ=2.000000D+00 E=-1.007295D+01
MO Center= 4.0D+00, 9.3D-01, 4.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.565058 13 C s 331 0.452579 13 C s
339 0.041895 13 C s 335 0.039800 13 C s
252 0.031780 10 C s
Vector 17 Occ=2.000000D+00 E=-1.006964D+01
MO Center= 2.9D+00, 2.2D-01, -1.6D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.565063 11 C s 273 0.452551 11 C s
277 0.039867 11 C s 281 0.037315 11 C s
368 0.031304 14 C s
Vector 18 Occ=2.000000D+00 E=-1.004093D+01
MO Center= -8.5D-01, -1.5D-01, 3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565194 7 C s 157 0.452418 7 C s
165 0.045121 7 C s 161 0.037321 7 C s
Vector 19 Occ=2.000000D+00 E=-1.001406D+01
MO Center= -2.9D+00, -1.2D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565201 3 C s 60 0.452698 3 C s
68 0.051874 3 C s 64 0.035499 3 C s
Vector 20 Occ=2.000000D+00 E=-9.845833D-01
MO Center= 6.4D-01, -2.9D-01, -1.3D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.495757 9 O s 223 0.347684 9 O s
215 -0.167842 9 O s 248 0.140593 10 C s
214 -0.108569 9 O s 190 0.100761 8 C s
222 0.073135 9 O pz 166 0.068126 7 C px
244 -0.064953 10 C s 398 -0.064256 15 C px
Vector 21 Occ=2.000000D+00 E=-9.706187D-01
MO Center= 2.9D+00, 1.1D+00, 2.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 0.501969 18 O s 484 0.351898 18 O s
476 -0.170576 18 O s 364 0.140340 14 C s
368 0.132171 14 C s 475 -0.110545 18 O s
612 0.089358 26 H s 371 -0.085332 14 C pz
397 -0.078258 15 C s 339 -0.070277 13 C s
Vector 22 Occ=2.000000D+00 E=-9.219214D-01
MO Center= -1.5D+00, -1.5D+00, -2.8D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506963 1 O s 10 0.359929 1 O s
2 -0.172404 1 O s 39 0.154973 2 C s
35 0.120648 2 C s 1 -0.111735 1 O s
194 -0.106782 8 C s 562 0.092408 21 H s
42 0.085460 2 C pz 68 -0.072676 3 C s
Vector 23 Occ=2.000000D+00 E=-9.159615D-01
MO Center= -1.2D+00, 1.7D-01, 2.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
509 0.364168 19 O s 451 0.304189 17 O s
513 0.260891 19 O s 455 0.239606 17 O s
422 0.136252 16 C s 505 -0.124078 19 O s
132 0.108258 6 C s 168 0.108301 7 C pz
447 -0.105723 17 O s 194 0.082362 8 C s
Vector 24 Occ=2.000000D+00 E=-8.895753D-01
MO Center= -9.0D-01, 2.2D-01, 2.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 0.356047 17 O s 509 -0.341973 19 O s
455 0.274238 17 O s 513 -0.236551 19 O s
422 0.151442 16 C s 447 -0.122927 17 O s
505 0.116207 19 O s 132 -0.100715 6 C s
426 0.096032 16 C s 252 0.080622 10 C s
Vector 25 Occ=2.000000D+00 E=-8.373311D-01
MO Center= -3.9D+00, 6.4D-01, -6.3D-02, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 0.506304 20 O s 542 0.351489 20 O s
534 -0.171665 20 O s 93 0.150046 4 C s
533 -0.111402 20 O s 632 0.097440 28 H s
509 -0.083446 19 O s 541 0.069728 20 O pz
513 -0.064297 19 O s 633 0.063468 28 H s
Vector 26 Occ=2.000000D+00 E=-7.544209D-01
MO Center= 2.7D+00, 4.8D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.229410 12 C s 277 0.205833 11 C s
335 0.199353 13 C s 248 0.188435 10 C s
364 0.180627 14 C s 393 0.174371 15 C s
397 0.103603 15 C s 480 -0.095606 18 O s
281 0.092410 11 C s 223 -0.088955 9 O s
Vector 27 Occ=2.000000D+00 E=-7.032270D-01
MO Center= -1.1D+00, -4.1D-01, -3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.238726 7 C s 190 0.224299 8 C s
35 0.172884 2 C s 64 0.149048 3 C s
132 0.148353 6 C s 194 0.141850 8 C s
93 0.118404 4 C s 157 -0.091826 7 C s
422 0.090684 16 C s 538 -0.087711 20 O s
Vector 28 Occ=2.000000D+00 E=-6.673619D-01
MO Center= 2.0D+00, 3.5D-01, -8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 0.276842 15 C s 306 -0.229502 12 C s
335 -0.162811 13 C s 422 0.139225 16 C s
248 0.135577 10 C s 397 0.127802 15 C s
277 -0.124973 11 C s 451 -0.107237 17 O s
455 -0.106147 17 O s 389 -0.105608 15 C s
Vector 29 Occ=2.000000D+00 E=-6.475541D-01
MO Center= 1.7D+00, 2.7D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.236990 11 C s 364 -0.218544 14 C s
335 -0.211371 13 C s 248 0.186776 10 C s
252 0.134464 10 C s 93 0.107992 4 C s
480 0.102756 18 O s 64 0.101961 3 C s
220 0.102391 9 O px 132 0.100559 6 C s
Vector 30 Occ=2.000000D+00 E=-6.172419D-01
MO Center= -8.5D-01, -3.0D-01, -1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.228635 3 C s 161 -0.225819 7 C s
93 0.198704 4 C s 364 0.135171 14 C s
422 -0.134145 16 C s 306 -0.125342 12 C s
35 0.124115 2 C s 68 0.102868 3 C s
165 -0.092321 7 C s 190 -0.091049 8 C s
Vector 31 Occ=2.000000D+00 E=-5.923786D-01
MO Center= -5.5D-01, -3.1D-01, -4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237341 2 C s 132 -0.216411 6 C s
93 -0.163387 4 C s 190 0.159984 8 C s
335 -0.154393 13 C s 194 0.135210 8 C s
277 0.113323 11 C s 161 -0.111469 7 C s
509 0.101865 19 O s 393 0.092199 15 C s
Vector 32 Occ=2.000000D+00 E=-5.400298D-01
MO Center= 7.8D-01, 7.8D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.190234 4 C s 306 0.181317 12 C s
248 -0.147820 10 C s 335 -0.144555 13 C s
165 -0.139135 7 C s 220 -0.128107 9 O px
35 -0.124763 2 C s 393 0.116777 15 C s
161 -0.110588 7 C s 397 0.105882 15 C s
Vector 33 Occ=2.000000D+00 E=-5.386749D-01
MO Center= 9.5D-01, 1.5D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.196576 14 C s 64 -0.171477 3 C s
132 0.159595 6 C s 277 0.148054 11 C s
422 -0.147526 16 C s 306 -0.114438 12 C s
483 -0.099906 18 O pz 394 0.097339 15 C px
335 -0.093289 13 C s 339 -0.078301 13 C s
Vector 34 Occ=2.000000D+00 E=-5.045849D-01
MO Center= 9.4D-01, 2.0D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.148340 3 C s 483 -0.145295 18 O pz
400 0.131692 15 C pz 248 -0.123121 10 C s
364 0.112932 14 C s 422 0.110748 16 C s
481 -0.110122 18 O px 487 -0.108916 18 O pz
396 0.103038 15 C pz 194 -0.101756 8 C s
Vector 35 Occ=2.000000D+00 E=-4.744600D-01
MO Center= -2.5D-01, -3.3D-01, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.168060 2 C s 132 0.167983 6 C s
220 0.128652 9 O px 9 0.125196 1 O pz
68 -0.115951 3 C s 197 -0.108277 8 C pz
64 -0.107541 3 C s 224 0.105521 9 O px
277 -0.104162 11 C s 306 0.100746 12 C s
Vector 36 Occ=2.000000D+00 E=-4.603305D-01
MO Center= 7.4D-01, 9.7D-03, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.233558 16 C s 277 0.140385 11 C s
306 -0.127523 12 C s 451 -0.114210 17 O s
455 -0.104552 17 O s 9 0.096931 1 O pz
394 -0.091526 15 C px 93 0.090377 4 C s
162 0.088916 7 C px 338 0.085843 13 C pz
Vector 37 Occ=2.000000D+00 E=-4.403431D-01
MO Center= -1.4D-02, -8.1D-02, 9.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.174953 8 C s 252 0.135911 10 C s
168 -0.131384 7 C pz 132 -0.128948 6 C s
93 0.128252 4 C s 164 -0.125428 7 C pz
219 -0.118912 9 O s 64 -0.114271 3 C s
223 -0.108441 9 O s 367 0.097985 14 C pz
Vector 38 Occ=2.000000D+00 E=-4.211060D-01
MO Center= -1.2D+00, -4.6D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.144297 1 O pz 93 0.127939 4 C s
165 0.125668 7 C s 314 0.115141 12 C s
512 0.114273 19 O pz 7 0.112352 1 O px
563 -0.110180 21 H s 13 0.107364 1 O pz
5 0.098459 1 O pz 423 -0.098083 16 C px
Vector 39 Occ=2.000000D+00 E=-4.045010D-01
MO Center= 4.8D-01, 1.1D-01, 4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 -0.140884 18 O pz 166 0.136029 7 C px
396 -0.133491 15 C pz 248 0.126986 10 C s
512 -0.118998 19 O pz 222 0.109926 9 O pz
367 0.108555 14 C pz 487 -0.099911 18 O pz
479 -0.096067 18 O pz 136 0.094542 6 C s
Vector 40 Occ=2.000000D+00 E=-3.935668D-01
MO Center= 2.5D+00, 3.9D-01, -3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.163548 12 C pz 249 0.146136 10 C px
278 -0.136589 11 C px 364 -0.126817 14 C s
481 -0.120271 18 O px 305 0.116983 12 C pz
484 0.117556 18 O s 338 -0.113793 13 C pz
245 0.101371 10 C px 274 -0.098974 11 C px
Vector 41 Occ=2.000000D+00 E=-3.824181D-01
MO Center= 2.0D+00, 3.9D-01, 2.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
603 0.158256 25 H s 336 0.150996 13 C px
220 -0.123717 9 O px 602 0.111908 25 H s
332 0.108842 13 C px 393 0.101151 15 C s
168 0.099732 7 C pz 132 0.096195 6 C s
307 0.095277 12 C px 162 -0.094517 7 C px
Vector 42 Occ=2.000000D+00 E=-3.559916D-01
MO Center= 1.6D-02, -1.9D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.118025 8 C pz 483 0.115899 18 O pz
422 -0.109546 16 C s 9 0.108554 1 O pz
573 0.095460 22 H s 280 -0.090813 11 C pz
487 0.090451 18 O pz 161 0.089417 7 C s
365 -0.088583 14 C px 394 0.087681 15 C px
Vector 43 Occ=2.000000D+00 E=-3.479504D-01
MO Center= 6.6D-01, -8.7D-02, -4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.188008 9 O py 225 0.163430 9 O py
217 0.128183 9 O py 250 0.113195 10 C py
192 0.107007 8 C py 403 -0.087570 15 C py
9 0.085854 1 O pz 307 -0.085356 12 C px
38 -0.083451 2 C pz 168 -0.083246 7 C pz
Vector 44 Occ=2.000000D+00 E=-3.451122D-01
MO Center= 6.9D-01, 1.4D-01, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.129539 12 C px 221 0.126384 9 O py
423 -0.121499 16 C px 225 0.110925 9 O py
593 0.107646 24 H s 512 -0.097724 19 O pz
135 0.093849 6 C pz 303 0.091766 12 C px
94 -0.090499 4 C px 394 0.090734 15 C px
Vector 45 Occ=2.000000D+00 E=-3.341472D-01
MO Center= -2.8D+00, 2.5D-01, 8.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 0.169665 20 O py 541 0.166684 20 O pz
633 0.162567 28 H s 542 -0.141894 20 O s
97 0.128354 4 C s 544 0.126096 20 O py
95 -0.119671 4 C py 632 0.118978 28 H s
537 0.117789 20 O pz 536 0.116382 20 O py
Vector 46 Occ=2.000000D+00 E=-3.267697D-01
MO Center= -1.4D+00, -6.3D-01, -6.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.155818 1 O px 10 0.144144 1 O s
65 -0.137674 3 C px 35 -0.131602 2 C s
11 0.113696 1 O px 3 0.109584 1 O px
6 0.109911 1 O s 36 0.103333 2 C px
64 0.098926 3 C s 573 0.096523 22 H s
Vector 47 Occ=2.000000D+00 E=-3.117318D-01
MO Center= 8.3D-01, 2.3D-01, 5.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
454 0.132966 17 O pz 481 -0.130476 18 O px
425 -0.106162 16 C pz 485 -0.101501 18 O px
455 0.099366 17 O s 458 0.096297 17 O pz
482 0.096545 18 O py 450 0.094112 17 O pz
484 0.093059 18 O s 249 -0.091268 10 C px
Vector 48 Occ=2.000000D+00 E=-3.086901D-01
MO Center= 1.5D+00, 4.3D-01, 7.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.232646 18 O py 486 0.201676 18 O py
221 -0.162545 9 O py 478 0.158951 18 O py
366 0.147234 14 C py 225 -0.142038 9 O py
217 -0.110256 9 O py 362 0.096486 14 C py
454 -0.086484 17 O pz 370 0.082843 14 C py
Vector 49 Occ=2.000000D+00 E=-3.024383D-01
MO Center= 8.9D-01, 3.1D-01, 9.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
454 0.229008 17 O pz 455 0.222367 17 O s
425 -0.168713 16 C pz 450 0.163142 17 O pz
458 0.158165 17 O pz 222 -0.156307 9 O pz
451 0.148647 17 O s 226 -0.132403 9 O pz
421 -0.115309 16 C pz 484 -0.110853 18 O s
Vector 50 Occ=2.000000D+00 E=-2.998670D-01
MO Center= -1.2D+00, -4.3D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.165357 4 C px 7 0.153646 1 O px
10 0.126026 1 O s 118 -0.119743 5 H s
11 0.117946 1 O px 90 0.112604 4 C px
3 0.108232 1 O px 6 0.106609 1 O s
133 -0.096265 6 C px 117 -0.093796 5 H s
Vector 51 Occ=2.000000D+00 E=-2.861495D-01
MO Center= 2.4D+00, 4.1D-01, -1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.147450 12 C pz 603 -0.140945 25 H s
338 -0.137270 13 C pz 280 -0.121025 11 C pz
602 -0.112157 25 H s 278 -0.108373 11 C px
583 0.108885 23 H s 336 -0.107087 13 C px
305 0.102060 12 C pz 604 -0.098860 25 H s
Vector 52 Occ=2.000000D+00 E=-2.776989D-01
MO Center= -7.7D-01, 5.3D-02, 9.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.175699 17 O py 424 0.165538 16 C py
457 0.152532 17 O py 511 0.145268 19 O py
515 0.128852 19 O py 449 0.119908 17 O py
134 0.115255 6 C py 420 0.110173 16 C py
163 0.104283 7 C py 428 0.100714 16 C py
Vector 53 Occ=2.000000D+00 E=-2.700360D-01
MO Center= 1.0D+00, 1.7D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.173943 18 O px 484 -0.149249 18 O s
365 -0.132129 14 C px 485 0.131313 18 O px
8 -0.121910 1 O py 477 0.121543 18 O px
222 0.110049 9 O pz 12 -0.107473 1 O py
369 -0.104394 14 C px 613 0.100270 26 H s
Vector 54 Occ=2.000000D+00 E=-2.636269D-01
MO Center= -9.2D-01, -7.7D-01, -1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.251823 1 O py 12 0.220710 1 O py
4 0.172775 1 O py 37 0.121751 2 C py
38 -0.099676 2 C pz 45 0.092980 2 C py
166 0.092793 7 C px 540 0.093017 20 O py
426 -0.087245 16 C s 222 0.082209 9 O pz
Vector 55 Occ=2.000000D+00 E=-2.564115D-01
MO Center= 4.5D-01, 1.0D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.143789 19 O px 255 0.139902 10 C pz
514 -0.117597 19 O px 222 -0.109912 9 O pz
483 -0.105764 18 O pz 251 0.104727 10 C pz
506 -0.100303 19 O px 513 0.098705 19 O s
453 -0.094975 17 O py 487 -0.094177 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.498502D-01
MO Center= -1.2D+00, 3.1D-02, 7.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.161829 6 C px 104 0.158826 4 C pz
453 -0.158088 17 O py 457 -0.138474 17 O py
72 0.128888 3 C s 511 0.125223 19 O py
424 -0.122929 16 C py 510 0.118918 19 O px
515 0.111214 19 O py 541 0.111597 20 O pz
Vector 57 Occ=2.000000D+00 E=-2.343345D-01
MO Center= 6.1D-01, -1.0D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.151681 18 O py 486 0.136983 18 O py
308 -0.130351 12 C py 36 -0.127412 2 C px
279 -0.122845 11 C py 7 0.111763 1 O px
141 0.111021 6 C px 478 0.103795 18 O py
65 0.100839 3 C px 312 -0.099820 12 C py
Vector 58 Occ=2.000000D+00 E=-2.250666D-01
MO Center= -4.6D-01, -1.2D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.129741 12 C py 511 0.119667 19 O py
515 0.108372 19 O py 36 -0.102537 2 C px
221 -0.099262 9 O py 312 0.098485 12 C py
482 -0.097797 18 O py 573 -0.092092 22 H s
133 0.091221 6 C px 337 0.090825 13 C py
Vector 59 Occ=2.000000D+00 E=-2.207559D-01
MO Center= -1.6D+00, -6.1D-01, -4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.173923 19 O py 515 0.158482 19 O py
7 -0.150441 1 O px 8 -0.141082 1 O py
11 -0.130582 1 O px 12 -0.129458 1 O py
67 0.120566 3 C pz 507 0.119168 19 O py
510 -0.116656 19 O px 9 0.107902 1 O pz
Vector 60 Occ=2.000000D+00 E=-2.175884D-01
MO Center= -8.1D-01, -2.8D-01, 4.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.204884 9 O pz 226 0.177579 9 O pz
510 -0.152715 19 O px 197 -0.142825 8 C pz
218 0.142489 9 O pz 164 0.141348 7 C pz
193 -0.136342 8 C pz 514 -0.136964 19 O px
137 0.131882 6 C px 512 0.126505 19 O pz
Vector 61 Occ=2.000000D+00 E=-1.933918D-01
MO Center= -3.3D+00, 2.1D-01, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
541 0.257240 20 O pz 545 0.213262 20 O pz
141 0.200737 6 C px 537 0.180180 20 O pz
542 -0.179633 20 O s 104 0.175943 4 C pz
511 -0.175759 19 O py 515 -0.159514 19 O py
96 -0.146695 4 C pz 538 -0.129052 20 O s
Vector 62 Occ=2.000000D+00 E=-1.599727D-01
MO Center= -8.7D-03, -2.8D-01, -5.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.171617 1 O py 12 0.162791 1 O py
192 -0.156554 8 C py 163 -0.146907 7 C py
250 0.136062 10 C py 196 -0.132195 8 C py
511 0.127723 19 O py 167 -0.120818 7 C py
515 0.120720 19 O py 4 0.118108 1 O py
Vector 63 Occ=2.000000D+00 E=-1.436712D-01
MO Center= 1.7D+00, 4.4D-01, 6.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
395 0.223182 15 C py 453 -0.194647 17 O py
457 -0.182275 17 O py 399 0.177308 15 C py
391 0.145541 15 C py 403 0.140890 15 C py
449 -0.133892 17 O py 482 -0.134362 18 O py
308 -0.131221 12 C py 486 -0.128482 18 O py
Vector 64 Occ=2.000000D+00 E=-1.356909D-01
MO Center= -2.0D+00, 4.9D-01, 8.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.255897 17 O px 456 0.256574 17 O px
539 0.243354 20 O px 543 0.234399 20 O px
448 0.178986 17 O px 535 0.169320 20 O px
97 -0.167557 4 C s 427 -0.163268 16 C px
540 0.163567 20 O py 544 0.152577 20 O py
Vector 65 Occ=2.000000D+00 E=-1.220738D-01
MO Center= -1.1D+00, 3.7D-01, 7.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 0.231971 17 O px 452 0.230721 17 O px
539 -0.200675 20 O px 543 -0.192314 20 O px
448 0.161532 17 O px 427 -0.140570 16 C px
535 -0.139509 20 O px 97 0.128885 4 C s
540 -0.126728 20 O py 544 -0.121823 20 O py
Vector 66 Occ=2.000000D+00 E=-1.205146D-01
MO Center= 1.2D+00, 3.6D-01, 2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.168218 11 C py 337 -0.168984 13 C py
341 -0.162120 13 C py 283 0.152363 11 C py
221 -0.139479 9 O py 225 -0.136449 9 O py
539 -0.130991 20 O px 543 -0.125025 20 O px
482 0.124118 18 O py 486 0.121602 18 O py
Vector 67 Occ=2.000000D+00 E=-8.467155D-02
MO Center= -1.7D+00, -7.9D-01, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.167954 2 C py 66 -0.167674 3 C py
163 0.168196 7 C py 41 -0.163600 2 C py
12 0.161736 1 O py 8 0.160788 1 O py
171 0.155471 7 C py 70 -0.145069 3 C py
71 0.145151 3 C pz 167 0.134393 7 C py
Vector 68 Occ=2.000000D+00 E=-7.271100D-03
MO Center= -1.6D+00, -4.3D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.221528 6 C py 196 0.218848 8 C py
200 0.212763 8 C py 75 0.209124 3 C pz
192 0.203509 8 C py 134 -0.189622 6 C py
403 0.168078 15 C py 171 -0.153157 7 C py
70 -0.148293 3 C py 120 -0.144784 5 H s
Vector 69 Occ=0.000000D+00 E= 5.737624D-02
MO Center= 1.2D+00, 2.1D-01, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.313560 12 C py 104 0.253813 4 C pz
428 0.237198 16 C py 312 0.228274 12 C py
73 -0.225256 3 C px 199 -0.209078 8 C px
370 -0.201338 14 C py 74 0.200207 3 C py
46 0.189491 2 C pz 424 0.187304 16 C py
Vector 70 Occ=0.000000D+00 E= 6.305557D-02
MO Center= 5.6D+00, 1.5D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.649364 12 C s 605 -3.569498 25 H s
344 2.334089 13 C px 256 -2.114889 10 C s
343 1.824171 13 C s 595 -1.799703 24 H s
286 -1.739278 11 C px 402 1.725364 15 C px
72 1.563331 3 C s 317 -1.519637 12 C pz
Vector 71 Occ=0.000000D+00 E= 7.988320D-02
MO Center= 5.1D+00, 9.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
595 4.776137 24 H s 315 -3.248995 12 C px
317 1.773497 12 C pz 375 1.729230 14 C pz
585 1.438044 23 H s 615 -1.402044 26 H s
344 1.392129 13 C px 605 -1.360658 25 H s
201 -0.973995 8 C pz 314 -0.881110 12 C s
Vector 72 Occ=0.000000D+00 E= 9.051470D-02
MO Center= -2.6D+00, -2.0D+00, -3.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 2.927540 22 H s 565 1.989383 21 H s
73 1.821610 3 C px 46 1.807236 2 C pz
74 1.610565 3 C py 585 1.588531 23 H s
199 1.483920 8 C px 170 1.438449 7 C px
288 1.311093 11 C pz 43 -1.213211 2 C s
Vector 73 Occ=0.000000D+00 E= 9.826241D-02
MO Center= 2.1D+00, 5.0D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.935859 13 C py 258 0.651667 10 C py
120 -0.597800 5 H s 431 -0.531773 16 C px
72 0.524438 3 C s 403 -0.428262 15 C py
635 -0.411146 28 H s 75 0.379890 3 C pz
402 0.377540 15 C px 104 0.375393 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.026666D-01
MO Center= 3.4D+00, 3.7D-01, -1.3D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.939934 12 C s 585 -5.606482 23 H s
288 -5.323002 11 C pz 605 4.955228 25 H s
256 -3.520115 10 C s 344 -3.353313 13 C px
259 3.180258 10 C pz 286 -2.555169 11 C px
375 2.519552 14 C pz 404 -2.531712 15 C pz
Vector 75 Occ=0.000000D+00 E= 1.071162D-01
MO Center= -3.4D+00, -3.0D-01, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.103591 5 H s 101 -2.043683 4 C s
102 1.639296 4 C px 314 -1.624967 12 C s
141 1.540758 6 C px 140 -1.394085 6 C s
72 -1.346466 3 C s 635 1.329073 28 H s
46 -1.317608 2 C pz 565 -1.309466 21 H s
Vector 76 Occ=0.000000D+00 E= 1.193658D-01
MO Center= -1.3D+00, 3.5D-01, 2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 3.710167 22 H s 314 3.374036 12 C s
199 3.242078 8 C px 75 2.902976 3 C pz
256 -2.772652 10 C s 605 -2.678342 25 H s
346 2.490266 13 C pz 72 2.167518 3 C s
74 1.883339 3 C py 73 1.841932 3 C px
Vector 77 Occ=0.000000D+00 E= 1.228414D-01
MO Center= 1.7D+00, 1.1D-01, -6.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
605 5.249852 25 H s 595 -5.205679 24 H s
314 -5.122559 12 C s 256 4.800840 10 C s
315 4.465511 12 C px 585 3.610949 23 H s
575 -3.324222 22 H s 199 -3.306674 8 C px
72 -3.204652 3 C s 344 -3.136620 13 C px
Vector 78 Occ=0.000000D+00 E= 1.272199D-01
MO Center= 3.6D-01, -1.2D-01, -5.3D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.131997 12 C px 256 5.097064 10 C s
595 -5.048173 24 H s 585 4.367597 23 H s
605 4.216989 25 H s 343 -4.195178 13 C s
314 -3.912063 12 C s 288 3.648344 11 C pz
286 3.482582 11 C px 285 3.341678 11 C s
Vector 79 Occ=0.000000D+00 E= 1.328254D-01
MO Center= -2.2D-01, -1.6D-01, 1.1D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.641468 12 C s 256 3.426643 10 C s
346 -2.866083 13 C pz 375 2.653791 14 C pz
73 -2.558515 3 C px 103 2.524258 4 C py
575 -2.423860 22 H s 199 -2.391799 8 C px
625 2.349163 27 H s 120 2.320235 5 H s
Vector 80 Occ=0.000000D+00 E= 1.398492D-01
MO Center= -8.8D-01, -3.4D-01, 2.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 5.902593 22 H s 120 -4.591519 5 H s
73 3.060929 3 C px 74 3.010720 3 C py
256 2.565774 10 C s 75 2.443891 3 C pz
102 -2.335568 4 C px 103 -2.200548 4 C py
286 2.185584 11 C px 72 -2.123870 3 C s
Vector 81 Occ=0.000000D+00 E= 1.421244D-01
MO Center= 3.1D+00, 9.4D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.853534 8 C px 314 1.843323 12 C s
73 1.750775 3 C px 432 -1.742578 16 C py
103 -1.662243 4 C py 170 -1.609125 7 C px
120 -1.563255 5 H s 140 1.527908 6 C s
403 1.494194 15 C py 256 -1.251758 10 C s
Vector 82 Occ=0.000000D+00 E= 1.505415D-01
MO Center= -1.7D+00, -3.7D-01, 1.2D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 -5.114265 22 H s 120 4.817036 5 H s
141 4.027089 6 C px 72 3.998182 3 C s
314 3.834931 12 C s 625 -3.374524 27 H s
73 -3.096782 3 C px 143 3.091846 6 C pz
595 2.802473 24 H s 103 2.771824 4 C py
Vector 83 Occ=0.000000D+00 E= 1.636802D-01
MO Center= -2.7D-01, -1.4D+00, -7.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.688009 8 C px 343 -4.896046 13 C s
46 -4.702409 2 C pz 346 4.701634 13 C pz
172 -4.619416 7 C pz 431 -4.639101 16 C px
257 4.579239 10 C px 75 3.550824 3 C pz
373 -3.568135 14 C px 375 -3.512563 14 C pz
Vector 84 Occ=0.000000D+00 E= 1.684409D-01
MO Center= 4.8D+00, 1.6D+00, 2.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.297638 12 C s 256 -10.523812 10 C s
72 7.741198 3 C s 257 7.482595 10 C px
199 7.432666 8 C px 346 7.438850 13 C pz
605 -6.685382 25 H s 259 6.512860 10 C pz
286 -6.341466 11 C px 101 5.066551 4 C s
Vector 85 Occ=0.000000D+00 E= 1.755942D-01
MO Center= 2.8D+00, 7.3D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 3.929044 15 C py 258 -3.370948 10 C py
374 -2.844932 14 C py 314 -2.419034 12 C s
432 -2.195569 16 C py 256 1.997869 10 C s
287 1.985188 11 C py 402 -1.864101 15 C px
72 -1.522097 3 C s 46 1.394333 2 C pz
Vector 86 Occ=0.000000D+00 E= 1.791592D-01
MO Center= -4.4D-01, -3.1D-01, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 -2.858317 13 C pz 375 2.834435 14 C pz
46 2.720413 2 C pz 285 -2.639799 11 C s
565 2.131819 21 H s 316 -2.100589 12 C py
172 2.047425 7 C pz 258 -2.056526 10 C py
605 1.951910 25 H s 199 -1.910932 8 C px
Vector 87 Occ=0.000000D+00 E= 1.810390D-01
MO Center= 2.0D+00, 4.9D-01, -8.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.723009 11 C px 314 -3.721103 12 C s
256 3.332172 10 C s 101 -3.124290 4 C s
402 -3.121883 15 C px 104 3.027899 4 C pz
199 -3.031322 8 C px 257 -2.946671 10 C px
595 2.839940 24 H s 43 2.744166 2 C s
Vector 88 Occ=0.000000D+00 E= 1.827833D-01
MO Center= 3.0D+00, 6.6D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
595 5.786250 24 H s 317 4.622743 12 C pz
343 -4.368011 13 C s 315 -3.801094 12 C px
402 -3.787898 15 C px 372 -3.356105 14 C s
286 2.864945 11 C px 346 2.700745 13 C pz
433 -2.427135 16 C pz 44 -2.275440 2 C px
Vector 89 Occ=0.000000D+00 E= 1.873867D-01
MO Center= 2.4D+00, 1.1D-02, -1.0D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -10.057557 12 C s 256 9.571043 10 C s
286 6.622069 11 C px 375 -6.413080 14 C pz
315 5.959268 12 C px 72 -5.778237 3 C s
259 -5.464528 10 C pz 595 -4.817661 24 H s
285 4.709570 11 C s 198 3.933965 8 C s
Vector 90 Occ=0.000000D+00 E= 1.882704D-01
MO Center= 1.1D-01, -3.2D-01, 1.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.120764 8 C px 104 -3.747639 4 C pz
46 3.589467 2 C pz 259 3.109176 10 C pz
45 2.811083 2 C py 171 2.676286 7 C py
140 2.649757 6 C s 101 2.317169 4 C s
459 -2.123754 17 O s 75 -2.090046 3 C pz
Vector 91 Occ=0.000000D+00 E= 1.938479D-01
MO Center= -3.7D-01, 3.8D-01, -1.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.830641 4 C px 433 2.836006 16 C pz
625 -2.734739 27 H s 345 -2.567095 13 C py
104 -2.552771 4 C pz 120 2.561724 5 H s
170 2.487290 7 C px 605 2.361907 25 H s
259 2.342250 10 C pz 402 2.316359 15 C px
Vector 92 Occ=0.000000D+00 E= 1.962729D-01
MO Center= -1.3D+00, -1.2D+00, -2.0D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 5.809266 3 C pz 74 5.743106 3 C py
575 5.611199 22 H s 199 5.436119 8 C px
346 5.322109 13 C pz 404 5.347310 15 C pz
343 -4.795591 13 C s 288 4.471340 11 C pz
605 -4.374199 25 H s 46 4.163973 2 C pz
Vector 93 Occ=0.000000D+00 E= 2.050625D-01
MO Center= 1.3D+00, -1.5D-01, -1.2D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.815956 12 C s 288 -9.261984 11 C pz
256 -8.580403 10 C s 585 -8.550842 23 H s
286 -8.191177 11 C px 605 6.540043 25 H s
344 -6.326129 13 C px 198 -6.190321 8 C s
404 -6.100432 15 C pz 259 5.933620 10 C pz
Vector 94 Occ=0.000000D+00 E= 2.061208D-01
MO Center= -1.4D+00, -2.8D-01, -8.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.019179 12 C s 72 6.226406 3 C s
256 -4.450835 10 C s 288 -4.450559 11 C pz
104 4.281637 4 C pz 75 4.008241 3 C pz
286 -3.957162 11 C px 585 -3.441492 23 H s
344 -3.368766 13 C px 259 3.228662 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.081303D-01
MO Center= -1.9D+00, -1.9D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.920831 4 C pz 72 5.210934 3 C s
314 4.373647 12 C s 120 -4.331841 5 H s
142 4.156818 6 C py 141 3.552449 6 C px
171 -3.424682 7 C py 346 3.158514 13 C pz
73 -3.050030 3 C px 343 -3.024786 13 C s
Vector 96 Occ=0.000000D+00 E= 2.123094D-01
MO Center= 4.4D-01, -3.5D-01, -4.2D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.587443 12 C s 256 -7.096419 10 C s
288 -6.843702 11 C pz 344 -5.736324 13 C px
286 -5.150205 11 C px 259 4.950280 10 C pz
72 4.535711 3 C s 585 -4.527298 23 H s
257 4.302274 10 C px 605 4.089473 25 H s
Vector 97 Occ=0.000000D+00 E= 2.187824D-01
MO Center= -1.9D-01, 3.2D-01, -9.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.598238 2 C pz 75 -4.734198 3 C pz
199 4.607304 8 C px 257 3.938434 10 C px
201 -3.812823 8 C pz 288 -3.695567 11 C pz
141 3.583888 6 C px 317 3.391469 12 C pz
343 -3.282145 13 C s 103 -3.147383 4 C py
Vector 98 Occ=0.000000D+00 E= 2.205711D-01
MO Center= -4.1D-02, -3.7D-01, 1.8D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -5.239309 14 C py 345 4.849604 13 C py
403 4.325656 15 C py 120 4.112425 5 H s
199 4.033871 8 C px 102 3.470279 4 C px
314 -3.459021 12 C s 171 -3.392319 7 C py
142 2.850149 6 C py 200 2.606617 8 C py
Vector 99 Occ=0.000000D+00 E= 2.273477D-01
MO Center= -1.2D+00, -3.7D-01, -8.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.278311 8 C px 73 5.291512 3 C px
575 5.209210 22 H s 402 4.943427 15 C px
344 4.884629 13 C px 315 -4.851975 12 C px
74 4.339857 3 C py 431 -4.331845 16 C px
288 -3.789790 11 C pz 170 3.514048 7 C px
Vector 100 Occ=0.000000D+00 E= 2.310209D-01
MO Center= 1.3D+00, -2.5D-01, -2.8D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.838993 12 C s 256 -18.853098 10 C s
72 16.475212 3 C s 315 -15.916992 12 C px
343 12.498510 13 C s 286 -11.127081 11 C px
285 -10.917864 11 C s 141 8.870982 6 C px
595 7.952745 24 H s 259 7.549987 10 C pz
Vector 101 Occ=0.000000D+00 E= 2.339838D-01
MO Center= 1.4D-01, 8.9D-02, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.986252 12 C s 256 -9.287290 10 C s
343 9.283406 13 C s 72 8.301976 3 C s
285 -7.985012 11 C s 286 -7.946011 11 C px
141 7.324318 6 C px 74 6.019177 3 C py
315 -5.718735 12 C px 257 -5.538791 10 C px
Vector 102 Occ=0.000000D+00 E= 2.377987D-01
MO Center= -1.3D-01, 2.4D-01, -4.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 6.563996 12 C pz 314 6.149778 12 C s
199 5.935598 8 C px 595 5.351795 24 H s
372 -5.254095 14 C s 120 5.023530 5 H s
257 4.750380 10 C px 171 -4.687901 7 C py
256 -4.641606 10 C s 104 -4.594189 4 C pz
Vector 103 Occ=0.000000D+00 E= 2.407316D-01
MO Center= 1.6D+00, 5.7D-02, 7.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.433568 12 C s 256 -12.712153 10 C s
286 -9.377397 11 C px 343 8.057610 13 C s
285 -7.724133 11 C s 315 -6.714726 12 C px
72 6.240931 3 C s 375 -5.112411 14 C pz
198 -4.785169 8 C s 605 -4.718571 25 H s
Vector 104 Occ=0.000000D+00 E= 2.425384D-01
MO Center= 9.5D-01, -1.2D-01, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 10.132603 13 C s 285 -8.338392 11 C s
314 -6.904909 12 C s 315 -6.830975 12 C px
372 6.812184 14 C s 170 6.323342 7 C px
199 -5.750490 8 C px 402 5.771348 15 C px
346 -5.696711 13 C pz 141 -5.475610 6 C px
Vector 105 Occ=0.000000D+00 E= 2.448966D-01
MO Center= 3.6D-02, -5.5D-02, -3.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.309184 12 C s 72 12.083076 3 C s
141 10.138697 6 C px 172 -8.439458 7 C pz
75 8.229740 3 C pz 104 8.262286 4 C pz
256 -6.998664 10 C s 140 -6.648027 6 C s
103 6.462780 4 C py 46 -5.306712 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.508839D-01
MO Center= 2.5D-01, -3.3D-01, -8.2D-02, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 27.410815 13 C s 285 -21.942609 11 C s
317 -19.593846 12 C pz 199 -16.290727 8 C px
346 -15.181082 13 C pz 372 13.795769 14 C s
315 -11.981409 12 C px 257 -11.690997 10 C px
141 -11.597988 6 C px 286 -11.507184 11 C px
Vector 107 Occ=0.000000D+00 E= 2.553808D-01
MO Center= -1.2D-01, -6.1D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.344127 12 C s 72 7.114418 3 C s
74 5.580044 3 C py 256 -5.487418 10 C s
45 -4.813281 2 C py 104 4.742407 4 C pz
372 -4.220285 14 C s 170 3.820272 7 C px
75 3.776192 3 C pz 344 -3.589974 13 C px
Vector 108 Occ=0.000000D+00 E= 2.619505D-01
MO Center= -6.9D-01, -2.3D-01, -9.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 24.949237 10 C s 285 21.309575 11 C s
286 21.086543 11 C px 314 -20.703801 12 C s
43 19.188175 2 C s 343 -19.051755 13 C s
75 18.906454 3 C pz 104 17.646218 4 C pz
317 17.234611 12 C pz 141 16.936649 6 C px
Vector 109 Occ=0.000000D+00 E= 2.653322D-01
MO Center= -5.6D-01, -5.7D-01, -2.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.935465 12 C s 256 -11.006286 10 C s
286 -6.641385 11 C px 103 -6.008890 4 C py
43 -5.731582 2 C s 285 -5.591969 11 C s
72 5.257023 3 C s 259 5.259833 10 C pz
46 4.985554 2 C pz 201 -4.816632 8 C pz
Vector 110 Occ=0.000000D+00 E= 2.687257D-01
MO Center= -1.5D+00, -9.6D-01, 7.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.804858 3 C s 314 11.391789 12 C s
73 -10.830039 3 C px 343 10.227346 13 C s
141 10.160974 6 C px 104 9.268050 4 C pz
199 -9.126109 8 C px 257 -8.608766 10 C px
198 -8.096240 8 C s 285 -7.740960 11 C s
Vector 111 Occ=0.000000D+00 E= 2.748278D-01
MO Center= -9.6D-01, 3.0D-01, -4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.005266 12 C s 72 9.754784 3 C s
256 -7.018575 10 C s 199 6.862675 8 C px
343 -6.559492 13 C s 346 6.148030 13 C pz
257 5.831940 10 C px 372 -5.409385 14 C s
172 -4.480191 7 C pz 103 4.401236 4 C py
Vector 112 Occ=0.000000D+00 E= 2.835720D-01
MO Center= 2.0D-01, 5.5D-01, 2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.876008 12 C s 256 -11.519678 10 C s
72 8.596631 3 C s 375 -6.945227 14 C pz
286 -6.215327 11 C px 344 6.082079 13 C px
172 -5.874618 7 C pz 605 -5.899058 25 H s
346 5.129217 13 C pz 373 -5.014492 14 C px
Vector 113 Occ=0.000000D+00 E= 2.852678D-01
MO Center= -5.1D-02, -5.1D-02, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.955445 3 C s 375 -6.333884 14 C pz
256 -5.998361 10 C s 170 5.778138 7 C px
314 5.551500 12 C s 104 5.462707 4 C pz
75 4.742187 3 C pz 74 4.596995 3 C py
402 4.500320 15 C px 431 -4.248911 16 C px
Vector 114 Occ=0.000000D+00 E= 2.910119D-01
MO Center= 5.3D-02, -1.6D-01, 7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -26.840905 12 C s 256 25.347136 10 C s
286 17.978045 11 C px 285 17.722115 11 C s
343 -14.834338 13 C s 72 -12.206409 3 C s
317 12.106886 12 C pz 198 11.721252 8 C s
43 10.740469 2 C s 315 10.768837 12 C px
Vector 115 Occ=0.000000D+00 E= 2.950543D-01
MO Center= -4.6D-01, 3.6D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.746913 4 C py 104 9.570034 4 C pz
72 9.122587 3 C s 73 -9.106357 3 C px
140 -7.682057 6 C s 141 6.986933 6 C px
199 -6.584551 8 C px 75 6.337169 3 C pz
43 6.193064 2 C s 200 -5.422420 8 C py
Vector 116 Occ=0.000000D+00 E= 2.963085D-01
MO Center= -2.7D-01, -4.2D-01, -7.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.043710 3 C px 343 11.377225 13 C s
285 -11.149150 11 C s 104 -10.565298 4 C pz
256 -9.768763 10 C s 286 -8.906792 11 C px
140 8.671749 6 C s 43 -8.584302 2 C s
317 -8.215656 12 C pz 403 7.622458 15 C py
Vector 117 Occ=0.000000D+00 E= 3.053500D-01
MO Center= -3.9D-01, -4.1D-01, -5.7D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.670195 12 C s 256 -13.408969 10 C s
286 -7.186786 11 C px 257 5.661763 10 C px
259 5.446808 10 C pz 43 -5.144658 2 C s
372 -5.107731 14 C s 72 5.070293 3 C s
101 5.058472 4 C s 75 -4.888454 3 C pz
Vector 118 Occ=0.000000D+00 E= 3.081456D-01
MO Center= 1.1D+00, -7.5D-02, 7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -18.381723 13 C s 285 18.180185 11 C s
346 13.429581 13 C pz 317 10.915904 12 C pz
257 10.619983 10 C px 199 9.837500 8 C px
315 9.052919 12 C px 286 8.953229 11 C px
198 8.323755 8 C s 141 7.576387 6 C px
Vector 119 Occ=0.000000D+00 E= 3.107212D-01
MO Center= 1.1D+00, 6.8D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 23.842337 11 C s 343 -23.159920 13 C s
317 16.903823 12 C pz 256 15.048816 10 C s
286 14.711618 11 C px 104 13.415554 4 C pz
43 12.781567 2 C s 141 12.300788 6 C px
315 12.186451 12 C px 73 -12.091895 3 C px
Vector 120 Occ=0.000000D+00 E= 3.189348D-01
MO Center= -1.3D-01, 3.9D-01, -2.5D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 29.387488 12 C s 72 26.098217 3 C s
141 19.851475 6 C px 256 -19.124649 10 C s
104 15.982379 4 C pz 286 -13.117940 11 C px
75 10.613206 3 C pz 140 -10.607715 6 C s
172 -8.291777 7 C pz 198 -8.232615 8 C s
Vector 121 Occ=0.000000D+00 E= 3.232469D-01
MO Center= -1.1D-01, -3.0D-01, 5.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.748898 10 C px 314 6.742109 12 C s
170 6.363600 7 C px 258 6.141674 10 C py
256 -5.149528 10 C s 346 4.894172 13 C pz
199 4.800371 8 C px 101 4.715733 4 C s
343 -4.436130 13 C s 141 -4.119901 6 C px
Vector 122 Occ=0.000000D+00 E= 3.287779D-01
MO Center= -3.7D-01, 4.5D-02, 1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 15.889275 3 C pz 143 13.809360 6 C pz
43 12.413507 2 C s 256 11.646985 10 C s
101 -11.355458 4 C s 257 -10.563845 10 C px
199 -9.630522 8 C px 259 -9.424494 10 C pz
140 -9.308439 6 C s 44 -9.033041 2 C px
Vector 123 Occ=0.000000D+00 E= 3.322445D-01
MO Center= 7.8D-01, 2.5D-01, 7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 42.967706 12 C s 256 -27.338289 10 C s
72 21.449641 3 C s 259 18.937079 10 C pz
286 -16.503508 11 C px 372 -15.334094 14 C s
172 -13.677065 7 C pz 199 13.159284 8 C px
141 12.891611 6 C px 257 12.343402 10 C px
Vector 124 Occ=0.000000D+00 E= 3.394579D-01
MO Center= -6.6D-02, -5.5D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.059765 13 C s 257 -8.760088 10 C px
46 8.435629 2 C pz 285 -7.886704 11 C s
171 7.602660 7 C py 317 -6.542769 12 C pz
402 6.243397 15 C px 259 -6.129946 10 C pz
372 5.588840 14 C s 344 5.226423 13 C px
Vector 125 Occ=0.000000D+00 E= 3.406650D-01
MO Center= 4.4D-01, -2.6D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 11.786163 3 C pz 72 10.907518 3 C s
141 10.023502 6 C px 140 -9.407053 6 C s
104 8.974396 4 C pz 257 -7.700044 10 C px
103 7.386651 4 C py 288 -6.727925 11 C pz
44 -6.450182 2 C px 43 6.090690 2 C s
Vector 126 Occ=0.000000D+00 E= 3.463341D-01
MO Center= -6.1D-02, 1.1D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.398730 12 C s 140 8.216379 6 C s
258 7.671063 10 C py 403 -7.560257 15 C py
104 -7.206779 4 C pz 259 6.878049 10 C pz
171 6.569461 7 C py 75 -5.990844 3 C pz
286 -5.940937 11 C px 74 -5.901818 3 C py
Vector 127 Occ=0.000000D+00 E= 3.491950D-01
MO Center= -4.7D-02, 1.3D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.789638 13 C s 285 -12.083522 11 C s
286 -9.278918 11 C px 317 -8.709571 12 C pz
258 -8.210629 10 C py 314 8.112336 12 C s
256 -7.919344 10 C s 200 7.563565 8 C py
104 -6.711588 4 C pz 403 6.607447 15 C py
Vector 128 Occ=0.000000D+00 E= 3.525822D-01
MO Center= 4.6D-01, -9.0D-02, -5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.508864 12 C s 256 -14.196975 10 C s
199 13.738736 8 C px 343 -13.426954 13 C s
372 -12.984586 14 C s 257 10.603549 10 C px
172 -9.927466 7 C pz 346 9.064504 13 C pz
259 8.716415 10 C pz 141 8.281247 6 C px
Vector 129 Occ=0.000000D+00 E= 3.586099D-01
MO Center= -6.1D-01, 2.8D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 17.669037 6 C px 72 13.802169 3 C s
104 13.007775 4 C pz 314 12.002609 12 C s
75 11.509334 3 C pz 44 -9.063922 2 C px
140 -7.575225 6 C s 74 7.506883 3 C py
346 7.083841 13 C pz 46 -6.264061 2 C pz
Vector 130 Occ=0.000000D+00 E= 3.639536D-01
MO Center= 2.5D-01, -2.7D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -21.778820 12 C s 256 19.900059 10 C s
72 -17.553373 3 C s 286 13.585642 11 C px
285 10.073663 11 C s 259 -9.091442 10 C pz
315 9.075924 12 C px 141 -8.888317 6 C px
402 -7.598262 15 C px 373 7.501116 14 C px
Vector 131 Occ=0.000000D+00 E= 3.700385D-01
MO Center= 5.5D-02, -2.5D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.416027 8 C px 343 -15.079104 13 C s
346 12.295158 13 C pz 285 9.936110 11 C s
72 7.896526 3 C s 431 -7.592116 16 C px
103 7.188549 4 C py 75 7.064202 3 C pz
315 7.063674 12 C px 286 7.007998 11 C px
Vector 132 Occ=0.000000D+00 E= 3.727002D-01
MO Center= 3.2D-01, 4.9D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 15.429151 13 C s 285 -13.352938 11 C s
286 -12.274416 11 C px 317 -11.310539 12 C pz
256 -10.321644 10 C s 314 8.673457 12 C s
402 7.823481 15 C px 44 6.573876 2 C px
433 6.544066 16 C pz 259 6.346750 10 C pz
Vector 133 Occ=0.000000D+00 E= 3.772344D-01
MO Center= -2.0D-01, 3.4D-02, -1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.300331 12 C s 199 16.112248 8 C px
141 14.708624 6 C px 372 -12.518196 14 C s
256 -12.207460 10 C s 72 12.106782 3 C s
201 -11.868216 8 C pz 343 -11.741696 13 C s
259 10.601700 10 C pz 346 8.570499 13 C pz
Vector 134 Occ=0.000000D+00 E= 3.821651D-01
MO Center= 1.8D+00, 4.5D-01, -4.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 23.576083 13 C s 317 -20.967781 12 C pz
285 -20.125592 11 C s 346 -17.194362 13 C pz
372 16.268955 14 C s 141 -13.028701 6 C px
402 12.856843 15 C px 199 -11.907160 8 C px
314 -11.641685 12 C s 257 -11.111258 10 C px
Vector 135 Occ=0.000000D+00 E= 3.855101D-01
MO Center= 1.0D+00, 1.3D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.903917 12 C s 259 10.580372 10 C pz
199 10.116439 8 C px 256 -10.042780 10 C s
101 8.626099 4 C s 257 8.354681 10 C px
375 7.334212 14 C pz 43 -7.257935 2 C s
403 7.123127 15 C py 75 -6.407501 3 C pz
Vector 136 Occ=0.000000D+00 E= 3.861116D-01
MO Center= -6.8D-01, -5.3D-01, -6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 17.450008 8 C px 314 13.971531 12 C s
141 9.303798 6 C px 256 -9.122474 10 C s
72 8.860798 3 C s 172 -8.894976 7 C pz
317 8.429918 12 C pz 343 -7.941136 13 C s
44 -7.792262 2 C px 372 -7.813987 14 C s
Vector 137 Occ=0.000000D+00 E= 3.893016D-01
MO Center= 7.6D-01, 3.8D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.182770 3 C s 285 -12.501347 11 C s
343 12.490266 13 C s 317 -10.900970 12 C pz
314 10.780066 12 C s 402 10.577828 15 C px
286 -9.364304 11 C px 257 -8.492771 10 C px
256 -8.446572 10 C s 104 8.024358 4 C pz
Vector 138 Occ=0.000000D+00 E= 3.922067D-01
MO Center= 6.2D-01, -1.3D-01, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 20.000905 12 C s 256 -16.791225 10 C s
72 15.805336 3 C s 259 14.074649 10 C pz
315 -12.550346 12 C px 201 -11.743774 8 C pz
199 9.390455 8 C px 375 8.012228 14 C pz
344 7.732218 13 C px 141 7.254061 6 C px
Vector 139 Occ=0.000000D+00 E= 3.941092D-01
MO Center= -1.4D-01, 2.0D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 21.667275 13 C s 285 -19.663997 11 C s
286 -18.590075 11 C px 256 -18.387366 10 C s
314 15.042534 12 C s 317 -14.603868 12 C pz
315 -13.116478 12 C px 104 -12.650777 4 C pz
44 11.389475 2 C px 43 -11.188792 2 C s
Vector 140 Occ=0.000000D+00 E= 3.973268D-01
MO Center= -1.3D-02, -3.6D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 8.553283 8 C pz 344 7.297882 13 C px
252 6.222307 10 C s 259 -5.792786 10 C pz
404 5.530988 15 C pz 343 5.462268 13 C s
73 5.337991 3 C px 72 -5.177733 3 C s
172 -5.147412 7 C pz 605 -5.113419 25 H s
Vector 141 Occ=0.000000D+00 E= 4.045525D-01
MO Center= -1.6D-01, 1.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.517871 12 C s 141 8.585261 6 C px
201 -7.948573 8 C pz 46 6.778570 2 C pz
199 6.364303 8 C px 170 -5.778571 7 C px
227 -5.545400 9 O s 288 -5.153059 11 C pz
72 5.017246 3 C s 259 5.032030 10 C pz
Vector 142 Occ=0.000000D+00 E= 4.090086D-01
MO Center= -1.9D-01, -3.7D-01, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -23.422579 13 C s 199 23.278630 8 C px
257 22.590873 10 C px 285 15.997032 11 C s
317 15.554291 12 C pz 346 14.131543 13 C pz
101 13.311349 4 C s 198 10.920855 8 C s
372 -10.241265 14 C s 258 9.202754 10 C py
Vector 143 Occ=0.000000D+00 E= 4.109875D-01
MO Center= -4.8D-01, -3.0D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 17.675447 8 C px 343 -14.485673 13 C s
317 12.615836 12 C pz 285 10.969806 11 C s
286 8.959486 11 C px 172 -8.912351 7 C pz
346 8.622387 13 C pz 372 -8.299083 14 C s
198 7.943351 8 C s 44 -7.655286 2 C px
Vector 144 Occ=0.000000D+00 E= 4.175090D-01
MO Center= 1.1D+00, -8.0D-02, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -24.025395 12 C s 256 22.409411 10 C s
286 17.326098 11 C px 285 14.898055 11 C s
343 -14.046438 13 C s 72 -13.577625 3 C s
288 13.287088 11 C pz 259 -10.667421 10 C pz
315 10.214855 12 C px 585 8.190305 23 H s
Vector 145 Occ=0.000000D+00 E= 4.212565D-01
MO Center= -2.9D-01, -2.3D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.937888 12 C s 141 9.295532 6 C px
72 9.211559 3 C s 172 -8.446166 7 C pz
104 7.183254 4 C pz 346 6.121751 13 C pz
372 -6.120291 14 C s 256 -6.049401 10 C s
143 4.974029 6 C pz 343 -4.978224 13 C s
Vector 146 Occ=0.000000D+00 E= 4.259308D-01
MO Center= -2.6D-01, 1.9D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.986046 10 C px 431 -13.118405 16 C px
343 -12.625367 13 C s 314 -11.994786 12 C s
141 -10.834950 6 C px 199 10.887355 8 C px
198 10.550812 8 C s 72 -10.265264 3 C s
103 -8.894307 4 C py 404 8.545919 15 C pz
Vector 147 Occ=0.000000D+00 E= 4.289664D-01
MO Center= -7.3D-01, -5.5D-01, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.826864 12 C s 141 19.068616 6 C px
72 18.438377 3 C s 256 -14.179127 10 C s
170 -11.770561 7 C px 315 -11.212478 12 C px
372 -10.641684 14 C s 104 10.058665 4 C pz
431 9.051290 16 C px 259 8.935490 10 C pz
Vector 148 Occ=0.000000D+00 E= 4.331255D-01
MO Center= -8.6D-01, -1.2D-01, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.950682 12 C s 72 13.123624 3 C s
141 11.017657 6 C px 104 10.228018 4 C pz
256 -10.185019 10 C s 75 9.532640 3 C pz
372 -8.554083 14 C s 431 7.882947 16 C px
199 6.884901 8 C px 201 -6.801671 8 C pz
Vector 149 Occ=0.000000D+00 E= 4.408294D-01
MO Center= -1.1D+00, -2.6D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 10.594959 10 C s 314 -8.893298 12 C s
200 -7.207536 8 C py 286 6.842026 11 C px
73 -6.555553 3 C px 101 -6.500173 4 C s
141 6.496914 6 C px 172 6.321267 7 C pz
285 5.546566 11 C s 170 -5.281070 7 C px
Vector 150 Occ=0.000000D+00 E= 4.429604D-01
MO Center= -1.8D+00, -1.6D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -13.604308 13 C s 285 12.459068 11 C s
72 -10.520841 3 C s 286 10.277317 11 C px
256 9.630018 10 C s 170 -9.317078 7 C px
102 -8.739221 4 C px 314 -8.741510 12 C s
315 8.382500 12 C px 317 8.269022 12 C pz
Vector 151 Occ=0.000000D+00 E= 4.435113D-01
MO Center= -6.3D-01, -5.1D-01, -8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -18.796684 8 C px 172 17.537841 7 C pz
314 -16.795091 12 C s 256 15.163651 10 C s
72 -12.813685 3 C s 75 -10.621155 3 C pz
431 10.428766 16 C px 373 9.413175 14 C px
343 9.299315 13 C s 402 -9.307403 15 C px
Vector 152 Occ=0.000000D+00 E= 4.482352D-01
MO Center= -3.1D-01, 2.8D-01, 9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 11.775627 11 C s 172 -10.513474 7 C pz
343 -9.701192 13 C s 346 9.375682 13 C pz
286 8.333552 11 C px 198 8.157605 8 C s
170 -7.887878 7 C px 317 7.524857 12 C pz
46 -7.193900 2 C pz 256 6.934877 10 C s
Vector 153 Occ=0.000000D+00 E= 4.541626D-01
MO Center= -5.1D-01, -2.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 13.637747 6 C px 104 11.572409 4 C pz
75 11.303504 3 C pz 72 10.176807 3 C s
143 9.030529 6 C pz 44 -8.320701 2 C px
45 -8.348023 2 C py 74 7.895670 3 C py
101 -7.533885 4 C s 172 -7.513089 7 C pz
Vector 154 Occ=0.000000D+00 E= 4.588588D-01
MO Center= -1.3D+00, -2.1D-03, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 10.920883 6 C px 343 -10.887323 13 C s
285 10.220736 11 C s 73 -9.555442 3 C px
102 8.168908 4 C px 315 8.111843 12 C px
346 7.918134 13 C pz 172 -7.463257 7 C pz
286 6.629291 11 C px 256 6.550246 10 C s
Vector 155 Occ=0.000000D+00 E= 4.609233D-01
MO Center= -1.5D+00, -4.2D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -8.871228 3 C px 141 8.505997 6 C px
72 8.162608 3 C s 103 7.771539 4 C py
199 -7.477614 8 C px 314 6.745376 12 C s
143 6.685179 6 C pz 101 -6.070117 4 C s
575 -4.919144 22 H s 104 4.881134 4 C pz
Vector 156 Occ=0.000000D+00 E= 4.652570D-01
MO Center= -5.8D-01, 3.0D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 13.093948 6 C px 172 -12.300724 7 C pz
72 9.265962 3 C s 104 9.294391 4 C pz
314 7.678596 12 C s 517 7.115232 19 O s
75 6.900014 3 C pz 140 -6.389430 6 C s
44 -5.824708 2 C px 430 -5.392086 16 C s
Vector 157 Occ=0.000000D+00 E= 4.695397D-01
MO Center= -3.6D-01, -1.1D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 11.379815 6 C px 314 11.195295 12 C s
343 -9.163243 13 C s 199 9.027396 8 C px
317 8.787567 12 C pz 372 -8.719076 14 C s
346 7.938545 13 C pz 285 7.463392 11 C s
170 -7.194109 7 C px 624 7.207880 27 H s
Vector 158 Occ=0.000000D+00 E= 4.803280D-01
MO Center= -6.4D-01, -3.3D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.186913 8 C px 343 -6.965097 13 C s
101 6.782829 4 C s 314 6.523404 12 C s
257 5.821453 10 C px 285 5.844350 11 C s
546 -5.846666 20 O s 346 5.770832 13 C pz
258 5.314721 10 C py 288 -5.276699 11 C pz
Vector 159 Occ=0.000000D+00 E= 4.820983D-01
MO Center= 3.9D-01, 2.8D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.588624 12 C s 433 10.796341 16 C pz
172 -10.676922 7 C pz 259 8.149884 10 C pz
404 -7.267069 15 C pz 372 -6.858565 14 C s
199 6.715791 8 C px 227 -6.556206 9 O s
256 -6.524450 10 C s 517 -5.454497 19 O s
Vector 160 Occ=0.000000D+00 E= 4.909079D-01
MO Center= -6.8D-01, -3.4D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 7.992517 15 C pz 143 -7.101843 6 C pz
259 -6.704007 10 C pz 199 6.536656 8 C px
431 -6.507985 16 C px 314 -6.451388 12 C s
402 6.290007 15 C px 288 6.151955 11 C pz
397 5.391488 15 C s 286 5.059437 11 C px
Vector 161 Occ=0.000000D+00 E= 4.957157D-01
MO Center= -1.6D+00, -5.7D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 17.726893 6 C px 104 10.679144 4 C pz
431 9.770034 16 C px 101 -9.070314 4 C s
170 -8.862076 7 C px 72 6.927060 3 C s
199 -6.708456 8 C px 43 6.444683 2 C s
402 -6.099249 15 C px 314 5.877530 12 C s
Vector 162 Occ=0.000000D+00 E= 4.977595D-01
MO Center= 1.2D-01, -3.4D-03, 7.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 22.615013 12 C s 72 19.609808 3 C s
256 -17.956773 10 C s 141 13.656557 6 C px
259 11.797496 10 C pz 375 11.579517 14 C pz
201 -10.984400 8 C pz 199 10.256977 8 C px
315 -9.257652 12 C px 488 -7.702772 18 O s
Vector 163 Occ=0.000000D+00 E= 5.004290D-01
MO Center= 3.7D-01, 1.5D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 -15.333738 15 C px 431 14.551919 16 C px
256 14.453128 10 C s 170 -12.883641 7 C px
199 -10.487274 8 C px 72 -9.834391 3 C s
285 9.636207 11 C s 317 8.459101 12 C pz
286 8.196814 11 C px 314 -8.195261 12 C s
Vector 164 Occ=0.000000D+00 E= 5.134747D-01
MO Center= -1.5D-01, 1.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.874542 12 C s 256 -12.399941 10 C s
199 9.286611 8 C px 172 -9.084039 7 C pz
72 8.765568 3 C s 143 7.310296 6 C pz
346 6.117340 13 C pz 404 5.365723 15 C pz
372 -5.265967 14 C s 375 -5.051872 14 C pz
Vector 165 Occ=0.000000D+00 E= 5.187481D-01
MO Center= -1.3D+00, 2.6D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 14.106198 6 C px 314 13.587003 12 C s
104 8.972727 4 C pz 546 7.935297 20 O s
72 7.301162 3 C s 404 -6.019746 15 C pz
259 5.595775 10 C pz 170 -5.446947 7 C px
256 -4.935772 10 C s 165 -4.904316 7 C s
Vector 166 Occ=0.000000D+00 E= 5.340498D-01
MO Center= 3.5D-01, 1.7D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.532810 6 C s 141 5.014673 6 C px
404 -4.296928 15 C pz 546 3.904697 20 O s
315 3.813404 12 C px 426 -3.323494 16 C s
97 -3.271134 4 C s 14 -3.090037 1 O s
595 -3.006889 24 H s 518 -2.969386 19 O px
Vector 167 Occ=0.000000D+00 E= 5.341769D-01
MO Center= -4.7D-01, -1.6D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 7.570680 18 O s 39 7.428997 2 C s
546 -6.546127 20 O s 143 -5.775276 6 C pz
431 5.462198 16 C px 170 -5.417546 7 C px
343 5.299840 13 C s 103 5.000586 4 C py
14 -4.971883 1 O s 286 -4.599138 11 C px
Vector 168 Occ=0.000000D+00 E= 5.414535D-01
MO Center= -6.6D-02, 5.5D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
517 12.938891 19 O s 404 9.202349 15 C pz
170 8.798150 7 C px 343 -8.405851 13 C s
314 -6.879480 12 C s 375 -6.718192 14 C pz
488 6.742867 18 O s 546 6.534611 20 O s
257 5.668513 10 C px 402 -5.540673 15 C px
Vector 169 Occ=0.000000D+00 E= 5.479439D-01
MO Center= 2.4D-01, 1.0D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.266158 10 C s 314 -14.179443 12 C s
72 -10.852670 3 C s 546 -7.697059 20 O s
141 -7.401563 6 C px 315 6.772888 12 C px
373 6.214805 14 C px 402 -5.891882 15 C px
431 5.811928 16 C px 172 5.652430 7 C pz
Vector 170 Occ=0.000000D+00 E= 5.520452D-01
MO Center= -2.8D-01, -6.6D-01, -1.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.182955 8 C px 256 -15.075577 10 C s
314 12.314789 12 C s 101 10.884688 4 C s
43 -10.690903 2 C s 75 -10.301014 3 C pz
46 9.317622 2 C pz 14 9.259751 1 O s
257 7.949215 10 C px 201 -7.885288 8 C pz
Vector 171 Occ=0.000000D+00 E= 5.546704D-01
MO Center= 9.1D-01, 2.6D-01, 4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 14.132191 6 C px 170 -12.050541 7 C px
257 -10.616669 10 C px 431 9.500728 16 C px
44 -8.467132 2 C px 101 -7.907704 4 C s
143 7.443115 6 C pz 517 -6.872730 19 O s
104 6.239526 4 C pz 256 6.225450 10 C s
Vector 172 Occ=0.000000D+00 E= 5.681172D-01
MO Center= 8.2D-01, 1.7D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 18.540744 12 C s 199 17.820559 8 C px
256 -12.877754 10 C s 141 11.353790 6 C px
172 -10.587216 7 C pz 372 -9.918712 14 C s
170 -9.856680 7 C px 346 9.032139 13 C pz
72 8.690164 3 C s 343 -8.038159 13 C s
Vector 173 Occ=0.000000D+00 E= 5.794993D-01
MO Center= 2.2D+00, 4.7D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 14.874953 13 C s 257 -11.357786 10 C px
199 -10.579246 8 C px 285 -9.025362 11 C s
314 -8.609365 12 C s 310 7.932700 12 C s
372 6.729752 14 C s 344 6.504335 13 C px
346 -6.183624 13 C pz 339 -5.963695 13 C s
Vector 174 Occ=0.000000D+00 E= 5.890014D-01
MO Center= -1.0D+00, -8.3D-02, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -11.683897 4 C s 68 10.978534 3 C s
199 8.111435 8 C px 172 -7.432650 7 C pz
343 -7.463343 13 C s 136 7.302040 6 C s
72 -7.048954 3 C s 104 -6.559067 4 C pz
257 6.431963 10 C px 165 -6.368598 7 C s
Vector 175 Occ=0.000000D+00 E= 5.925950D-01
MO Center= 1.7D+00, 1.3D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.305068 7 C pz 404 -8.090780 15 C pz
201 -7.898687 8 C pz 259 7.541136 10 C pz
281 -7.375400 11 C s 252 -6.820329 10 C s
375 6.428220 14 C pz 143 -5.889216 6 C pz
44 5.849961 2 C px 199 -5.801213 8 C px
Vector 176 Occ=0.000000D+00 E= 5.994813D-01
MO Center= 2.6D+00, 4.3D-01, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.090355 6 C px 97 5.378764 4 C s
281 4.755335 11 C s 68 -4.328284 3 C s
172 -4.096947 7 C pz 44 -3.953007 2 C px
143 3.951821 6 C pz 343 -3.844182 13 C s
199 3.820355 8 C px 227 -3.749283 9 O s
Vector 177 Occ=0.000000D+00 E= 6.025276D-01
MO Center= 1.2D-01, -7.2D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.573477 12 C s 256 -6.067562 10 C s
201 -5.657836 8 C pz 259 5.118076 10 C pz
339 5.119167 13 C s 426 -5.116886 16 C s
375 4.824965 14 C pz 433 -4.632470 16 C pz
72 4.469576 3 C s 199 4.337607 8 C px
Vector 178 Occ=0.000000D+00 E= 6.069621D-01
MO Center= 9.1D-01, 2.0D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.699541 13 C s 285 -12.058955 11 C s
286 -11.955515 11 C px 256 -11.770972 10 C s
426 -9.428246 16 C s 317 -9.218559 12 C pz
315 -7.817060 12 C px 314 7.543539 12 C s
346 -7.355437 13 C pz 141 -7.263229 6 C px
Vector 179 Occ=0.000000D+00 E= 6.153399D-01
MO Center= -6.8D-01, -3.7D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 13.931268 16 C px 199 -11.733667 8 C px
198 -10.701947 8 C s 314 10.663772 12 C s
141 10.053258 6 C px 343 9.884054 13 C s
170 -9.830256 7 C px 257 -8.457526 10 C px
285 -8.037873 11 C s 286 -8.001570 11 C px
Vector 180 Occ=0.000000D+00 E= 6.211474D-01
MO Center= -2.3D-01, -3.1D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.847642 8 C s 286 9.804017 11 C px
314 -9.798052 12 C s 343 -9.762319 13 C s
285 9.597682 11 C s 256 9.060944 10 C s
136 -8.148373 6 C s 317 7.053777 12 C pz
75 6.234465 3 C pz 198 5.902694 8 C s
Vector 181 Occ=0.000000D+00 E= 6.332896D-01
MO Center= 1.5D+00, 3.2D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.077857 10 C px 199 6.905069 8 C px
314 6.370209 12 C s 346 6.147642 13 C pz
165 6.026965 7 C s 488 5.985372 18 O s
343 -5.879748 13 C s 256 -5.171814 10 C s
136 4.991844 6 C s 339 -5.002702 13 C s
Vector 182 Occ=0.000000D+00 E= 6.377906D-01
MO Center= 7.6D-01, -7.2D-03, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.580645 6 C s 201 -5.177417 8 C pz
97 -4.534951 4 C s 172 4.473631 7 C pz
259 4.146472 10 C pz 141 -3.977093 6 C px
104 -3.589199 4 C pz 165 3.604128 7 C s
46 3.556302 2 C pz 517 -3.169680 19 O s
Vector 183 Occ=0.000000D+00 E= 6.422853D-01
MO Center= -8.2D-02, -8.3D-02, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.273175 12 C s 172 -8.925803 7 C pz
346 8.465871 13 C pz 141 7.966897 6 C px
194 -7.796876 8 C s 256 -7.552483 10 C s
343 -7.140905 13 C s 372 -6.856038 14 C s
199 6.167261 8 C px 257 5.937776 10 C px
Vector 184 Occ=0.000000D+00 E= 6.479484D-01
MO Center= 4.2D-01, -5.8D-02, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.118378 12 C s 141 9.811231 6 C px
172 -8.497534 7 C pz 72 7.979475 3 C s
256 -7.152870 10 C s 372 -5.866530 14 C s
143 5.751924 6 C pz 346 5.683523 13 C pz
136 5.619696 6 C s 104 4.586849 4 C pz
Vector 185 Occ=0.000000D+00 E= 6.570443D-01
MO Center= 2.4D+00, 4.3D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 7.009536 6 C px 314 5.418371 12 C s
431 5.360471 16 C px 170 -4.878739 7 C px
372 -4.140541 14 C s 317 3.815661 12 C pz
346 3.660869 13 C pz 201 -3.637744 8 C pz
402 -3.445866 15 C px 104 3.397762 4 C pz
Vector 186 Occ=0.000000D+00 E= 6.581938D-01
MO Center= 7.4D-01, 8.0D-02, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.612271 2 C s 281 6.206462 11 C s
170 5.734961 7 C px 314 5.743444 12 C s
256 -5.686653 10 C s 136 5.521613 6 C s
431 -5.054926 16 C px 397 4.399352 15 C s
310 -4.113311 12 C s 72 3.911069 3 C s
Vector 187 Occ=0.000000D+00 E= 6.640262D-01
MO Center= 9.0D-01, 2.8D-01, 8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.283431 12 C s 199 20.086100 8 C px
343 -17.185145 13 C s 72 16.078745 3 C s
256 -15.242784 10 C s 346 15.110197 13 C pz
372 -13.382371 14 C s 141 13.054587 6 C px
257 12.244161 10 C px 317 11.725732 12 C pz
Vector 188 Occ=0.000000D+00 E= 6.685418D-01
MO Center= -1.4D+00, -3.7D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.087870 7 C px 281 -7.445597 11 C s
68 6.439104 3 C s 141 -5.349271 6 C px
199 -4.635727 8 C px 310 4.455046 12 C s
431 -4.411951 16 C px 564 4.070701 21 H s
39 -4.025018 2 C s 286 -3.606891 11 C px
Vector 189 Occ=0.000000D+00 E= 6.769372D-01
MO Center= -4.4D-01, -2.8D-01, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.193674 6 C s 39 6.842825 2 C s
624 -5.694858 27 H s 517 5.022788 19 O s
460 -4.478365 17 O px 143 -4.419571 6 C pz
194 -4.255373 8 C s 426 3.999369 16 C s
14 -3.728692 1 O s 489 -3.655407 18 O px
Vector 190 Occ=0.000000D+00 E= 6.799767D-01
MO Center= -7.3D-01, 1.2D-01, 8.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.542820 14 C s 343 4.307431 13 C s
136 4.083503 6 C s 431 4.071906 16 C px
402 -3.624131 15 C px 400 -3.371552 15 C pz
488 -3.335139 18 O s 460 -3.223554 17 O px
257 -3.152373 10 C px 489 -3.131970 18 O px
Vector 191 Occ=0.000000D+00 E= 6.875197D-01
MO Center= 1.6D+00, 4.0D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -12.600942 13 C s 285 12.022615 11 C s
368 -10.027975 14 C s 252 9.317749 10 C s
346 8.678371 13 C pz 315 8.278278 12 C px
317 7.062771 12 C pz 141 6.943547 6 C px
286 6.185961 11 C px 199 6.142769 8 C px
Vector 192 Occ=0.000000D+00 E= 6.936619D-01
MO Center= -9.2D-01, -9.4D-02, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.744918 7 C px 402 7.179554 15 C px
368 -6.847120 14 C s 72 5.993213 3 C s
431 -5.772359 16 C px 140 -5.286066 6 C s
103 4.684891 4 C py 317 -4.631048 12 C pz
343 4.639347 13 C s 73 -4.358454 3 C px
Vector 193 Occ=0.000000D+00 E= 6.994126D-01
MO Center= -1.1D+00, -8.1D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.446084 4 C pz 310 -5.026892 12 C s
46 -4.519362 2 C pz 136 -4.277704 6 C s
194 4.268117 8 C s 72 4.180962 3 C s
281 4.004787 11 C s 402 3.449218 15 C px
141 3.312458 6 C px 460 3.306232 17 O px
Vector 194 Occ=0.000000D+00 E= 7.054639D-01
MO Center= 1.1D+00, 1.3D-01, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.929691 8 C px 314 8.544410 12 C s
72 7.367898 3 C s 256 -6.522841 10 C s
343 -6.053547 13 C s 141 5.293123 6 C px
194 4.925024 8 C s 201 -4.828716 8 C pz
489 4.750700 18 O px 460 4.396390 17 O px
Vector 195 Occ=0.000000D+00 E= 7.134685D-01
MO Center= 6.7D-01, 1.6D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.712255 13 C s 285 -6.800194 11 C s
346 -5.941021 13 C pz 199 -5.898291 8 C px
39 -5.052989 2 C s 170 4.840835 7 C px
317 -4.828229 12 C pz 136 4.667715 6 C s
315 -4.577424 12 C px 403 4.551716 15 C py
Vector 196 Occ=0.000000D+00 E= 7.182641D-01
MO Center= 8.7D-01, 1.4D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.649345 12 C s 256 -14.059985 10 C s
72 9.246394 3 C s 199 8.197991 8 C px
259 7.503511 10 C pz 286 -7.370335 11 C px
101 5.301180 4 C s 43 -5.061036 2 C s
172 -4.921300 7 C pz 372 -4.781759 14 C s
Vector 197 Occ=0.000000D+00 E= 7.212137D-01
MO Center= 3.9D-01, 1.2D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 20.157266 12 C s 256 -16.971287 10 C s
72 14.050667 3 C s 286 -13.390546 11 C px
285 -11.069663 11 C s 343 10.395821 13 C s
317 -8.577385 12 C pz 194 -7.950463 8 C s
315 -7.501571 12 C px 259 7.049995 10 C pz
Vector 198 Occ=0.000000D+00 E= 7.285096D-01
MO Center= 1.3D+00, -4.5D-02, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.777534 12 C s 256 -19.018981 10 C s
286 -12.856122 11 C px 72 12.601518 3 C s
259 11.339955 10 C pz 310 -11.016516 12 C s
315 -9.772810 12 C px 285 -9.589365 11 C s
343 8.693299 13 C s 198 -7.802467 8 C s
Vector 199 Occ=0.000000D+00 E= 7.317674D-01
MO Center= 1.4D+00, 2.1D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 21.157581 12 C s 259 14.419793 10 C pz
256 -11.484826 10 C s 288 -10.757661 11 C pz
141 8.184693 6 C px 72 8.138035 3 C s
404 -8.158866 15 C pz 372 -7.587266 14 C s
199 7.196830 8 C px 286 -7.082216 11 C px
Vector 200 Occ=0.000000D+00 E= 7.391889D-01
MO Center= 1.1D+00, 4.1D-01, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.451296 12 C px 141 -6.689529 6 C px
368 6.296899 14 C s 344 -5.594774 13 C px
426 5.302676 16 C s 339 -5.172798 13 C s
170 5.015021 7 C px 136 4.956204 6 C s
594 -4.368577 24 H s 252 -4.306599 10 C s
Vector 201 Occ=0.000000D+00 E= 7.412584D-01
MO Center= 8.6D-01, 1.6D-01, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 10.807735 12 C pz 286 10.456195 11 C px
39 9.116649 2 C s 256 8.974369 10 C s
285 7.722464 11 C s 170 -7.215769 7 C px
314 -6.850999 12 C s 44 -6.393086 2 C px
431 6.301345 16 C px 402 -6.257487 15 C px
Vector 202 Occ=0.000000D+00 E= 7.467160D-01
MO Center= 1.3D+00, 4.3D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 8.452542 12 C s 72 -7.644456 3 C s
314 -6.629922 12 C s 281 -5.915375 11 C s
317 -5.819341 12 C pz 141 -5.740360 6 C px
624 5.659570 27 H s 368 -5.134677 14 C s
75 -5.081275 3 C pz 104 -4.854407 4 C pz
Vector 203 Occ=0.000000D+00 E= 7.530279D-01
MO Center= -7.4D-01, -3.7D-01, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.615025 12 C s 199 8.252629 8 C px
141 7.403491 6 C px 317 6.868551 12 C pz
97 -6.785593 4 C s 372 -6.440407 14 C s
310 -5.994845 12 C s 343 -5.916219 13 C s
72 5.775065 3 C s 119 5.549915 5 H s
Vector 204 Occ=0.000000D+00 E= 7.572405D-01
MO Center= -1.3D-01, -5.1D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.426067 12 C s 199 15.474436 8 C px
256 -15.440259 10 C s 373 -8.117030 14 C px
344 8.043606 13 C px 43 -7.758352 2 C s
339 7.388006 13 C s 101 7.305932 4 C s
171 -7.246320 7 C py 72 7.203090 3 C s
Vector 205 Occ=0.000000D+00 E= 7.677176D-01
MO Center= 5.9D-01, 7.5D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.494435 13 C s 285 -8.431320 11 C s
281 8.335659 11 C s 426 7.968434 16 C s
257 -7.501314 10 C px 252 -7.078666 10 C s
317 -6.606960 12 C pz 372 5.984916 14 C s
339 -5.535377 13 C s 199 -5.477192 8 C px
Vector 206 Occ=0.000000D+00 E= 7.688199D-01
MO Center= -4.3D-01, 8.6D-02, 8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.907409 6 C s 75 8.374399 3 C pz
72 6.920910 3 C s 44 -6.420907 2 C px
346 6.333780 13 C pz 288 6.265259 11 C pz
141 6.159213 6 C px 68 -6.081493 3 C s
426 5.983904 16 C s 104 5.942321 4 C pz
Vector 207 Occ=0.000000D+00 E= 7.722089D-01
MO Center= -2.3D-01, -1.9D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.101246 12 C s 624 9.467825 27 H s
136 8.614005 6 C s 517 -8.034648 19 O s
256 -7.882052 10 C s 72 6.824661 3 C s
288 -6.485862 11 C pz 143 6.197092 6 C pz
194 -5.900398 8 C s 199 5.033775 8 C px
Vector 208 Occ=0.000000D+00 E= 7.761348D-01
MO Center= 9.5D-01, 1.4D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.162334 11 C s 257 -10.332299 10 C px
339 -8.808280 13 C s 343 8.693818 13 C s
346 -6.947758 13 C pz 285 -6.462655 11 C s
368 5.899644 14 C s 101 -4.839298 4 C s
199 -4.811713 8 C px 372 4.434608 14 C s
Vector 209 Occ=0.000000D+00 E= 7.769585D-01
MO Center= -5.0D-01, -1.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 6.986971 16 C px 402 -6.564859 15 C px
97 -6.458566 4 C s 68 6.020353 3 C s
194 -5.089581 8 C s 170 -5.043954 7 C px
256 4.780712 10 C s 426 3.988910 16 C s
199 -3.775507 8 C px 72 -3.730293 3 C s
Vector 210 Occ=0.000000D+00 E= 7.850098D-01
MO Center= -5.6D-01, -2.1D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.147618 12 C s 199 11.137609 8 C px
141 9.185929 6 C px 256 -8.786374 10 C s
68 -8.461583 3 C s 310 -8.102421 12 C s
72 7.324150 3 C s 73 6.855975 3 C px
343 -6.830484 13 C s 372 -6.842908 14 C s
Vector 211 Occ=0.000000D+00 E= 7.882894D-01
MO Center= 8.5D-02, -3.2D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 -12.669734 16 C px 199 12.516323 8 C px
368 -11.330533 14 C s 170 10.087877 7 C px
256 -10.037648 10 C s 101 9.375452 4 C s
68 -9.157531 3 C s 73 9.069648 3 C px
402 8.307818 15 C px 39 7.513040 2 C s
Vector 212 Occ=0.000000D+00 E= 7.908550D-01
MO Center= 8.8D-01, -4.0D-02, -3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.142742 14 C s 39 6.581525 2 C s
343 -6.131274 13 C s 288 5.833645 11 C pz
346 5.291916 13 C pz 252 5.261799 10 C s
285 5.015497 11 C s 72 -4.775619 3 C s
68 -4.564572 3 C s 199 4.427804 8 C px
Vector 213 Occ=0.000000D+00 E= 7.919191D-01
MO Center= -5.1D-01, -2.5D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.477430 3 C s 426 8.427007 16 C s
75 -6.766293 3 C pz 74 -6.554531 3 C py
339 6.057692 13 C s 72 -5.870317 3 C s
104 -5.616374 4 C pz 44 5.106048 2 C px
97 -4.922163 4 C s 314 -4.848450 12 C s
Vector 214 Occ=0.000000D+00 E= 8.058905D-01
MO Center= -2.1D-01, -2.2D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.770117 4 C s 72 5.940785 3 C s
402 4.368068 15 C px 256 -4.212668 10 C s
431 -3.974528 16 C px 258 3.730808 10 C py
344 3.696945 13 C px 73 -3.657972 3 C px
136 3.513409 6 C s 171 3.263614 7 C py
Vector 215 Occ=0.000000D+00 E= 8.086776D-01
MO Center= 1.2D+00, 2.7D-01, -5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.969564 16 C s 431 3.485263 16 C px
281 3.360527 11 C s 252 3.174251 10 C s
310 -3.050213 12 C s 68 2.976579 3 C s
314 2.937984 12 C s 170 -2.888449 7 C px
171 -2.900511 7 C py 624 2.828781 27 H s
Vector 216 Occ=0.000000D+00 E= 8.140535D-01
MO Center= -9.2D-02, -9.3D-02, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 9.307681 13 C s 252 8.584720 10 C s
256 7.475880 10 C s 314 -6.960134 12 C s
285 6.846268 11 C s 75 6.347690 3 C pz
136 -6.319761 6 C s 343 -6.161969 13 C s
286 5.788060 11 C px 259 -5.603085 10 C pz
Vector 217 Occ=0.000000D+00 E= 8.219029D-01
MO Center= -6.4D-01, -2.7D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.919306 4 C s 314 -9.776833 12 C s
256 9.262406 10 C s 426 8.769427 16 C s
339 8.242319 13 C s 285 5.992857 11 C s
624 -5.987983 27 H s 165 -5.821964 7 C s
286 5.799636 11 C px 194 5.247718 8 C s
Vector 218 Occ=0.000000D+00 E= 8.235985D-01
MO Center= 2.7D-01, 7.1D-03, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.220636 10 C s 402 9.711284 15 C px
201 8.984292 8 C pz 431 -8.900079 16 C px
141 -8.343754 6 C px 104 -7.282474 4 C pz
169 6.660624 7 C s 404 6.664184 15 C pz
199 6.448850 8 C px 72 -6.176422 3 C s
Vector 219 Occ=0.000000D+00 E= 8.319106D-01
MO Center= 6.3D-01, 9.3D-02, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.493086 12 C s 256 -9.754652 10 C s
252 9.210972 10 C s 72 8.893670 3 C s
426 6.301492 16 C s 68 -5.255955 3 C s
141 5.253744 6 C px 403 4.631789 15 C py
286 -4.601257 11 C px 373 -4.617092 14 C px
Vector 220 Occ=0.000000D+00 E= 8.399901D-01
MO Center= 8.7D-01, -7.4D-02, -5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.646372 8 C s 426 6.577979 16 C s
314 6.475133 12 C s 141 6.035559 6 C px
68 -5.372008 3 C s 431 5.293879 16 C px
310 -4.829314 12 C s 170 -4.589159 7 C px
402 -4.227546 15 C px 397 -3.927609 15 C s
Vector 221 Occ=0.000000D+00 E= 8.543248D-01
MO Center= 6.2D-02, 1.2D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.089522 8 C s 426 10.290194 16 C s
252 7.254197 10 C s 227 -6.155769 9 O s
141 5.878752 6 C px 104 5.681884 4 C pz
397 -5.625185 15 C s 72 5.256290 3 C s
317 5.115731 12 C pz 165 -5.082649 7 C s
Vector 222 Occ=0.000000D+00 E= 8.588542D-01
MO Center= -2.9D-02, 1.5D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.142857 12 C s 397 -7.772966 15 C s
368 5.720619 14 C s 72 5.678990 3 C s
256 -5.319680 10 C s 343 5.127551 13 C s
286 -4.976747 11 C px 198 -4.824060 8 C s
624 -4.687119 27 H s 259 4.599333 10 C pz
Vector 223 Occ=0.000000D+00 E= 8.666922D-01
MO Center= 2.5D-01, -2.2D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.480694 10 C s 314 -11.426236 12 C s
72 -8.363882 3 C s 315 6.882947 12 C px
170 -6.697833 7 C px 281 5.803436 11 C s
194 5.753077 8 C s 339 5.610671 13 C s
199 -5.073874 8 C px 426 -4.841540 16 C s
Vector 224 Occ=0.000000D+00 E= 8.692567D-01
MO Center= 5.9D-01, 2.6D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.872327 8 C s 227 -5.206737 9 O s
252 5.226600 10 C s 282 4.357909 11 C px
310 -3.937239 12 C s 314 -3.883932 12 C s
397 -3.437925 15 C s 286 3.292564 11 C px
313 3.290982 12 C pz 190 -3.244878 8 C s
Vector 225 Occ=0.000000D+00 E= 8.766699D-01
MO Center= 2.4D-01, 2.3D-01, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 8.091452 16 C s 68 -4.402190 3 C s
310 -3.894092 12 C s 199 3.652639 8 C px
72 3.551064 3 C s 165 -3.503135 7 C s
369 3.209281 14 C px 431 -3.170619 16 C px
168 -3.070122 7 C pz 170 2.978667 7 C px
Vector 226 Occ=0.000000D+00 E= 8.842230D-01
MO Center= 1.5D+00, 1.7D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.610510 10 C s 397 -11.642860 15 C s
368 10.667246 14 C s 39 8.831400 2 C s
285 7.899402 11 C s 343 -7.179280 13 C s
227 -6.817235 9 O s 317 6.546421 12 C pz
199 5.702402 8 C px 346 5.725416 13 C pz
Vector 227 Occ=0.000000D+00 E= 8.888093D-01
MO Center= 8.0D-01, 1.1D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
624 -10.864305 27 H s 281 10.052004 11 C s
368 -9.499902 14 C s 517 8.534743 19 O s
339 8.431187 13 C s 310 -6.885505 12 C s
39 6.461568 2 C s 194 -5.715236 8 C s
97 -4.837744 4 C s 317 -4.791477 12 C pz
Vector 228 Occ=0.000000D+00 E= 8.999952D-01
MO Center= -7.1D-01, -4.0D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.538958 7 C s 39 10.749698 2 C s
136 -7.945437 6 C s 68 -6.832692 3 C s
75 -6.045345 3 C pz 72 -5.974746 3 C s
69 -5.791798 3 C px 368 -5.432150 14 C s
199 -5.159606 8 C px 172 5.123290 7 C pz
Vector 229 Occ=0.000000D+00 E= 9.011125D-01
MO Center= 2.2D-01, 2.7D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.494468 6 C s 165 -9.286586 7 C s
252 -6.371083 10 C s 281 6.162212 11 C s
199 5.443686 8 C px 194 4.157634 8 C s
517 -4.039672 19 O s 137 3.995847 6 C px
397 3.624817 15 C s 101 3.334826 4 C s
Vector 230 Occ=0.000000D+00 E= 9.150872D-01
MO Center= 2.8D-01, 1.6D-02, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.575535 2 C s 624 10.858418 27 H s
517 -9.284731 19 O s 68 -7.093276 3 C s
281 5.860632 11 C s 314 5.833062 12 C s
170 -5.716103 7 C px 427 -4.675905 16 C px
141 4.415509 6 C px 168 -4.408075 7 C pz
Vector 231 Occ=0.000000D+00 E= 9.188547D-01
MO Center= -2.4D-01, -3.1D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -6.720574 13 C s 39 6.310529 2 C s
199 6.302376 8 C px 170 -5.742987 7 C px
194 -5.742711 8 C s 166 5.568063 7 C px
285 5.567317 11 C s 281 5.201073 11 C s
317 5.089312 12 C pz 137 5.019709 6 C px
Vector 232 Occ=0.000000D+00 E= 9.267456D-01
MO Center= 8.1D-01, 3.1D-01, 5.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.703506 10 C s 165 -5.058869 7 C s
97 -4.733168 4 C s 255 -4.756026 10 C pz
256 -4.574606 10 C s 286 -4.538148 11 C px
369 -4.557043 14 C px 227 -4.419795 9 O s
285 -4.379231 11 C s 343 4.258571 13 C s
Vector 233 Occ=0.000000D+00 E= 9.330197D-01
MO Center= -3.9D-02, -2.9D-01, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.167857 7 C s 194 -13.299325 8 C s
136 -10.421362 6 C s 39 6.865656 2 C s
397 -5.018503 15 C s 252 4.789918 10 C s
72 4.112341 3 C s 314 3.709251 12 C s
97 3.553762 4 C s 426 -3.434950 16 C s
Vector 234 Occ=0.000000D+00 E= 9.385539D-01
MO Center= -3.7D-01, -3.1D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.442920 3 C s 227 -8.794502 9 O s
165 -8.434866 7 C s 136 8.285282 6 C s
426 6.739410 16 C s 194 6.529573 8 C s
97 -6.185110 4 C s 252 5.337279 10 C s
40 4.961158 2 C px 39 -4.585160 2 C s
Vector 235 Occ=0.000000D+00 E= 9.487368D-01
MO Center= -9.8D-01, -2.3D-01, -4.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.482271 2 C s 426 4.382200 16 C s
172 4.317510 7 C pz 201 -3.779033 8 C pz
194 -3.571120 8 C s 68 -3.472793 3 C s
252 -3.302411 10 C s 143 -3.185478 6 C pz
375 2.535521 14 C pz 75 -2.522635 3 C pz
Vector 236 Occ=0.000000D+00 E= 9.557360D-01
MO Center= -1.2D+00, -2.8D-01, -1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.006435 8 C s 136 9.519716 6 C s
165 -7.005128 7 C s 39 -5.976595 2 C s
228 5.444031 9 O px 343 -4.995840 13 C s
68 3.601542 3 C s 317 3.567568 12 C pz
285 3.426991 11 C s 141 2.988086 6 C px
Vector 237 Occ=0.000000D+00 E= 9.630968D-01
MO Center= 7.0D-01, -1.6D-01, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.252403 13 C s 199 -10.864588 8 C px
228 -10.140834 9 O px 257 -9.005581 10 C px
285 -8.290221 11 C s 317 -8.174788 12 C pz
165 -8.085321 7 C s 346 -8.105214 13 C pz
404 -7.605876 15 C pz 310 7.048712 12 C s
Vector 238 Occ=0.000000D+00 E= 9.658707D-01
MO Center= -1.8D-01, -2.9D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.699363 4 C s 40 7.181251 2 C px
39 -6.360486 2 C s 252 6.362374 10 C s
314 5.330619 12 C s 72 5.082723 3 C s
69 4.875778 3 C px 68 4.807136 3 C s
256 -4.612040 10 C s 197 4.266299 8 C pz
Vector 239 Occ=0.000000D+00 E= 9.793928D-01
MO Center= -4.0D-01, 1.1D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.061325 4 C s 314 7.825638 12 C s
72 5.724256 3 C s 256 -5.089831 10 C s
199 3.844640 8 C px 259 3.657481 10 C pz
201 -3.517814 8 C pz 546 -3.015529 20 O s
429 2.885274 16 C pz 166 2.863103 7 C px
Vector 240 Occ=0.000000D+00 E= 9.870188D-01
MO Center= 6.2D-02, -3.4D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.864771 8 C px 194 8.737265 8 C s
228 8.717777 9 O px 197 -8.178242 8 C pz
256 -7.707149 10 C s 101 7.270546 4 C s
165 7.297928 7 C s 257 7.169711 10 C px
227 -6.981961 9 O s 259 6.838743 10 C pz
Vector 241 Occ=0.000000D+00 E= 9.971805D-01
MO Center= 5.3D-01, 3.7D-02, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.556471 10 C s 255 -5.190319 10 C pz
227 -4.912352 9 O s 397 4.875685 15 C s
257 -4.299812 10 C px 343 3.827261 13 C s
228 -3.756638 9 O px 197 3.567847 8 C pz
281 -3.553599 11 C s 136 -3.449033 6 C s
Vector 242 Occ=0.000000D+00 E= 1.009362D+00
MO Center= 1.8D+00, 2.3D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 7.094290 8 C pz 343 6.127540 13 C s
228 -6.001576 9 O px 194 -5.844934 8 C s
397 -5.807083 15 C s 168 5.638040 7 C pz
317 -5.487373 12 C pz 199 -5.454818 8 C px
227 5.470582 9 O s 402 5.373080 15 C px
Vector 243 Occ=0.000000D+00 E= 1.026546D+00
MO Center= -6.2D-01, -6.1D-02, 9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 9.512618 7 C px 517 9.181958 19 O s
194 7.534652 8 C s 314 -7.211449 12 C s
624 -6.101364 27 H s 429 6.065164 16 C pz
139 -5.968426 6 C pz 195 -5.864368 8 C px
371 -5.659011 14 C pz 39 -5.457872 2 C s
Vector 244 Occ=0.000000D+00 E= 1.031705D+00
MO Center= -3.1D-01, -1.5D-02, 4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.323450 4 C s 397 8.908075 15 C s
255 -7.856840 10 C pz 136 -5.732173 6 C s
199 4.795158 8 C px 227 -4.703256 9 O s
371 4.601674 14 C pz 431 -4.614160 16 C px
194 4.531660 8 C s 400 -4.000053 15 C pz
Vector 245 Occ=0.000000D+00 E= 1.047548D+00
MO Center= -7.5D-03, -1.6D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.385316 4 C s 281 -6.962475 11 C s
310 6.914895 12 C s 368 6.595938 14 C s
253 6.522612 10 C px 398 -5.554030 15 C px
40 5.383072 2 C px 429 5.403927 16 C pz
227 5.132444 9 O s 194 -4.535700 8 C s
Vector 246 Occ=0.000000D+00 E= 1.050495D+00
MO Center= 3.4D-01, -8.8D-03, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 12.555714 7 C s 371 -7.524406 14 C pz
339 -7.424480 13 C s 136 -6.450454 6 C s
488 6.186294 18 O s 227 -5.932827 9 O s
368 5.116585 14 C s 340 4.810411 13 C px
310 4.639002 12 C s 197 -4.387807 8 C pz
Vector 247 Occ=0.000000D+00 E= 1.065826D+00
MO Center= -6.1D-01, -1.7D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.677128 11 C s 368 -4.604127 14 C s
39 4.047200 2 C s 97 -4.015215 4 C s
166 -4.010035 7 C px 398 3.747847 15 C px
429 -3.527097 16 C pz 137 -3.430102 6 C px
141 3.432348 6 C px 314 3.306176 12 C s
Vector 248 Occ=0.000000D+00 E= 1.070453D+00
MO Center= -5.8D-01, -5.3D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.974448 8 C s 314 -11.182858 12 C s
165 -9.646148 7 C s 256 7.890912 10 C s
368 -6.899058 14 C s 199 -6.410491 8 C px
398 6.136469 15 C px 371 6.097675 14 C pz
42 -6.040591 2 C pz 397 5.984614 15 C s
Vector 249 Occ=0.000000D+00 E= 1.085716D+00
MO Center= -6.6D-01, -7.4D-02, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.544499 6 C s 256 -8.123684 10 C s
165 -7.222507 7 C s 227 6.249902 9 O s
314 5.892866 12 C s 286 -5.815834 11 C px
166 5.713078 7 C px 398 -5.452985 15 C px
285 -5.409425 11 C s 368 5.420136 14 C s
Vector 250 Occ=0.000000D+00 E= 1.089503D+00
MO Center= 1.3D+00, 1.6D-01, -8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.786823 8 C px 343 -9.833322 13 C s
397 -7.637640 15 C s 255 7.204470 10 C pz
346 6.765238 13 C pz 314 6.348066 12 C s
257 6.203358 10 C px 201 -5.937175 8 C pz
72 5.553134 3 C s 285 5.475117 11 C s
Vector 251 Occ=0.000000D+00 E= 1.103431D+00
MO Center= 4.8D-01, 2.1D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 9.147633 10 C s 314 -8.637788 12 C s
166 -6.119190 7 C px 136 -5.915427 6 C s
429 -5.163735 16 C pz 426 5.126293 16 C s
199 -4.760654 8 C px 72 -4.605318 3 C s
286 4.614714 11 C px 259 -4.410932 10 C pz
Vector 252 Occ=0.000000D+00 E= 1.110237D+00
MO Center= -1.2D-01, 3.6D-02, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.723618 7 C s 397 11.473897 15 C s
429 11.504479 16 C pz 194 -10.045981 8 C s
339 -8.564788 13 C s 170 8.261618 7 C px
459 -8.213801 17 O s 141 -7.642848 6 C px
252 -7.570222 10 C s 310 7.024152 12 C s
Vector 253 Occ=0.000000D+00 E= 1.120629D+00
MO Center= -1.4D-01, -1.3D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.163444 2 C s 194 -7.429044 8 C s
314 6.875163 12 C s 256 -5.612805 10 C s
40 4.680492 2 C px 172 -4.363456 7 C pz
368 -4.237743 14 C s 97 4.203207 4 C s
400 4.102933 15 C pz 197 3.942457 8 C pz
Vector 254 Occ=0.000000D+00 E= 1.127805D+00
MO Center= 1.4D+00, 1.5D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.729062 6 C s 397 -3.802589 15 C s
166 3.762597 7 C px 252 3.384869 10 C s
168 -3.304526 7 C pz 195 -3.214272 8 C px
39 -3.197028 2 C s 14 -3.180800 1 O s
368 3.041326 14 C s 398 -2.973445 15 C px
Vector 255 Occ=0.000000D+00 E= 1.134132D+00
MO Center= 1.6D+00, 8.2D-02, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.928064 15 C s 165 7.621140 7 C s
281 -7.258802 11 C s 197 -6.956318 8 C pz
255 -5.485408 10 C pz 310 5.333350 12 C s
339 -4.928115 13 C s 168 -4.447780 7 C pz
253 4.386824 10 C px 488 -4.221342 18 O s
Vector 256 Occ=0.000000D+00 E= 1.140258D+00
MO Center= 1.5D+00, 2.7D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 10.306006 13 C s 368 -8.808818 14 C s
281 8.430259 11 C s 310 -8.333448 12 C s
252 -6.100621 10 C s 398 5.772255 15 C px
371 5.488563 14 C pz 194 5.366372 8 C s
40 -5.268934 2 C px 340 -4.717147 13 C px
Vector 257 Occ=0.000000D+00 E= 1.144139D+00
MO Center= -1.4D+00, -2.7D-01, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.045905 4 C s 68 -9.826036 3 C s
397 7.253022 15 C s 39 6.070499 2 C s
194 -5.864356 8 C s 427 -5.306386 16 C px
398 -5.171372 15 C px 426 -4.580563 16 C s
314 4.482398 12 C s 42 4.024866 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.149026D+00
MO Center= 1.1D+00, -1.7D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -15.098278 14 C s 339 13.754478 13 C s
397 12.048544 15 C s 310 -11.877972 12 C s
281 11.064566 11 C s 197 -8.548461 8 C pz
252 -7.993769 10 C s 40 -7.775911 2 C px
371 7.622751 14 C pz 398 7.007797 15 C px
Vector 259 Occ=0.000000D+00 E= 1.163411D+00
MO Center= -5.4D-01, -1.2D-01, 5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.155434 4 C s 168 -11.248447 7 C pz
137 8.025384 6 C px 194 -7.800197 8 C s
197 -7.533085 8 C pz 397 6.839979 15 C s
400 6.678905 15 C pz 68 -6.054587 3 C s
40 -6.007444 2 C px 427 -5.697164 16 C px
Vector 260 Occ=0.000000D+00 E= 1.176084D+00
MO Center= 7.3D-01, 2.9D-01, 8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.893290 12 C s 256 -7.957529 10 C s
165 6.019944 7 C s 72 5.867341 3 C s
339 -5.404077 13 C s 172 -5.264779 7 C pz
259 5.133578 10 C pz 286 -5.107897 11 C px
397 4.376965 15 C s 141 4.198720 6 C px
Vector 261 Occ=0.000000D+00 E= 1.180059D+00
MO Center= 3.2D-01, -1.2D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.246692 7 C pz 427 6.393984 16 C px
14 5.355312 1 O s 397 -4.828103 15 C s
72 4.778781 3 C s 170 4.601354 7 C px
368 4.534799 14 C s 97 -3.907148 4 C s
194 3.622799 8 C s 488 -3.601336 18 O s
Vector 262 Occ=0.000000D+00 E= 1.182725D+00
MO Center= 6.2D-01, 1.1D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.670198 4 C s 368 -10.916172 14 C s
281 8.264861 11 C s 398 8.237675 15 C px
68 -7.680482 3 C s 39 7.277087 2 C s
136 -6.875906 6 C s 194 -6.866671 8 C s
339 5.835532 13 C s 165 5.704057 7 C s
Vector 263 Occ=0.000000D+00 E= 1.201950D+00
MO Center= -6.7D-01, -1.8D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.292671 10 C s 400 8.388142 15 C pz
166 -6.797275 7 C px 194 6.818626 8 C s
165 -6.754969 7 C s 427 -5.892409 16 C px
426 5.860026 16 C s 136 -5.684849 6 C s
429 -5.008313 16 C pz 255 4.109240 10 C pz
Vector 264 Occ=0.000000D+00 E= 1.207175D+00
MO Center= -1.2D+00, -8.2D-01, -1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.813282 14 C s 39 9.609358 2 C s
314 8.558164 12 C s 426 -8.566761 16 C s
398 -7.146757 15 C px 256 -6.832965 10 C s
194 -5.869551 8 C s 281 -5.856721 11 C s
339 -5.701560 13 C s 310 5.329357 12 C s
Vector 265 Occ=0.000000D+00 E= 1.218795D+00
MO Center= -3.2D-01, 9.4D-02, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.211043 4 C s 194 -15.324062 8 C s
39 12.180757 2 C s 252 -11.925874 10 C s
68 -11.552058 3 C s 165 10.307321 7 C s
400 -7.841126 15 C pz 281 6.750397 11 C s
168 -6.417834 7 C pz 42 6.358976 2 C pz
Vector 266 Occ=0.000000D+00 E= 1.223073D+00
MO Center= 5.0D-01, 2.1D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.921222 10 C s 400 11.992490 15 C pz
369 8.530441 14 C px 397 7.550352 15 C s
310 7.358968 12 C s 339 -7.172964 13 C s
427 -6.426973 16 C px 281 -5.781684 11 C s
39 5.745779 2 C s 255 4.810446 10 C pz
Vector 267 Occ=0.000000D+00 E= 1.232499D+00
MO Center= 1.1D+00, -7.6D-02, -9.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.668324 7 C s 194 -7.301192 8 C s
397 6.909842 15 C s 339 -6.569943 13 C s
199 6.111408 8 C px 14 5.851420 1 O s
197 -5.851467 8 C pz 252 -5.139291 10 C s
168 -4.876381 7 C pz 310 4.510501 12 C s
Vector 268 Occ=0.000000D+00 E= 1.236792D+00
MO Center= 3.4D-01, 2.4D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 20.351925 14 C s 339 -13.964295 13 C s
252 13.134519 10 C s 281 -12.697690 11 C s
310 12.156752 12 C s 194 11.609936 8 C s
398 -9.371414 15 C px 97 -9.323043 4 C s
136 8.846798 6 C s 397 -7.866481 15 C s
Vector 269 Occ=0.000000D+00 E= 1.245314D+00
MO Center= -1.1D+00, -8.7D-02, 4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.488079 10 C s 281 -13.538791 11 C s
397 -13.291635 15 C s 310 13.203151 12 C s
339 -13.111355 13 C s 284 -7.313260 11 C pz
97 7.240663 4 C s 426 6.757739 16 C s
311 -5.756277 12 C px 194 -5.061343 8 C s
Vector 270 Occ=0.000000D+00 E= 1.245930D+00
MO Center= 1.3D+00, 1.1D-01, 7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 16.810916 14 C s 397 -15.634177 15 C s
194 13.339070 8 C s 339 -13.008997 13 C s
281 -11.154612 11 C s 310 9.902101 12 C s
252 7.745936 10 C s 40 -5.821374 2 C px
39 -5.605390 2 C s 340 4.854856 13 C px
Vector 271 Occ=0.000000D+00 E= 1.252510D+00
MO Center= 6.9D-01, 3.0D-01, 6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.380651 15 C s 368 -9.954535 14 C s
68 7.699388 3 C s 281 7.728013 11 C s
339 7.411909 13 C s 97 -7.257015 4 C s
194 -7.217664 8 C s 252 -6.569365 10 C s
136 6.339003 6 C s 165 -5.767009 7 C s
Vector 272 Occ=0.000000D+00 E= 1.255908D+00
MO Center= -3.3D-01, 1.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.347873 7 C s 427 7.193981 16 C px
400 -4.805721 15 C pz 39 -4.332881 2 C s
168 4.092066 7 C pz 546 -3.705694 20 O s
459 3.599970 17 O s 310 -3.482319 12 C s
252 -3.456112 10 C s 166 3.238230 7 C px
Vector 273 Occ=0.000000D+00 E= 1.260368D+00
MO Center= 1.3D-01, 4.9D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.706901 8 C s 252 10.897180 10 C s
368 -10.622794 14 C s 165 -9.442876 7 C s
281 -8.921861 11 C s 400 8.817873 15 C pz
97 -8.024722 4 C s 136 5.619531 6 C s
369 4.351710 14 C px 172 -4.123356 7 C pz
Vector 274 Occ=0.000000D+00 E= 1.263311D+00
MO Center= -9.3D-02, 2.4D-01, 5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 17.756298 15 C s 310 -16.024493 12 C s
252 -13.709219 10 C s 136 12.855996 6 C s
339 12.145541 13 C s 281 10.041974 11 C s
97 -8.993460 4 C s 368 -8.924976 14 C s
68 7.504700 3 C s 284 6.997599 11 C pz
Vector 275 Occ=0.000000D+00 E= 1.269560D+00
MO Center= -2.1D+00, -7.9D-02, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.165241 8 C s 97 -6.391184 4 C s
165 -6.386136 7 C s 199 5.583424 8 C px
68 5.160024 3 C s 143 -5.152160 6 C pz
517 4.954522 19 O s 546 -3.954331 20 O s
101 3.858027 4 C s 257 3.520708 10 C px
Vector 276 Occ=0.000000D+00 E= 1.275730D+00
MO Center= -1.1D+00, -2.0D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.057694 7 C s 39 9.667704 2 C s
397 8.880540 15 C s 194 -7.931359 8 C s
314 7.558589 12 C s 141 7.332678 6 C px
199 7.326033 8 C px 368 -7.202204 14 C s
72 6.244481 3 C s 68 -5.501243 3 C s
Vector 277 Occ=0.000000D+00 E= 1.279338D+00
MO Center= -1.5D-01, -4.4D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -12.016948 11 C s 252 11.152664 10 C s
426 -9.518380 16 C s 253 8.152695 10 C px
398 -7.710495 15 C px 39 7.236449 2 C s
137 6.051256 6 C px 368 5.969376 14 C s
165 -5.533500 7 C s 166 5.211168 7 C px
Vector 278 Occ=0.000000D+00 E= 1.289450D+00
MO Center= -1.7D-01, 1.6D-01, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -12.607401 11 C s 252 12.036392 10 C s
426 11.402691 16 C s 310 10.933282 12 C s
397 -10.157455 15 C s 339 -6.589207 13 C s
368 6.549311 14 C s 284 -6.440013 11 C pz
429 -4.973062 16 C pz 166 -4.859971 7 C px
Vector 279 Occ=0.000000D+00 E= 1.295698D+00
MO Center= -4.9D-01, -3.8D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.629454 7 C s 194 -7.162693 8 C s
426 -6.923570 16 C s 368 5.553984 14 C s
398 -5.294670 15 C px 339 5.132024 13 C s
397 5.066669 15 C s 310 -3.918984 12 C s
136 -3.880649 6 C s 137 -3.808368 6 C px
Vector 280 Occ=0.000000D+00 E= 1.303752D+00
MO Center= -7.4D-01, -1.8D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 8.628762 16 C px 194 8.433072 8 C s
168 7.934179 7 C pz 197 7.288059 8 C pz
398 6.952313 15 C px 252 -6.672165 10 C s
426 6.316570 16 C s 97 6.057514 4 C s
397 -5.738980 15 C s 400 -5.733242 15 C pz
Vector 281 Occ=0.000000D+00 E= 1.307715D+00
MO Center= -5.3D-01, 6.1D-02, 6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 15.787153 15 C s 97 12.897616 4 C s
136 -10.389349 6 C s 281 9.307042 11 C s
368 -7.743419 14 C s 252 -6.908348 10 C s
166 -6.784572 7 C px 68 -6.523035 3 C s
310 -6.454135 12 C s 199 -5.876366 8 C px
Vector 282 Occ=0.000000D+00 E= 1.314251D+00
MO Center= -6.9D-01, 1.8D-01, 3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.382073 7 C s 426 -14.598232 16 C s
397 11.517390 15 C s 310 -9.682224 12 C s
97 8.168512 4 C s 136 -7.992596 6 C s
398 -6.212459 15 C px 429 5.683503 16 C pz
141 4.075552 6 C px 104 4.050008 4 C pz
Vector 283 Occ=0.000000D+00 E= 1.316966D+00
MO Center= 6.3D-01, 2.6D-01, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 19.319174 16 C s 310 -15.369036 12 C s
397 11.140158 15 C s 252 -9.390901 10 C s
165 -9.096442 7 C s 339 7.314691 13 C s
398 6.176646 15 C px 400 -5.143589 15 C pz
315 4.808234 12 C px 166 -4.680687 7 C px
Vector 284 Occ=0.000000D+00 E= 1.322910D+00
MO Center= 5.7D-01, 5.5D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.726038 7 C s 339 -13.451797 13 C s
252 10.238602 10 C s 397 9.138325 15 C s
136 8.329862 6 C s 426 -8.277513 16 C s
97 -7.704339 4 C s 166 7.521803 7 C px
369 7.076519 14 C px 197 -6.757164 8 C pz
Vector 285 Occ=0.000000D+00 E= 1.333299D+00
MO Center= -2.5D-01, 2.7D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.980902 10 C s 339 -18.737354 13 C s
397 -14.795568 15 C s 310 14.606393 12 C s
400 13.381644 15 C pz 165 -10.236318 7 C s
255 8.967844 10 C pz 194 -8.328079 8 C s
97 7.319851 4 C s 369 6.818138 14 C px
Vector 286 Occ=0.000000D+00 E= 1.335796D+00
MO Center= -1.5D+00, -1.3D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.831944 3 C s 426 -9.823199 16 C s
397 8.433218 15 C s 137 -7.965655 6 C px
97 -7.467569 4 C s 69 6.328755 3 C px
165 6.305401 7 C s 168 5.812963 7 C pz
398 -5.168471 15 C px 40 4.720979 2 C px
Vector 287 Occ=0.000000D+00 E= 1.340604D+00
MO Center= -6.4D-01, -2.6D-01, -6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.112065 11 C s 368 -9.219375 14 C s
310 -7.941776 12 C s 141 5.681404 6 C px
400 5.405889 15 C pz 10 5.307692 1 O s
72 5.207433 3 C s 398 4.868779 15 C px
314 4.604916 12 C s 255 4.467073 10 C pz
Vector 288 Occ=0.000000D+00 E= 1.343307D+00
MO Center= 1.3D-01, 1.6D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.791821 10 C s 310 -7.713968 12 C s
314 6.894236 12 C s 97 6.207191 4 C s
368 5.955306 14 C s 397 -5.584999 15 C s
194 -5.290359 8 C s 168 -5.173060 7 C pz
68 -4.959288 3 C s 256 -4.980231 10 C s
Vector 289 Occ=0.000000D+00 E= 1.345476D+00
MO Center= -3.8D-02, -6.3D-03, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.778828 2 C s 368 -13.691853 14 C s
194 -11.532728 8 C s 281 9.861617 11 C s
310 -8.824915 12 C s 398 8.147556 15 C px
199 7.448900 8 C px 369 7.036075 14 C px
397 6.560233 15 C s 97 -6.025586 4 C s
Vector 290 Occ=0.000000D+00 E= 1.351811D+00
MO Center= -8.3D-01, -2.0D-01, 3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.294624 6 C s 97 -12.996774 4 C s
68 12.885832 3 C s 339 -8.761523 13 C s
165 -8.619406 7 C s 281 -7.534950 11 C s
252 7.127875 10 C s 314 6.892591 12 C s
39 -6.487432 2 C s 256 -5.658635 10 C s
Vector 291 Occ=0.000000D+00 E= 1.363414D+00
MO Center= 1.7D+00, 1.6D-01, -3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 10.698705 16 C s 165 -7.416349 7 C s
136 6.735937 6 C s 97 -6.022476 4 C s
68 5.130058 3 C s 194 -5.153694 8 C s
397 -3.329326 15 C s 168 -3.001127 7 C pz
256 -2.787227 10 C s 104 -2.681626 4 C pz
Vector 292 Occ=0.000000D+00 E= 1.371408D+00
MO Center= 3.6D-01, -5.3D-02, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 13.812768 12 C s 136 8.533345 6 C s
39 -6.896443 2 C s 314 -6.286738 12 C s
199 -6.191486 8 C px 256 5.971516 10 C s
397 -5.870285 15 C s 194 -5.740021 8 C s
97 -5.257696 4 C s 101 -5.179826 4 C s
Vector 293 Occ=0.000000D+00 E= 1.375021D+00
MO Center= 1.0D+00, 1.0D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.756536 6 C s 281 -10.381406 11 C s
166 9.414562 7 C px 165 -8.403670 7 C s
195 -7.105372 8 C px 426 -7.041059 16 C s
369 6.512244 14 C px 400 5.488590 15 C pz
137 5.018127 6 C px 42 -4.506052 2 C pz
Vector 294 Occ=0.000000D+00 E= 1.378365D+00
MO Center= 6.4D-01, 2.4D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 14.792834 16 C s 252 -10.262847 10 C s
97 7.674047 4 C s 398 7.635610 15 C px
368 -6.987959 14 C s 400 -6.232220 15 C pz
314 6.116348 12 C s 255 -5.936275 10 C pz
397 5.706884 15 C s 39 5.648274 2 C s
Vector 295 Occ=0.000000D+00 E= 1.384808D+00
MO Center= 1.2D+00, 1.4D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.128261 2 C s 426 9.118250 16 C s
166 -7.926546 7 C px 255 7.791637 10 C pz
199 7.626993 8 C px 339 7.057334 13 C s
195 6.864857 8 C px 314 6.848773 12 C s
343 -6.481396 13 C s 397 -5.912557 15 C s
Vector 296 Occ=0.000000D+00 E= 1.391429D+00
MO Center= 6.5D-01, 7.0D-02, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -10.137621 12 C s 281 9.930747 11 C s
252 8.458242 10 C s 371 -7.023014 14 C pz
165 -6.930270 7 C s 339 -6.195162 13 C s
372 6.184308 14 C s 397 -6.097615 15 C s
253 -6.004917 10 C px 343 5.994123 13 C s
Vector 297 Occ=0.000000D+00 E= 1.393863D+00
MO Center= -8.7D-01, -2.2D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 13.795787 11 C s 426 -12.912218 16 C s
68 11.499126 3 C s 252 -10.420629 10 C s
97 -8.876394 4 C s 168 8.517627 7 C pz
194 8.229348 8 C s 310 -6.233175 12 C s
165 6.135024 7 C s 427 6.078369 16 C px
Vector 298 Occ=0.000000D+00 E= 1.402735D+00
MO Center= -5.8D-01, -1.7D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.342797 8 C s 252 8.261192 10 C s
168 7.597938 7 C pz 166 -6.724522 7 C px
136 -6.469046 6 C s 68 5.855794 3 C s
137 -5.472180 6 C px 165 -5.363182 7 C s
397 -4.934935 15 C s 197 4.884375 8 C pz
Vector 299 Occ=0.000000D+00 E= 1.413142D+00
MO Center= -4.4D-01, -3.3D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 16.760069 11 C s 39 -14.146685 2 C s
310 -11.629650 12 C s 165 10.745859 7 C s
252 -10.329388 10 C s 195 -10.046587 8 C px
397 9.433373 15 C s 194 9.105436 8 C s
42 -8.092287 2 C pz 136 -7.562954 6 C s
Vector 300 Occ=0.000000D+00 E= 1.417420D+00
MO Center= 2.0D-01, 3.4D-02, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.048754 8 C s 281 10.206925 11 C s
39 -9.708270 2 C s 97 -8.889807 4 C s
195 -8.270508 8 C px 136 8.043032 6 C s
42 -7.963119 2 C pz 339 7.754170 13 C s
253 -7.043932 10 C px 10 -6.414790 1 O s
Vector 301 Occ=0.000000D+00 E= 1.426159D+00
MO Center= 3.5D-01, 4.2D-02, -9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.320247 2 C s 252 6.770794 10 C s
368 -6.133659 14 C s 426 5.834863 16 C s
281 -5.081061 11 C s 195 3.125604 8 C px
400 3.135184 15 C pz 168 -2.910037 7 C pz
199 2.782037 8 C px 68 -2.418331 3 C s
Vector 302 Occ=0.000000D+00 E= 1.431611D+00
MO Center= 1.4D+00, 1.5D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.639721 8 C s 136 -9.561938 6 C s
368 9.073519 14 C s 339 -8.784991 13 C s
168 7.124226 7 C pz 252 -6.302367 10 C s
165 -6.129558 7 C s 197 4.920425 8 C pz
255 -4.872242 10 C pz 166 -4.547793 7 C px
Vector 303 Occ=0.000000D+00 E= 1.437289D+00
MO Center= 1.1D+00, 2.5D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 14.769145 14 C s 397 -10.589718 15 C s
166 -9.686038 7 C px 282 -6.988167 11 C px
310 6.730410 12 C s 194 6.574349 8 C s
340 5.657285 13 C px 311 -5.463634 12 C px
313 -5.467204 12 C pz 398 -5.398002 15 C px
Vector 304 Occ=0.000000D+00 E= 1.448527D+00
MO Center= 1.7D+00, 3.3D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.945475 10 C s 256 11.803124 10 C s
285 11.532376 11 C s 310 10.613936 12 C s
314 -10.492761 12 C s 282 -10.090058 11 C px
343 -9.989631 13 C s 400 9.771834 15 C pz
286 9.636126 11 C px 369 8.123200 14 C px
Vector 305 Occ=0.000000D+00 E= 1.457880D+00
MO Center= 6.5D-01, 2.6D-02, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 11.432994 15 C s 368 -10.946552 14 C s
39 10.216049 2 C s 194 -7.999105 8 C s
168 -7.107855 7 C pz 252 6.203568 10 C s
427 -5.007746 16 C px 314 -4.729299 12 C s
68 -4.508959 3 C s 42 3.877030 2 C pz
Vector 306 Occ=0.000000D+00 E= 1.458366D+00
MO Center= -8.8D-01, -6.6D-02, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 15.574482 16 C s 397 8.392058 15 C s
368 -6.739966 14 C s 165 -5.869565 7 C s
256 5.185667 10 C s 136 -5.060424 6 C s
253 -4.967011 10 C px 252 -4.769196 10 C s
281 4.782120 11 C s 170 -4.656751 7 C px
Vector 307 Occ=0.000000D+00 E= 1.464863D+00
MO Center= -9.5D-01, -2.5D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -10.603110 7 C s 281 10.629475 11 C s
136 10.414643 6 C s 426 9.068071 16 C s
68 8.093563 3 C s 253 -6.408098 10 C px
397 5.727025 15 C s 310 -5.490011 12 C s
398 4.810281 15 C px 97 -4.785876 4 C s
Vector 308 Occ=0.000000D+00 E= 1.474234D+00
MO Center= -2.7D-01, -3.4D-02, -5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 18.835726 8 C s 97 -10.321935 4 C s
252 8.470620 10 C s 136 -7.757436 6 C s
168 5.885050 7 C pz 137 -5.837895 6 C px
624 -5.265393 27 H s 39 -5.174540 2 C s
166 -5.176986 7 C px 431 4.186078 16 C px
Vector 309 Occ=0.000000D+00 E= 1.481171D+00
MO Center= 1.7D+00, 2.4D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -25.998417 12 C s 281 25.096826 11 C s
339 22.778029 13 C s 368 -15.064983 14 C s
398 12.822897 15 C px 252 -11.273639 10 C s
397 10.901351 15 C s 371 10.779199 14 C pz
253 -10.388229 10 C px 284 9.627665 11 C pz
Vector 310 Occ=0.000000D+00 E= 1.485055D+00
MO Center= -2.7D-01, -2.7D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 12.504944 10 C s 39 7.839400 2 C s
166 -6.850175 7 C px 165 -6.029849 7 C s
429 -5.947239 16 C pz 139 5.429791 6 C pz
310 -5.339493 12 C s 426 5.351100 16 C s
513 -4.986045 19 O s 194 -4.607270 8 C s
Vector 311 Occ=0.000000D+00 E= 1.492854D+00
MO Center= -4.0D-01, -2.7D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.962859 8 C s 165 -11.187880 7 C s
426 -9.526887 16 C s 168 8.219342 7 C pz
252 6.002624 10 C s 368 5.898609 14 C s
197 5.728588 8 C pz 339 -5.744062 13 C s
484 5.031783 18 O s 139 -4.608656 6 C pz
Vector 312 Occ=0.000000D+00 E= 1.494717D+00
MO Center= 1.2D+00, -4.1D-02, -9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 14.094909 14 C s 339 -5.294416 13 C s
199 4.463353 8 C px 340 4.342863 13 C px
141 4.275899 6 C px 371 -4.283265 14 C pz
398 -4.072866 15 C px 624 4.005022 27 H s
314 3.965447 12 C s 310 -3.872821 12 C s
Vector 313 Occ=0.000000D+00 E= 1.510432D+00
MO Center= 7.2D-01, 1.1D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -10.779983 16 C s 194 10.245676 8 C s
397 6.775162 15 C s 339 -5.344942 13 C s
68 -4.846719 3 C s 317 4.379825 12 C pz
168 4.188951 7 C pz 286 4.174354 11 C px
343 -4.074282 13 C s 136 3.970646 6 C s
Vector 314 Occ=0.000000D+00 E= 1.519759D+00
MO Center= -3.7D-01, -1.5D-01, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.717571 15 C s 165 9.291687 7 C s
194 -9.189081 8 C s 282 -7.599128 11 C px
369 7.153810 14 C px 252 -7.114744 10 C s
342 -6.131107 13 C pz 313 -5.800750 12 C pz
426 -5.097668 16 C s 429 4.734462 16 C pz
Vector 315 Occ=0.000000D+00 E= 1.530230D+00
MO Center= -1.4D+00, -2.2D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.021688 14 C s 397 -10.584010 15 C s
194 -9.276405 8 C s 314 8.507318 12 C s
513 -7.958653 19 O s 165 7.029906 7 C s
426 6.716181 16 C s 139 6.351607 6 C pz
256 -6.348492 10 C s 168 -6.138900 7 C pz
Vector 316 Occ=0.000000D+00 E= 1.536930D+00
MO Center= 5.0D-01, 3.2D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.367475 7 C s 426 -5.566483 16 C s
339 -5.313980 13 C s 317 5.140001 12 C pz
199 5.015605 8 C px 252 4.993814 10 C s
286 4.904102 11 C px 136 4.687388 6 C s
39 -4.466812 2 C s 429 4.201484 16 C pz
Vector 317 Occ=0.000000D+00 E= 1.542932D+00
MO Center= 6.1D-01, 1.1D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.611342 10 C s 398 -11.791072 15 C px
136 -10.528557 6 C s 397 -10.008081 15 C s
68 9.790529 3 C s 165 8.848557 7 C s
281 -8.784531 11 C s 282 8.208728 11 C px
371 -7.881814 14 C pz 369 -7.688050 14 C px
Vector 318 Occ=0.000000D+00 E= 1.554858D+00
MO Center= -5.1D-01, -1.6D-01, 3.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 20.635456 8 C s 136 12.538668 6 C s
39 -12.284148 2 C s 68 8.797809 3 C s
97 -8.436874 4 C s 165 -7.284313 7 C s
42 -6.598029 2 C pz 195 -6.093345 8 C px
168 5.930017 7 C pz 397 5.433091 15 C s
Vector 319 Occ=0.000000D+00 E= 1.560426D+00
MO Center= -1.2D+00, -4.4D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -11.068510 8 C s 97 10.338702 4 C s
397 8.520734 15 C s 165 -7.921724 7 C s
368 -6.468575 14 C s 199 -5.583605 8 C px
343 5.484274 13 C s 136 5.256927 6 C s
40 5.198721 2 C px 398 5.107550 15 C px
Vector 320 Occ=0.000000D+00 E= 1.566362D+00
MO Center= 7.5D-03, 4.3D-02, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 14.669124 15 C s 398 8.597146 15 C px
168 8.165269 7 C pz 97 -8.059423 4 C s
139 -7.489429 6 C pz 369 7.485107 14 C px
165 -6.729140 7 C s 427 6.459435 16 C px
513 6.261110 19 O s 166 5.978846 7 C px
Vector 321 Occ=0.000000D+00 E= 1.578476D+00
MO Center= -3.1D-01, -7.8D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -21.971563 14 C s 339 19.993808 13 C s
310 -10.444345 12 C s 397 9.749566 15 C s
314 -8.403907 12 C s 426 8.249076 16 C s
136 8.148697 6 C s 256 6.880731 10 C s
97 -6.746836 4 C s 371 6.701954 14 C pz
Vector 322 Occ=0.000000D+00 E= 1.583728D+00
MO Center= 1.1D+00, 1.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -13.105264 14 C s 199 12.138139 8 C px
343 -11.154519 13 C s 339 10.496480 13 C s
397 9.390194 15 C s 346 8.850760 13 C pz
257 7.910030 10 C px 97 7.288157 4 C s
285 7.295499 11 C s 172 -7.189506 7 C pz
Vector 323 Occ=0.000000D+00 E= 1.587038D+00
MO Center= -8.0D-01, -1.4D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.974047 8 C s 368 -16.136347 14 C s
165 -13.942189 7 C s 398 12.298960 15 C px
39 -12.226974 2 C s 252 -12.219709 10 C s
397 12.022917 15 C s 426 10.977521 16 C s
281 9.775005 11 C s 314 -8.786512 12 C s
Vector 324 Occ=0.000000D+00 E= 1.594395D+00
MO Center= 2.9D-01, -3.3D-02, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 9.434849 10 C px 255 -8.722390 10 C pz
252 7.400391 10 C s 398 -7.399009 15 C px
282 7.205231 11 C px 281 -7.023908 11 C s
426 -6.829376 16 C s 400 -6.537206 15 C pz
136 -5.717968 6 C s 168 5.745003 7 C pz
Vector 325 Occ=0.000000D+00 E= 1.595881D+00
MO Center= 6.3D-01, 2.6D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.344303 7 C s 252 10.655154 10 C s
368 7.565124 14 C s 97 6.287328 4 C s
281 -5.776529 11 C s 227 -5.414636 9 O s
369 5.268611 14 C px 223 -4.872823 9 O s
340 4.879963 13 C px 310 4.500945 12 C s
Vector 326 Occ=0.000000D+00 E= 1.610539D+00
MO Center= 8.7D-01, 1.2D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 10.267290 13 C s 368 -10.313204 14 C s
195 -5.357382 8 C px 194 5.158625 8 C s
314 -4.805488 12 C s 371 4.777366 14 C pz
427 4.420823 16 C px 39 -4.274560 2 C s
397 4.196239 15 C s 165 3.991325 7 C s
Vector 327 Occ=0.000000D+00 E= 1.615634D+00
MO Center= 4.7D-01, 1.4D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 12.993114 16 C s 339 12.525783 13 C s
398 12.322854 15 C px 368 -11.042909 14 C s
429 -9.719134 16 C pz 165 -9.530890 7 C s
39 -9.064627 2 C s 397 -8.673471 15 C s
371 7.974394 14 C pz 252 6.916365 10 C s
Vector 328 Occ=0.000000D+00 E= 1.621777D+00
MO Center= -8.5D-01, -1.3D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 11.149689 15 C s 97 -9.666331 4 C s
39 9.518916 2 C s 426 -9.535190 16 C s
252 -6.880128 10 C s 136 6.606502 6 C s
168 6.506838 7 C pz 400 -6.442010 15 C pz
166 6.407833 7 C px 427 5.412251 16 C px
Vector 329 Occ=0.000000D+00 E= 1.626026D+00
MO Center= 5.7D-01, -9.1D-02, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.129247 2 C s 397 -14.352140 15 C s
368 14.088652 14 C s 426 13.650871 16 C s
400 -13.155559 15 C pz 68 -10.039432 3 C s
252 9.727146 10 C s 194 -9.423583 8 C s
281 -8.137062 11 C s 255 -7.928658 10 C pz
Vector 330 Occ=0.000000D+00 E= 1.638820D+00
MO Center= -1.1D+00, -9.2D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -14.907981 7 C s 136 13.747428 6 C s
252 -10.823732 10 C s 400 -8.743190 15 C pz
255 -8.691571 10 C pz 97 -8.555288 4 C s
194 7.401147 8 C s 281 7.074048 11 C s
139 -6.882724 6 C pz 168 6.734870 7 C pz
Vector 331 Occ=0.000000D+00 E= 1.640824D+00
MO Center= 1.1D+00, 2.6D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.819904 12 C s 310 -12.717701 12 C s
339 10.925045 13 C s 72 10.704563 3 C s
281 10.314609 11 C s 256 -9.337585 10 C s
141 9.155905 6 C px 39 -8.997530 2 C s
68 8.551551 3 C s 165 7.953174 7 C s
Vector 332 Occ=0.000000D+00 E= 1.652243D+00
MO Center= 2.0D-01, -5.3D-02, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.160611 2 C s 314 15.601020 12 C s
256 -12.788194 10 C s 68 -10.757860 3 C s
310 -10.012676 12 C s 199 9.172901 8 C px
72 8.400072 3 C s 281 8.123862 11 C s
259 7.409113 10 C pz 136 7.153669 6 C s
Vector 333 Occ=0.000000D+00 E= 1.662417D+00
MO Center= -2.7D-01, -8.9D-02, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.210317 8 C s 426 11.374303 16 C s
227 -11.010736 9 O s 39 -10.717769 2 C s
223 -9.731206 9 O s 398 9.558711 15 C px
252 8.986208 10 C s 68 7.700937 3 C s
314 -7.474652 12 C s 197 -7.103876 8 C pz
Vector 334 Occ=0.000000D+00 E= 1.671392D+00
MO Center= -9.9D-01, -4.2D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 17.743102 15 C s 252 -14.677737 10 C s
426 -13.998059 16 C s 68 10.704727 3 C s
368 -9.950583 14 C s 136 -9.517758 6 C s
165 9.389662 7 C s 194 -8.759055 8 C s
339 8.682486 13 C s 314 -7.559799 12 C s
Vector 335 Occ=0.000000D+00 E= 1.686670D+00
MO Center= -1.8D-01, -2.2D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 21.546922 10 C s 397 -19.751177 15 C s
400 18.553096 15 C pz 339 -15.626371 13 C s
255 15.462013 10 C pz 368 11.731161 14 C s
165 11.521637 7 C s 310 10.928093 12 C s
369 9.873944 14 C px 343 -9.267416 13 C s
Vector 336 Occ=0.000000D+00 E= 1.689017D+00
MO Center= 4.4D-01, 1.9D-02, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 10.501123 15 C px 165 9.437444 7 C s
223 -9.185131 9 O s 426 9.147681 16 C s
136 -8.521972 6 C s 194 -8.320672 8 C s
429 -7.813397 16 C pz 253 -6.870901 10 C px
68 -6.306871 3 C s 97 5.917313 4 C s
Vector 337 Occ=0.000000D+00 E= 1.704510D+00
MO Center= 6.4D-01, 1.2D-02, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 15.243963 8 C s 165 -10.332079 7 C s
426 9.885580 16 C s 68 7.848140 3 C s
252 7.037688 10 C s 39 -6.907733 2 C s
227 -6.225096 9 O s 400 4.932143 15 C pz
398 4.818278 15 C px 429 -4.598805 16 C pz
Vector 338 Occ=0.000000D+00 E= 1.710563D+00
MO Center= -2.3D-01, -1.4D-01, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 28.753328 8 C s 39 -20.966054 2 C s
252 20.140375 10 C s 397 -16.185914 15 C s
281 -15.396282 11 C s 368 14.298556 14 C s
68 12.063257 3 C s 165 -12.001332 7 C s
398 -10.402266 15 C px 310 9.697050 12 C s
Vector 339 Occ=0.000000D+00 E= 1.725174D+00
MO Center= 2.9D-01, -7.3D-02, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 20.630237 16 C s 429 -16.979036 16 C pz
398 16.490644 15 C px 165 -13.344253 7 C s
166 -11.994593 7 C px 368 -11.010903 14 C s
397 -10.523013 15 C s 252 10.369116 10 C s
455 9.998559 17 O s 197 6.666953 8 C pz
Vector 340 Occ=0.000000D+00 E= 1.736419D+00
MO Center= -6.0D-02, 4.0D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 22.118920 10 C s 136 18.336390 6 C s
397 -15.105308 15 C s 281 -14.387855 11 C s
400 13.541713 15 C pz 166 13.149906 7 C px
168 -12.800120 7 C pz 368 12.265765 14 C s
310 11.241694 12 C s 255 10.457113 10 C pz
Vector 341 Occ=0.000000D+00 E= 1.748400D+00
MO Center= -1.6D+00, -3.4D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.671252 6 C s 429 12.146964 16 C pz
398 -11.977637 15 C px 426 -11.126178 16 C s
397 10.698128 15 C s 166 10.020734 7 C px
39 -9.324924 2 C s 455 -7.941176 17 O s
68 7.297234 3 C s 368 7.124002 14 C s
Vector 342 Occ=0.000000D+00 E= 1.758037D+00
MO Center= 4.1D-01, 6.6D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 24.358220 7 C s 397 21.125069 15 C s
194 -20.999910 8 C s 429 15.250452 16 C pz
426 -13.786993 16 C s 39 13.664589 2 C s
255 -11.909370 10 C pz 400 -11.659282 15 C pz
455 -11.581672 17 O s 68 -11.250075 3 C s
Vector 343 Occ=0.000000D+00 E= 1.769362D+00
MO Center= -1.3D+00, -5.1D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.321679 7 C s 136 -10.077637 6 C s
97 8.356017 4 C s 397 6.665376 15 C s
400 -6.116671 15 C pz 255 -6.058099 10 C pz
223 -5.601043 9 O s 227 -4.767937 9 O s
166 -4.735788 7 C px 195 4.725451 8 C px
Vector 344 Occ=0.000000D+00 E= 1.775566D+00
MO Center= 6.9D-01, 5.0D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 12.900798 7 C s 194 -9.850110 8 C s
168 -8.714954 7 C pz 197 -8.459960 8 C pz
97 8.213566 4 C s 136 -7.667978 6 C s
252 6.645411 10 C s 68 -6.605662 3 C s
39 4.607200 2 C s 427 -4.469291 16 C px
Vector 345 Occ=0.000000D+00 E= 1.797255D+00
MO Center= -1.3D+00, -3.9D-01, -2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.400146 7 C s 39 9.209507 2 C s
397 7.870209 15 C s 223 -7.248663 9 O s
195 6.003095 8 C px 281 5.512108 11 C s
227 -5.339949 9 O s 42 4.609518 2 C pz
253 -4.568228 10 C px 426 -4.327601 16 C s
Vector 346 Occ=0.000000D+00 E= 1.810125D+00
MO Center= 1.0D+00, 6.1D-02, -5.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.529863 2 C s 252 -10.520715 10 C s
368 -9.849965 14 C s 397 8.258673 15 C s
398 8.119377 15 C px 195 6.149195 8 C px
426 5.975651 16 C s 166 -5.054011 7 C px
310 -4.501445 12 C s 223 -4.439557 9 O s
Vector 347 Occ=0.000000D+00 E= 1.816650D+00
MO Center= 1.1D+00, 8.2D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.244511 8 C s 427 9.866379 16 C px
165 -9.721675 7 C s 400 -9.738835 15 C pz
39 -8.298426 2 C s 426 7.437585 16 C s
168 7.293489 7 C pz 397 -7.188297 15 C s
368 6.938878 14 C s 255 -6.543079 10 C pz
Vector 348 Occ=0.000000D+00 E= 1.831439D+00
MO Center= -9.8D-01, -8.0D-02, 4.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 10.299729 7 C px 137 9.307998 6 C px
97 8.797538 4 C s 168 -7.572028 7 C pz
397 6.980130 15 C s 136 6.769149 6 C s
194 -6.402492 8 C s 252 -5.356554 10 C s
197 -5.158468 8 C pz 429 4.597415 16 C pz
Vector 349 Occ=0.000000D+00 E= 1.835986D+00
MO Center= -9.8D-01, -1.2D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 16.214589 16 C s 168 -10.835189 7 C pz
97 -9.316318 4 C s 166 -8.070195 7 C px
197 -7.905050 8 C pz 429 -6.958583 16 C pz
223 -6.736709 9 O s 195 6.584726 8 C px
398 6.332427 15 C px 227 -5.040094 9 O s
Vector 350 Occ=0.000000D+00 E= 1.852817D+00
MO Center= -1.7D+00, -1.9D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 13.616057 7 C px 426 -13.200836 16 C s
97 12.089924 4 C s 195 -9.879065 8 C px
39 -8.009147 2 C s 168 7.903825 7 C pz
139 -7.642145 6 C pz 194 7.373185 8 C s
429 6.692684 16 C pz 42 -6.629185 2 C pz
Vector 351 Occ=0.000000D+00 E= 1.893218D+00
MO Center= -1.1D+00, -4.7D-01, -5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 8.082430 15 C s 426 -7.668679 16 C s
97 -6.003670 4 C s 398 -5.957059 15 C px
427 -5.903540 16 C px 429 5.185620 16 C pz
197 -4.955321 8 C pz 166 4.757512 7 C px
39 -4.709433 2 C s 168 -4.553649 7 C pz
Vector 352 Occ=0.000000D+00 E= 1.915057D+00
MO Center= -8.0D-01, 3.0D-02, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 10.626530 16 C s 398 8.617285 15 C px
97 8.311228 4 C s 368 -7.921619 14 C s
168 -7.097633 7 C pz 137 6.632639 6 C px
429 -6.135765 16 C pz 165 -6.097906 7 C s
339 5.554067 13 C s 281 4.577277 11 C s
Vector 353 Occ=0.000000D+00 E= 1.933253D+00
MO Center= -8.2D-02, -4.9D-04, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.441513 8 C s 397 -5.443298 15 C s
339 -4.798342 13 C s 97 -4.522151 4 C s
39 -4.319964 2 C s 310 4.205285 12 C s
281 -4.182029 11 C s 368 3.632656 14 C s
427 3.002173 16 C px 35 2.866710 2 C s
Vector 354 Occ=0.000000D+00 E= 1.944460D+00
MO Center= -1.9D+00, -4.0D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.786127 4 C s 168 -6.139059 7 C pz
426 5.465875 16 C s 197 -4.855162 8 C pz
573 -3.909615 22 H s 93 -3.535651 4 C s
137 3.264706 6 C px 111 -3.119211 4 C dxx
64 2.978025 3 C s 170 -2.989136 7 C px
Vector 355 Occ=0.000000D+00 E= 1.976626D+00
MO Center= 2.5D-01, 1.2D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -6.626727 16 C s 197 -6.572432 8 C pz
166 6.356763 7 C px 40 -5.515735 2 C px
165 5.067597 7 C s 398 -4.872583 15 C px
429 3.876344 16 C pz 168 -3.449620 7 C pz
368 3.147020 14 C s 252 3.040696 10 C s
Vector 356 Occ=0.000000D+00 E= 1.984241D+00
MO Center= -1.6D+00, -8.3D-01, -1.4D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.512366 7 C s 194 -4.151575 8 C s
197 -3.296352 8 C pz 68 -3.198849 3 C s
40 -2.931755 2 C px 42 2.278992 2 C pz
136 -2.168154 6 C s 82 -2.050379 3 C dxx
199 -1.989588 8 C px 213 1.994277 8 C dzz
Vector 357 Occ=0.000000D+00 E= 1.985995D+00
MO Center= 1.2D+00, 5.2D-01, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.608345 8 C s 165 -3.645908 7 C s
166 3.230805 7 C px 426 -2.950272 16 C s
398 -2.490143 15 C px 39 -2.435632 2 C s
93 -2.233760 4 C s 195 -2.223513 8 C px
139 -2.203400 6 C pz 116 -2.166832 4 C dzz
Vector 358 Occ=0.000000D+00 E= 2.049602D+00
MO Center= 3.1D+00, 5.9D-01, -7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 7.697537 15 C pz 255 7.144760 10 C pz
313 -5.387193 12 C pz 252 5.297874 10 C s
368 -5.196113 14 C s 342 -4.617664 13 C pz
339 4.401666 13 C s 369 4.370556 14 C px
282 -4.228625 11 C px 398 3.921277 15 C px
Vector 359 Occ=0.000000D+00 E= 2.057756D+00
MO Center= 3.6D-02, -1.6D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.640820 7 C px 426 -4.169977 16 C s
194 4.147180 8 C s 165 -4.117888 7 C s
368 3.650363 14 C s 195 -3.559909 8 C px
97 3.256285 4 C s 136 3.193399 6 C s
398 -3.137459 15 C px 168 2.931820 7 C pz
Vector 360 Occ=0.000000D+00 E= 2.066409D+00
MO Center= -2.0D+00, 1.1D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.836490 7 C s 252 -4.437277 10 C s
166 -4.263508 7 C px 194 -4.077750 8 C s
137 -3.863802 6 C px 281 3.351618 11 C s
136 -3.216822 6 C s 400 -3.210424 15 C pz
195 3.079305 8 C px 397 2.498406 15 C s
Vector 361 Occ=0.000000D+00 E= 2.096589D+00
MO Center= -3.6D-02, 2.2D-01, 8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -5.247315 12 C s 281 4.841321 11 C s
168 -3.760416 7 C pz 197 -3.703324 8 C pz
194 -3.520075 8 C s 339 3.495255 13 C s
68 -3.211356 3 C s 326 -2.717667 12 C dxz
397 2.542408 15 C s 368 -2.393387 14 C s
Vector 362 Occ=0.000000D+00 E= 2.097094D+00
MO Center= 1.9D+00, 6.4D-01, 1.1D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 1.951873 14 C dyz 502 1.465745 18 O dyz
136 -1.306206 6 C s 398 1.171673 15 C px
195 -1.133064 8 C px 517 1.104277 19 O s
354 -1.062346 13 C dxy 150 1.051895 6 C dxx
42 -0.978695 2 C pz 68 0.981857 3 C s
Vector 363 Occ=0.000000D+00 E= 2.103464D+00
MO Center= 2.3D+00, 2.6D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.606169 12 C s 197 -5.700574 8 C pz
168 -4.801809 7 C pz 165 4.240421 7 C s
339 -3.826037 13 C s 281 -3.802283 11 C s
355 3.781227 13 C dxz 68 -3.761736 3 C s
326 3.654521 12 C dxz 297 3.531651 11 C dxz
Vector 364 Occ=0.000000D+00 E= 2.110013D+00
MO Center= 5.9D-01, 1.6D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.117754 11 C s 310 -9.960839 12 C s
339 8.345675 13 C s 252 -7.984646 10 C s
368 -6.838762 14 C s 398 6.822600 15 C px
426 6.362177 16 C s 253 -5.767970 10 C px
371 5.318658 14 C pz 168 -4.949821 7 C pz
Vector 365 Occ=0.000000D+00 E= 2.142950D+00
MO Center= -3.1D-01, -4.3D-02, -7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.531069 11 C s 398 8.008584 15 C px
252 -7.657692 10 C s 339 7.441519 13 C s
310 -6.900781 12 C s 368 -6.761323 14 C s
168 6.468350 7 C pz 194 6.470799 8 C s
371 5.720031 14 C pz 400 -4.449855 15 C pz
Vector 366 Occ=0.000000D+00 E= 2.159289D+00
MO Center= 3.0D-01, -7.6D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -4.961643 12 C s 166 4.753273 7 C px
397 4.707858 15 C s 281 4.585483 11 C s
314 -4.522520 12 C s 398 4.510001 15 C px
339 4.219417 13 C s 371 4.041622 14 C pz
253 -3.686461 10 C px 256 3.644470 10 C s
Vector 367 Occ=0.000000D+00 E= 2.169350D+00
MO Center= -4.2D-01, -6.8D-02, 2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.125930 7 C s 517 -5.042637 19 O s
624 4.185415 27 H s 197 -3.854468 8 C pz
393 3.343709 15 C s 416 3.352417 15 C dzz
440 -3.278892 16 C dxx 248 -3.123649 10 C s
271 -3.124620 10 C dzz 429 2.959018 16 C pz
Vector 368 Occ=0.000000D+00 E= 2.179358D+00
MO Center= -8.1D-01, -3.3D-01, -5.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.198129 3 C s 426 3.758984 16 C s
429 -3.723942 16 C pz 398 3.501323 15 C px
165 -3.480987 7 C s 397 -3.300037 15 C s
40 2.645485 2 C px 368 -2.633348 14 C s
136 -2.616683 6 C s 42 -2.551892 2 C pz
Vector 369 Occ=0.000000D+00 E= 2.220436D+00
MO Center= -1.3D+00, -8.5D-02, 8.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.742470 10 C s 281 -4.329377 11 C s
398 -3.672638 15 C px 368 3.621206 14 C s
68 -3.544894 3 C s 97 3.398728 4 C s
339 -3.280913 13 C s 42 3.161801 2 C pz
400 3.009760 15 C pz 184 2.790004 7 C dzz
Vector 370 Occ=0.000000D+00 E= 2.255120D+00
MO Center= -2.2D+00, 1.1D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.812977 6 C s 97 -5.911984 4 C s
166 5.789239 7 C px 139 -3.671390 6 C pz
397 3.552338 15 C s 165 -3.507653 7 C s
194 -2.737740 8 C s 314 -2.711678 12 C s
93 2.532368 4 C s 252 -2.486970 10 C s
Vector 371 Occ=0.000000D+00 E= 2.268936D+00
MO Center= -2.2D+00, -2.5D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.093055 4 C s 194 -5.032484 8 C s
165 4.786712 7 C s 136 -4.325898 6 C s
39 4.276953 2 C s 68 -3.081553 3 C s
139 2.606747 6 C pz 166 -2.348655 7 C px
542 -2.334417 20 O s 195 2.292186 8 C px
Vector 372 Occ=0.000000D+00 E= 2.279209D+00
MO Center= 1.2D+00, 2.3D-01, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 4.845640 24 H s 310 4.543383 12 C s
339 -4.355247 13 C s 281 -4.250016 11 C s
324 -4.237044 12 C dxx 306 -3.832324 12 C s
326 3.623858 12 C dxz 397 -3.515491 15 C s
300 2.983465 11 C dzz 197 -2.968277 8 C pz
Vector 373 Occ=0.000000D+00 E= 2.300734D+00
MO Center= -9.8D-01, -4.3D-01, -5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 4.555565 16 C s 165 -4.031130 7 C s
573 -3.411850 22 H s 593 -3.128431 24 H s
139 2.999218 6 C pz 166 -2.989312 7 C px
324 2.955221 12 C dxx 306 2.894347 12 C s
300 -2.825132 11 C dzz 84 2.754162 3 C dxz
Vector 374 Occ=0.000000D+00 E= 2.308797D+00
MO Center= -1.3D+00, 2.7D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.447483 7 C s 368 3.982265 14 C s
542 -3.574278 20 O s 603 -3.199043 25 H s
314 -3.072455 12 C s 141 -2.977873 6 C px
593 2.698238 24 H s 310 2.594956 12 C s
339 -2.577936 13 C s 72 -2.517514 3 C s
Vector 375 Occ=0.000000D+00 E= 2.336812D+00
MO Center= 8.3D-01, 3.5D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.406381 10 C s 603 4.362285 25 H s
368 -3.573353 14 C s 542 -3.567362 20 O s
97 -3.531244 4 C s 136 3.485798 6 C s
300 3.448285 11 C dzz 583 -3.397136 23 H s
39 -3.322115 2 C s 355 -3.327386 13 C dxz
Vector 376 Occ=0.000000D+00 E= 2.355433D+00
MO Center= -5.9D-01, 2.3D-01, 9.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.957808 7 C pz 455 3.748520 17 O s
427 3.610649 16 C px 97 3.331462 4 C s
165 3.236988 7 C s 400 -3.152761 15 C pz
255 -3.086591 10 C pz 136 -3.063186 6 C s
426 -2.777022 16 C s 194 2.411533 8 C s
Vector 377 Occ=0.000000D+00 E= 2.379916D+00
MO Center= -1.4D+00, -1.2D-01, 2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.909800 7 C px 426 -4.326442 16 C s
195 -3.831119 8 C px 194 2.988781 8 C s
542 2.958941 20 O s 42 -2.919000 2 C pz
14 -2.840382 1 O s 97 2.739244 4 C s
199 -2.579089 8 C px 314 -2.543228 12 C s
Vector 378 Occ=0.000000D+00 E= 2.387043D+00
MO Center= 1.3D+00, 2.0D-01, 2.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 6.931742 24 H s 300 6.760776 11 C dzz
324 -6.558425 12 C dxx 306 -6.277493 12 C s
583 -6.146229 23 H s 277 5.730910 11 C s
326 5.016418 12 C dxz 310 4.667375 12 C s
335 3.741184 13 C s 603 -3.613431 25 H s
Vector 379 Occ=0.000000D+00 E= 2.395660D+00
MO Center= -8.5D-01, -2.6D-01, -4.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.117195 3 C s 39 -3.734990 2 C s
194 3.712878 8 C s 10 -3.693857 1 O s
97 -3.604193 4 C s 165 -2.551165 7 C s
136 2.473803 6 C s 197 2.294859 8 C pz
42 -2.261188 2 C pz 168 2.170699 7 C pz
Vector 380 Occ=0.000000D+00 E= 2.445284D+00
MO Center= -1.4D+00, -9.2D-01, -1.6D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.784211 1 O s 563 -6.240843 21 H s
39 -6.145298 2 C s 68 4.623291 3 C s
11 -4.105226 1 O px 314 -3.339353 12 C s
195 -2.722584 8 C px 256 2.649353 10 C s
181 -2.582531 7 C dxz 97 -2.409581 4 C s
Vector 381 Occ=0.000000D+00 E= 2.454056D+00
MO Center= 8.0D-01, 6.3D-02, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.443423 9 O s 613 3.505215 26 H s
603 3.195813 25 H s 563 3.008897 21 H s
593 -2.812027 24 H s 355 -2.779532 13 C dxz
440 -2.759088 16 C dxx 326 -2.642426 12 C dxz
310 -2.581579 12 C s 416 2.564795 15 C dzz
Vector 382 Occ=0.000000D+00 E= 2.484845D+00
MO Center= 8.4D-01, 8.4D-02, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.102539 9 O s 300 8.730381 11 C dzz
583 -8.484970 23 H s 484 8.314442 18 O s
593 7.929598 24 H s 310 7.198379 12 C s
326 7.211558 12 C dxz 324 -6.658416 12 C dxx
603 -6.458584 25 H s 281 -5.744353 11 C s
Vector 383 Occ=0.000000D+00 E= 2.492890D+00
MO Center= -5.6D-01, 1.2D-01, 9.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 7.886955 19 O s 97 -5.664479 4 C s
165 5.441318 7 C s 426 -3.980362 16 C s
484 -3.982073 18 O s 613 3.846870 26 H s
429 3.624918 16 C pz 139 -3.522024 6 C pz
181 3.465802 7 C dxz 583 3.452649 23 H s
Vector 384 Occ=0.000000D+00 E= 2.510617D+00
MO Center= 6.7D-01, 3.7D-01, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 10.904263 18 O s 387 -5.143073 14 C dzz
487 -3.949689 18 O pz 97 3.679908 4 C s
371 -3.626656 14 C pz 603 -3.465071 25 H s
343 -3.370143 13 C s 168 -3.340653 7 C pz
285 3.174289 11 C s 68 -2.996638 3 C s
Vector 385 Occ=0.000000D+00 E= 2.534968D+00
MO Center= -2.3D+00, 3.2D-02, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.767317 8 C s 10 -7.098344 1 O s
68 6.820129 3 C s 97 -6.331672 4 C s
633 -5.148395 28 H s 513 5.024181 19 O s
42 -4.387302 2 C pz 484 4.054900 18 O s
166 -3.888785 7 C px 137 -3.484935 6 C px
Vector 386 Occ=0.000000D+00 E= 2.573503D+00
MO Center= -1.8D+00, -1.3D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.013879 1 O s 513 -5.500397 19 O s
139 4.524591 6 C pz 633 -4.293647 28 H s
252 -4.214074 10 C s 542 4.133384 20 O s
194 -3.439445 8 C s 58 -2.892865 2 C dzz
165 2.829028 7 C s 136 2.558273 6 C s
Vector 387 Occ=0.000000D+00 E= 2.595270D+00
MO Center= -7.2D-01, -3.5D-02, 7.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.825685 10 C s 281 -4.417660 11 C s
166 -4.242999 7 C px 194 4.077807 8 C s
314 3.958126 12 C s 10 -3.695141 1 O s
268 -3.682469 10 C dxz 136 -3.521283 6 C s
310 3.503101 12 C s 484 -3.404124 18 O s
Vector 388 Occ=0.000000D+00 E= 2.598418D+00
MO Center= 1.0D+00, 1.0D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 11.235896 9 O s 368 7.265891 14 C s
484 -6.549413 18 O s 281 -6.486091 11 C s
253 5.148383 10 C px 10 -4.927194 1 O s
355 4.793505 13 C dxz 398 -4.759619 15 C px
326 4.709936 12 C dxz 310 4.407203 12 C s
Vector 389 Occ=0.000000D+00 E= 2.615032D+00
MO Center= -1.2D+00, -3.4D-01, 6.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 9.043876 19 O s 39 6.699119 2 C s
68 -5.967406 3 C s 223 -4.437504 9 O s
623 -4.260749 27 H s 84 4.015318 3 C dxz
314 3.847608 12 C s 573 -3.595377 22 H s
10 3.571612 1 O s 42 3.543076 2 C pz
Vector 390 Occ=0.000000D+00 E= 2.658238D+00
MO Center= 1.2D+00, 1.4D-01, 2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.179193 9 O s 339 8.140054 13 C s
355 -5.949581 13 C dxz 310 -5.857920 12 C s
603 5.616487 25 H s 252 -4.876697 10 C s
326 -4.664436 12 C dxz 387 4.288869 14 C dzz
194 -4.118572 8 C s 484 -3.878700 18 O s
Vector 391 Occ=0.000000D+00 E= 2.672056D+00
MO Center= 1.3D+00, 5.2D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 7.063968 16 C s 398 5.657063 15 C px
484 -5.106959 18 O s 371 4.215261 14 C pz
223 -4.010827 9 O s 384 -3.654410 14 C dxz
339 3.287922 13 C s 623 3.179936 27 H s
400 -3.142991 15 C pz 513 -3.118581 19 O s
Vector 392 Occ=0.000000D+00 E= 2.705317D+00
MO Center= -5.2D-01, -2.5D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.163358 7 C s 455 -6.209314 17 O s
181 5.653989 7 C dxz 195 4.522640 8 C px
445 4.261081 16 C dzz 10 3.905881 1 O s
339 -3.879622 13 C s 252 3.759330 10 C s
413 -3.751941 15 C dxz 310 3.729965 12 C s
Vector 393 Occ=0.000000D+00 E= 2.732630D+00
MO Center= -4.1D-01, 2.7D-02, 8.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 10.275957 17 O s 252 7.263722 10 C s
194 6.345757 8 C s 429 -6.113752 16 C pz
397 -6.037680 15 C s 426 -5.867216 16 C s
400 4.930694 15 C pz 281 -4.630171 11 C s
458 -4.403282 17 O pz 168 3.919934 7 C pz
Vector 394 Occ=0.000000D+00 E= 2.748966D+00
MO Center= 2.9D+00, 5.2D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.744887 8 C s 426 -1.582605 16 C s
199 1.230981 8 C px 403 1.177575 15 C py
252 1.168017 10 C s 168 1.103767 7 C pz
400 0.989654 15 C pz 170 -0.929145 7 C px
484 0.931809 18 O s 455 0.924712 17 O s
Vector 395 Occ=0.000000D+00 E= 2.818416D+00
MO Center= -3.3D-01, -2.6D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.120523 16 C dxz 39 4.084664 2 C s
136 -3.109527 6 C s 268 -3.068164 10 C dxz
484 -3.066552 18 O s 223 3.000861 9 O s
152 -2.538459 6 C dxz 97 2.357987 4 C s
281 -2.187601 11 C s 413 -2.180037 15 C dxz
Vector 396 Occ=0.000000D+00 E= 2.843864D+00
MO Center= 4.1D-02, -1.7D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.244629 9 O s 513 -4.032467 19 O s
314 3.332911 12 C s 97 3.223897 4 C s
210 3.159285 8 C dxz 400 -2.988458 15 C pz
208 -2.952170 8 C dxx 195 -2.918270 8 C px
427 2.836405 16 C px 181 2.821874 7 C dxz
Vector 397 Occ=0.000000D+00 E= 2.848195D+00
MO Center= -8.5D-01, 4.2D-02, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 5.249481 7 C px 136 5.184927 6 C s
513 -3.848659 19 O s 68 3.555396 3 C s
194 3.570633 8 C s 201 3.344440 8 C pz
72 -3.299542 3 C s 455 -3.261996 17 O s
165 -3.172467 7 C s 223 3.143634 9 O s
Vector 398 Occ=0.000000D+00 E= 2.879065D+00
MO Center= -1.9D+00, 2.4D-01, 4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.226464 8 C s 97 -3.531620 4 C s
517 -3.269346 19 O s 223 3.197769 9 O s
624 3.168952 27 H s 623 -3.005430 27 H s
68 2.964011 3 C s 103 -2.939631 4 C py
137 -2.873273 6 C px 368 2.861251 14 C s
Vector 399 Occ=0.000000D+00 E= 2.888384D+00
MO Center= 1.2D+00, 2.7D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.753769 2 C s 368 4.321817 14 C s
281 -3.973141 11 C s 593 3.823212 24 H s
397 -3.521548 15 C s 310 3.365396 12 C s
194 -3.292137 8 C s 195 3.080747 8 C px
10 3.048946 1 O s 252 3.041777 10 C s
Vector 400 Occ=0.000000D+00 E= 2.907179D+00
MO Center= -6.6D-01, -6.0D-01, -9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.500617 2 C s 136 -6.064667 6 C s
166 -5.335020 7 C px 197 5.022271 8 C pz
168 4.454506 7 C pz 40 3.303610 2 C px
137 -3.171457 6 C px 513 3.027041 19 O s
429 -2.927594 16 C pz 97 2.722091 4 C s
Vector 401 Occ=0.000000D+00 E= 2.923081D+00
MO Center= 2.8D+00, 5.2D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.582895 14 C s 398 -1.825607 15 C px
314 1.624960 12 C s 426 -1.559874 16 C s
168 1.268064 7 C pz 308 -1.121953 12 C py
400 -1.035123 15 C pz 223 1.009560 9 O s
199 0.954750 8 C px 253 0.917325 10 C px
Vector 402 Occ=0.000000D+00 E= 2.924935D+00
MO Center= 2.4D+00, 5.0D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.961044 14 C s 398 -2.822647 15 C px
194 2.782444 8 C s 314 2.571561 12 C s
442 2.170104 16 C dxz 426 -1.964812 16 C s
400 -1.903206 15 C pz 152 -1.886237 6 C dxz
72 1.769911 3 C s 256 -1.677662 10 C s
Vector 403 Occ=0.000000D+00 E= 2.930212D+00
MO Center= 2.2D+00, 6.0D-01, 6.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.847495 14 C s 194 3.611855 8 C s
168 2.912054 7 C pz 314 2.806387 12 C s
400 -2.486289 15 C pz 398 -2.412158 15 C px
255 -2.230322 10 C pz 72 2.186631 3 C s
426 -1.970984 16 C s 256 -1.902089 10 C s
Vector 404 Occ=0.000000D+00 E= 2.940123D+00
MO Center= -1.4D+00, -3.5D-01, -5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.291193 6 C s 166 3.766861 7 C px
139 -3.323407 6 C pz 194 -2.813303 8 C s
573 -2.824070 22 H s 68 -2.637288 3 C s
426 -2.485035 16 C s 513 2.495108 19 O s
42 2.189769 2 C pz 137 2.145035 6 C px
Vector 405 Occ=0.000000D+00 E= 2.988813D+00
MO Center= 5.9D-01, -3.5D-02, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.928413 8 C s 39 -3.918141 2 C s
223 3.856871 9 O s 455 3.486314 17 O s
429 -3.449773 16 C pz 165 -3.175220 7 C s
397 -2.954554 15 C s 68 2.607049 3 C s
256 -2.599087 10 C s 97 -2.456661 4 C s
Vector 406 Occ=0.000000D+00 E= 3.008614D+00
MO Center= 1.2D+00, 8.1D-02, -3.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.708936 8 C s 39 -4.230739 2 C s
455 4.189913 17 O s 165 -3.982237 7 C s
223 3.881313 9 O s 210 3.418969 8 C dxz
429 -3.241774 16 C pz 413 -3.182879 15 C dxz
195 -3.014613 8 C px 268 -2.958371 10 C dxz
Vector 407 Occ=0.000000D+00 E= 3.010991D+00
MO Center= 3.1D+00, 4.9D-01, -6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 11.021779 15 C s 223 -4.852230 9 O s
368 -4.793100 14 C s 252 -3.862905 10 C s
593 3.867802 24 H s 255 -3.775048 10 C pz
426 -3.282097 16 C s 253 -3.013769 10 C px
371 3.005277 14 C pz 603 2.438410 25 H s
Vector 408 Occ=0.000000D+00 E= 3.046353D+00
MO Center= -1.5D+00, -4.4D-04, 1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
624 6.103905 27 H s 368 3.911555 14 C s
398 -3.875525 15 C px 426 -3.755803 16 C s
460 3.156839 17 O px 513 -2.405514 19 O s
431 -2.267702 16 C px 484 2.200364 18 O s
427 -2.087289 16 C px 170 2.056489 7 C px
Vector 409 Occ=0.000000D+00 E= 3.050888D+00
MO Center= 9.7D-01, 2.0D-01, 3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.185553 9 O s 97 1.686868 4 C s
624 -1.559574 27 H s 171 -1.488181 7 C py
194 1.440028 8 C s 39 -1.281821 2 C s
210 1.247767 8 C dxz 195 -1.230747 8 C px
413 -1.214511 15 C dxz 314 1.128486 12 C s
Vector 410 Occ=0.000000D+00 E= 3.104319D+00
MO Center= -2.6D+00, -7.4D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.397414 2 C s 68 -6.428550 3 C s
194 -3.840919 8 C s 136 3.578588 6 C s
573 -3.328408 22 H s 64 3.199765 3 C s
139 -3.136974 6 C pz 118 2.639328 5 H s
69 -2.599373 3 C px 97 -2.544446 4 C s
Vector 411 Occ=0.000000D+00 E= 3.118939D+00
MO Center= -4.5D-01, -2.0D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.338627 12 C s 339 3.378821 13 C s
368 -3.286556 14 C s 68 2.924743 3 C s
72 2.716225 3 C s 603 2.661992 25 H s
256 -2.627368 10 C s 583 -2.584523 23 H s
141 2.550285 6 C px 284 -2.450358 11 C pz
Vector 412 Occ=0.000000D+00 E= 3.129633D+00
MO Center= 8.7D-01, -8.3D-02, -6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.400630 10 C s 97 4.139850 4 C s
368 -3.940851 14 C s 583 -3.721397 23 H s
603 3.639926 25 H s 284 -3.576437 11 C pz
339 3.350775 13 C s 281 -3.239579 11 C s
340 -2.882781 13 C px 68 -2.694589 3 C s
Vector 413 Occ=0.000000D+00 E= 3.135906D+00
MO Center= 8.5D-01, 3.5D-02, -2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.401063 4 C s 252 -2.809853 10 C s
194 -2.580993 8 C s 281 2.504282 11 C s
284 2.417353 11 C pz 165 2.237598 7 C s
583 2.206198 23 H s 368 2.111058 14 C s
397 2.109371 15 C s 223 -2.005011 9 O s
Vector 414 Occ=0.000000D+00 E= 3.169752D+00
MO Center= -1.4D-01, -7.1D-02, 1.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.108172 4 C s 199 -1.967464 8 C px
256 1.748661 10 C s 194 -1.718594 8 C s
101 -1.522503 4 C s 137 1.315642 6 C px
431 1.291853 16 C px 257 -1.195475 10 C px
170 -1.186035 7 C px 252 -1.175879 10 C s
Vector 415 Occ=0.000000D+00 E= 3.189791D+00
MO Center= 1.6D+00, 2.1D-01, -2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.782568 9 O s 39 -6.313173 2 C s
194 5.949364 8 C s 195 -3.713346 8 C px
97 -3.624758 4 C s 136 3.448998 6 C s
368 3.297538 14 C s 42 -2.814037 2 C pz
68 2.627123 3 C s 166 2.607412 7 C px
Vector 416 Occ=0.000000D+00 E= 3.218073D+00
MO Center= -1.8D-01, -2.0D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.200142 7 C pz 281 2.105007 11 C s
253 -1.899722 10 C px 427 1.841561 16 C px
573 -1.738691 22 H s 398 1.703843 15 C px
513 1.691618 19 O s 40 1.658487 2 C px
194 1.627397 8 C s 252 -1.567819 10 C s
Vector 417 Occ=0.000000D+00 E= 3.222267D+00
MO Center= 5.1D-01, -8.5D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.493702 9 O s 97 -3.775733 4 C s
136 3.216468 6 C s 68 2.790349 3 C s
281 -2.772730 11 C s 252 2.668549 10 C s
166 2.626383 7 C px 426 -2.458337 16 C s
398 -2.080954 15 C px 253 1.978863 10 C px
Vector 418 Occ=0.000000D+00 E= 3.241360D+00
MO Center= 3.1D-02, -1.4D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.346046 4 C s 136 -4.905203 6 C s
68 -4.331396 3 C s 194 -4.114871 8 C s
39 4.016573 2 C s 118 -3.474646 5 H s
42 2.547676 2 C pz 166 -2.418476 7 C px
139 2.016228 6 C pz 100 1.973754 4 C pz
Vector 419 Occ=0.000000D+00 E= 3.244851D+00
MO Center= 2.5D-01, -7.5D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.585486 4 C s 136 -3.490131 6 C s
68 -3.460138 3 C s 118 -3.236341 5 H s
194 -3.105586 8 C s 39 2.719217 2 C s
223 2.557838 9 O s 513 -2.412411 19 O s
426 2.048645 16 C s 42 2.018824 2 C pz
Vector 420 Occ=0.000000D+00 E= 3.252181D+00
MO Center= 3.6D-01, -1.9D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.952964 2 C s 136 -2.921882 6 C s
97 2.266507 4 C s 194 -2.247326 8 C s
165 1.835278 7 C s 68 -1.557567 3 C s
42 1.125124 2 C pz 53 -1.103431 2 C dxx
118 -1.104415 5 H s 69 -1.074211 3 C px
Vector 421 Occ=0.000000D+00 E= 3.260356D+00
MO Center= 1.0D-01, -3.3D-02, -4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.146244 9 O s 136 3.281981 6 C s
97 -3.188798 4 C s 166 2.503232 7 C px
168 -2.270595 7 C pz 137 1.769610 6 C px
281 -1.679935 11 C s 141 -1.647920 6 C px
104 -1.572473 4 C pz 170 1.528297 7 C px
Vector 422 Occ=0.000000D+00 E= 3.298932D+00
MO Center= 2.4D+00, 5.1D-01, 2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 6.619959 18 O s 252 5.916880 10 C s
339 -5.101016 13 C s 281 -4.814718 11 C s
398 -3.726836 15 C px 400 3.665527 15 C pz
368 3.612225 14 C s 223 3.534651 9 O s
426 -3.531573 16 C s 310 2.986937 12 C s
Vector 423 Occ=0.000000D+00 E= 3.321735D+00
MO Center= -2.8D-01, -3.4D-01, -5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.929739 1 O s 39 3.362066 2 C s
68 -3.018151 3 C s 513 2.966035 19 O s
397 2.248178 15 C s 413 1.875636 15 C dxz
268 1.858668 10 C dxz 42 1.763537 2 C pz
181 1.758725 7 C dxz 224 -1.676596 9 O px
Vector 424 Occ=0.000000D+00 E= 3.356794D+00
MO Center= -5.0D-02, 1.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.627376 9 O s 455 -4.128986 17 O s
484 -3.268427 18 O s 542 2.869084 20 O s
68 -2.591548 3 C s 339 2.474004 13 C s
97 2.347128 4 C s 546 -2.303960 20 O s
368 2.024556 14 C s 253 1.983544 10 C px
Vector 425 Occ=0.000000D+00 E= 3.362086D+00
MO Center= 2.0D-01, -1.3D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 9.044508 16 C s 252 6.575288 10 C s
194 6.009449 8 C s 10 -4.702985 1 O s
166 -4.586574 7 C px 429 -4.438595 16 C pz
398 4.411796 15 C px 455 4.039036 17 O s
223 -3.656073 9 O s 227 -2.775921 9 O s
Vector 426 Occ=0.000000D+00 E= 3.371572D+00
MO Center= 1.2D-01, 1.6D-01, 8.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.917584 8 C s 199 3.528485 8 C px
223 -3.099172 9 O s 256 -2.884223 10 C s
101 2.688486 4 C s 252 -2.649541 10 C s
310 -2.596391 12 C s 542 2.584661 20 O s
546 -2.487321 20 O s 281 2.392911 11 C s
Vector 427 Occ=0.000000D+00 E= 3.392863D+00
MO Center= 6.7D-01, 1.6D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.134099 11 C s 397 4.392265 15 C s
252 -4.235142 10 C s 513 -3.553495 19 O s
455 -3.462195 17 O s 339 3.163119 13 C s
426 -3.109431 16 C s 400 -3.038085 15 C pz
253 -2.647163 10 C px 223 -2.579792 9 O s
Vector 428 Occ=0.000000D+00 E= 3.398523D+00
MO Center= -8.3D-01, -4.1D-01, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.343536 1 O s 513 -5.962300 19 O s
165 4.560580 7 C s 97 4.288566 4 C s
168 -4.255868 7 C pz 252 3.814184 10 C s
197 -3.623026 8 C pz 68 -3.545398 3 C s
194 -2.881896 8 C s 139 2.808948 6 C pz
Vector 429 Occ=0.000000D+00 E= 3.407356D+00
MO Center= 1.6D+00, 2.3D-01, -2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 2.980839 18 O s 10 2.834082 1 O s
368 2.596922 14 C s 339 -2.184728 13 C s
68 -1.787359 3 C s 136 1.592897 6 C s
371 -1.508079 14 C pz 97 -1.388334 4 C s
314 1.340346 12 C s 426 1.320831 16 C s
Vector 430 Occ=0.000000D+00 E= 3.410909D+00
MO Center= 2.7D-01, -5.0D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.653018 7 C pz 10 2.562045 1 O s
141 2.385994 6 C px 104 2.263348 4 C pz
368 2.263475 14 C s 197 2.220691 8 C pz
165 -2.022043 7 C s 136 1.951792 6 C s
199 -1.919659 8 C px 139 -1.840263 6 C pz
Vector 431 Occ=0.000000D+00 E= 3.425877D+00
MO Center= 1.2D+00, 2.6D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 6.528450 18 O s 194 -4.816696 8 C s
368 4.089857 14 C s 223 -3.370234 9 O s
310 3.331386 12 C s 426 3.271754 16 C s
455 -3.170065 17 O s 168 -2.838344 7 C pz
488 -2.803995 18 O s 402 2.464435 15 C px
Vector 432 Occ=0.000000D+00 E= 3.432957D+00
MO Center= 5.4D-01, 8.7D-02, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 5.525614 17 O s 484 -5.016608 18 O s
10 4.222521 1 O s 199 -3.650831 8 C px
368 -3.408199 14 C s 194 -3.374330 8 C s
314 -3.385354 12 C s 398 3.048620 15 C px
256 2.984188 10 C s 513 2.964588 19 O s
Vector 433 Occ=0.000000D+00 E= 3.449371D+00
MO Center= 1.1D+00, 1.3D-02, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.388146 12 C s 397 -5.307042 15 C s
194 -3.927576 8 C s 484 3.792920 18 O s
223 -3.270026 9 O s 255 3.113361 10 C pz
168 -2.979415 7 C pz 400 2.990599 15 C pz
314 -2.900972 12 C s 197 -2.676717 8 C pz
Vector 434 Occ=0.000000D+00 E= 3.458024D+00
MO Center= 1.3D+00, 1.4D-01, -3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.874105 4 C s 455 3.273090 17 O s
199 -2.803882 8 C px 397 -2.470508 15 C s
136 -2.321735 6 C s 314 -2.305643 12 C s
256 2.064058 10 C s 542 -1.867504 20 O s
429 -1.694403 16 C pz 10 1.650529 1 O s
Vector 435 Occ=0.000000D+00 E= 3.458892D+00
MO Center= 3.6D-01, -8.3D-03, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.938192 7 C s 397 4.742690 15 C s
97 -3.997913 4 C s 484 -3.923038 18 O s
197 -3.338321 8 C pz 223 -2.806075 9 O s
310 -2.652224 12 C s 168 -2.444944 7 C pz
371 2.364222 14 C pz 136 2.287084 6 C s
Vector 436 Occ=0.000000D+00 E= 3.474898D+00
MO Center= 1.7D+00, 2.8D-01, -1.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 3.344020 12 C px 343 -3.203455 13 C s
256 3.002492 10 C s 223 2.857245 9 O s
484 -2.773247 18 O s 285 2.702442 11 C s
314 -2.521776 12 C s 281 -2.491988 11 C s
165 2.239946 7 C s 286 2.122129 11 C px
Vector 437 Occ=0.000000D+00 E= 3.480723D+00
MO Center= -5.9D-02, -1.7D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.695098 4 C s 10 4.534804 1 O s
194 -3.900261 8 C s 136 -3.060461 6 C s
71 -2.969252 3 C pz 68 -2.841425 3 C s
455 2.709128 17 O s 39 2.398863 2 C s
199 -2.381946 8 C px 42 2.364609 2 C pz
Vector 438 Occ=0.000000D+00 E= 3.489965D+00
MO Center= 1.0D+00, 1.5D-01, 2.5D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 6.070609 15 C s 223 -4.984273 9 O s
455 -4.440454 17 O s 255 -3.085795 10 C pz
165 2.816994 7 C s 194 -2.650789 8 C s
168 -2.597181 7 C pz 136 -2.222966 6 C s
195 2.229541 8 C px 513 -2.157878 19 O s
Vector 439 Occ=0.000000D+00 E= 3.506882D+00
MO Center= 5.8D-01, -4.5D-02, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.739309 15 C s 310 -4.383449 12 C s
223 -4.351844 9 O s 368 3.261466 14 C s
255 -2.538553 10 C pz 284 2.051680 11 C pz
426 -1.954530 16 C s 97 1.821952 4 C s
583 1.697989 23 H s 288 1.468860 11 C pz
Vector 440 Occ=0.000000D+00 E= 3.518101D+00
MO Center= -3.5D-01, -2.8D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.815563 8 C s 310 3.296970 12 C s
165 2.719117 7 C s 397 -2.656715 15 C s
368 2.618484 14 C s 40 -2.314363 2 C px
542 2.263082 20 O s 339 -2.140158 13 C s
181 -1.951841 7 C dxz 398 -1.946005 15 C px
Vector 441 Occ=0.000000D+00 E= 3.530632D+00
MO Center= 2.8D+00, 4.8D-01, -4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.480020 10 C s 284 -3.447590 11 C pz
97 3.370657 4 C s 368 -3.068725 14 C s
583 -2.801769 23 H s 340 -2.754143 13 C px
371 2.596374 14 C pz 344 -2.561744 13 C px
603 2.469769 25 H s 604 2.186172 25 H s
Vector 442 Occ=0.000000D+00 E= 3.536663D+00
MO Center= -2.2D-01, -1.6D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.289609 2 C s 223 -5.226882 9 O s
194 -4.962472 8 C s 252 -4.300900 10 C s
165 4.111592 7 C s 195 4.012024 8 C px
42 3.737710 2 C pz 542 3.692190 20 O s
455 -3.637926 17 O s 10 3.322296 1 O s
Vector 443 Occ=0.000000D+00 E= 3.541369D+00
MO Center= -2.3D-01, 1.4D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.459445 4 C s 426 6.288893 16 C s
136 -5.725649 6 C s 339 4.751639 13 C s
252 -4.585663 10 C s 166 -4.440926 7 C px
542 -4.268687 20 O s 368 -3.996789 14 C s
68 -3.912559 3 C s 398 3.680502 15 C px
Vector 444 Occ=0.000000D+00 E= 3.554523D+00
MO Center= 2.0D-01, -2.8D-01, -8.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.030960 9 O s 252 5.765011 10 C s
310 4.780572 12 C s 97 -4.653231 4 C s
339 -4.519078 13 C s 68 4.343536 3 C s
281 -4.135320 11 C s 368 3.858829 14 C s
10 -3.745745 1 O s 39 -3.103134 2 C s
Vector 445 Occ=0.000000D+00 E= 3.562438D+00
MO Center= -2.6D-01, -3.1D-02, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.666601 2 C s 455 3.383430 17 O s
223 -3.181897 9 O s 166 -2.872877 7 C px
429 -2.687302 16 C pz 368 -2.622228 14 C s
10 2.516019 1 O s 310 -2.461585 12 C s
546 -2.248765 20 O s 513 -2.153324 19 O s
Vector 446 Occ=0.000000D+00 E= 3.576027D+00
MO Center= 1.5D+00, 2.6D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 5.956279 13 C s 455 5.410162 17 O s
194 4.164917 8 C s 343 -3.722066 13 C s
429 -3.504986 16 C pz 166 -3.201604 7 C px
252 -3.135637 10 C s 257 3.006522 10 C px
513 -2.976915 19 O s 285 2.803209 11 C s
Vector 447 Occ=0.000000D+00 E= 3.578323D+00
MO Center= 1.1D-01, -1.0D-01, -2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.154585 13 C s 368 -2.971506 14 C s
455 2.925202 17 O s 252 -2.301162 10 C s
429 -2.167723 16 C pz 118 -2.048799 5 H s
40 1.976442 2 C px 68 1.961446 3 C s
398 1.907721 15 C px 168 1.760757 7 C pz
Vector 448 Occ=0.000000D+00 E= 3.580053D+00
MO Center= -5.6D-02, -1.2D-02, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.637108 16 C s 166 -5.943666 7 C px
455 5.816874 17 O s 429 -5.528656 16 C pz
398 5.490777 15 C px 368 -4.978857 14 C s
68 4.748627 3 C s 371 4.115852 14 C pz
484 -3.497120 18 O s 542 3.503998 20 O s
Vector 449 Occ=0.000000D+00 E= 3.584275D+00
MO Center= -6.7D-01, -4.1D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -4.598639 13 C s 310 4.555331 12 C s
68 3.415248 3 C s 368 3.165701 14 C s
455 -3.175524 17 O s 194 -2.931042 8 C s
72 -2.869467 3 C s 426 2.833140 16 C s
141 -2.706164 6 C px 314 -2.675043 12 C s
Vector 450 Occ=0.000000D+00 E= 3.616042D+00
MO Center= 1.9D-01, 4.9D-02, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.779288 10 C s 97 3.680848 4 C s
136 -3.643309 6 C s 400 -3.271456 15 C pz
281 2.621392 11 C s 223 -2.566776 9 O s
255 -2.428608 10 C pz 397 2.377092 15 C s
68 -2.356277 3 C s 310 -2.166140 12 C s
Vector 451 Occ=0.000000D+00 E= 3.620552D+00
MO Center= 4.5D-01, 3.6D-02, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.272190 10 C s 400 5.530507 15 C pz
426 -4.248595 16 C s 223 3.787977 9 O s
398 -3.469232 15 C px 371 -3.150799 14 C pz
255 2.934629 10 C pz 165 2.592791 7 C s
397 -2.229449 15 C s 68 -2.193837 3 C s
Vector 452 Occ=0.000000D+00 E= 3.628949D+00
MO Center= -6.9D-01, -3.1D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.739192 3 C s 397 -2.678620 15 C s
339 -2.303353 13 C s 97 -2.283990 4 C s
513 -1.863746 19 O s 542 -1.848472 20 O s
310 1.791142 12 C s 39 -1.773304 2 C s
42 -1.629036 2 C pz 255 1.582142 10 C pz
Vector 453 Occ=0.000000D+00 E= 3.638211D+00
MO Center= -6.4D-01, -1.7D-01, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.087317 11 C s 397 3.928259 15 C s
542 3.356115 20 O s 310 -2.969905 12 C s
252 -2.882854 10 C s 400 -2.585829 15 C pz
398 2.550532 15 C px 253 -2.344401 10 C px
371 2.236942 14 C pz 339 2.151637 13 C s
Vector 454 Occ=0.000000D+00 E= 3.653687D+00
MO Center= -2.4D-02, -1.9D-01, -4.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.980243 10 C s 281 -6.300130 11 C s
165 -5.136881 7 C s 397 -4.841870 15 C s
194 4.762872 8 C s 310 4.655870 12 C s
400 3.609125 15 C pz 429 -3.336683 16 C pz
339 -3.205262 13 C s 168 2.781422 7 C pz
Vector 455 Occ=0.000000D+00 E= 3.667056D+00
MO Center= 9.9D-01, 4.3D-02, -4.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.130549 12 C s 281 2.911561 11 C s
429 -2.688077 16 C pz 252 2.646267 10 C s
223 -2.613565 9 O s 513 -2.478754 19 O s
398 2.414718 15 C px 455 2.384778 17 O s
368 -2.350417 14 C s 253 -2.143532 10 C px
Vector 456 Occ=0.000000D+00 E= 3.677364D+00
MO Center= 9.9D-01, 1.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 10.008550 12 C s 281 -8.511552 11 C s
339 -7.491075 13 C s 252 6.762371 10 C s
311 -5.040092 12 C px 284 -4.270640 11 C pz
368 4.185622 14 C s 397 -4.178665 15 C s
136 3.812235 6 C s 194 -3.606538 8 C s
Vector 457 Occ=0.000000D+00 E= 3.684852D+00
MO Center= 1.1D+00, 1.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.544721 12 C s 339 -3.041150 13 C s
194 -2.970271 8 C s 426 2.458388 16 C s
281 -2.398859 11 C s 368 2.367862 14 C s
168 -2.338357 7 C pz 39 2.259599 2 C s
314 2.098950 12 C s 413 1.932092 15 C dxz
Vector 458 Occ=0.000000D+00 E= 3.689619D+00
MO Center= 2.2D+00, 3.8D-01, -2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 7.726505 12 C s 339 -5.910860 13 C s
281 -5.814195 11 C s 368 4.834728 14 C s
194 -4.625873 8 C s 311 -3.257649 12 C px
314 3.168326 12 C s 165 3.148821 7 C s
168 -3.068838 7 C pz 284 -2.968741 11 C pz
Vector 459 Occ=0.000000D+00 E= 3.705537D+00
MO Center= 1.8D-01, -4.4D-02, -3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.637175 10 C s 368 -5.180452 14 C s
168 -4.969029 7 C pz 400 4.893404 15 C pz
513 -4.140146 19 O s 426 4.079956 16 C s
429 -3.218803 16 C pz 398 3.147295 15 C px
427 -3.105496 16 C px 139 2.878929 6 C pz
Vector 460 Occ=0.000000D+00 E= 3.710818D+00
MO Center= -9.5D-01, -3.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.505101 4 C s 165 3.247982 7 C s
68 -3.164006 3 C s 139 2.974275 6 C pz
194 -2.845003 8 C s 136 -2.733870 6 C s
98 2.371956 4 C px 168 -2.337324 7 C pz
39 2.049086 2 C s 368 -1.893793 14 C s
Vector 461 Occ=0.000000D+00 E= 3.719727D+00
MO Center= 8.1D-01, 5.2D-02, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -6.584070 16 C s 397 6.217939 15 C s
165 5.480763 7 C s 429 5.425330 16 C pz
252 -5.044806 10 C s 398 -4.804586 15 C px
339 4.535504 13 C s 310 -4.248143 12 C s
455 -4.062529 17 O s 166 2.783956 7 C px
Vector 462 Occ=0.000000D+00 E= 3.736506D+00
MO Center= 2.2D-01, -7.5D-02, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.169193 10 C s 194 5.316460 8 C s
166 5.289111 7 C px 136 4.542237 6 C s
368 -4.282654 14 C s 426 -3.473888 16 C s
165 -3.376901 7 C s 97 -3.346765 4 C s
513 3.114307 19 O s 339 3.088424 13 C s
Vector 463 Occ=0.000000D+00 E= 3.740828D+00
MO Center= 8.7D-01, 7.3D-02, -1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.041716 7 C s 455 -2.442587 17 O s
97 2.210589 4 C s 429 2.109698 16 C pz
168 -1.881104 7 C pz 194 -1.882347 8 C s
398 -1.711042 15 C px 397 1.559185 15 C s
197 -1.483123 8 C pz 426 -1.432884 16 C s
Vector 464 Occ=0.000000D+00 E= 3.743133D+00
MO Center= -2.1D-01, -1.5D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.290296 8 C s 310 4.878555 12 C s
136 -4.562328 6 C s 281 -4.073993 11 C s
397 -3.968789 15 C s 368 3.837082 14 C s
168 3.632079 7 C pz 252 3.398232 10 C s
339 -3.346708 13 C s 427 3.040805 16 C px
Vector 465 Occ=0.000000D+00 E= 3.756006D+00
MO Center= 1.5D-01, 3.6D-02, 3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.118294 7 C s 136 -3.477459 6 C s
137 -3.222661 6 C px 368 3.197491 14 C s
39 -2.928010 2 C s 398 -2.869035 15 C px
166 -2.355719 7 C px 513 -1.973771 19 O s
69 1.936356 3 C px 426 -1.905439 16 C s
Vector 466 Occ=0.000000D+00 E= 3.764334D+00
MO Center= -4.4D-01, -2.6D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.000561 7 C s 168 -5.352036 7 C pz
197 -5.285248 8 C pz 194 -4.006121 8 C s
223 -3.883842 9 O s 195 3.667644 8 C px
136 -3.137759 6 C s 314 3.107541 12 C s
310 -2.987292 12 C s 139 2.885071 6 C pz
Vector 467 Occ=0.000000D+00 E= 3.787647D+00
MO Center= -1.2D-01, -1.9D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -6.208357 15 C px 39 5.780292 2 C s
368 5.699747 14 C s 426 -5.304724 16 C s
429 4.603424 16 C pz 455 -4.618236 17 O s
397 3.988024 15 C s 371 -3.760632 14 C pz
255 -3.536446 10 C pz 281 -3.438794 11 C s
Vector 468 Occ=0.000000D+00 E= 3.794293D+00
MO Center= 5.9D-01, 4.5D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.365089 7 C s 39 7.060718 2 C s
194 -6.390915 8 C s 281 5.472206 11 C s
68 -5.272333 3 C s 195 5.143564 8 C px
223 -4.915443 9 O s 168 -4.337186 7 C pz
252 -4.195959 10 C s 42 4.135754 2 C pz
Vector 469 Occ=0.000000D+00 E= 3.807787D+00
MO Center= -1.5D+00, -6.3D-01, -6.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.410270 11 C s 310 -4.800132 12 C s
368 -4.751316 14 C s 397 4.262966 15 C s
39 -4.009272 2 C s 339 3.988784 13 C s
194 -3.589754 8 C s 68 3.459636 3 C s
398 3.386979 15 C px 253 -3.227791 10 C px
Vector 470 Occ=0.000000D+00 E= 3.813370D+00
MO Center= -7.9D-01, -4.0D-01, -4.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.689160 2 C s 166 -3.507190 7 C px
195 3.263650 8 C px 197 3.212315 8 C pz
252 -3.122013 10 C s 339 2.998399 13 C s
397 2.961367 15 C s 168 2.794601 7 C pz
136 -2.414726 6 C s 310 -2.334469 12 C s
Vector 471 Occ=0.000000D+00 E= 3.829552D+00
MO Center= 3.2D-01, -1.3D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.808538 8 C s 39 -5.653361 2 C s
397 -5.331207 15 C s 368 5.036557 14 C s
168 4.050614 7 C pz 97 -3.721810 4 C s
223 3.739090 9 O s 136 -3.664144 6 C s
426 -3.071294 16 C s 195 -2.906735 8 C px
Vector 472 Occ=0.000000D+00 E= 3.847199D+00
MO Center= -1.4D-02, 6.0D-02, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.599116 7 C s 368 3.064593 14 C s
118 -2.381332 5 H s 426 -2.271207 16 C s
97 -2.113519 4 C s 252 1.835005 10 C s
371 -1.687218 14 C pz 546 1.688664 20 O s
339 -1.673928 13 C s 398 -1.670149 15 C px
Vector 473 Occ=0.000000D+00 E= 3.849803D+00
MO Center= -1.3D-02, -5.5D-02, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 4.714642 15 C s 426 -3.370503 16 C s
398 -2.895338 15 C px 223 2.635094 9 O s
339 2.543984 13 C s 252 -2.400293 10 C s
429 2.277250 16 C pz 455 -2.257682 17 O s
368 -2.169405 14 C s 340 -1.925149 13 C px
Vector 474 Occ=0.000000D+00 E= 3.857082D+00
MO Center= 7.3D-01, 1.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.872811 11 C s 194 -4.066673 8 C s
310 -3.406467 12 C s 165 3.327150 7 C s
314 -3.057064 12 C s 256 2.946671 10 C s
223 2.493852 9 O s 72 -2.470837 3 C s
339 2.450222 13 C s 255 2.278126 10 C pz
Vector 475 Occ=0.000000D+00 E= 3.869120D+00
MO Center= -5.6D-01, -4.8D-02, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.136639 11 C s 398 2.901096 15 C px
368 -2.862539 14 C s 426 2.430476 16 C s
253 -2.151950 10 C px 194 -2.057416 8 C s
310 -2.058855 12 C s 255 2.001338 10 C pz
195 -1.786723 8 C px 197 -1.750722 8 C pz
Vector 476 Occ=0.000000D+00 E= 3.874718D+00
MO Center= 1.8D-01, -5.0D-02, 2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.090005 8 C s 39 4.666356 2 C s
136 -3.669996 6 C s 397 3.574051 15 C s
165 2.837584 7 C s 139 2.642100 6 C pz
42 2.527337 2 C pz 195 2.396803 8 C px
255 -2.202370 10 C pz 97 2.082941 4 C s
Vector 477 Occ=0.000000D+00 E= 3.889007D+00
MO Center= 1.9D-01, 1.2D-01, 4.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 16.175962 16 C s 398 11.620075 15 C px
166 -10.350274 7 C px 429 -9.997940 16 C pz
136 -8.842196 6 C s 455 7.133874 17 O s
368 -6.999101 14 C s 223 -5.371277 9 O s
371 5.086655 14 C pz 397 -5.081410 15 C s
Vector 478 Occ=0.000000D+00 E= 3.896623D+00
MO Center= -6.2D-01, -2.4D-01, 6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.887989 2 C s 68 -1.916546 3 C s
42 1.844442 2 C pz 314 -1.782340 12 C s
10 1.683775 1 O s 69 -1.682459 3 C px
426 -1.600820 16 C s 194 -1.592730 8 C s
256 1.454057 10 C s 398 -1.460411 15 C px
Vector 479 Occ=0.000000D+00 E= 3.912273D+00
MO Center= 4.1D-01, 8.8D-02, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 10.219409 15 C s 252 -7.603063 10 C s
281 5.437911 11 C s 426 -5.429398 16 C s
165 4.866888 7 C s 310 -4.783486 12 C s
339 4.768391 13 C s 368 -4.658042 14 C s
340 -3.388749 13 C px 513 -3.292649 19 O s
Vector 480 Occ=0.000000D+00 E= 3.916707D+00
MO Center= -4.0D-01, -1.1D-01, -4.3D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 7.146094 16 C s 398 6.011261 15 C px
368 -5.641338 14 C s 165 -4.012714 7 C s
310 -3.747126 12 C s 371 3.679581 14 C pz
429 -3.680782 16 C pz 281 3.637322 11 C s
339 3.006222 13 C s 455 2.707810 17 O s
Vector 481 Occ=0.000000D+00 E= 3.928064D+00
MO Center= 1.2D+00, 1.5D-01, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.374764 8 C s 593 3.767516 24 H s
165 -3.684422 7 C s 223 3.687753 9 O s
281 -3.488943 11 C s 583 -3.386826 23 H s
324 -3.273644 12 C dxx 300 3.040912 11 C dzz
603 -2.880267 25 H s 339 -2.790253 13 C s
Vector 482 Occ=0.000000D+00 E= 3.941166D+00
MO Center= 1.8D-01, -1.1D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.272265 11 C s 166 5.805806 7 C px
252 -4.523105 10 C s 339 4.505033 13 C s
368 -4.282275 14 C s 310 -4.219543 12 C s
397 4.182973 15 C s 314 -3.747673 12 C s
136 3.728133 6 C s 253 -3.285050 10 C px
Vector 483 Occ=0.000000D+00 E= 3.952841D+00
MO Center= 1.5D+00, 3.9D-01, 6.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -3.829168 7 C px 195 3.719299 8 C px
39 3.611359 2 C s 136 -3.082694 6 C s
168 -2.820961 7 C pz 194 -2.824987 8 C s
427 -2.634287 16 C px 252 2.559103 10 C s
426 2.185761 16 C s 42 1.876331 2 C pz
Vector 484 Occ=0.000000D+00 E= 3.971164D+00
MO Center= -5.1D-02, -3.2D-01, -8.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 6.775911 15 C s 426 6.563754 16 C s
368 -6.175196 14 C s 339 6.108940 13 C s
166 -6.064193 7 C px 310 -4.646886 12 C s
326 4.083634 12 C dxz 227 -3.805324 9 O s
136 -3.724202 6 C s 281 3.619869 11 C s
Vector 485 Occ=0.000000D+00 E= 3.980367D+00
MO Center= -1.1D+00, -1.7D-01, 4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.535115 15 C s 339 3.912293 13 C s
368 -3.865513 14 C s 281 3.627557 11 C s
136 2.800497 6 C s 310 -2.791671 12 C s
166 2.690578 7 C px 326 2.313528 12 C dxz
252 -2.290893 10 C s 195 -2.217817 8 C px
Vector 486 Occ=0.000000D+00 E= 3.991954D+00
MO Center= -8.2D-01, -5.1D-01, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.828182 7 C px 397 4.847494 15 C s
39 4.082899 2 C s 68 -3.814975 3 C s
227 -3.327768 9 O s 136 2.977131 6 C s
199 2.929545 8 C px 255 -2.815825 10 C pz
400 -2.787018 15 C pz 326 2.608344 12 C dxz
Vector 487 Occ=0.000000D+00 E= 4.003826D+00
MO Center= -1.4D+00, -4.4D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 10.751203 14 C s 281 -9.716742 11 C s
339 -9.018896 13 C s 397 -7.894114 15 C s
310 7.853676 12 C s 398 -5.364971 15 C px
253 5.136487 10 C px 194 4.653388 8 C s
252 4.404659 10 C s 314 4.281430 12 C s
Vector 488 Occ=0.000000D+00 E= 4.021532D+00
MO Center= -7.2D-01, 1.2D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.437216 8 C s 166 6.022506 7 C px
426 -4.996233 16 C s 39 -4.522500 2 C s
427 4.232712 16 C px 168 4.003348 7 C pz
195 -3.702094 8 C px 136 3.490017 6 C s
368 3.467545 14 C s 339 -3.204787 13 C s
Vector 489 Occ=0.000000D+00 E= 4.046193D+00
MO Center= -2.2D+00, 2.6D-02, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.497864 6 C s 252 4.762523 10 C s
368 4.728025 14 C s 426 -4.273439 16 C s
165 -3.797445 7 C s 398 -3.681444 15 C px
281 -3.125497 11 C s 339 -2.905020 13 C s
397 -2.776661 15 C s 223 2.698123 9 O s
Vector 490 Occ=0.000000D+00 E= 4.050846D+00
MO Center= 2.6D+00, 4.3D-01, -6.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 12.735757 10 C s 397 -11.889075 15 C s
368 8.792960 14 C s 281 -7.096478 11 C s
339 -6.806460 13 C s 310 5.877561 12 C s
398 -5.063761 15 C px 400 4.436519 15 C pz
371 -4.299105 14 C pz 255 4.016524 10 C pz
Vector 491 Occ=0.000000D+00 E= 4.053413D+00
MO Center= 1.9D+00, 4.6D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 12.657406 10 C s 397 -12.137338 15 C s
368 8.912694 14 C s 281 -7.533492 11 C s
339 -6.985842 13 C s 310 6.294834 12 C s
398 -5.252276 15 C px 400 4.450146 15 C pz
194 -4.410449 8 C s 371 -4.421856 14 C pz
Vector 492 Occ=0.000000D+00 E= 4.074908D+00
MO Center= -1.4D+00, 2.0D-02, 6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 4.665918 16 C s 252 3.006504 10 C s
197 -2.607776 8 C pz 227 -2.541663 9 O s
397 -2.442979 15 C s 165 -2.430630 7 C s
223 -2.304501 9 O s 136 2.046046 6 C s
168 -2.035706 7 C pz 194 1.975179 8 C s
Vector 493 Occ=0.000000D+00 E= 4.091150D+00
MO Center= 3.9D+00, 7.3D-01, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 2.544891 16 C s 397 -0.993079 15 C s
223 -0.979717 9 O s 197 -0.894959 8 C pz
165 -0.855346 7 C s 168 -0.858586 7 C pz
252 0.829226 10 C s 227 -0.802641 9 O s
607 -0.802510 25 H py 194 0.775065 8 C s
Vector 494 Occ=0.000000D+00 E= 4.097833D+00
MO Center= -6.8D-01, -1.7D-01, 1.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.577554 16 C s 223 -4.333226 9 O s
400 -3.686398 15 C pz 255 -3.623639 10 C pz
165 -3.355563 7 C s 194 3.204830 8 C s
398 3.199904 15 C px 137 3.086203 6 C px
152 -3.083362 6 C dxz 368 -2.966408 14 C s
Vector 495 Occ=0.000000D+00 E= 4.104394D+00
MO Center= -8.6D-01, -2.5D-01, -9.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.946616 14 C s 281 -6.798023 11 C s
252 6.578576 10 C s 310 6.562626 12 C s
426 -6.211694 16 C s 397 -5.880347 15 C s
398 -5.881751 15 C px 194 -5.832088 8 C s
339 -5.852251 13 C s 165 4.188638 7 C s
Vector 496 Occ=0.000000D+00 E= 4.119938D+00
MO Center= 3.0D+00, 6.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -3.776739 16 C s 165 3.707303 7 C s
400 -3.541468 15 C pz 429 3.250840 16 C pz
252 -3.138471 10 C s 199 2.708430 8 C px
255 -2.592510 10 C pz 398 -2.554693 15 C px
397 2.537484 15 C s 346 2.436158 13 C pz
Vector 497 Occ=0.000000D+00 E= 4.123403D+00
MO Center= 3.3D+00, 4.1D-01, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 2.994975 16 C s 398 2.350236 15 C px
368 -2.273147 14 C s 429 -2.216992 16 C pz
165 -1.749470 7 C s 281 1.587418 11 C s
166 -1.545194 7 C px 484 -1.432916 18 O s
253 -1.313554 10 C px 400 1.314568 15 C pz
Vector 498 Occ=0.000000D+00 E= 4.130364D+00
MO Center= -5.7D-01, -1.6D-01, -2.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.021323 10 C s 194 4.991988 8 C s
281 -4.061004 11 C s 166 -4.000652 7 C px
368 3.899736 14 C s 310 3.788902 12 C s
227 -3.471906 9 O s 397 -3.382027 15 C s
223 -3.321282 9 O s 339 -3.232908 13 C s
Vector 499 Occ=0.000000D+00 E= 4.149539D+00
MO Center= -1.2D+00, -2.5D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.106332 7 C s 397 4.119159 15 C s
136 -4.062658 6 C s 400 -3.704527 15 C pz
194 -3.637074 8 C s 255 -3.576352 10 C pz
252 -3.223743 10 C s 427 2.749937 16 C px
97 2.672412 4 C s 426 -2.492673 16 C s
Vector 500 Occ=0.000000D+00 E= 4.163077D+00
MO Center= 2.0D-01, -1.5D-02, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.682849 12 C s 397 -3.933746 15 C s
339 -3.122401 13 C s 593 3.135166 24 H s
306 -2.898652 12 C s 197 -2.693568 8 C pz
223 -2.699234 9 O s 252 2.704472 10 C s
168 -2.564426 7 C pz 368 2.477305 14 C s
Vector 501 Occ=0.000000D+00 E= 4.189354D+00
MO Center= -1.1D+00, -1.5D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.512520 12 C s 252 5.238485 10 C s
368 4.634582 14 C s 339 -4.527696 13 C s
397 -4.179306 15 C s 281 -3.819384 11 C s
97 -2.610258 4 C s 593 2.622396 24 H s
306 -2.605371 12 C s 335 2.611138 13 C s
Vector 502 Occ=0.000000D+00 E= 4.194483D+00
MO Center= 1.1D+00, 1.2D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 3.121867 16 C s 166 -2.630539 7 C px
184 -2.643680 7 C dzz 593 2.616834 24 H s
306 -2.164614 12 C s 190 2.112495 8 C s
324 -2.076440 12 C dxx 339 2.080732 13 C s
197 2.030239 8 C pz 152 1.895674 6 C dxz
Vector 503 Occ=0.000000D+00 E= 4.197648D+00
MO Center= -1.2D+00, -6.9D-01, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.775946 7 C s 397 6.610519 15 C s
197 -3.823253 8 C pz 223 -3.778403 9 O s
168 -2.976062 7 C pz 400 -2.881734 15 C pz
368 -2.697485 14 C s 194 -2.496074 8 C s
255 -2.423363 10 C pz 426 -2.421832 16 C s
Vector 504 Occ=0.000000D+00 E= 4.216728D+00
MO Center= -1.4D+00, -4.6D-01, -4.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.264938 2 C s 368 -5.854219 14 C s
165 -4.795044 7 C s 97 4.417966 4 C s
197 3.957200 8 C pz 194 -3.903626 8 C s
398 3.773233 15 C px 40 3.727224 2 C px
310 -3.124715 12 C s 213 3.044747 8 C dzz
Vector 505 Occ=0.000000D+00 E= 4.217613D+00
MO Center= 2.3D-01, -1.5D-01, -4.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 10.048081 15 C s 165 4.882136 7 C s
252 -3.768680 10 C s 281 3.786057 11 C s
314 -3.646464 12 C s 256 3.399443 10 C s
368 -3.389237 14 C s 168 -3.318017 7 C pz
583 3.272133 23 H s 300 -3.117360 11 C dzz
Vector 506 Occ=0.000000D+00 E= 4.260056D+00
MO Center= 2.0D+00, 3.8D-01, -3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.243274 11 C s 310 -4.033287 12 C s
583 3.764873 23 H s 355 3.586198 13 C dxz
277 -3.433873 11 C s 199 3.392960 8 C px
603 -3.202453 25 H s 300 -3.081667 11 C dzz
343 -2.480874 13 C s 295 -2.312942 11 C dxx
Vector 507 Occ=0.000000D+00 E= 4.271146D+00
MO Center= 1.1D+00, 5.6D-02, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 10.333609 12 C s 281 -8.205744 11 C s
339 -8.134434 13 C s 397 -8.059059 15 C s
252 6.486501 10 C s 368 5.147973 14 C s
603 -4.162302 25 H s 335 4.083363 13 C s
353 3.803908 13 C dxx 306 -3.587219 12 C s
Vector 508 Occ=0.000000D+00 E= 4.273732D+00
MO Center= -4.7D-03, -1.8D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.754580 8 C s 165 -4.142478 7 C s
195 -4.078548 8 C px 223 3.986266 9 O s
39 -3.861356 2 C s 136 3.755089 6 C s
166 2.986092 7 C px 426 -2.994377 16 C s
339 -2.865312 13 C s 168 2.511043 7 C pz
Vector 509 Occ=0.000000D+00 E= 4.300375D+00
MO Center= -1.7D-02, -1.1D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.595423 13 C s 165 6.328654 7 C s
310 -6.181323 12 C s 368 -5.180099 14 C s
179 -3.431163 7 C dxx 281 3.322531 11 C s
161 -3.288349 7 C s 68 -3.044345 3 C s
197 -2.913621 8 C pz 573 -2.797286 22 H s
Vector 510 Occ=0.000000D+00 E= 4.316573D+00
MO Center= -1.8D+00, -3.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.384949 7 C s 136 -7.605999 6 C s
39 7.234465 2 C s 310 5.432145 12 C s
339 -5.434340 13 C s 281 -5.052793 11 C s
194 -4.769706 8 C s 426 -3.891943 16 C s
68 -3.858533 3 C s 368 3.156273 14 C s
Vector 511 Occ=0.000000D+00 E= 4.331265D+00
MO Center= -2.0D+00, -4.5D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -4.372344 8 C s 136 4.251917 6 C s
310 3.436297 12 C s 39 2.777623 2 C s
281 -2.732048 11 C s 397 2.335312 15 C s
339 -2.139349 13 C s 427 -2.037178 16 C px
168 -2.008547 7 C pz 277 1.813063 11 C s
Vector 512 Occ=0.000000D+00 E= 4.342591D+00
MO Center= -2.4D-01, 6.9D-02, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.843766 6 C s 97 -4.242449 4 C s
181 -3.208824 7 C dxz 411 2.979927 15 C dxx
166 2.949731 7 C px 397 2.962796 15 C s
371 2.863396 14 C pz 168 -2.803294 7 C pz
210 -2.708292 8 C dxz 165 -2.676699 7 C s
Vector 513 Occ=0.000000D+00 E= 4.363634D+00
MO Center= 6.2D-01, 1.7D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.131253 7 C s 194 -5.741384 8 C s
368 5.222646 14 C s 39 3.205404 2 C s
339 -2.894230 13 C s 300 2.665625 11 C dzz
583 -2.675430 23 H s 326 2.535539 12 C dxz
268 -2.460339 10 C dxz 199 -2.386649 8 C px
Vector 514 Occ=0.000000D+00 E= 4.384421D+00
MO Center= -5.3D-01, -7.0D-01, -1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.262545 8 C s 165 -3.417149 7 C s
39 -3.189629 2 C s 310 2.759467 12 C s
168 2.688579 7 C pz 139 -2.561185 6 C pz
68 2.482295 3 C s 10 -2.259944 1 O s
42 -2.150032 2 C pz 513 2.107445 19 O s
Vector 515 Occ=0.000000D+00 E= 4.393358D+00
MO Center= 3.2D-01, -3.3D-02, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.817072 4 C s 339 4.419409 13 C s
136 -4.037008 6 C s 314 -3.239170 12 C s
71 -2.750637 3 C pz 313 -2.625586 12 C pz
199 -2.540390 8 C px 371 2.477612 14 C pz
197 2.412154 8 C pz 256 2.298175 10 C s
Vector 516 Occ=0.000000D+00 E= 4.401481D+00
MO Center= -3.2D-01, 3.4D-03, -9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.125847 2 C s 68 -6.750041 3 C s
252 4.576566 10 C s 310 3.173561 12 C s
440 -3.018799 16 C dxx 136 -2.970151 6 C s
368 -2.902877 14 C s 184 2.803307 7 C dzz
194 -2.649816 8 C s 342 2.614579 13 C pz
Vector 517 Occ=0.000000D+00 E= 4.410253D+00
MO Center= -1.4D+00, 2.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.538151 12 C s 72 3.344615 3 C s
97 3.175695 4 C s 256 -2.726745 10 C s
71 -2.535465 3 C pz 68 -2.501233 3 C s
194 -2.385714 8 C s 339 -2.255236 13 C s
199 2.197629 8 C px 42 2.157007 2 C pz
Vector 518 Occ=0.000000D+00 E= 4.425716D+00
MO Center= -1.7D-01, -8.1D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.150205 8 C s 39 -7.338770 2 C s
68 4.608753 3 C s 136 -4.612782 6 C s
252 4.299451 10 C s 165 3.584609 7 C s
281 -3.411776 11 C s 310 3.350921 12 C s
137 -3.150249 6 C px 168 2.883316 7 C pz
Vector 519 Occ=0.000000D+00 E= 4.430283D+00
MO Center= 3.1D-02, -4.1D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.439546 8 C s 197 5.018384 8 C pz
282 4.715006 11 C px 168 4.628258 7 C pz
255 -4.622676 10 C pz 40 4.282859 2 C px
253 3.726594 10 C px 400 -3.445727 15 C pz
281 -3.261254 11 C s 313 3.198471 12 C pz
Vector 520 Occ=0.000000D+00 E= 4.437007D+00
MO Center= 3.2D-01, 9.6D-02, 5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.299905 2 C s 368 5.554647 14 C s
194 -5.391611 8 C s 68 -4.491682 3 C s
252 -4.363806 10 C s 413 4.014281 15 C dxz
165 3.466884 7 C s 282 -2.792489 11 C px
342 -2.802310 13 C pz 513 -2.759399 19 O s
Vector 521 Occ=0.000000D+00 E= 4.447116D+00
MO Center= 9.2D-02, 4.6D-02, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 5.623298 16 C s 252 -5.355000 10 C s
97 5.064016 4 C s 194 -4.826220 8 C s
314 4.088455 12 C s 397 -4.003995 15 C s
255 3.166934 10 C pz 139 2.994631 6 C pz
281 2.937203 11 C s 593 2.925103 24 H s
Vector 522 Occ=0.000000D+00 E= 4.460841D+00
MO Center= 7.5D-01, 2.7D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.636090 10 C s 281 -5.465786 11 C s
97 -5.134360 4 C s 136 4.705108 6 C s
343 -4.164491 13 C s 369 3.972521 14 C px
400 3.778852 15 C pz 68 3.499594 3 C s
165 -3.332704 7 C s 346 3.274565 13 C pz
Vector 523 Occ=0.000000D+00 E= 4.471211D+00
MO Center= -2.4D-01, 3.1D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.959415 4 C s 369 5.471547 14 C px
400 4.474126 15 C pz 397 4.370266 15 C s
426 -3.707262 16 C s 223 -3.621144 9 O s
137 3.573153 6 C px 68 -3.101527 3 C s
281 -3.077532 11 C s 252 2.958595 10 C s
Vector 524 Occ=0.000000D+00 E= 4.485231D+00
MO Center= -6.2D-01, -1.9D-02, 8.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.632910 6 C s 166 5.594027 7 C px
137 5.180310 6 C px 400 -3.720643 15 C pz
165 -3.478751 7 C s 252 -3.286148 10 C s
624 -3.127677 27 H s 429 3.043038 16 C pz
517 3.037256 19 O s 168 -2.881654 7 C pz
Vector 525 Occ=0.000000D+00 E= 4.502614D+00
MO Center= -1.6D-01, -1.5D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.027967 7 C s 398 -4.020465 15 C px
368 3.821460 14 C s 314 3.627658 12 C s
194 -3.174374 8 C s 181 3.115733 7 C dxz
255 -2.973094 10 C pz 253 2.913765 10 C px
195 2.757956 8 C px 252 2.719489 10 C s
Vector 526 Occ=0.000000D+00 E= 4.521475D+00
MO Center= 8.4D-02, 2.2D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 5.730105 7 C dxz 210 4.213524 8 C dxz
343 -3.989201 13 C s 400 3.961991 15 C pz
440 -3.947951 16 C dxx 285 3.747578 11 C s
422 -3.728290 16 C s 223 3.673565 9 O s
256 3.651256 10 C s 314 -3.625439 12 C s
Vector 527 Occ=0.000000D+00 E= 4.538875D+00
MO Center= -1.2D-01, -1.0D-02, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 7.098658 15 C pz 255 6.541708 10 C pz
369 5.729582 14 C px 282 -4.774928 11 C px
223 4.468790 9 O s 342 -3.570910 13 C pz
313 -3.541095 12 C pz 39 -3.313073 2 C s
339 -2.956665 13 C s 252 2.899597 10 C s
Vector 528 Occ=0.000000D+00 E= 4.560777D+00
MO Center= -7.7D-01, -1.3D-01, 4.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.727559 4 C s 194 -6.276291 8 C s
39 5.810320 2 C s 68 -5.574675 3 C s
397 4.935192 15 C s 255 -4.574888 10 C pz
165 4.238002 7 C s 400 -4.206452 15 C pz
181 4.034275 7 C dxz 152 3.832432 6 C dxz
Vector 529 Occ=0.000000D+00 E= 4.584746D+00
MO Center= -2.9D-01, -2.0D-01, 1.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.767923 8 C s 426 -5.647046 16 C s
252 4.960753 10 C s 400 4.318736 15 C pz
97 -3.646420 4 C s 190 -3.036821 8 C s
593 2.983463 24 H s 397 -2.592520 15 C s
300 2.571180 11 C dzz 184 2.549583 7 C dzz
Vector 530 Occ=0.000000D+00 E= 4.703822D+00
MO Center= 1.4D+00, 1.1D-01, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 4.637547 24 H s 326 3.848299 12 C dxz
136 -3.503634 6 C s 368 3.391453 14 C s
181 3.350705 7 C dxz 53 -3.056854 2 C dxx
213 2.985370 8 C dzz 324 -2.862336 12 C dxx
165 -2.651634 7 C s 39 2.638238 2 C s
Vector 531 Occ=0.000000D+00 E= 4.726119D+00
MO Center= 6.6D-01, -2.5D-02, -2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 7.877680 15 C s 252 -5.867228 10 C s
413 -5.853855 15 C dxz 310 -5.119929 12 C s
382 4.641721 14 C dxx 339 4.348304 13 C s
268 -4.226133 10 C dxz 400 -4.067956 15 C pz
281 4.006907 11 C s 368 -3.906274 14 C s
Vector 532 Occ=0.000000D+00 E= 4.787639D+00
MO Center= 6.9D-01, -5.4D-02, -4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 6.917035 15 C dxz 268 6.437956 10 C dxz
281 -6.127861 11 C s 368 5.778133 14 C s
382 -5.693904 14 C dxx 277 5.142114 11 C s
295 5.131309 11 C dxx 306 -4.802504 12 C s
335 4.743076 13 C s 364 -4.591758 14 C s
Vector 533 Occ=0.000000D+00 E= 4.827621D+00
MO Center= -7.2D-01, -3.3D-01, -3.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.070422 11 C s 339 3.882044 13 C s
368 -3.115579 14 C s 165 -2.896208 7 C s
136 -2.610933 6 C s 252 -2.428818 10 C s
277 -2.377451 11 C s 398 2.291874 15 C px
295 -2.245481 11 C dxx 335 -2.205334 13 C s
Vector 534 Occ=0.000000D+00 E= 4.851809D+00
MO Center= 3.8D-01, -7.9D-02, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -3.370730 9 O s 165 3.260871 7 C s
181 -2.855955 7 C dxz 210 -2.780033 8 C dxz
268 2.355989 10 C dxz 97 -2.078816 4 C s
339 -1.976027 13 C s 213 -1.936473 8 C dzz
194 1.772062 8 C s 190 -1.740131 8 C s
Vector 535 Occ=0.000000D+00 E= 4.899647D+00
MO Center= 2.6D+00, 4.8D-01, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.526547 10 C s 339 -4.521315 13 C s
583 -4.023139 23 H s 355 -3.091081 13 C dxz
300 2.999547 11 C dzz 603 2.956459 25 H s
248 -2.554266 10 C s 368 -2.481096 14 C s
400 2.267457 15 C pz 271 -1.954597 10 C dzz
Vector 536 Occ=0.000000D+00 E= 4.995867D+00
MO Center= 8.4D-01, -3.5D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.671187 10 C s 426 2.333544 16 C s
248 -2.097915 10 C s 314 1.876215 12 C s
364 -1.879113 14 C s 593 1.854057 24 H s
194 -1.684013 8 C s 310 1.671976 12 C s
68 -1.618168 3 C s 413 1.588902 15 C dxz
Vector 537 Occ=0.000000D+00 E= 5.111191D+00
MO Center= -1.6D+00, -7.2D-01, -6.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.160942 8 C s 133 1.747835 6 C px
152 -1.434054 6 C dxz 39 1.423150 2 C s
35 -1.374824 2 C s 75 -1.293306 3 C pz
574 -1.187501 22 H s 252 1.172965 10 C s
162 1.125693 7 C px 227 -1.098217 9 O s
Vector 538 Occ=0.000000D+00 E= 5.146633D+00
MO Center= 2.6D+00, 9.6D-01, 2.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 1.442967 18 O py 374 -1.252022 14 C py
478 -1.150209 18 O py 165 1.138553 7 C s
486 -1.048855 18 O py 403 0.979059 15 C py
168 -0.942871 7 C pz 194 -0.929357 8 C s
197 -0.885270 8 C pz 68 -0.679179 3 C s
Vector 539 Occ=0.000000D+00 E= 5.170074D+00
MO Center= 5.8D-01, -3.1D-01, -1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.536774 7 C pz 165 -2.275845 7 C s
197 2.270564 8 C pz 194 1.887112 8 C s
221 1.391874 9 O py 68 1.317671 3 C s
40 1.244730 2 C px 225 -1.235798 9 O py
314 -1.106222 12 C s 217 -1.091038 9 O py
Vector 540 Occ=0.000000D+00 E= 5.206542D+00
MO Center= -1.0D+00, -7.4D-01, -9.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.841634 8 C s 136 1.704723 6 C s
314 1.565066 12 C s 45 1.287852 2 C py
255 1.252962 10 C pz 256 -1.240561 10 C s
39 -1.175751 2 C s 259 1.164403 10 C pz
195 -1.149227 8 C px 40 -1.033765 2 C px
Vector 541 Occ=0.000000D+00 E= 5.211722D+00
MO Center= 2.5D+00, 3.0D-01, -6.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 1.783230 15 C pz 255 1.709247 10 C pz
335 -1.579103 13 C s 280 1.527874 11 C pz
271 1.368821 10 C dzz 68 1.298971 3 C s
396 1.298828 15 C pz 309 1.289224 12 C pz
288 -1.246112 11 C pz 326 -1.207198 12 C dxz
Vector 542 Occ=0.000000D+00 E= 5.213358D+00
MO Center= -1.7D+00, -2.4D-01, 6.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.969401 6 C s 39 -1.750268 2 C s
194 1.674595 8 C s 97 -1.563319 4 C s
68 1.512888 3 C s 511 1.043681 19 O py
45 0.997583 2 C py 171 0.947987 7 C py
142 -0.893243 6 C py 197 -0.834318 8 C pz
Vector 543 Occ=0.000000D+00 E= 5.232119D+00
MO Center= -3.3D-01, 3.8D-01, 2.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.837983 4 C s 453 1.393698 17 O py
194 -1.368285 8 C s 68 -1.335735 3 C s
432 -1.176682 16 C py 39 1.162654 2 C s
449 -1.106543 17 O py 457 -0.983124 17 O py
314 0.971566 12 C s 142 0.796911 6 C py
Vector 544 Occ=0.000000D+00 E= 5.236391D+00
MO Center= 2.3D-01, -5.1D-02, 4.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 2.586664 15 C dxz 97 2.111200 4 C s
431 1.994089 16 C px 394 1.907250 15 C px
402 -1.861769 15 C px 170 -1.796240 7 C px
423 1.723348 16 C px 281 -1.572308 11 C s
365 1.567116 14 C px 397 -1.560914 15 C s
Vector 545 Occ=0.000000D+00 E= 5.300028D+00
MO Center= 3.3D+00, 4.4D-01, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.258081 11 C dzz 326 4.111969 12 C dxz
324 -3.962319 12 C dxx 593 3.957204 24 H s
355 3.278278 13 C dxz 583 -3.251269 23 H s
306 -3.150255 12 C s 603 -2.599346 25 H s
277 2.544149 11 C s 353 2.058380 13 C dxx
Vector 546 Occ=0.000000D+00 E= 5.310959D+00
MO Center= -1.8D+00, -2.0D-01, 9.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 3.462407 7 C dxz 97 -2.846543 4 C s
133 1.585939 6 C px 84 -1.560830 3 C dxz
162 1.544616 7 C px 423 1.544330 16 C px
281 -1.519989 11 C s 252 1.493090 10 C s
326 -1.490753 12 C dxz 368 1.465306 14 C s
Vector 547 Occ=0.000000D+00 E= 5.327072D+00
MO Center= -3.7D+00, 3.0D-01, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.897931 7 C s 102 1.805552 4 C px
181 -1.672345 7 C dxz 84 1.609175 3 C dxz
97 -1.529563 4 C s 73 -1.517895 3 C px
314 -1.511577 12 C s 98 -1.445547 4 C px
194 1.439582 8 C s 256 1.433567 10 C s
Vector 548 Occ=0.000000D+00 E= 5.353344D+00
MO Center= -1.2D+00, -6.9D-01, -8.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.991506 2 C dxz 36 2.674566 2 C px
40 2.276151 2 C px 210 -2.197450 8 C dxz
193 2.147516 8 C pz 65 2.029532 3 C px
164 1.764822 7 C pz 314 1.751480 12 C s
152 1.693756 6 C dxz 166 -1.660916 7 C px
Vector 549 Occ=0.000000D+00 E= 5.412622D+00
MO Center= 2.2D+00, 3.4D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 4.379907 15 C dxz 268 3.378873 10 C dxz
384 -2.981377 14 C dxz 365 2.844393 14 C px
278 -2.497601 11 C px 297 -2.411244 11 C dxz
194 -2.034642 8 C s 309 -1.995603 12 C pz
338 -1.964005 13 C pz 368 1.797934 14 C s
Vector 550 Occ=0.000000D+00 E= 5.612305D+00
MO Center= -3.9D+00, 5.8D-01, -2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.847978 4 C s 141 -2.393259 6 C px
426 -2.310326 16 C s 104 -2.020404 4 C pz
166 1.802519 7 C px 429 1.705052 16 C pz
542 -1.582784 20 O s 68 -1.437829 3 C s
397 1.393148 15 C s 93 -1.332533 4 C s
Vector 551 Occ=0.000000D+00 E= 5.691369D+00
MO Center= 1.8D-01, 3.5D-01, 1.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 6.128063 16 C px 168 4.946285 7 C pz
442 -3.886291 16 C dxz 400 -3.184153 15 C pz
166 2.954483 7 C px 398 2.848146 15 C px
170 2.402406 7 C px 397 -2.393565 15 C s
416 2.360854 15 C dzz 197 2.278772 8 C pz
Vector 552 Occ=0.000000D+00 E= 5.802273D+00
MO Center= -2.9D-01, -5.6D-01, -1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 3.819519 16 C s 166 -2.942150 7 C px
398 2.782154 15 C px 400 2.541228 15 C pz
281 2.431924 11 C s 253 -2.252030 10 C px
194 2.191082 8 C s 429 -2.148171 16 C pz
368 -2.082629 14 C s 369 2.010555 14 C px
Vector 553 Occ=0.000000D+00 E= 5.906087D+00
MO Center= 1.4D+00, 3.4D-01, 9.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 4.654628 15 C s 194 -3.577786 8 C s
398 3.306704 15 C px 426 3.083369 16 C s
371 2.877678 14 C pz 168 -2.603305 7 C pz
368 -2.488164 14 C s 195 2.193851 8 C px
42 2.154506 2 C pz 39 2.132162 2 C s
Vector 554 Occ=0.000000D+00 E= 5.925625D+00
MO Center= -1.1D-01, -2.7D-01, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.119100 8 C s 39 -3.423440 2 C s
195 -3.392627 8 C px 252 -3.061454 10 C s
168 3.027809 7 C pz 42 -2.939032 2 C pz
68 2.688518 3 C s 165 -2.469645 7 C s
400 -2.370268 15 C pz 371 2.169355 14 C pz
Vector 555 Occ=0.000000D+00 E= 5.991372D+00
MO Center= -1.3D+00, -2.5D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.078958 7 C pz 39 3.595763 2 C s
136 -2.920923 6 C s 166 -2.907334 7 C px
137 -2.875669 6 C px 281 2.886585 11 C s
197 2.689288 8 C pz 252 -2.622864 10 C s
195 2.423086 8 C px 398 2.368727 15 C px
Vector 556 Occ=0.000000D+00 E= 6.128711D+00
MO Center= -4.0D+00, 7.8D-01, -9.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
633 -1.677660 28 H s 100 1.625856 4 C pz
541 1.628626 20 O pz 104 -1.485771 4 C pz
136 1.462931 6 C s 103 -1.331364 4 C py
39 1.288467 2 C s 141 -1.278962 6 C px
73 1.242519 3 C px 75 -1.099948 3 C pz
Vector 557 Occ=0.000000D+00 E= 6.234604D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.401455 8 C pz 40 2.064633 2 C px
166 -2.031564 7 C px 136 -1.902725 6 C s
9 1.680044 1 O pz 39 1.639865 2 C s
68 1.554495 3 C s 397 -1.508845 15 C s
268 1.469899 10 C dxz 55 1.409135 2 C dxz
Vector 558 Occ=0.000000D+00 E= 6.279539D+00
MO Center= -1.4D+00, 1.1D-01, 1.8D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.509224 7 C s 400 -2.010941 15 C pz
426 1.613530 16 C s 427 1.575065 16 C px
512 -1.496543 19 O pz 624 -1.498000 27 H s
422 -1.410744 16 C s 181 1.401317 7 C dxz
255 -1.406446 10 C pz 397 1.359531 15 C s
Vector 559 Occ=0.000000D+00 E= 6.318417D+00
MO Center= 2.0D+00, 8.2D-01, 2.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.479283 13 C s 413 -3.127213 15 C dxz
194 3.076987 8 C s 400 -3.016089 15 C pz
397 2.997849 15 C s 382 2.737858 14 C dxx
39 -2.589252 2 C s 355 2.545436 13 C dxz
165 -2.522276 7 C s 252 -2.472314 10 C s
Vector 560 Occ=0.000000D+00 E= 6.387230D+00
MO Center= 5.7D-01, -2.4D-01, -1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.181801 7 C s 39 4.790581 2 C s
281 -3.990616 11 C s 368 3.698191 14 C s
136 -3.526371 6 C s 398 -3.378076 15 C px
194 -3.221417 8 C s 68 -3.167394 3 C s
268 3.082750 10 C dxz 210 3.018528 8 C dxz
Vector 561 Occ=0.000000D+00 E= 6.483190D+00
MO Center= 1.2D-01, 3.8D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 3.797316 15 C dxz 368 3.383349 14 C s
429 3.240534 16 C pz 181 -3.216227 7 C dxz
136 3.011022 6 C s 426 -2.988879 16 C s
425 -2.835195 16 C pz 445 -2.816197 16 C dzz
398 -2.679665 15 C px 268 2.433247 10 C dxz
Vector 562 Occ=0.000000D+00 E= 6.950373D+00
MO Center= -5.0D-01, 3.3D-01, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 1.527644 17 O dxy 522 0.943274 19 O dxy
470 -0.796489 17 O dxy 166 -0.517521 7 C px
528 -0.507732 19 O dxy 136 -0.439062 6 C s
441 0.396461 16 C dxy 426 0.323302 16 C s
465 -0.311847 17 O dxz 466 0.304210 17 O dyy
Vector 563 Occ=0.000000D+00 E= 6.996788D+00
MO Center= 2.7D+00, 1.0D+00, 2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
493 1.687157 18 O dxy 499 -1.032626 18 O dxy
492 -0.462165 18 O dxx 383 0.439560 14 C dxy
495 0.436722 18 O dyy 494 -0.369737 18 O dxz
168 -0.309931 7 C pz 197 -0.300573 8 C pz
235 -0.288057 9 O dyz 498 0.284303 18 O dxx
Vector 564 Occ=0.000000D+00 E= 7.054778D+00
MO Center= 2.3D+00, 8.0D-01, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
496 1.627207 18 O dyz 502 -1.076103 18 O dyz
386 -0.625510 14 C dyz 235 -0.453096 9 O dyz
494 -0.414624 18 O dxz 39 -0.392175 2 C s
497 -0.369441 18 O dzz 495 0.347350 18 O dyy
232 0.318522 9 O dxy 194 0.313887 8 C s
Vector 565 Occ=0.000000D+00 E= 7.061860D+00
MO Center= 4.2D-01, -4.2D-01, -1.2D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.227323 9 O dyz 197 0.892817 8 C pz
168 0.815783 7 C pz 241 -0.804662 9 O dyz
22 0.729664 1 O dyz 39 0.679059 2 C s
496 0.642353 18 O dyz 165 -0.601059 7 C s
28 -0.469789 1 O dyz 40 0.450403 2 C px
Vector 566 Occ=0.000000D+00 E= 7.078717D+00
MO Center= -1.4D+00, -1.3D+00, -2.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.059417 8 C pz 168 1.998377 7 C pz
19 -1.590700 1 O dxy 40 1.547767 2 C px
165 -1.256992 7 C s 256 -1.225786 10 C s
39 1.154510 2 C s 314 1.147534 12 C s
25 1.045701 1 O dxy 53 -0.994495 2 C dxx
Vector 567 Occ=0.000000D+00 E= 7.103241D+00
MO Center= -3.0D+00, 2.7D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.603701 6 C s 165 -1.268588 7 C s
552 0.990234 20 O dxz 525 -0.791377 19 O dyz
137 0.762015 6 C px 168 -0.753050 7 C pz
69 -0.702671 3 C px 68 -0.683319 3 C s
166 0.655720 7 C px 40 -0.646387 2 C px
Vector 568 Occ=0.000000D+00 E= 7.108859D+00
MO Center= -1.3D+00, -4.3D-01, 3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
522 1.099399 19 O dxy 97 -0.855755 4 C s
19 0.697153 1 O dxy 528 -0.696916 19 O dxy
197 -0.682237 8 C pz 464 -0.677066 17 O dxy
40 -0.619005 2 C px 168 -0.619784 7 C pz
93 0.581714 4 C s 22 -0.565221 1 O dyz
Vector 569 Occ=0.000000D+00 E= 7.124174D+00
MO Center= -1.3D+00, -4.1D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.831468 2 C px 525 0.821005 19 O dyz
194 -0.757043 8 C s 136 -0.732172 6 C s
197 0.699055 8 C pz 522 0.700841 19 O dxy
22 0.645361 1 O dyz 19 -0.602520 1 O dxy
464 -0.595649 17 O dxy 467 0.575092 17 O dyz
Vector 570 Occ=0.000000D+00 E= 7.134054D+00
MO Center= -2.6D+00, 1.4D-01, 9.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.695046 8 C s 136 1.487473 6 C s
97 -1.337424 4 C s 525 1.261557 19 O dyz
165 -1.196448 7 C s 552 0.903484 20 O dxz
531 -0.857224 19 O dyz 113 0.745232 4 C dxz
522 -0.712543 19 O dxy 40 -0.706757 2 C px
Vector 571 Occ=0.000000D+00 E= 7.203540D+00
MO Center= -1.1D+00, -6.5D-02, -8.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -1.184375 16 C s 232 1.159891 9 O dxy
136 1.142629 6 C s 166 0.894792 7 C px
238 -0.897594 9 O dxy 397 0.751145 15 C s
429 0.662575 16 C pz 552 0.632842 20 O dxz
57 -0.618939 2 C dyz 181 -0.594750 7 C dxz
Vector 572 Occ=0.000000D+00 E= 7.211514D+00
MO Center= -1.9D-01, 2.7D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
467 1.569134 17 O dyz 473 -1.160424 17 O dyz
39 0.886792 2 C s 444 -0.876941 16 C dyz
232 -0.612495 9 O dxy 68 -0.565897 3 C s
525 -0.551303 19 O dyz 180 -0.511973 7 C dxy
166 -0.481709 7 C px 238 0.471288 9 O dxy
Vector 573 Occ=0.000000D+00 E= 7.236425D+00
MO Center= -2.7D+00, 4.5D-01, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.651718 3 C s 39 -1.105342 2 C s
426 1.089764 16 C s 97 -1.050015 4 C s
98 -1.008614 4 C px 552 -0.801580 20 O dxz
166 -0.786481 7 C px 69 0.755903 3 C px
553 0.690189 20 O dyy 551 0.666745 20 O dxy
Vector 574 Occ=0.000000D+00 E= 7.250838D+00
MO Center= -3.9D-01, 3.4D-01, 2.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.515783 7 C dxz 97 1.400633 4 C s
166 1.406413 7 C px 440 -1.378320 16 C dxx
426 -1.347157 16 C s 152 1.240625 6 C dxz
455 1.160378 17 O s 136 1.026795 6 C s
137 1.006746 6 C px 68 -0.955491 3 C s
Vector 575 Occ=0.000000D+00 E= 7.281170D+00
MO Center= -3.9D+00, 7.0D-01, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.861285 6 C s 97 -1.857503 4 C s
165 -1.566414 7 C s 542 -1.218725 20 O s
545 -1.107261 20 O pz 554 -1.053026 20 O dyz
633 1.026331 28 H s 139 -0.996558 6 C pz
166 0.964220 7 C px 98 -0.911900 4 C px
Vector 576 Occ=0.000000D+00 E= 7.365616D+00
MO Center= -8.5D-01, -1.2D+00, -2.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.038767 1 O s 194 -3.030218 8 C s
223 2.850826 9 O s 314 -1.734259 12 C s
166 1.646434 7 C px 11 -1.605889 1 O px
55 -1.509580 2 C dxz 429 1.495165 16 C pz
136 1.480240 6 C s 426 -1.459920 16 C s
Vector 577 Occ=0.000000D+00 E= 7.404776D+00
MO Center= 1.6D+00, 7.7D-01, 1.7D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 4.619883 18 O s 384 -1.902528 14 C dxz
485 1.860672 18 O px 136 1.826520 6 C s
223 1.786942 9 O s 364 -1.754099 14 C s
613 -1.728759 26 H s 429 1.576933 16 C pz
382 -1.475551 14 C dxx 166 1.461838 7 C px
Vector 578 Occ=0.000000D+00 E= 7.417450D+00
MO Center= -3.2D+00, 5.6D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 3.329917 20 O s 223 1.770020 9 O s
551 1.520512 20 O dxy 141 1.324563 6 C px
557 -1.271315 20 O dxy 97 -1.232504 4 C s
484 1.211575 18 O s 10 -1.138139 1 O s
99 -1.038380 4 C py 68 -0.967075 3 C s
Vector 579 Occ=0.000000D+00 E= 7.437471D+00
MO Center= 3.2D-01, -3.5D-01, -9.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.289156 9 O s 398 -3.160400 15 C px
253 3.078617 10 C px 281 -3.049635 11 C s
368 2.952703 14 C s 429 2.900067 16 C pz
426 -2.671636 16 C s 166 2.612456 7 C px
226 2.509981 9 O pz 484 -2.371948 18 O s
Vector 580 Occ=0.000000D+00 E= 7.449191D+00
MO Center= -1.1D+00, 2.4D-01, 2.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 4.082709 19 O s 97 -2.985959 4 C s
442 -2.221519 16 C dxz 426 -1.949284 16 C s
168 1.721569 7 C pz 223 1.693901 9 O s
139 -1.632724 6 C pz 514 1.580994 19 O px
132 -1.493283 6 C s 194 1.453039 8 C s
Vector 581 Occ=0.000000D+00 E= 7.496686D+00
MO Center= -8.3D-01, -8.9D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.115621 1 O s 68 -2.581638 3 C s
194 -2.316974 8 C s 42 2.229795 2 C pz
35 -2.200325 2 C s 484 -2.083651 18 O s
513 -1.789710 19 O s 97 1.777249 4 C s
39 1.702624 2 C s 455 1.659790 17 O s
Vector 582 Occ=0.000000D+00 E= 7.500145D+00
MO Center= 1.7D+00, 5.3D-01, 1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.122386 18 O s 339 -3.518448 13 C s
371 -3.220096 14 C pz 10 3.054646 1 O s
194 -2.701639 8 C s 426 -2.604907 16 C s
398 -2.588004 15 C px 455 -2.572255 17 O s
368 2.373210 14 C s 429 2.031349 16 C pz
Vector 583 Occ=0.000000D+00 E= 7.509512D+00
MO Center= -8.2D-01, 2.6D-01, 1.9D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 4.645728 19 O s 252 -4.075085 10 C s
455 -3.998439 17 O s 397 3.360276 15 C s
39 2.856745 2 C s 400 -2.810927 15 C pz
429 2.807707 16 C pz 484 -2.492292 18 O s
139 -2.332798 6 C pz 194 -2.161556 8 C s
Vector 584 Occ=0.000000D+00 E= 7.553888D+00
MO Center= -7.8D-02, 3.9D-01, 2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 5.816336 17 O s 513 4.647715 19 O s
194 4.443582 8 C s 168 4.420159 7 C pz
397 -4.079762 15 C s 97 -2.701767 4 C s
368 2.696082 14 C s 139 -2.613608 6 C pz
458 -2.584823 17 O pz 484 2.386968 18 O s
Vector 585 Occ=0.000000D+00 E= 7.623854D+00
MO Center= 8.2D-01, 6.6D-01, 2.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 2.718760 13 C s 194 -2.369825 8 C s
371 2.062214 14 C pz 442 -1.888547 16 C dxz
487 1.780459 18 O pz 168 -1.663016 7 C pz
369 -1.662101 14 C px 152 1.498104 6 C dxz
613 -1.444908 26 H s 426 1.410642 16 C s
Vector 586 Occ=0.000000D+00 E= 7.653541D+00
MO Center= -1.6D+00, -8.9D-01, -1.6D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.356396 7 C s 314 2.298169 12 C s
256 -2.062019 10 C s 13 1.775387 1 O pz
68 -1.674535 3 C s 201 -1.641927 8 C pz
252 -1.586675 10 C s 42 1.556892 2 C pz
46 1.524988 2 C pz 199 1.523528 8 C px
Vector 587 Occ=0.000000D+00 E= 7.666918D+00
MO Center= -7.0D-01, -8.7D-02, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.382714 3 C s 136 -2.244233 6 C s
165 1.923584 7 C s 339 1.646218 13 C s
42 -1.617241 2 C pz 400 -1.551731 15 C pz
10 -1.467557 1 O s 13 -1.409766 1 O pz
40 1.315604 2 C px 223 1.311349 9 O s
Vector 588 Occ=0.000000D+00 E= 7.670746D+00
MO Center= -3.1D+00, 6.4D-01, 6.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
633 1.823736 28 H s 426 -1.355870 16 C s
544 -1.323729 20 O py 165 1.294279 7 C s
546 1.289168 20 O s 97 -1.250529 4 C s
554 1.220816 20 O dyz 560 -1.205776 20 O dyz
455 -1.155557 17 O s 256 -1.138697 10 C s
Vector 589 Occ=0.000000D+00 E= 7.749002D+00
MO Center= -1.6D+00, 1.0D-01, 1.9D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.523260 7 C px 137 2.608491 6 C px
426 -2.525628 16 C s 623 2.301519 27 H s
517 2.221819 19 O s 429 2.197937 16 C pz
139 -2.076178 6 C pz 136 1.942495 6 C s
141 -1.942278 6 C px 397 1.866444 15 C s
Vector 590 Occ=0.000000D+00 E= 7.786039D+00
MO Center= 3.1D-01, -3.2D-01, -1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 4.737542 8 C pz 168 3.843851 7 C pz
224 -3.625258 9 O px 252 -3.642705 10 C s
255 -3.599118 10 C pz 397 3.314840 15 C s
268 3.174236 10 C dxz 400 -2.858138 15 C pz
223 -2.710064 9 O s 239 -2.555754 9 O dxz
Vector 591 Occ=0.000000D+00 E= 7.830245D+00
MO Center= 4.7D-01, -4.2D-01, -1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.867743 9 O s 194 3.526909 8 C s
165 -3.377129 7 C s 195 -3.217408 8 C px
39 -3.097280 2 C s 210 2.766167 8 C dxz
10 -2.714508 1 O s 190 -2.549486 8 C s
42 -2.511880 2 C pz 68 2.453206 3 C s
Vector 592 Occ=0.000000D+00 E= 8.715829D+00
MO Center= 3.3D+00, 6.3D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 4.041879 13 C s 306 3.703480 12 C s
277 3.057206 11 C s 368 2.867439 14 C s
252 2.843705 10 C s 310 2.729650 12 C s
256 2.469585 10 C s 314 -2.409556 12 C s
364 2.421586 14 C s 339 2.235233 13 C s
Vector 593 Occ=0.000000D+00 E= 8.811635D+00
MO Center= -3.8D-01, -2.6D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.557570 7 C s 194 2.882983 8 C s
136 2.750475 6 C s 343 -2.725702 13 C s
165 2.703046 7 C s 39 2.489149 2 C s
35 2.335736 2 C s 190 2.330004 8 C s
132 2.230980 6 C s 393 2.238039 15 C s
Vector 594 Occ=0.000000D+00 E= 8.822682D+00
MO Center= 1.5D+00, 1.5D-01, -2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.381866 14 C s 368 2.960520 14 C s
393 2.816486 15 C s 277 -2.726783 11 C s
306 -2.548179 12 C s 39 -2.497457 2 C s
35 -2.065686 2 C s 310 -2.071721 12 C s
64 -1.942378 3 C s 194 -1.821828 8 C s
Vector 595 Occ=0.000000D+00 E= 8.854435D+00
MO Center= 2.0D-01, -1.8D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.258913 10 C s 35 -2.616581 2 C s
161 2.594613 7 C s 39 -2.565347 2 C s
64 -2.563877 3 C s 335 -2.331673 13 C s
248 2.208137 10 C s 277 2.087498 11 C s
132 2.001716 6 C s 339 -1.784651 13 C s
Vector 596 Occ=0.000000D+00 E= 8.861704D+00
MO Center= 6.4D-01, -3.6D-03, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.821453 10 C s 393 2.920485 15 C s
248 2.633629 10 C s 161 -2.580583 7 C s
132 -2.363532 6 C s 397 2.311698 15 C s
335 -2.241791 13 C s 136 -2.158079 6 C s
314 -2.152121 12 C s 227 -2.051271 9 O s
Vector 597 Occ=0.000000D+00 E= 8.965430D+00
MO Center= -6.2D-01, 2.0D-03, 7.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 4.497931 16 C s 426 4.186528 16 C s
97 -3.377465 4 C s 132 -3.023578 6 C s
93 -2.540471 4 C s 437 -2.227790 16 C dyy
439 -2.233710 16 C dzz 434 -2.189295 16 C dxx
445 -2.173641 16 C dzz 440 -1.838999 16 C dxx
Vector 598 Occ=0.000000D+00 E= 8.979693D+00
MO Center= -1.5D+00, -4.8D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.889983 4 C s 194 -4.569743 8 C s
64 3.243188 3 C s 93 2.980752 4 C s
422 2.739332 16 C s 68 2.550222 3 C s
190 -2.537002 8 C s 208 1.875734 8 C dxx
227 1.782947 9 O s 213 1.763552 8 C dzz
Vector 599 Occ=0.000000D+00 E= 9.052744D+00
MO Center= 2.0D+00, 2.9D-01, -3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.781044 15 C s 310 4.974187 12 C s
314 -4.675632 12 C s 252 -3.318425 10 C s
368 -3.223415 14 C s 281 -3.111864 11 C s
306 2.925069 12 C s 256 2.749173 10 C s
393 2.681288 15 C s 72 -2.473072 3 C s
Vector 600 Occ=0.000000D+00 E= 9.058986D+00
MO Center= 2.8D+00, 5.0D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.025652 10 C s 339 5.596682 13 C s
368 -5.283504 14 C s 281 -5.230106 11 C s
335 2.883647 13 C s 364 -2.509315 14 C s
277 -2.484023 11 C s 248 2.315191 10 C s
300 2.106736 11 C dzz 266 -2.016011 10 C dxx
Vector 601 Occ=0.000000D+00 E= 9.071430D+00
MO Center= -1.9D+00, -4.8D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.861622 4 C s 194 6.739521 8 C s
93 3.521034 4 C s 39 -3.399078 2 C s
136 -2.617755 6 C s 68 -2.367077 3 C s
252 2.347929 10 C s 190 2.285803 8 C s
111 -2.224501 4 C dxx 116 -2.219715 4 C dzz
Vector 602 Occ=0.000000D+00 E= 9.133539D+00
MO Center= -1.3D+00, -5.3D-01, -3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.660134 6 C s 39 5.617625 2 C s
68 -5.195331 3 C s 165 -5.101926 7 C s
314 3.962714 12 C s 256 -3.464199 10 C s
426 2.826815 16 C s 199 2.683851 8 C px
72 2.620552 3 C s 161 -2.497849 7 C s
Vector 603 Occ=0.000000D+00 E= 9.178161D+00
MO Center= 2.1D+00, 3.2D-01, -2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -7.667305 15 C s 252 7.555319 10 C s
368 6.921919 14 C s 339 -6.209730 13 C s
310 6.066825 12 C s 281 -5.952988 11 C s
426 2.620806 16 C s 39 2.130290 2 C s
277 -1.999720 11 C s 306 1.973341 12 C s
Vector 604 Occ=0.000000D+00 E= 9.232745D+00
MO Center= -1.2D+00, -4.8D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.641034 8 C s 165 8.259149 7 C s
39 7.099241 2 C s 136 -5.961243 6 C s
68 -5.255771 3 C s 426 -5.069107 16 C s
97 4.581776 4 C s 397 3.357374 15 C s
252 -2.833631 10 C s 281 2.333009 11 C s
Vector 605 Occ=0.000000D+00 E= 1.793893D+01
MO Center= 1.1D+00, 3.2D-02, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 5.695109 18 O s 484 5.365538 18 O s
6 4.637698 1 O s 10 4.174388 1 O s
368 2.597389 14 C s 495 -2.499658 18 O dyy
497 -2.501550 18 O dzz 492 -2.482711 18 O dxx
397 -2.260921 15 C s 39 2.205149 2 C s
Vector 606 Occ=0.000000D+00 E= 1.794664D+01
MO Center= 1.5D-01, -5.8D-01, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.902616 1 O s 10 5.369675 1 O s
480 -4.470465 18 O s 484 -4.285879 18 O s
18 -2.565704 1 O dxx 21 -2.577758 1 O dyy
23 -2.575127 1 O dzz 14 -2.510162 1 O s
39 2.216408 2 C s 27 -2.178121 1 O dyy
Vector 607 Occ=0.000000D+00 E= 1.802369D+01
MO Center= -3.7D+00, 6.4D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 6.866979 20 O s 542 5.833654 20 O s
546 -3.695475 20 O s 513 3.016142 19 O s
509 2.996011 19 O s 550 -2.990381 20 O dxx
553 -2.977189 20 O dyy 555 -2.971377 20 O dzz
559 -2.518502 20 O dyy 556 -2.495729 20 O dxx
Vector 608 Occ=0.000000D+00 E= 1.803950D+01
MO Center= -2.6D+00, 1.7D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 6.656622 19 O s 509 6.604459 19 O s
538 -3.348071 20 O s 521 -2.936396 19 O dxx
524 -2.943819 19 O dyy 526 -2.945217 19 O dzz
136 2.841116 6 C s 166 2.646391 7 C px
542 -2.649283 20 O s 527 -2.576945 19 O dxx
Vector 609 Occ=0.000000D+00 E= 1.811274D+01
MO Center= 2.3D-01, 5.0D-01, 2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 8.897162 17 O s 451 6.668932 17 O s
426 4.642323 16 C s 429 -4.411344 16 C pz
398 3.661606 15 C px 368 -3.269166 14 C s
463 -3.091561 17 O dxx 468 -3.102700 17 O dzz
466 -3.078306 17 O dyy 472 -2.884541 17 O dyy
Vector 610 Occ=0.000000D+00 E= 1.822149D+01
MO Center= 5.5D-01, -3.7D-01, -1.6D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.284968 9 O s 219 6.835735 9 O s
237 -3.354927 9 O dxx 236 -3.319900 9 O dzz
234 -3.288287 9 O dyy 231 -3.263760 9 O dxx
426 -3.271721 16 C s 240 -3.232072 9 O dyy
242 -3.117010 9 O dzz 195 -3.060232 8 C px
Vector 611 Occ=0.000000D+00 E= 3.499296D+01
MO Center= 2.6D+00, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.884802 10 C s 368 3.763477 14 C s
310 3.481840 12 C s 335 3.441374 13 C s
227 -3.135217 9 O s 277 3.000310 11 C s
256 2.825875 10 C s 314 -2.833831 12 C s
306 2.746752 12 C s 194 2.645415 8 C s
Vector 612 Occ=0.000000D+00 E= 3.540515D+01
MO Center= -1.3D+00, -6.0D-01, -6.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.965949 4 C s 64 3.707717 3 C s
68 3.537084 3 C s 39 3.461343 2 C s
165 3.377078 7 C s 199 2.685332 8 C px
310 -2.552870 12 C s 60 -2.536463 3 C s
161 2.490069 7 C s 35 2.409270 2 C s
Vector 613 Occ=0.000000D+00 E= 3.592305D+01
MO Center= -8.0D-01, -3.3D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.626551 3 C s 136 -4.441186 6 C s
426 -3.699517 16 C s 64 3.576806 3 C s
194 -3.080704 8 C s 339 2.845820 13 C s
393 -2.747954 15 C s 60 -2.674420 3 C s
161 -2.667458 7 C s 368 -2.621628 14 C s
Vector 614 Occ=0.000000D+00 E= 3.600312D+01
MO Center= 2.7D+00, 5.1D-01, -2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 5.693262 13 C s 310 -3.917107 12 C s
252 3.755255 10 C s 335 3.747295 13 C s
97 -3.579650 4 C s 314 3.467888 12 C s
397 -3.417261 15 C s 281 -3.076393 11 C s
331 -2.945693 13 C s 353 -2.526232 13 C dxx
Vector 615 Occ=0.000000D+00 E= 3.604066D+01
MO Center= 2.6D+00, 3.8D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.832535 14 C s 281 5.717270 11 C s
310 -5.036272 12 C s 314 4.641664 12 C s
397 -3.897218 15 C s 277 3.495162 11 C s
306 -3.008471 12 C s 273 -2.907365 11 C s
256 -2.751485 10 C s 72 2.709313 3 C s
Vector 616 Occ=0.000000D+00 E= 3.625962D+01
MO Center= -3.2D-01, -1.9D-01, -1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.077675 4 C s 194 4.524340 8 C s
314 4.502601 12 C s 68 -4.426881 3 C s
252 3.711248 10 C s 256 -3.501632 10 C s
72 3.463017 3 C s 339 3.443808 13 C s
199 3.076995 8 C px 165 -3.014466 7 C s
Vector 617 Occ=0.000000D+00 E= 3.632475D+01
MO Center= -1.7D+00, -5.7D-01, -5.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.466456 2 C s 97 -6.853560 4 C s
136 3.716339 6 C s 194 -3.423244 8 C s
93 -3.381279 4 C s 35 2.963436 2 C s
89 2.928489 4 C s 31 -2.675614 2 C s
68 -2.447930 3 C s 58 -2.383792 2 C dzz
Vector 618 Occ=0.000000D+00 E= 3.644959D+01
MO Center= 3.5D-01, 7.9D-02, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.953892 10 C s 136 -4.094616 6 C s
397 3.583942 15 C s 314 -3.519968 12 C s
393 3.468576 15 C s 132 -3.449792 6 C s
368 -3.410562 14 C s 281 -3.288774 11 C s
194 3.106589 8 C s 39 -2.683537 2 C s
Vector 619 Occ=0.000000D+00 E= 3.654509D+01
MO Center= 3.4D-01, -6.5D-02, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.151526 7 C s 252 3.535383 10 C s
136 -2.976384 6 C s 161 2.987163 7 C s
248 2.691891 10 C s 157 -2.544846 7 C s
368 -2.517215 14 C s 426 -2.463000 16 C s
35 -2.398888 2 C s 244 -2.276414 10 C s
Vector 620 Occ=0.000000D+00 E= 3.661222D+01
MO Center= 7.2D-01, 2.2D-01, 6.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.063966 15 C s 422 -4.543963 16 C s
310 -3.392866 12 C s 418 3.398454 16 C s
426 -3.339620 16 C s 398 2.716102 15 C px
445 2.682124 16 C dzz 252 -2.605268 10 C s
281 2.556725 11 C s 368 -2.488452 14 C s
Vector 621 Occ=0.000000D+00 E= 3.670080D+01
MO Center= 6.9D-01, -3.5D-03, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.380583 10 C s 194 -3.843846 8 C s
97 3.655807 4 C s 368 3.514979 14 C s
39 3.212499 2 C s 364 2.921509 14 C s
248 2.906549 10 C s 190 -2.618942 8 C s
136 -2.412333 6 C s 244 -2.242952 10 C s
Vector 622 Occ=0.000000D+00 E= 3.687854D+01
MO Center= -1.7D-01, -1.9D-01, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.661531 7 C s 190 3.177410 8 C s
136 -2.881211 6 C s 194 2.562509 8 C s
277 -2.475773 11 C s 393 -2.412592 15 C s
161 2.394407 7 C s 256 2.245157 10 C s
68 -2.220163 3 C s 398 2.221657 15 C px
Vector 623 Occ=0.000000D+00 E= 3.711809D+01
MO Center= -1.0D-01, -2.2D-01, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.752154 8 C s 426 6.232351 16 C s
165 -5.512867 7 C s 252 5.268092 10 C s
39 -4.719980 2 C s 136 4.654783 6 C s
397 -3.919696 15 C s 68 3.113882 3 C s
368 3.056601 14 C s 227 -2.910082 9 O s
Vector 624 Occ=0.000000D+00 E= 6.777252D+01
MO Center= -9.8D-01, -1.3D+00, -2.4D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.535529 1 O s 6 4.903570 1 O s
2 -4.074123 1 O s 39 3.292141 2 C s
14 -3.205180 1 O s 1 2.530909 1 O s
29 -2.425880 1 O dzz 24 -2.394670 1 O dxx
27 -2.405430 1 O dyy 194 -2.334407 8 C s
Vector 625 Occ=0.000000D+00 E= 6.781259D+01
MO Center= 1.4D+00, 6.7D-01, 1.9D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.577564 18 O s 455 4.236215 17 O s
480 4.086595 18 O s 476 -3.405014 18 O s
397 -2.849974 15 C s 451 2.538454 17 O s
488 -2.422084 18 O s 447 -2.202526 17 O s
10 -2.119877 1 O s 475 2.113184 18 O s
Vector 626 Occ=0.000000D+00 E= 6.791064D+01
MO Center= -3.8D+00, 7.4D-01, -2.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 6.395670 20 O s 538 5.200897 20 O s
534 -4.273969 20 O s 546 -4.222936 20 O s
533 2.652464 20 O s 141 -2.594981 6 C px
559 -2.519427 20 O dyy 561 -2.514202 20 O dzz
556 -2.492286 20 O dxx 550 -2.344122 20 O dxx
Vector 627 Occ=0.000000D+00 E= 6.820004D+01
MO Center= -2.3D+00, 3.1D-02, 2.2D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 7.687573 19 O s 509 5.069018 19 O s
505 -4.349309 19 O s 136 3.245453 6 C s
166 2.805317 7 C px 527 -2.711559 19 O dxx
532 -2.708728 19 O dzz 504 2.689288 19 O s
530 -2.699267 19 O dyy 139 -2.475668 6 C pz
Vector 628 Occ=0.000000D+00 E= 6.852077D+01
MO Center= 8.9D-01, 6.5D-01, 2.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 8.710319 17 O s 426 5.285386 16 C s
429 -4.851353 16 C pz 484 -4.691290 18 O s
398 4.567279 15 C px 368 -4.425080 14 C s
451 4.033485 17 O s 314 -3.937974 12 C s
447 -3.702043 17 O s 166 -2.999786 7 C px
Vector 629 Occ=0.000000D+00 E= 6.963819D+01
MO Center= 5.3D-01, -3.9D-01, -1.7D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 11.176436 9 O s 219 4.669433 9 O s
215 -4.436295 9 O s 426 -3.701126 16 C s
195 -3.582533 8 C px 165 -3.447237 7 C s
237 -3.349060 9 O dxx 255 3.340331 10 C pz
397 -3.270058 15 C s 240 -3.174834 9 O dyy
center of mass
--------------
x = -0.00415109 y = -0.00126073 z = 0.01288111
moments of inertia (a.u.)
------------------
2899.490810335591 -963.896958477342 -387.836502891983
-963.896958477342 8079.719903039612 -742.173743837433
-387.836502891983 -742.173743837433 6285.053697029536
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -68.000000 -68.000000 135.000000
1 1 0 0 2.847768 1.423884 1.423884 0.000000
1 0 1 0 0.186592 0.093296 0.093296 0.000000
1 0 0 1 -0.245935 -0.122967 -0.122967 0.000000
2 2 0 0 -102.300254 -1594.332138 -1594.332138 3086.364021
2 1 1 0 3.686320 -260.472554 -260.472554 524.631428
2 1 0 1 1.983339 -99.772548 -99.772548 201.528435
2 0 2 0 -88.190683 -193.662774 -193.662774 299.134865
2 0 1 1 -0.159837 -197.342487 -197.342487 394.525137
2 0 0 2 -95.382077 -669.806123 -669.806123 1244.230168
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 28
No. of electrons : 136
Alpha electrons : 68
Beta electrons : 68
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: 641
number of shells: 263
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.
--- ---------- --------- --------- ---------
O 0.60 49 22.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1336
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565122 -3.043751 -5.627776 0.000022 0.000012 -0.000030
2 C -3.104147 -2.097949 -3.232184 0.000155 0.000026 0.000055
3 C -5.497920 -2.343918 -2.188284 -0.000128 -0.000028 0.000037
4 C -6.250941 -0.992908 0.111265 0.000145 -0.000137 0.000059
5 H -7.650681 -2.046883 1.211515 -0.000035 0.000029 -0.000006
6 C -4.025839 -0.426763 1.693894 -0.000036 0.000094 0.000126
7 C -1.607185 -0.290472 0.715314 0.000085 -0.000041 0.000030
8 C -1.165916 -1.019098 -1.859998 -0.000171 -0.000118 0.000022
9 O 1.157578 -0.644928 -3.004910 0.000168 0.000197 -0.000050
10 C 3.131044 0.151147 -1.667661 -0.000065 -0.000175 0.000150
11 C 5.397023 0.416135 -3.027187 0.000036 0.000093 -0.000030
12 C 7.540360 1.211203 -1.792962 -0.000015 -0.000000 0.000078
13 C 7.477784 1.757041 0.795733 0.000044 0.000017 -0.000094
14 C 5.240466 1.501687 2.143867 -0.000145 -0.000076 0.000024
15 C 2.979864 0.691416 0.957504 0.000191 0.000069 -0.000105
16 C 0.529647 0.449545 2.267178 -0.000209 0.000003 0.000094
17 O 0.298311 0.871383 4.576576 0.000020 0.000040 -0.000114
18 O 5.209935 2.046090 4.667357 0.000009 -0.000023 -0.000036
19 O -4.535032 0.027635 4.198762 0.000125 -0.000034 -0.000164
20 O -7.690578 1.447261 -0.571026 -0.000037 0.000072 -0.000026
21 H -4.154620 -3.166237 -6.497055 -0.000036 -0.000016 -0.000008
22 H -6.884561 -3.498158 -3.158694 -0.000039 -0.000016 -0.000014
23 H 5.387877 -0.026403 -5.019652 0.000002 -0.000013 0.000005
24 H 9.295120 1.414875 -2.823854 -0.000019 -0.000011 0.000017
25 H 9.170120 2.379907 1.767214 -0.000015 0.000002 -0.000020
26 H 6.885251 2.579841 5.130250 -0.000002 -0.000001 -0.000011
27 H -2.880388 0.413436 4.962746 -0.000042 -0.000001 -0.000017
28 H -8.034290 2.277709 1.016779 -0.000007 0.000037 0.000030
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 316.68 |
----------------------------------------
| WALL | 0.15 | 317.53 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -952.45983226 0.0D+00 0.00021 0.00008 0.00000 0.00000 6946.6
ok ok ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 28
No. of electrons : 136
Alpha electrons : 68
Beta electrons : 68
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: 641
number of shells: 263
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.
--- ---------- --------- --------- ---------
O 0.60 49 22.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1336
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 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03267E-07
Largest S eigenvalue : 9.02365E-06
!! The overlap matrix has 12 vectors deemed linearly dependent with
eigenvalues:
1.03D-07 1.75D-07 2.70D-07 3.21D-07 6.55D-07 1.20D-06 1.62D-06 2.55D-06
3.42D-06 4.97D-06 6.57D-06 9.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Time after variat. SCF: 6962.1
Time prior to 1st pass: 6962.3
Grid integrated density: 135.999842901259
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62079014
Stack Space remaining (MW): 62.25 62254876
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -952.4598298548 -2.38D+03 5.75D-05 2.43D-05 7123.0
Grid integrated density: 135.999842923823
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -952.4598292725 5.82D-07 1.75D-05 3.59D-05 7283.9
Grid integrated density: 135.999842923592
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -952.4598324824 -3.21D-06 8.63D-06 1.26D-05 7442.4
Grid integrated density: 135.999842923763
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -952.4598342313 -1.75D-06 2.18D-06 1.09D-06 7603.5
Grid integrated density: 135.999842924358
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -952.4598343431 -1.12D-07 6.14D-07 1.21D-07 7764.5
Total DFT energy = -952.459834343112
One electron energy = -4146.102787822702
Coulomb energy = 1896.655429835631
Exchange-Corr. energy = -125.854744363802
Nuclear repulsion energy = 1422.842268007762
Numeric. integr. density = 135.999842924358
Total iterative time = 802.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906792D+01
MO Center= 6.1D-01, -3.4D-01, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552797 9 O s 215 0.462804 9 O s
223 0.062447 9 O s 426 -0.025050 16 C s
Vector 2 Occ=2.000000D+00 E=-1.906318D+01
MO Center= 2.8D+00, 1.1D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
475 0.552719 18 O s 476 0.463191 18 O s
484 0.041964 18 O s
Vector 3 Occ=2.000000D+00 E=-1.902458D+01
MO Center= -1.4D+00, -1.6D+00, -3.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552719 1 O s 2 0.463235 1 O s
10 0.040021 1 O s
Vector 4 Occ=2.000000D+00 E=-1.899987D+01
MO Center= -2.4D+00, 1.5D-02, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 0.552731 19 O s 505 0.463146 19 O s
513 0.043220 19 O s
Vector 5 Occ=2.000000D+00 E=-1.897726D+01
MO Center= 1.6D-01, 4.6D-01, 2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 0.552715 17 O s 447 0.463154 17 O s
455 0.054896 17 O s 429 -0.031325 16 C pz
426 0.030231 16 C s
Vector 6 Occ=2.000000D+00 E=-1.896291D+01
MO Center= -4.1D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.552706 20 O s 534 0.463293 20 O s
542 0.036027 20 O s
Vector 7 Occ=2.000000D+00 E=-1.014837D+01
MO Center= 2.8D+00, 7.9D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.565315 14 C s 360 0.452671 14 C s
368 0.046772 14 C s 364 0.036364 14 C s
Vector 8 Occ=2.000000D+00 E=-1.013961D+01
MO Center= 1.7D+00, 8.1D-02, -8.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565315 10 C s 244 0.452529 10 C s
252 0.056494 10 C s 248 0.031463 10 C s
Vector 9 Occ=2.000000D+00 E=-1.013552D+01
MO Center= 2.8D-01, 2.4D-01, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 0.565320 16 C s 418 0.452725 16 C s
422 0.036116 16 C s 368 0.033629 14 C s
426 0.031207 16 C s 398 -0.030030 15 C px
252 0.026556 10 C s 136 0.026200 6 C s
Vector 10 Occ=2.000000D+00 E=-1.008783D+01
MO Center= -1.6D+00, -1.1D+00, -1.7D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564942 2 C s 31 0.452368 2 C s
39 0.058840 2 C s 35 0.033775 2 C s
Vector 11 Occ=2.000000D+00 E=-1.008723D+01
MO Center= 4.0D+00, 6.4D-01, -9.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.564976 12 C s 302 0.452614 12 C s
310 0.048209 12 C s 314 -0.044419 12 C s
306 0.037429 12 C s 256 0.035123 10 C s
Vector 12 Occ=2.000000D+00 E=-1.008144D+01
MO Center= -3.1D+00, -4.8D-01, 1.7D-01, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.525589 4 C s 89 0.420917 4 C s
127 0.208291 6 C s 128 0.166768 6 C s
97 0.060425 4 C s 93 0.029712 4 C s
194 0.025695 8 C s
Vector 13 Occ=2.000000D+00 E=-1.008096D+01
MO Center= -2.3D+00, -2.7D-01, 7.8D-01, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.525530 6 C s 128 0.420747 6 C s
88 -0.208383 4 C s 89 -0.166902 4 C s
136 0.047880 6 C s 132 0.031744 6 C s
426 0.025333 16 C s
Vector 14 Occ=2.000000D+00 E=-1.007889D+01
MO Center= -6.2D-01, -5.4D-01, -9.9D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.564963 8 C s 186 0.452098 8 C s
194 0.049942 8 C s 190 0.034182 8 C s
168 -0.025971 7 C pz
Vector 15 Occ=2.000000D+00 E=-1.007554D+01
MO Center= 1.6D+00, 3.7D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.565225 15 C s 389 0.452443 15 C s
393 0.041283 15 C s 397 0.033638 15 C s
314 -0.026563 12 C s
Vector 16 Occ=2.000000D+00 E=-1.007300D+01
MO Center= 4.0D+00, 9.3D-01, 4.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.565058 13 C s 331 0.452579 13 C s
339 0.041906 13 C s 335 0.039799 13 C s
252 0.031747 10 C s
Vector 17 Occ=2.000000D+00 E=-1.006966D+01
MO Center= 2.9D+00, 2.2D-01, -1.6D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.565063 11 C s 273 0.452551 11 C s
277 0.039863 11 C s 281 0.037354 11 C s
368 0.031264 14 C s
Vector 18 Occ=2.000000D+00 E=-1.004089D+01
MO Center= -8.5D-01, -1.5D-01, 3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565194 7 C s 157 0.452418 7 C s
165 0.045130 7 C s 161 0.037315 7 C s
Vector 19 Occ=2.000000D+00 E=-1.001393D+01
MO Center= -2.9D+00, -1.2D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565201 3 C s 60 0.452697 3 C s
68 0.051884 3 C s 64 0.035498 3 C s
Vector 20 Occ=2.000000D+00 E=-9.845763D-01
MO Center= 6.4D-01, -2.9D-01, -1.3D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.495755 9 O s 223 0.347739 9 O s
215 -0.167845 9 O s 248 0.140608 10 C s
214 -0.108571 9 O s 190 0.100786 8 C s
222 0.073095 9 O pz 166 0.068228 7 C px
244 -0.064948 10 C s 398 -0.064280 15 C px
Vector 21 Occ=2.000000D+00 E=-9.706075D-01
MO Center= 2.9D+00, 1.1D+00, 2.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 0.501973 18 O s 484 0.351891 18 O s
476 -0.170577 18 O s 364 0.140345 14 C s
368 0.132153 14 C s 475 -0.110545 18 O s
612 0.089361 26 H s 371 -0.085316 14 C pz
397 -0.078182 15 C s 339 -0.070280 13 C s
Vector 22 Occ=2.000000D+00 E=-9.218772D-01
MO Center= -1.5D+00, -1.5D+00, -2.8D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506967 1 O s 10 0.359924 1 O s
2 -0.172406 1 O s 39 0.154971 2 C s
35 0.120637 2 C s 1 -0.111736 1 O s
194 -0.106776 8 C s 562 0.092419 21 H s
42 0.085456 2 C pz 68 -0.072644 3 C s
Vector 23 Occ=2.000000D+00 E=-9.158649D-01
MO Center= -1.1D+00, 1.7D-01, 2.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
509 0.363939 19 O s 451 0.304438 17 O s
513 0.260759 19 O s 455 0.239817 17 O s
422 0.136365 16 C s 505 -0.123999 19 O s
132 0.108179 6 C s 168 0.108346 7 C pz
447 -0.105809 17 O s 194 0.082325 8 C s
Vector 24 Occ=2.000000D+00 E=-8.894893D-01
MO Center= -9.0D-01, 2.2D-01, 2.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 0.355840 17 O s 509 -0.342211 19 O s
455 0.274054 17 O s 513 -0.236726 19 O s
422 0.151350 16 C s 447 -0.122853 17 O s
505 0.116287 19 O s 132 -0.100773 6 C s
426 0.096018 16 C s 252 0.080538 10 C s
Vector 25 Occ=2.000000D+00 E=-8.373862D-01
MO Center= -3.9D+00, 6.4D-01, -6.3D-02, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 0.506295 20 O s 542 0.351450 20 O s
534 -0.171661 20 O s 93 0.150002 4 C s
533 -0.111399 20 O s 632 0.097442 28 H s
509 -0.083591 19 O s 541 0.069737 20 O pz
513 -0.064397 19 O s 633 0.063474 28 H s
Vector 26 Occ=2.000000D+00 E=-7.544295D-01
MO Center= 2.8D+00, 4.8D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.229444 12 C s 277 0.205867 11 C s
335 0.199378 13 C s 248 0.188413 10 C s
364 0.180614 14 C s 393 0.174322 15 C s
397 0.103549 15 C s 480 -0.095607 18 O s
281 0.092452 11 C s 223 -0.088975 9 O s
Vector 27 Occ=2.000000D+00 E=-7.031609D-01
MO Center= -1.1D+00, -4.1D-01, -3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.238720 7 C s 190 0.224266 8 C s
35 0.172806 2 C s 64 0.149027 3 C s
132 0.148357 6 C s 194 0.141869 8 C s
93 0.118406 4 C s 157 -0.091825 7 C s
422 0.090736 16 C s 538 -0.087649 20 O s
Vector 28 Occ=2.000000D+00 E=-6.673623D-01
MO Center= 2.0D+00, 3.5D-01, -8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 0.276879 15 C s 306 -0.229486 12 C s
335 -0.162864 13 C s 422 0.139199 16 C s
248 0.135691 10 C s 397 0.127793 15 C s
277 -0.124855 11 C s 451 -0.107234 17 O s
389 -0.105619 15 C s 455 -0.106131 17 O s
Vector 29 Occ=2.000000D+00 E=-6.475697D-01
MO Center= 1.7D+00, 2.7D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.237094 11 C s 364 -0.218619 14 C s
335 -0.211384 13 C s 248 0.186727 10 C s
252 0.134332 10 C s 93 0.107893 4 C s
480 0.102793 18 O s 64 0.101915 3 C s
220 0.102313 9 O px 132 0.100553 6 C s
Vector 30 Occ=2.000000D+00 E=-6.171910D-01
MO Center= -8.5D-01, -3.0D-01, -1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.228642 3 C s 161 -0.225718 7 C s
93 0.198805 4 C s 364 0.135113 14 C s
422 -0.134198 16 C s 306 -0.125358 12 C s
35 0.124033 2 C s 68 0.102825 3 C s
165 -0.092225 7 C s 190 -0.091117 8 C s
Vector 31 Occ=2.000000D+00 E=-5.923300D-01
MO Center= -5.5D-01, -3.1D-01, -4.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237334 2 C s 132 -0.216400 6 C s
93 -0.163193 4 C s 190 0.159945 8 C s
335 -0.154387 13 C s 194 0.135285 8 C s
277 0.113258 11 C s 161 -0.111639 7 C s
509 0.101859 19 O s 393 0.092271 15 C s
Vector 32 Occ=2.000000D+00 E=-5.400310D-01
MO Center= 7.8D-01, 7.9D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.190364 4 C s 306 0.182425 12 C s
248 -0.147692 10 C s 335 -0.143591 13 C s
165 -0.138857 7 C s 220 -0.127653 9 O px
35 -0.124580 2 C s 393 0.117380 15 C s
161 -0.111039 7 C s 397 0.106040 15 C s
Vector 33 Occ=2.000000D+00 E=-5.386568D-01
MO Center= 9.5D-01, 1.5D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.196342 14 C s 64 -0.171620 3 C s
132 0.159837 6 C s 277 0.148191 11 C s
422 -0.146934 16 C s 306 -0.112726 12 C s
483 -0.100046 18 O pz 394 0.097199 15 C px
335 -0.094671 13 C s 339 -0.078856 13 C s
Vector 34 Occ=2.000000D+00 E=-5.045445D-01
MO Center= 9.4D-01, 2.0D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.148243 3 C s 483 -0.145303 18 O pz
400 0.131857 15 C pz 248 -0.123012 10 C s
364 0.112832 14 C s 422 0.110790 16 C s
481 -0.110116 18 O px 487 -0.108933 18 O pz
396 0.103049 15 C pz 194 -0.101786 8 C s
Vector 35 Occ=2.000000D+00 E=-4.744187D-01
MO Center= -2.5D-01, -3.3D-01, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.167947 2 C s 132 0.168153 6 C s
220 0.128638 9 O px 9 0.125084 1 O pz
68 -0.116014 3 C s 197 -0.108337 8 C pz
64 -0.107725 3 C s 224 0.105539 9 O px
277 -0.104360 11 C s 306 0.100842 12 C s
Vector 36 Occ=2.000000D+00 E=-4.603218D-01
MO Center= 7.4D-01, 9.1D-03, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.233589 16 C s 277 0.140247 11 C s
306 -0.127387 12 C s 451 -0.114220 17 O s
455 -0.104597 17 O s 9 0.097042 1 O pz
394 -0.091651 15 C px 93 0.090292 4 C s
162 0.088765 7 C px 338 0.085768 13 C pz
Vector 37 Occ=2.000000D+00 E=-4.402934D-01
MO Center= -1.3D-02, -8.1D-02, 9.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.175062 8 C s 252 0.135745 10 C s
168 -0.131479 7 C pz 132 -0.128932 6 C s
93 0.128158 4 C s 164 -0.125514 7 C pz
219 -0.118942 9 O s 64 -0.114242 3 C s
223 -0.108507 9 O s 367 0.097986 14 C pz
Vector 38 Occ=2.000000D+00 E=-4.210472D-01
MO Center= -1.2D+00, -4.6D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.144345 1 O pz 93 0.127971 4 C s
165 0.125604 7 C s 314 0.115004 12 C s
512 0.114101 19 O pz 7 0.112314 1 O px
563 -0.110183 21 H s 13 0.107395 1 O pz
5 0.098493 1 O pz 423 -0.098210 16 C px
Vector 39 Occ=2.000000D+00 E=-4.044570D-01
MO Center= 4.8D-01, 1.1D-01, 4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 -0.140859 18 O pz 166 0.136154 7 C px
396 -0.133456 15 C pz 248 0.126856 10 C s
512 -0.119102 19 O pz 222 0.109929 9 O pz
367 0.108504 14 C pz 487 -0.099910 18 O pz
479 -0.096051 18 O pz 136 0.094733 6 C s
Vector 40 Occ=2.000000D+00 E=-3.935822D-01
MO Center= 2.5D+00, 3.9D-01, -3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.163496 12 C pz 249 0.146176 10 C px
278 -0.136624 11 C px 364 -0.126869 14 C s
481 -0.120281 18 O px 305 0.116944 12 C pz
484 0.117503 18 O s 338 -0.113722 13 C pz
245 0.101402 10 C px 274 -0.099001 11 C px
Vector 41 Occ=2.000000D+00 E=-3.824139D-01
MO Center= 2.0D+00, 3.9D-01, 2.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
603 0.158218 25 H s 336 0.150925 13 C px
220 -0.123637 9 O px 602 0.111867 25 H s
332 0.108795 13 C px 393 0.101188 15 C s
168 0.099812 7 C pz 132 0.096173 6 C s
307 0.095354 12 C px 162 -0.094498 7 C px
Vector 42 Occ=2.000000D+00 E=-3.559527D-01
MO Center= 1.5D-02, -1.9D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.118039 8 C pz 483 0.115913 18 O pz
422 -0.109521 16 C s 9 0.108604 1 O pz
573 0.095380 22 H s 280 -0.090847 11 C pz
487 0.090457 18 O pz 161 0.089391 7 C s
365 -0.088537 14 C px 394 0.087686 15 C px
Vector 43 Occ=2.000000D+00 E=-3.479103D-01
MO Center= 6.7D-01, -8.7D-02, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.188839 9 O py 225 0.164063 9 O py
217 0.128748 9 O py 250 0.113683 10 C py
192 0.107126 8 C py 403 -0.087970 15 C py
9 0.085408 1 O pz 307 -0.084711 12 C px
38 -0.083208 2 C pz 168 -0.082681 7 C pz
Vector 44 Occ=2.000000D+00 E=-3.451136D-01
MO Center= 6.9D-01, 1.4D-01, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.130128 12 C px 221 0.125099 9 O py
423 -0.121877 16 C px 225 0.109763 9 O py
593 0.107908 24 H s 512 -0.097923 19 O pz
135 0.094141 6 C pz 303 0.092188 12 C px
394 0.091193 15 C px 94 -0.090640 4 C px
Vector 45 Occ=2.000000D+00 E=-3.341667D-01
MO Center= -2.8D+00, 2.5D-01, 8.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 0.169759 20 O py 541 0.166551 20 O pz
633 0.162528 28 H s 542 -0.141732 20 O s
97 0.128140 4 C s 544 0.126166 20 O py
95 -0.119802 4 C py 632 0.118966 28 H s
537 0.117695 20 O pz 536 0.116444 20 O py
Vector 46 Occ=2.000000D+00 E=-3.267047D-01
MO Center= -1.4D+00, -6.3D-01, -6.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.155848 1 O px 10 0.144212 1 O s
65 -0.137733 3 C px 35 -0.131702 2 C s
11 0.113706 1 O px 3 0.109605 1 O px
6 0.109930 1 O s 36 0.103302 2 C px
64 0.098981 3 C s 573 0.096544 22 H s
Vector 47 Occ=2.000000D+00 E=-3.117026D-01
MO Center= 8.3D-01, 2.3D-01, 5.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
454 0.132626 17 O pz 481 -0.130550 18 O px
425 -0.105945 16 C pz 485 -0.101576 18 O px
455 0.099096 17 O s 482 0.096997 18 O py
458 0.096079 17 O pz 450 0.093866 17 O pz
484 0.092950 18 O s 249 -0.091139 10 C px
Vector 48 Occ=2.000000D+00 E=-3.086791D-01
MO Center= 1.5D+00, 4.3D-01, 7.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.232529 18 O py 486 0.201563 18 O py
221 -0.162699 9 O py 478 0.158873 18 O py
366 0.147171 14 C py 225 -0.142172 9 O py
217 -0.110364 9 O py 362 0.096445 14 C py
454 -0.085910 17 O pz 370 0.082888 14 C py
Vector 49 Occ=2.000000D+00 E=-3.024281D-01
MO Center= 8.9D-01, 3.1D-01, 9.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
454 0.229284 17 O pz 455 0.222479 17 O s
425 -0.168809 16 C pz 450 0.163331 17 O pz
458 0.158403 17 O pz 222 -0.156357 9 O pz
451 0.148775 17 O s 226 -0.132423 9 O pz
421 -0.115384 16 C pz 484 -0.110868 18 O s
Vector 50 Occ=2.000000D+00 E=-2.998277D-01
MO Center= -1.2D+00, -4.3D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.165342 4 C px 7 0.153491 1 O px
10 0.125865 1 O s 118 -0.119759 5 H s
11 0.117834 1 O px 90 0.112593 4 C px
3 0.108122 1 O px 6 0.106501 1 O s
133 -0.096257 6 C px 117 -0.093796 5 H s
Vector 51 Occ=2.000000D+00 E=-2.861487D-01
MO Center= 2.4D+00, 4.1D-01, -1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.147379 12 C pz 603 -0.140857 25 H s
338 -0.137264 13 C pz 280 -0.120961 11 C pz
602 -0.112085 25 H s 278 -0.108391 11 C px
583 0.108829 23 H s 336 -0.107033 13 C px
305 0.102007 12 C pz 604 -0.098819 25 H s
Vector 52 Occ=2.000000D+00 E=-2.776456D-01
MO Center= -7.7D-01, 5.3D-02, 9.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.175711 17 O py 424 0.165656 16 C py
457 0.152559 17 O py 511 0.145158 19 O py
515 0.128746 19 O py 449 0.119915 17 O py
134 0.115193 6 C py 420 0.110251 16 C py
163 0.104207 7 C py 428 0.100798 16 C py
Vector 53 Occ=2.000000D+00 E=-2.700295D-01
MO Center= 1.0D+00, 1.8D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.174017 18 O px 484 -0.149377 18 O s
365 -0.132285 14 C px 485 0.131369 18 O px
8 -0.121655 1 O py 477 0.121596 18 O px
222 0.109910 9 O pz 12 -0.107243 1 O py
369 -0.104517 14 C px 613 0.100336 26 H s
Vector 54 Occ=2.000000D+00 E=-2.635972D-01
MO Center= -9.2D-01, -7.7D-01, -1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.251888 1 O py 12 0.220774 1 O py
4 0.172822 1 O py 37 0.121723 2 C py
38 -0.099821 2 C pz 45 0.092995 2 C py
166 0.092706 7 C px 540 0.092962 20 O py
426 -0.087319 16 C s 222 0.081626 9 O pz
Vector 55 Occ=2.000000D+00 E=-2.563950D-01
MO Center= 4.5D-01, 1.0D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.144357 19 O px 255 0.140533 10 C pz
514 -0.118065 19 O px 222 -0.110783 9 O pz
251 0.105158 10 C pz 483 -0.105647 18 O pz
506 -0.100704 19 O px 513 0.099242 19 O s
453 -0.094651 17 O py 487 -0.094062 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.498278D-01
MO Center= -1.2D+00, 3.0D-02, 7.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.162070 6 C px 104 0.159122 4 C pz
453 -0.158235 17 O py 457 -0.138607 17 O py
72 0.128873 3 C s 511 0.125326 19 O py
424 -0.123089 16 C py 510 0.118325 19 O px
541 0.111885 20 O pz 515 0.111319 19 O py
Vector 57 Occ=2.000000D+00 E=-2.342723D-01
MO Center= 6.3D-01, -9.8D-02, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.152181 18 O py 486 0.137431 18 O py
308 -0.131091 12 C py 36 -0.126859 2 C px
279 -0.123383 11 C py 7 0.111212 1 O px
141 0.110556 6 C px 478 0.104137 18 O py
65 0.100475 3 C px 312 -0.100490 12 C py
Vector 58 Occ=2.000000D+00 E=-2.250297D-01
MO Center= -4.9D-01, -1.3D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.129071 12 C py 511 0.119131 19 O py
515 0.107888 19 O py 36 -0.103424 2 C px
221 -0.098935 9 O py 312 0.098073 12 C py
482 -0.097156 18 O py 573 -0.092372 22 H s
133 0.091435 6 C px 94 -0.090286 4 C px
Vector 59 Occ=2.000000D+00 E=-2.206880D-01
MO Center= -1.6D+00, -6.0D-01, -3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.173917 19 O py 515 0.158484 19 O py
7 -0.149739 1 O px 8 -0.140872 1 O py
11 -0.130051 1 O px 12 -0.129278 1 O py
67 0.120130 3 C pz 507 0.119164 19 O py
510 -0.117948 19 O px 9 0.107118 1 O pz
Vector 60 Occ=2.000000D+00 E=-2.175432D-01
MO Center= -8.1D-01, -2.8D-01, -3.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.204729 9 O pz 226 0.177408 9 O pz
510 -0.151814 19 O px 197 -0.142444 8 C pz
218 0.142383 9 O pz 164 0.140990 7 C pz
193 -0.135849 8 C pz 514 -0.136148 19 O px
137 0.131341 6 C px 512 0.126818 19 O pz
Vector 61 Occ=2.000000D+00 E=-1.933874D-01
MO Center= -3.3D+00, 2.1D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
541 0.257105 20 O pz 545 0.213127 20 O pz
141 0.200499 6 C px 537 0.180086 20 O pz
542 -0.179583 20 O s 104 0.175634 4 C pz
511 -0.175705 19 O py 515 -0.159467 19 O py
96 -0.146826 4 C pz 538 -0.128987 20 O s
Vector 62 Occ=2.000000D+00 E=-1.599451D-01
MO Center= -6.5D-03, -2.8D-01, -5.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.171534 1 O py 12 0.162711 1 O py
192 -0.156516 8 C py 163 -0.146875 7 C py
250 0.136154 10 C py 196 -0.132121 8 C py
511 0.127772 19 O py 167 -0.120672 7 C py
515 0.120777 19 O py 4 0.118052 1 O py
Vector 63 Occ=2.000000D+00 E=-1.436644D-01
MO Center= 1.7D+00, 4.4D-01, 6.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
395 0.223149 15 C py 453 -0.194562 17 O py
457 -0.182187 17 O py 399 0.177233 15 C py
391 0.145522 15 C py 403 0.140827 15 C py
449 -0.133833 17 O py 482 -0.134424 18 O py
308 -0.131133 12 C py 486 -0.128555 18 O py
Vector 64 Occ=2.000000D+00 E=-1.356851D-01
MO Center= -2.0D+00, 4.9D-01, 8.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.255688 17 O px 456 0.256373 17 O px
539 0.243496 20 O px 543 0.234535 20 O px
448 0.178840 17 O px 535 0.169418 20 O px
97 -0.167595 4 C s 427 -0.163155 16 C px
540 0.163601 20 O py 544 0.152615 20 O py
Vector 65 Occ=2.000000D+00 E=-1.220703D-01
MO Center= -1.1D+00, 3.7D-01, 7.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 0.231242 17 O px 452 0.229980 17 O px
539 -0.199303 20 O px 543 -0.191011 20 O px
448 0.161015 17 O px 427 -0.140300 16 C px
535 -0.138559 20 O px 97 0.128080 4 C s
540 -0.126359 20 O py 544 -0.121462 20 O py
Vector 66 Occ=2.000000D+00 E=-1.205216D-01
MO Center= 1.2D+00, 3.6D-01, 3.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.167481 11 C py 337 -0.168188 13 C py
341 -0.161424 13 C py 283 0.151674 11 C py
221 -0.138872 9 O py 225 -0.135859 9 O py
539 -0.132681 20 O px 543 -0.126638 20 O px
482 0.123604 18 O py 486 0.121080 18 O py
Vector 67 Occ=2.000000D+00 E=-8.461581D-02
MO Center= -1.7D+00, -7.9D-01, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.167951 2 C py 66 -0.167634 3 C py
163 0.168195 7 C py 41 -0.163553 2 C py
12 0.161777 1 O py 8 0.160777 1 O py
171 0.155427 7 C py 70 -0.145080 3 C py
71 0.145165 3 C pz 167 0.134329 7 C py
Vector 68 Occ=2.000000D+00 E=-7.210773D-03
MO Center= -1.6D+00, -4.3D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.221101 6 C py 196 0.219259 8 C py
200 0.212973 8 C py 75 0.209145 3 C pz
192 0.203827 8 C py 134 -0.189363 6 C py
403 0.168042 15 C py 171 -0.153565 7 C py
70 -0.148617 3 C py 120 -0.145485 5 H s
Vector 69 Occ=0.000000D+00 E= 5.736427D-02
MO Center= 1.2D+00, 2.1D-01, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.313579 12 C py 104 0.254209 4 C pz
428 0.237230 16 C py 312 0.228688 12 C py
73 -0.225931 3 C px 199 -0.212311 8 C px
370 -0.201269 14 C py 74 0.200107 3 C py
46 0.187558 2 C pz 424 0.187295 16 C py
Vector 70 Occ=0.000000D+00 E= 6.304636D-02
MO Center= 5.6D+00, 1.5D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.644229 12 C s 605 -3.569147 25 H s
344 2.333506 13 C px 256 -2.113853 10 C s
343 1.823316 13 C s 595 -1.800820 24 H s
286 -1.737198 11 C px 402 1.725572 15 C px
72 1.570644 3 C s 317 -1.519180 12 C pz
Vector 71 Occ=0.000000D+00 E= 7.987382D-02
MO Center= 5.1D+00, 9.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
595 4.775500 24 H s 315 -3.248253 12 C px
317 1.771775 12 C pz 375 1.729127 14 C pz
585 1.437996 23 H s 615 -1.402012 26 H s
344 1.392711 13 C px 605 -1.361113 25 H s
201 -0.972163 8 C pz 314 -0.887322 12 C s
Vector 72 Occ=0.000000D+00 E= 9.054056D-02
MO Center= -2.6D+00, -2.0D+00, -3.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 2.929064 22 H s 565 1.988874 21 H s
73 1.823861 3 C px 46 1.806328 2 C pz
74 1.612091 3 C py 585 1.592168 23 H s
199 1.490208 8 C px 170 1.437953 7 C px
288 1.313492 11 C pz 43 -1.215503 2 C s
Vector 73 Occ=0.000000D+00 E= 9.826152D-02
MO Center= 2.1D+00, 5.0D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.936446 13 C py 258 0.648686 10 C py
120 -0.595660 5 H s 431 -0.529231 16 C px
72 0.518593 3 C s 403 -0.428764 15 C py
635 -0.409304 28 H s 75 0.378304 3 C pz
402 0.378467 15 C px 170 0.376224 7 C px
Vector 74 Occ=0.000000D+00 E= 1.026629D-01
MO Center= 3.4D+00, 3.7D-01, -1.3D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.940821 12 C s 585 -5.605164 23 H s
288 -5.324192 11 C pz 605 4.955651 25 H s
256 -3.526321 10 C s 344 -3.353914 13 C px
259 3.181501 10 C pz 286 -2.558196 11 C px
375 2.520424 14 C pz 404 -2.531747 15 C pz
Vector 75 Occ=0.000000D+00 E= 1.071389D-01
MO Center= -3.4D+00, -3.0D-01, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.103087 5 H s 101 -2.038512 4 C s
102 1.637597 4 C px 314 -1.608051 12 C s
141 1.545219 6 C px 140 -1.391002 6 C s
72 -1.346365 3 C s 635 1.329682 28 H s
46 -1.316752 2 C pz 565 -1.310519 21 H s
Vector 76 Occ=0.000000D+00 E= 1.193814D-01
MO Center= -1.3D+00, 3.4D-01, 2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 3.717171 22 H s 314 3.375968 12 C s
199 3.249098 8 C px 75 2.907085 3 C pz
256 -2.778090 10 C s 605 -2.684192 25 H s
346 2.490773 13 C pz 72 2.178918 3 C s
74 1.889189 3 C py 73 1.846032 3 C px
Vector 77 Occ=0.000000D+00 E= 1.228428D-01
MO Center= 1.7D+00, 1.1D-01, -6.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
605 5.256291 25 H s 595 -5.210861 24 H s
314 -5.114796 12 C s 256 4.809791 10 C s
315 4.468865 12 C px 585 3.615232 23 H s
199 -3.312436 8 C px 575 -3.315496 22 H s
72 -3.219327 3 C s 344 -3.143168 13 C px
Vector 78 Occ=0.000000D+00 E= 1.272376D-01
MO Center= 3.6D-01, -1.2D-01, -5.3D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.121160 12 C px 256 5.069916 10 C s
595 -5.040657 24 H s 585 4.366928 23 H s
343 -4.193237 13 C s 605 4.199728 25 H s
314 -3.875391 12 C s 288 3.644140 11 C pz
286 3.469536 11 C px 285 3.337373 11 C s
Vector 79 Occ=0.000000D+00 E= 1.328382D-01
MO Center= -2.2D-01, -1.6D-01, 1.1D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.642918 12 C s 256 3.443598 10 C s
346 -2.858179 13 C pz 375 2.654233 14 C pz
73 -2.561701 3 C px 103 2.530794 4 C py
575 -2.410373 22 H s 199 -2.394347 8 C px
625 2.343815 27 H s 120 2.321519 5 H s
Vector 80 Occ=0.000000D+00 E= 1.398558D-01
MO Center= -8.7D-01, -3.3D-01, 2.0D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 5.900151 22 H s 120 -4.583434 5 H s
73 3.052578 3 C px 74 3.009773 3 C py
256 2.575421 10 C s 75 2.445618 3 C pz
102 -2.330278 4 C px 103 -2.195591 4 C py
286 2.186726 11 C px 72 -2.132960 3 C s
Vector 81 Occ=0.000000D+00 E= 1.421176D-01
MO Center= 3.0D+00, 9.3D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.892604 8 C px 314 1.881297 12 C s
73 1.768501 3 C px 432 -1.740357 16 C py
103 -1.670172 4 C py 170 -1.612369 7 C px
120 -1.571572 5 H s 140 1.541825 6 C s
403 1.491000 15 C py 256 -1.275410 10 C s
Vector 82 Occ=0.000000D+00 E= 1.505571D-01
MO Center= -1.7D+00, -3.7D-01, 1.2D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 -5.121317 22 H s 120 4.821244 5 H s
141 4.027358 6 C px 72 3.999520 3 C s
314 3.821521 12 C s 625 -3.373113 27 H s
73 -3.101674 3 C px 143 3.089908 6 C pz
595 2.798613 24 H s 103 2.775212 4 C py
Vector 83 Occ=0.000000D+00 E= 1.637197D-01
MO Center= -2.7D-01, -1.4D+00, -7.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.680962 8 C px 343 -4.896868 13 C s
46 -4.703069 2 C pz 346 4.692842 13 C pz
431 -4.637558 16 C px 172 -4.610500 7 C pz
257 4.578862 10 C px 75 3.554761 3 C pz
373 -3.564375 14 C px 375 -3.512983 14 C pz
Vector 84 Occ=0.000000D+00 E= 1.684366D-01
MO Center= 4.8D+00, 1.6D+00, 2.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.268970 12 C s 256 -10.518019 10 C s
72 7.777093 3 C s 257 7.496323 10 C px
199 7.445074 8 C px 346 7.436170 13 C pz
605 -6.689325 25 H s 259 6.497954 10 C pz
286 -6.332905 11 C px 101 5.048314 4 C s
Vector 85 Occ=0.000000D+00 E= 1.755865D-01
MO Center= 2.8D+00, 7.3D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 3.933311 15 C py 258 -3.381395 10 C py
374 -2.844156 14 C py 314 -2.481155 12 C s
432 -2.196768 16 C py 256 2.057886 10 C s
287 2.002993 11 C py 402 -1.867248 15 C px
72 -1.550522 3 C s 286 1.405503 11 C px
Vector 86 Occ=0.000000D+00 E= 1.791681D-01
MO Center= -4.1D-01, -2.9D-01, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 -2.877313 13 C pz 375 2.868307 14 C pz
46 2.701839 2 C pz 285 -2.631098 11 C s
565 2.116385 21 H s 316 -2.096825 12 C py
258 -2.082658 10 C py 172 2.059780 7 C pz
605 1.987090 25 H s 199 -1.969062 8 C px
Vector 87 Occ=0.000000D+00 E= 1.810387D-01
MO Center= 2.0D+00, 4.7D-01, -8.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.711994 11 C px 314 -3.693409 12 C s
256 3.326991 10 C s 101 -3.098345 4 C s
402 -3.103666 15 C px 104 3.022544 4 C pz
199 -3.015029 8 C px 257 -2.935654 10 C px
595 2.819101 24 H s 43 2.751025 2 C s
Vector 88 Occ=0.000000D+00 E= 1.827811D-01
MO Center= 3.0D+00, 6.6D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
595 5.792507 24 H s 317 4.628254 12 C pz
343 -4.376786 13 C s 315 -3.802678 12 C px
402 -3.787781 15 C px 372 -3.363711 14 C s
286 2.863215 11 C px 346 2.709894 13 C pz
433 -2.430889 16 C pz 44 -2.278713 2 C px
Vector 89 Occ=0.000000D+00 E= 1.873908D-01
MO Center= 2.4D+00, 1.0D-02, -1.0D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -10.041201 12 C s 256 9.570337 10 C s
286 6.618521 11 C px 375 -6.404433 14 C pz
315 5.952863 12 C px 72 -5.801265 3 C s
259 -5.461363 10 C pz 595 -4.819219 24 H s
285 4.704805 11 C s 198 3.935627 8 C s
Vector 90 Occ=0.000000D+00 E= 1.882759D-01
MO Center= 1.1D-01, -3.2D-01, 1.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.120856 8 C px 104 -3.750896 4 C pz
46 3.584829 2 C pz 259 3.104142 10 C pz
45 2.819596 2 C py 171 2.676007 7 C py
140 2.655674 6 C s 101 2.314323 4 C s
459 -2.123789 17 O s 75 -2.099702 3 C pz
Vector 91 Occ=0.000000D+00 E= 1.938618D-01
MO Center= -3.7D-01, 3.8D-01, -1.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.831769 4 C px 433 2.831734 16 C pz
625 -2.735431 27 H s 120 2.560019 5 H s
345 -2.562875 13 C py 104 -2.544197 4 C pz
170 2.494145 7 C px 259 2.367615 10 C pz
605 2.349903 25 H s 402 2.313988 15 C px
Vector 92 Occ=0.000000D+00 E= 1.962904D-01
MO Center= -1.3D+00, -1.2D+00, -2.0D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 5.800623 3 C pz 74 5.735791 3 C py
575 5.605566 22 H s 199 5.449182 8 C px
346 5.325354 13 C pz 404 5.350006 15 C pz
343 -4.793976 13 C s 288 4.474707 11 C pz
605 -4.379763 25 H s 46 4.172759 2 C pz
Vector 93 Occ=0.000000D+00 E= 2.050647D-01
MO Center= 1.3D+00, -1.5D-01, -1.2D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.981202 12 C s 288 -9.343707 11 C pz
256 -8.676990 10 C s 585 -8.612079 23 H s
286 -8.274691 11 C px 605 6.590884 25 H s
344 -6.385861 13 C px 198 -6.240415 8 C s
404 -6.140122 15 C pz 259 5.993345 10 C pz
Vector 94 Occ=0.000000D+00 E= 2.061463D-01
MO Center= -1.4D+00, -2.7D-01, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.821509 12 C s 72 6.253707 3 C s
104 4.413697 4 C pz 256 -4.324506 10 C s
288 -4.306976 11 C pz 75 4.022779 3 C pz
286 -3.832769 11 C px 585 -3.302225 23 H s
344 -3.267523 13 C px 103 3.179390 4 C py
Vector 95 Occ=0.000000D+00 E= 2.081609D-01
MO Center= -1.8D+00, -2.0D-01, 3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.862621 4 C pz 72 5.127683 3 C s
120 -4.309923 5 H s 314 4.241207 12 C s
142 4.134537 6 C py 141 3.515877 6 C px
171 -3.392916 7 C py 346 3.146694 13 C pz
73 -3.062986 3 C px 343 -3.020023 13 C s
Vector 96 Occ=0.000000D+00 E= 2.123198D-01
MO Center= 4.3D-01, -3.5D-01, -4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.547281 12 C s 256 -7.077814 10 C s
288 -6.825967 11 C pz 344 -5.732168 13 C px
286 -5.124444 11 C px 259 4.931658 10 C pz
72 4.545032 3 C s 585 -4.510850 23 H s
257 4.318691 10 C px 605 4.080582 25 H s
Vector 97 Occ=0.000000D+00 E= 2.187884D-01
MO Center= -1.9D-01, 3.2D-01, -9.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.602337 2 C pz 75 -4.746085 3 C pz
199 4.591941 8 C px 257 3.941931 10 C px
201 -3.810832 8 C pz 288 -3.696119 11 C pz
141 3.582442 6 C px 317 3.383872 12 C pz
343 -3.268490 13 C s 103 -3.152284 4 C py
Vector 98 Occ=0.000000D+00 E= 2.205874D-01
MO Center= -4.8D-02, -3.7D-01, 1.8D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -5.231444 14 C py 345 4.845100 13 C py
403 4.322762 15 C py 120 4.111479 5 H s
199 4.027215 8 C px 314 -3.521620 12 C s
102 3.469285 4 C px 171 -3.383097 7 C py
142 2.846172 6 C py 200 2.606033 8 C py
Vector 99 Occ=0.000000D+00 E= 2.273629D-01
MO Center= -1.2D+00, -3.6D-01, -8.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.315674 8 C px 73 5.302341 3 C px
575 5.205620 22 H s 402 4.945589 15 C px
315 -4.902678 12 C px 344 4.905815 13 C px
74 4.343110 3 C py 431 -4.330822 16 C px
288 -3.826062 11 C pz 170 3.514189 7 C px
Vector 100 Occ=0.000000D+00 E= 2.310411D-01
MO Center= 1.3D+00, -2.5D-01, -2.8D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.751160 12 C s 256 -18.813917 10 C s
72 16.499482 3 C s 315 -15.890403 12 C px
343 12.497455 13 C s 286 -11.121579 11 C px
285 -10.919698 11 C s 141 8.842414 6 C px
595 7.942249 24 H s 259 7.527065 10 C pz
Vector 101 Occ=0.000000D+00 E= 2.339805D-01
MO Center= 1.4D-01, 9.1D-02, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.051054 12 C s 256 -9.350477 10 C s
343 9.308221 13 C s 72 8.371009 3 C s
285 -8.007911 11 C s 286 -7.985143 11 C px
141 7.352752 6 C px 74 6.025035 3 C py
315 -5.763320 12 C px 257 -5.544413 10 C px
Vector 102 Occ=0.000000D+00 E= 2.378409D-01
MO Center= -1.3D-01, 2.4D-01, -4.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 6.577825 12 C pz 314 6.019939 12 C s
199 5.901161 8 C px 595 5.344421 24 H s
372 -5.221990 14 C s 120 5.024222 5 H s
257 4.754895 10 C px 171 -4.675328 7 C py
104 -4.618304 4 C pz 256 -4.550304 10 C s
Vector 103 Occ=0.000000D+00 E= 2.407443D-01
MO Center= 1.6D+00, 7.3D-02, 7.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.294313 12 C s 256 -12.685378 10 C s
286 -9.385113 11 C px 343 8.157578 13 C s
285 -7.809475 11 C s 315 -6.779979 12 C px
72 6.257847 3 C s 375 -5.090671 14 C pz
198 -4.834039 8 C s 605 -4.737609 25 H s
Vector 104 Occ=0.000000D+00 E= 2.425493D-01
MO Center= 9.1D-01, -1.4D-01, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 10.040152 13 C s 285 -8.257017 11 C s
314 -7.016530 12 C s 372 6.840633 14 C s
315 -6.751835 12 C px 170 6.360249 7 C px
402 5.808062 15 C px 199 -5.763849 8 C px
346 -5.710729 13 C pz 141 -5.489935 6 C px
Vector 105 Occ=0.000000D+00 E= 2.449001D-01
MO Center= 3.8D-02, -5.6D-02, -3.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.383546 12 C s 72 12.103961 3 C s
141 10.167994 6 C px 172 -8.471226 7 C pz
75 8.221032 3 C pz 104 8.246836 4 C pz
256 -7.046969 10 C s 140 -6.607502 6 C s
103 6.449315 4 C py 46 -5.316404 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.509011D-01
MO Center= 2.5D-01, -3.3D-01, -8.3D-02, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 27.420794 13 C s 285 -21.947760 11 C s
317 -19.613757 12 C pz 199 -16.287658 8 C px
346 -15.189898 13 C pz 372 13.797504 14 C s
315 -11.986401 12 C px 257 -11.694485 10 C px
141 -11.627705 6 C px 286 -11.533732 11 C px
Vector 107 Occ=0.000000D+00 E= 2.554232D-01
MO Center= -1.2D-01, -6.1D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.360517 12 C s 72 7.078929 3 C s
256 -5.574621 10 C s 74 5.535102 3 C py
45 -4.787534 2 C py 104 4.630505 4 C pz
372 -4.173736 14 C s 170 3.846709 7 C px
75 3.674438 3 C pz 344 -3.544752 13 C px
Vector 108 Occ=0.000000D+00 E= 2.619755D-01
MO Center= -6.9D-01, -2.3D-01, -9.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 24.884832 10 C s 285 21.273007 11 C s
286 21.018225 11 C px 314 -20.612902 12 C s
43 19.198544 2 C s 343 -19.010685 13 C s
75 18.899953 3 C pz 104 17.660934 4 C pz
317 17.183850 12 C pz 141 16.942033 6 C px
Vector 109 Occ=0.000000D+00 E= 2.653468D-01
MO Center= -5.5D-01, -5.7D-01, -2.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.967553 12 C s 256 -11.038846 10 C s
286 -6.675296 11 C px 103 -5.985181 4 C py
43 -5.764308 2 C s 285 -5.648349 11 C s
72 5.312333 3 C s 259 5.277864 10 C pz
46 5.016418 2 C pz 201 -4.834642 8 C pz
Vector 110 Occ=0.000000D+00 E= 2.687515D-01
MO Center= -1.5D+00, -9.6D-01, 7.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.825274 3 C s 314 11.364271 12 C s
73 -10.840997 3 C px 141 10.169840 6 C px
343 10.209148 13 C s 104 9.264555 4 C pz
199 -9.114804 8 C px 257 -8.598957 10 C px
198 -8.088271 8 C s 285 -7.721816 11 C s
Vector 111 Occ=0.000000D+00 E= 2.748171D-01
MO Center= -9.5D-01, 3.1D-01, -4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.083055 12 C s 72 9.823579 3 C s
256 -7.099908 10 C s 199 6.930847 8 C px
343 -6.564813 13 C s 346 6.182964 13 C pz
257 5.876190 10 C px 372 -5.434459 14 C s
172 -4.519460 7 C pz 103 4.388528 4 C py
Vector 112 Occ=0.000000D+00 E= 2.835573D-01
MO Center= 2.4D-01, 5.6D-01, 2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.905425 12 C s 256 -11.598442 10 C s
72 8.645378 3 C s 375 -7.001856 14 C pz
286 -6.243526 11 C px 344 6.132247 13 C px
605 -5.945658 25 H s 172 -5.904153 7 C pz
346 5.151254 13 C pz 373 -5.033999 14 C px
Vector 113 Occ=0.000000D+00 E= 2.852587D-01
MO Center= -9.1D-02, -5.8D-02, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.818531 3 C s 375 -6.245851 14 C pz
256 -5.870184 10 C s 170 5.752352 7 C px
104 5.411377 4 C pz 314 5.367928 12 C s
75 4.732199 3 C pz 74 4.594023 3 C py
402 4.467959 15 C px 431 -4.227778 16 C px
Vector 114 Occ=0.000000D+00 E= 2.910202D-01
MO Center= 5.8D-02, -1.6D-01, 7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -26.880389 12 C s 256 25.400517 10 C s
286 18.005025 11 C px 285 17.750412 11 C s
343 -14.844694 13 C s 72 -12.304804 3 C s
317 12.112108 12 C pz 198 11.758403 8 C s
43 10.777545 2 C s 315 10.777941 12 C px
Vector 115 Occ=0.000000D+00 E= 2.950791D-01
MO Center= -4.6D-01, 3.6D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.715468 4 C py 104 9.504113 4 C pz
73 -9.069260 3 C px 72 9.008330 3 C s
140 -7.646359 6 C s 141 6.943643 6 C px
199 -6.599521 8 C px 75 6.315299 3 C pz
43 6.203617 2 C s 200 -5.448157 8 C py
Vector 116 Occ=0.000000D+00 E= 2.963262D-01
MO Center= -2.8D-01, -4.3D-01, -7.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.084299 3 C px 343 11.249545 13 C s
285 -11.024614 11 C s 104 -10.627767 4 C pz
256 -9.632625 10 C s 286 -8.793943 11 C px
140 8.719199 6 C s 43 -8.581224 2 C s
317 -8.129387 12 C pz 403 7.596531 15 C py
Vector 117 Occ=0.000000D+00 E= 3.053682D-01
MO Center= -3.9D-01, -4.1D-01, -7.3D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.654304 12 C s 256 -13.447406 10 C s
286 -7.227894 11 C px 257 5.642117 10 C px
259 5.460285 10 C pz 43 -5.206386 2 C s
72 5.066082 3 C s 101 5.071358 4 C s
372 -5.070952 14 C s 75 -4.934697 3 C pz
Vector 118 Occ=0.000000D+00 E= 3.081652D-01
MO Center= 1.2D+00, -7.3D-02, 7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -18.579905 13 C s 285 18.395914 11 C s
346 13.533894 13 C pz 317 11.055324 12 C pz
257 10.701774 10 C px 199 9.819761 8 C px
315 9.176598 12 C px 286 9.118004 11 C px
198 8.438222 8 C s 141 7.660289 6 C px
Vector 119 Occ=0.000000D+00 E= 3.107402D-01
MO Center= 1.1D+00, 6.8D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 23.688631 11 C s 343 -23.009742 13 C s
317 16.821369 12 C pz 256 14.972966 10 C s
286 14.613348 11 C px 104 13.339554 4 C pz
43 12.742482 2 C s 141 12.202849 6 C px
315 12.113663 12 C px 73 -12.053059 3 C px
Vector 120 Occ=0.000000D+00 E= 3.189336D-01
MO Center= -1.3D-01, 3.9D-01, -6.1D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 29.300770 12 C s 72 26.142810 3 C s
141 19.881914 6 C px 256 -19.062545 10 C s
104 16.012969 4 C pz 286 -13.083259 11 C px
75 10.668232 3 C pz 140 -10.638257 6 C s
172 -8.309271 7 C pz 198 -8.225670 8 C s
Vector 121 Occ=0.000000D+00 E= 3.232455D-01
MO Center= -1.1D-01, -3.0D-01, 5.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.797228 10 C px 314 6.712550 12 C s
170 6.354394 7 C px 258 6.150252 10 C py
256 -5.164971 10 C s 346 4.877604 13 C pz
199 4.832728 8 C px 101 4.752623 4 C s
343 -4.425248 13 C s 141 -4.170522 6 C px
Vector 122 Occ=0.000000D+00 E= 3.287844D-01
MO Center= -3.8D-01, 4.5D-02, 1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 15.841703 3 C pz 143 13.771853 6 C pz
43 12.408300 2 C s 256 11.668056 10 C s
101 -11.303129 4 C s 257 -10.567228 10 C px
199 -9.639184 8 C px 259 -9.430481 10 C pz
140 -9.273627 6 C s 44 -9.010491 2 C px
Vector 123 Occ=0.000000D+00 E= 3.322195D-01
MO Center= 7.9D-01, 2.6D-01, 7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 42.888781 12 C s 256 -27.304572 10 C s
72 21.514753 3 C s 259 18.925585 10 C pz
286 -16.479670 11 C px 372 -15.326420 14 C s
172 -13.703226 7 C pz 199 13.176764 8 C px
141 12.877422 6 C px 257 12.382854 10 C px
Vector 124 Occ=0.000000D+00 E= 3.394572D-01
MO Center= -6.1D-02, -5.5D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.025459 13 C s 257 -8.768773 10 C px
46 8.391878 2 C pz 285 -7.878653 11 C s
171 7.597151 7 C py 317 -6.501315 12 C pz
402 6.277941 15 C px 259 -6.010801 10 C pz
372 5.524572 14 C s 72 5.225420 3 C s
Vector 125 Occ=0.000000D+00 E= 3.406556D-01
MO Center= 4.2D-01, -2.6D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 11.766204 3 C pz 72 10.801730 3 C s
141 9.993393 6 C px 140 -9.330115 6 C s
104 8.919274 4 C pz 257 -7.620116 10 C px
103 7.357858 4 C py 288 -6.753471 11 C pz
44 -6.426437 2 C px 43 6.076675 2 C s
Vector 126 Occ=0.000000D+00 E= 3.463237D-01
MO Center= -6.1D-02, 1.1D-01, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.466772 12 C s 140 8.227427 6 C s
258 7.685360 10 C py 403 -7.557170 15 C py
104 -7.204300 4 C pz 259 6.897247 10 C pz
171 6.552797 7 C py 75 -5.996277 3 C pz
286 -5.947087 11 C px 74 -5.894796 3 C py
Vector 127 Occ=0.000000D+00 E= 3.491699D-01
MO Center= -4.4D-02, 1.2D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.889626 13 C s 285 -12.130012 11 C s
286 -9.234567 11 C px 317 -8.762409 12 C pz
258 -8.246248 10 C py 314 7.850442 12 C s
256 -7.764263 10 C s 200 7.532452 8 C py
104 -6.743034 4 C pz 403 6.617322 15 C py
Vector 128 Occ=0.000000D+00 E= 3.526136D-01
MO Center= 4.7D-01, -8.2D-02, -5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.398419 12 C s 256 -14.157685 10 C s
199 13.743368 8 C px 343 -13.386659 13 C s
372 -12.933953 14 C s 257 10.623333 10 C px
172 -9.885186 7 C pz 346 9.011368 13 C pz
259 8.691040 10 C pz 141 8.168995 6 C px
Vector 129 Occ=0.000000D+00 E= 3.586390D-01
MO Center= -6.1D-01, 2.8D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 17.633770 6 C px 72 13.737673 3 C s
104 12.957091 4 C pz 314 12.009678 12 C s
75 11.485080 3 C pz 44 -9.047151 2 C px
74 7.505030 3 C py 140 -7.514836 6 C s
346 7.090378 13 C pz 46 -6.284610 2 C pz
Vector 130 Occ=0.000000D+00 E= 3.639672D-01
MO Center= 2.5D-01, -2.7D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -21.835275 12 C s 256 19.919919 10 C s
72 -17.664707 3 C s 286 13.568719 11 C px
285 10.031656 11 C s 259 -9.095782 10 C pz
315 9.070506 12 C px 141 -8.982215 6 C px
402 -7.557630 15 C px 373 7.490706 14 C px
Vector 131 Occ=0.000000D+00 E= 3.700653D-01
MO Center= 6.1D-02, -2.2D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.458872 8 C px 343 -15.024501 13 C s
346 12.308098 13 C pz 285 9.855809 11 C s
72 8.008053 3 C s 431 -7.602914 16 C px
103 7.168446 4 C py 75 7.057987 3 C pz
201 -6.985639 8 C pz 315 7.016365 12 C px
Vector 132 Occ=0.000000D+00 E= 3.726778D-01
MO Center= 3.1D-01, 4.7D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 15.475261 13 C s 285 -13.379804 11 C s
286 -12.290579 11 C px 317 -11.302234 12 C pz
256 -10.326865 10 C s 314 8.668501 12 C s
402 7.794230 15 C px 44 6.598047 2 C px
433 6.549576 16 C pz 259 6.354324 10 C pz
Vector 133 Occ=0.000000D+00 E= 3.772277D-01
MO Center= -2.1D-01, 3.6D-02, -1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.259829 12 C s 199 16.041914 8 C px
141 14.691634 6 C px 372 -12.469148 14 C s
256 -12.209280 10 C s 72 12.131266 3 C s
201 -11.806342 8 C pz 343 -11.618246 13 C s
259 10.590810 10 C pz 346 8.490874 13 C pz
Vector 134 Occ=0.000000D+00 E= 3.821603D-01
MO Center= 1.8D+00, 4.5D-01, -4.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 23.545765 13 C s 317 -20.952526 12 C pz
285 -20.093825 11 C s 346 -17.184392 13 C pz
372 16.270757 14 C s 141 -13.029801 6 C px
402 12.862251 15 C px 199 -11.916318 8 C px
314 -11.644944 12 C s 257 -11.129491 10 C px
Vector 135 Occ=0.000000D+00 E= 3.855539D-01
MO Center= 1.1D+00, 1.7D-01, 8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.410494 12 C s 199 10.950085 8 C px
259 10.678126 10 C pz 256 -10.336113 10 C s
101 8.812685 4 C s 257 8.366879 10 C px
375 7.383029 14 C pz 43 -7.343668 2 C s
403 7.110692 15 C py 140 6.350140 6 C s
Vector 136 Occ=0.000000D+00 E= 3.861173D-01
MO Center= -7.4D-01, -5.7D-01, -7.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 17.007087 8 C px 314 13.352255 12 C s
141 9.441419 6 C px 172 -8.904980 7 C pz
72 8.737080 3 C s 256 -8.639540 10 C s
317 8.357309 12 C pz 44 -8.001400 2 C px
343 -7.793605 13 C s 372 -7.558518 14 C s
Vector 137 Occ=0.000000D+00 E= 3.893101D-01
MO Center= 7.5D-01, 3.8D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.103490 3 C s 285 -12.436083 11 C s
343 12.447431 13 C s 317 -10.896335 12 C pz
314 10.648522 12 C s 402 10.589545 15 C px
286 -9.311755 11 C px 257 -8.522299 10 C px
256 -8.333411 10 C s 104 8.014202 4 C pz
Vector 138 Occ=0.000000D+00 E= 3.922333D-01
MO Center= 6.2D-01, -1.3D-01, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.914518 12 C s 256 -16.759967 10 C s
72 15.878203 3 C s 259 14.030213 10 C pz
315 -12.532233 12 C px 201 -11.708985 8 C pz
199 9.324763 8 C px 375 8.002941 14 C pz
344 7.766040 13 C px 141 7.229529 6 C px
Vector 139 Occ=0.000000D+00 E= 3.941208D-01
MO Center= -1.4D-01, 2.0D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 21.784417 13 C s 285 -19.771965 11 C s
286 -18.658527 11 C px 256 -18.436065 10 C s
314 15.078789 12 C s 317 -14.693456 12 C pz
315 -13.162216 12 C px 104 -12.640937 4 C pz
44 11.400548 2 C px 43 -11.211459 2 C s
Vector 140 Occ=0.000000D+00 E= 3.973781D-01
MO Center= -1.4D-02, -3.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 8.486839 8 C pz 344 7.239717 13 C px
252 6.231276 10 C s 259 -5.803883 10 C pz
404 5.547784 15 C pz 73 5.318941 3 C px
72 -5.263231 3 C s 343 5.283658 13 C s
172 -5.092208 7 C pz 605 -5.097013 25 H s
Vector 141 Occ=0.000000D+00 E= 4.045641D-01
MO Center= -1.5D-01, 1.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.533690 12 C s 141 8.515531 6 C px
201 -8.041180 8 C pz 46 6.840299 2 C pz
199 6.501219 8 C px 170 -5.766804 7 C px
227 -5.535851 9 O s 288 -5.184509 11 C pz
259 5.137613 10 C pz 72 5.005169 3 C s
Vector 142 Occ=0.000000D+00 E= 4.090234D-01
MO Center= -1.9D-01, -3.7D-01, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -23.171259 13 C s 199 23.016113 8 C px
257 22.561769 10 C px 285 15.772153 11 C s
317 15.351665 12 C pz 346 13.999534 13 C pz
101 13.231176 4 C s 198 10.789719 8 C s
372 -10.101968 14 C s 258 9.187236 10 C py
Vector 143 Occ=0.000000D+00 E= 4.110357D-01
MO Center= -4.9D-01, -3.0D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 17.993305 8 C px 343 -14.776409 13 C s
317 12.808199 12 C pz 285 11.160863 11 C s
286 9.058024 11 C px 172 -8.990081 7 C pz
346 8.812331 13 C pz 372 -8.429580 14 C s
198 8.075954 8 C s 44 -7.634398 2 C px
Vector 144 Occ=0.000000D+00 E= 4.175408D-01
MO Center= 1.0D+00, -7.7D-02, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -23.854603 12 C s 256 22.333833 10 C s
286 17.302646 11 C px 285 14.914711 11 C s
343 -14.080684 13 C s 72 -13.519597 3 C s
288 13.302147 11 C pz 259 -10.667711 10 C pz
315 10.213061 12 C px 585 8.203664 23 H s
Vector 145 Occ=0.000000D+00 E= 4.212677D-01
MO Center= -2.8D-01, -2.3D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.064356 12 C s 72 9.271413 3 C s
141 9.248790 6 C px 172 -8.440770 7 C pz
104 7.112861 4 C pz 256 -6.213513 10 C s
372 -6.128372 14 C s 346 6.079670 13 C pz
143 4.965756 6 C pz 343 -4.918910 13 C s
Vector 146 Occ=0.000000D+00 E= 4.259440D-01
MO Center= -2.6D-01, 1.8D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.960358 10 C px 431 -13.074573 16 C px
343 -12.610003 13 C s 314 -11.925424 12 C s
199 10.891226 8 C px 141 -10.779025 6 C px
198 10.528121 8 C s 72 -10.226630 3 C s
103 -8.877014 4 C py 404 8.504882 15 C pz
Vector 147 Occ=0.000000D+00 E= 4.289904D-01
MO Center= -7.3D-01, -5.5D-01, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.935517 12 C s 141 19.152971 6 C px
72 18.571812 3 C s 256 -14.243669 10 C s
170 -11.824868 7 C px 315 -11.251326 12 C px
372 -10.690353 14 C s 104 10.112403 4 C pz
431 9.149512 16 C px 259 8.961236 10 C pz
Vector 148 Occ=0.000000D+00 E= 4.331353D-01
MO Center= -8.7D-01, -1.3D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.806305 12 C s 72 13.090032 3 C s
141 10.960296 6 C px 104 10.215838 4 C pz
256 -10.092950 10 C s 75 9.535363 3 C pz
372 -8.493364 14 C s 431 7.906488 16 C px
199 6.798347 8 C px 201 -6.809115 8 C pz
Vector 149 Occ=0.000000D+00 E= 4.408241D-01
MO Center= -1.1D+00, -2.6D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 10.399079 10 C s 314 -8.688297 12 C s
200 -7.216892 8 C py 286 6.746890 11 C px
73 -6.559025 3 C px 141 6.528823 6 C px
101 -6.427515 4 C s 172 6.215304 7 C pz
285 5.482232 11 C s 170 -5.171455 7 C px
Vector 150 Occ=0.000000D+00 E= 4.430045D-01
MO Center= -1.8D+00, -1.5D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 14.002830 13 C s 285 -12.633653 11 C s
286 -10.204569 11 C px 72 9.979571 3 C s
170 8.951015 7 C px 256 -8.988838 10 C s
102 8.744244 4 C px 315 -8.417982 12 C px
317 -8.434218 12 C pz 314 8.023848 12 C s
Vector 151 Occ=0.000000D+00 E= 4.435531D-01
MO Center= -6.0D-01, -5.1D-01, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -18.654420 8 C px 172 17.592100 7 C pz
314 -17.323704 12 C s 256 15.717216 10 C s
72 -13.383925 3 C s 75 -10.655545 3 C pz
431 10.539655 16 C px 373 9.496825 14 C px
402 -9.530319 15 C px 346 -8.957934 13 C pz
Vector 152 Occ=0.000000D+00 E= 4.482442D-01
MO Center= -3.1D-01, 2.7D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 11.764642 11 C s 172 -10.400387 7 C pz
343 -9.672591 13 C s 346 9.328335 13 C pz
286 8.355049 11 C px 198 8.158569 8 C s
170 -7.918476 7 C px 317 7.509059 12 C pz
46 -7.154262 2 C pz 256 7.019180 10 C s
Vector 153 Occ=0.000000D+00 E= 4.541815D-01
MO Center= -5.1D-01, -2.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 13.636434 6 C px 104 11.573723 4 C pz
75 11.303883 3 C pz 72 10.116370 3 C s
143 9.030621 6 C pz 44 -8.328932 2 C px
45 -8.356385 2 C py 74 7.886825 3 C py
101 -7.547995 4 C s 172 -7.512307 7 C pz
Vector 154 Occ=0.000000D+00 E= 4.588454D-01
MO Center= -1.3D+00, -2.8D-03, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 10.941481 6 C px 343 -10.847316 13 C s
285 10.194561 11 C s 73 -9.585742 3 C px
102 8.170570 4 C px 315 8.105667 12 C px
346 7.901766 13 C pz 172 -7.474655 7 C pz
286 6.604657 11 C px 256 6.545449 10 C s
Vector 155 Occ=0.000000D+00 E= 4.609367D-01
MO Center= -1.5D+00, -4.2D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -8.830176 3 C px 141 8.431756 6 C px
72 8.116278 3 C s 103 7.738634 4 C py
199 -7.495301 8 C px 314 6.715711 12 C s
143 6.666848 6 C pz 101 -6.029294 4 C s
575 -4.923738 22 H s 104 4.835293 4 C pz
Vector 156 Occ=0.000000D+00 E= 4.652673D-01
MO Center= -5.8D-01, 3.0D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 13.111149 6 C px 172 -12.316361 7 C pz
72 9.267741 3 C s 104 9.302779 4 C pz
314 7.660239 12 C s 517 7.118314 19 O s
75 6.897152 3 C pz 140 -6.386126 6 C s
44 -5.820813 2 C px 430 -5.391911 16 C s
Vector 157 Occ=0.000000D+00 E= 4.695239D-01
MO Center= -3.5D-01, -1.1D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 11.386571 6 C px 314 11.167520 12 C s
343 -9.155341 13 C s 199 9.026517 8 C px
317 8.771962 12 C pz 372 -8.698497 14 C s
346 7.933135 13 C pz 285 7.455673 11 C s
170 -7.167066 7 C px 624 7.190634 27 H s
Vector 158 Occ=0.000000D+00 E= 4.803382D-01
MO Center= -6.4D-01, -3.3D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.170552 8 C px 343 -6.920265 13 C s
101 6.776503 4 C s 314 6.509046 12 C s
257 5.836187 10 C px 546 -5.853394 20 O s
285 5.797644 11 C s 346 5.745672 13 C pz
258 5.318391 10 C py 288 -5.292419 11 C pz
Vector 159 Occ=0.000000D+00 E= 4.821152D-01
MO Center= 3.9D-01, 2.7D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.609062 12 C s 433 10.799354 16 C pz
172 -10.677095 7 C pz 259 8.165209 10 C pz
404 -7.257442 15 C pz 372 -6.884977 14 C s
199 6.753620 8 C px 227 -6.543538 9 O s
256 -6.550945 10 C s 517 -5.469395 19 O s
Vector 160 Occ=0.000000D+00 E= 4.909624D-01
MO Center= -6.9D-01, -3.3D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 8.009489 15 C pz 143 -7.119406 6 C pz
259 -6.714723 10 C pz 199 6.554357 8 C px
431 -6.525258 16 C px 314 -6.475094 12 C s
402 6.290583 15 C px 288 6.158620 11 C pz
397 5.390045 15 C s 286 5.073815 11 C px
Vector 161 Occ=0.000000D+00 E= 4.957082D-01
MO Center= -1.6D+00, -6.0D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 17.965233 6 C px 104 10.796034 4 C pz
431 9.689994 16 C px 101 -9.021436 4 C s
170 -8.801988 7 C px 72 7.232233 3 C s
199 -6.523673 8 C px 43 6.396704 2 C s
314 6.199892 12 C s 402 -5.968802 15 C px
Vector 162 Occ=0.000000D+00 E= 4.977547D-01
MO Center= 1.2D-01, -2.8D-03, 8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 22.436906 12 C s 72 19.507476 3 C s
256 -17.950388 10 C s 141 13.363806 6 C px
259 11.778513 10 C pz 375 11.615081 14 C pz
201 -10.878616 8 C pz 199 10.359506 8 C px
315 -9.224447 12 C px 488 -7.720810 18 O s
Vector 163 Occ=0.000000D+00 E= 5.004405D-01
MO Center= 3.6D-01, 1.5D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 -15.356348 15 C px 256 14.498382 10 C s
431 14.565892 16 C px 170 -12.893418 7 C px
199 -10.524399 8 C px 72 -9.914167 3 C s
285 9.652731 11 C s 317 8.450894 12 C pz
286 8.205480 11 C px 314 -8.240078 12 C s
Vector 164 Occ=0.000000D+00 E= 5.134683D-01
MO Center= -1.5D-01, 1.3D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.865195 12 C s 256 -12.433200 10 C s
199 9.337213 8 C px 172 -9.089768 7 C pz
72 8.812309 3 C s 143 7.307729 6 C pz
346 6.115418 13 C pz 404 5.386584 15 C pz
372 -5.266809 14 C s 375 -5.047213 14 C pz
Vector 165 Occ=0.000000D+00 E= 5.187419D-01
MO Center= -1.3D+00, 2.6D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 14.097514 6 C px 314 13.643483 12 C s
104 8.935555 4 C pz 546 7.962080 20 O s
72 7.339815 3 C s 404 -6.004246 15 C pz
259 5.626943 10 C pz 170 -5.437551 7 C px
256 -4.992263 10 C s 165 -4.879249 7 C s
Vector 166 Occ=0.000000D+00 E= 5.340208D-01
MO Center= 3.5D-01, 1.7D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.532790 6 C s 141 4.950865 6 C px
404 -4.284140 15 C pz 546 3.876098 20 O s
315 3.822039 12 C px 426 -3.348000 16 C s
97 -3.275136 4 C s 14 -3.091418 1 O s
595 -3.010813 24 H s 518 -2.953007 19 O px
Vector 167 Occ=0.000000D+00 E= 5.342316D-01
MO Center= -4.7D-01, -1.6D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 7.568240 18 O s 39 7.433436 2 C s
546 -6.548590 20 O s 143 -5.801125 6 C pz
431 5.418467 16 C px 170 -5.383177 7 C px
343 5.322238 13 C s 103 4.981687 4 C py
14 -4.947022 1 O s 286 -4.655315 11 C px
Vector 168 Occ=0.000000D+00 E= 5.414479D-01
MO Center= -5.7D-02, 5.6D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
517 12.948596 19 O s 404 9.167295 15 C pz
170 8.772359 7 C px 343 -8.388338 13 C s
314 -6.955747 12 C s 375 -6.707932 14 C pz
488 6.735199 18 O s 546 6.503313 20 O s
257 5.611645 10 C px 402 -5.579221 15 C px
Vector 169 Occ=0.000000D+00 E= 5.479810D-01
MO Center= 2.3D-01, 1.0D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.380895 10 C s 314 -14.256109 12 C s
72 -10.944274 3 C s 546 -7.730131 20 O s
141 -7.396610 6 C px 315 6.776968 12 C px
373 6.228932 14 C px 402 -5.893953 15 C px
431 5.847725 16 C px 172 5.667865 7 C pz
Vector 170 Occ=0.000000D+00 E= 5.521440D-01
MO Center= -2.9D-01, -6.7D-01, -1.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.183787 8 C px 256 -14.917586 10 C s
314 12.219288 12 C s 101 10.749780 4 C s
43 -10.634207 2 C s 75 -10.231160 3 C pz
14 9.297730 1 O s 46 9.292644 2 C pz
201 -7.835164 8 C pz 257 7.846505 10 C px
Vector 171 Occ=0.000000D+00 E= 5.546419D-01
MO Center= 9.1D-01, 2.7D-01, 6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 14.207703 6 C px 170 -12.108454 7 C px
257 -10.718306 10 C px 431 9.596535 16 C px
44 -8.536063 2 C px 101 -8.021582 4 C s
143 7.521250 6 C pz 517 -6.934447 19 O s
256 6.376781 10 C s 104 6.291160 4 C pz
Vector 172 Occ=0.000000D+00 E= 5.681087D-01
MO Center= 8.2D-01, 1.8D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 18.463407 12 C s 199 17.839617 8 C px
256 -12.849727 10 C s 141 11.302743 6 C px
172 -10.596365 7 C pz 372 -9.912088 14 C s
170 -9.846653 7 C px 346 9.032061 13 C pz
72 8.691071 3 C s 343 -8.059341 13 C s
Vector 173 Occ=0.000000D+00 E= 5.794585D-01
MO Center= 2.2D+00, 4.7D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 14.846704 13 C s 257 -11.350744 10 C px
199 -10.556204 8 C px 285 -8.999593 11 C s
314 -8.569425 12 C s 310 7.955907 12 C s
372 6.706121 14 C s 344 6.506221 13 C px
346 -6.167366 13 C pz 339 -5.984146 13 C s
Vector 174 Occ=0.000000D+00 E= 5.889859D-01
MO Center= -9.9D-01, -8.1D-02, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -11.636151 4 C s 68 10.965538 3 C s
199 8.119962 8 C px 172 -7.471086 7 C pz
343 -7.494946 13 C s 136 7.309867 6 C s
72 -7.037262 3 C s 104 -6.540635 4 C pz
257 6.442541 10 C px 285 6.403654 11 C s
Vector 175 Occ=0.000000D+00 E= 5.925532D-01
MO Center= 1.8D+00, 1.3D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.215275 7 C pz 404 -8.062240 15 C pz
201 -7.899527 8 C pz 259 7.587883 10 C pz
281 -7.465122 11 C s 252 -6.754831 10 C s
375 6.426429 14 C pz 44 5.853879 2 C px
143 -5.847133 6 C pz 227 5.831851 9 O s
Vector 176 Occ=0.000000D+00 E= 5.995316D-01
MO Center= 2.6D+00, 4.3D-01, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.052099 6 C px 97 5.465059 4 C s
281 4.545784 11 C s 68 -4.320249 3 C s
172 -4.183533 7 C pz 143 3.955231 6 C pz
199 3.968569 8 C px 44 -3.866201 2 C px
343 -3.830632 13 C s 227 -3.683903 9 O s
Vector 177 Occ=0.000000D+00 E= 6.025277D-01
MO Center= 1.2D-01, -7.0D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.541562 12 C s 256 -6.020959 10 C s
201 -5.680477 8 C pz 339 5.158185 13 C s
259 5.092840 10 C pz 426 -5.083282 16 C s
375 4.811556 14 C pz 433 -4.629607 16 C pz
72 4.493189 3 C s 199 4.307474 8 C px
Vector 178 Occ=0.000000D+00 E= 6.069418D-01
MO Center= 9.0D-01, 2.0D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.668149 13 C s 285 -12.034405 11 C s
286 -11.936597 11 C px 256 -11.777852 10 C s
426 -9.450031 16 C s 317 -9.192983 12 C pz
315 -7.820297 12 C px 314 7.521784 12 C s
346 -7.355915 13 C pz 141 -7.280486 6 C px
Vector 179 Occ=0.000000D+00 E= 6.154218D-01
MO Center= -6.9D-01, -3.7D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 13.950789 16 C px 199 -11.729674 8 C px
198 -10.650077 8 C s 314 10.569614 12 C s
141 10.138207 6 C px 170 -9.865192 7 C px
343 9.799357 13 C s 257 -8.478313 10 C px
285 -7.947124 11 C s 286 -7.921406 11 C px
Vector 180 Occ=0.000000D+00 E= 6.212085D-01
MO Center= -2.2D-01, -3.1D-01, -4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.860148 8 C s 286 9.878659 11 C px
343 -9.902629 13 C s 314 -9.779908 12 C s
285 9.704762 11 C s 256 9.036632 10 C s
136 -8.105261 6 C s 317 7.150710 12 C pz
75 6.233794 3 C pz 198 6.014376 8 C s
Vector 181 Occ=0.000000D+00 E= 6.331537D-01
MO Center= 1.5D+00, 3.3D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.004643 10 C px 199 6.854906 8 C px
314 6.354464 12 C s 346 6.170832 13 C pz
165 5.965166 7 C s 488 5.946497 18 O s
343 -5.886680 13 C s 256 -5.121563 10 C s
339 -4.958786 13 C s 136 4.894930 6 C s
Vector 182 Occ=0.000000D+00 E= 6.378979D-01
MO Center= 7.2D-01, -1.8D-02, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.707428 6 C s 201 -5.220455 8 C pz
172 4.569979 7 C pz 97 -4.502256 4 C s
259 4.224912 10 C pz 141 -4.189654 6 C px
104 -3.740220 4 C pz 165 3.714763 7 C s
46 3.631583 2 C pz 517 -3.220499 19 O s
Vector 183 Occ=0.000000D+00 E= 6.423486D-01
MO Center= -7.4D-02, -8.0D-02, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.357416 12 C s 172 -8.932893 7 C pz
346 8.473674 13 C pz 141 7.922133 6 C px
194 -7.787289 8 C s 256 -7.644940 10 C s
343 -7.118160 13 C s 372 -6.882543 14 C s
199 6.219162 8 C px 257 6.004418 10 C px
Vector 184 Occ=0.000000D+00 E= 6.478407D-01
MO Center= 4.2D-01, -5.5D-02, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.141186 12 C s 141 9.728124 6 C px
172 -8.458505 7 C pz 72 8.029810 3 C s
256 -7.237697 10 C s 372 -5.816303 14 C s
143 5.732727 6 C pz 136 5.619447 6 C s
346 5.595255 13 C pz 104 4.551206 4 C pz
Vector 185 Occ=0.000000D+00 E= 6.570344D-01
MO Center= 2.5D+00, 4.7D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.837086 6 C px 314 5.579536 12 C s
431 5.078479 16 C px 170 -4.545365 7 C px
372 -4.069613 14 C s 201 -3.696905 8 C pz
317 3.620749 12 C pz 346 3.549545 13 C pz
402 -3.394955 15 C px 104 3.310704 4 C pz
Vector 186 Occ=0.000000D+00 E= 6.582781D-01
MO Center= 6.4D-01, 5.0D-02, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.742992 2 C s 281 6.282824 11 C s
170 5.973952 7 C px 256 -5.591720 10 C s
136 5.499346 6 C s 314 5.401100 12 C s
431 -5.330039 16 C px 397 4.517474 15 C s
310 -4.229117 12 C s 252 -3.894902 10 C s
Vector 187 Occ=0.000000D+00 E= 6.639755D-01
MO Center= 9.0D-01, 2.8D-01, 8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.227815 12 C s 199 20.098135 8 C px
343 -17.170163 13 C s 72 16.131148 3 C s
256 -15.259537 10 C s 346 15.081766 13 C pz
372 -13.356160 14 C s 141 13.002451 6 C px
257 12.303968 10 C px 317 11.715069 12 C pz
Vector 188 Occ=0.000000D+00 E= 6.685406D-01
MO Center= -1.4D+00, -3.7D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.126105 7 C px 281 -7.446770 11 C s
68 6.448205 3 C s 141 -5.462621 6 C px
199 -4.743225 8 C px 310 4.465732 12 C s
431 -4.429237 16 C px 564 4.089406 21 H s
39 -4.017598 2 C s 286 -3.619578 11 C px
Vector 189 Occ=0.000000D+00 E= 6.769508D-01
MO Center= -4.6D-01, -2.8D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.246802 6 C s 39 6.885576 2 C s
624 -5.687437 27 H s 517 5.057653 19 O s
143 -4.453777 6 C pz 460 -4.444976 17 O px
194 -4.318655 8 C s 426 3.990444 16 C s
14 -3.727535 1 O s 489 -3.619913 18 O px
Vector 190 Occ=0.000000D+00 E= 6.799997D-01
MO Center= -7.2D-01, 1.2D-01, 9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.488926 14 C s 343 4.177543 13 C s
431 4.195960 16 C px 136 4.009881 6 C s
402 -3.750640 15 C px 400 -3.346429 15 C pz
460 -3.298451 17 O px 488 -3.301188 18 O s
489 -3.165745 18 O px 257 -3.103168 10 C px
Vector 191 Occ=0.000000D+00 E= 6.874967D-01
MO Center= 1.7D+00, 4.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -12.578793 13 C s 285 12.001093 11 C s
368 -10.125357 14 C s 252 9.327213 10 C s
346 8.675801 13 C pz 315 8.292551 12 C px
141 7.010842 6 C px 317 7.034767 12 C pz
286 6.189624 11 C px 199 6.130867 8 C px
Vector 192 Occ=0.000000D+00 E= 6.936571D-01
MO Center= -9.5D-01, -1.0D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.718017 7 C px 402 7.163850 15 C px
368 -6.742570 14 C s 72 5.900861 3 C s
431 -5.743794 16 C px 140 -5.236784 6 C s
343 4.714964 13 C s 103 4.653151 4 C py
317 -4.656074 12 C pz 97 -4.442706 4 C s
Vector 193 Occ=0.000000D+00 E= 6.994551D-01
MO Center= -1.1D+00, -8.1D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.416077 4 C pz 310 -5.046062 12 C s
46 -4.526890 2 C pz 136 -4.285425 6 C s
194 4.216450 8 C s 72 4.171594 3 C s
281 4.034554 11 C s 402 3.457141 15 C px
460 3.291266 17 O px 141 3.261371 6 C px
Vector 194 Occ=0.000000D+00 E= 7.054908D-01
MO Center= 1.1D+00, 1.4D-01, -7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.883333 8 C px 314 8.440833 12 C s
72 7.341580 3 C s 256 -6.494978 10 C s
343 -5.973853 13 C s 141 5.219628 6 C px
194 4.942154 8 C s 201 -4.785912 8 C pz
489 4.734878 18 O px 460 4.389247 17 O px
Vector 195 Occ=0.000000D+00 E= 7.135493D-01
MO Center= 6.8D-01, 1.6D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.818988 13 C s 285 -6.898438 11 C s
346 -5.947012 13 C pz 199 -5.897456 8 C px
39 -4.991897 2 C s 317 -4.901317 12 C pz
170 4.827677 7 C px 136 4.677130 6 C s
315 -4.644994 12 C px 310 -4.585110 12 C s
Vector 196 Occ=0.000000D+00 E= 7.181684D-01
MO Center= 8.7D-01, 1.4D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 18.093290 12 C s 256 -14.391947 10 C s
72 9.533667 3 C s 199 8.270719 8 C px
259 7.727164 10 C pz 286 -7.616864 11 C px
101 5.345952 4 C s 43 -5.171181 2 C s
172 -5.030893 7 C pz 372 -4.874159 14 C s
Vector 197 Occ=0.000000D+00 E= 7.211966D-01
MO Center= 4.1D-01, 1.2D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.868523 12 C s 256 -16.783474 10 C s
72 13.989487 3 C s 286 -13.272613 11 C px
285 -11.001448 11 C s 343 10.340623 13 C s
317 -8.573689 12 C pz 194 -7.938904 8 C s
315 -7.435296 12 C px 259 6.913219 10 C pz
Vector 198 Occ=0.000000D+00 E= 7.285034D-01
MO Center= 1.3D+00, -3.3D-02, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.079224 12 C s 256 -19.154912 10 C s
286 -12.937607 11 C px 72 12.779296 3 C s
259 11.587602 10 C pz 310 -10.975779 12 C s
315 -9.764191 12 C px 285 -9.554657 11 C s
343 8.650440 13 C s 198 -7.869427 8 C s
Vector 199 Occ=0.000000D+00 E= 7.317229D-01
MO Center= 1.4D+00, 1.9D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 20.465233 12 C s 259 14.095241 10 C pz
256 -10.938848 10 C s 288 -10.638289 11 C pz
141 8.106301 6 C px 404 -8.045642 15 C pz
72 7.845104 3 C s 372 -7.444096 14 C s
199 7.079875 8 C px 252 -6.702071 10 C s
Vector 200 Occ=0.000000D+00 E= 7.392045D-01
MO Center= 1.1D+00, 4.2D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.393863 12 C px 141 -6.601389 6 C px
368 6.306403 14 C s 344 -5.657068 13 C px
426 5.376925 16 C s 339 -5.273549 13 C s
136 5.009719 6 C s 170 4.895405 7 C px
594 -4.286411 24 H s 165 -4.249660 7 C s
Vector 201 Occ=0.000000D+00 E= 7.412141D-01
MO Center= 8.8D-01, 1.6D-01, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 10.866355 12 C pz 286 10.570383 11 C px
39 9.117401 2 C s 256 8.982621 10 C s
285 7.698193 11 C s 170 -7.284233 7 C px
314 -6.896596 12 C s 44 -6.493632 2 C px
431 6.364056 16 C px 402 -6.255967 15 C px
Vector 202 Occ=0.000000D+00 E= 7.466821D-01
MO Center= 1.3D+00, 4.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 8.448826 12 C s 72 -7.655387 3 C s
314 -6.689750 12 C s 281 -5.912295 11 C s
317 -5.752547 12 C pz 141 -5.704363 6 C px
624 5.650705 27 H s 368 -5.201662 14 C s
75 -5.054783 3 C pz 104 -4.811802 4 C pz
Vector 203 Occ=0.000000D+00 E= 7.531049D-01
MO Center= -7.6D-01, -3.8D-01, 2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.539570 12 C s 199 8.187228 8 C px
141 7.403854 6 C px 317 6.864268 12 C pz
97 -6.825053 4 C s 372 -6.428525 14 C s
310 -5.950243 12 C s 343 -5.929961 13 C s
72 5.758413 3 C s 119 5.568758 5 H s
Vector 204 Occ=0.000000D+00 E= 7.573108D-01
MO Center= -1.3D-01, -5.1D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.477027 12 C s 199 15.552663 8 C px
256 -15.509258 10 C s 373 -8.127514 14 C px
344 8.051782 13 C px 43 -7.801312 2 C s
339 7.384943 13 C s 72 7.285532 3 C s
101 7.305511 4 C s 171 -7.261783 7 C py
Vector 205 Occ=0.000000D+00 E= 7.676936D-01
MO Center= 6.4D-01, 7.8D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.404042 13 C s 285 -8.345937 11 C s
281 8.304075 11 C s 426 8.074876 16 C s
257 -7.520779 10 C px 252 -7.074747 10 C s
317 -6.589175 12 C pz 372 5.965722 14 C s
339 -5.519327 13 C s 199 -5.421156 8 C px
Vector 206 Occ=0.000000D+00 E= 7.688197D-01
MO Center= -4.6D-01, 8.5D-02, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.927793 6 C s 75 8.367160 3 C pz
72 6.823062 3 C s 44 -6.419953 2 C px
346 6.401906 13 C pz 288 6.338702 11 C pz
68 -6.072081 3 C s 141 6.089523 6 C px
103 5.897936 4 C py 104 5.925752 4 C pz
Vector 207 Occ=0.000000D+00 E= 7.721877D-01
MO Center= -2.3D-01, -1.9D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.145264 12 C s 624 9.416407 27 H s
136 8.703832 6 C s 517 -8.030250 19 O s
256 -7.943754 10 C s 72 6.945248 3 C s
288 -6.444048 11 C pz 143 6.171844 6 C pz
194 -5.806943 8 C s 199 5.171190 8 C px
Vector 208 Occ=0.000000D+00 E= 7.761694D-01
MO Center= 9.5D-01, 1.4D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.204179 11 C s 257 -10.373592 10 C px
339 -8.767483 13 C s 343 8.761977 13 C s
346 -7.004414 13 C pz 285 -6.520119 11 C s
368 5.806799 14 C s 101 -4.827521 4 C s
199 -4.819887 8 C px 372 4.429566 14 C s
Vector 209 Occ=0.000000D+00 E= 7.770035D-01
MO Center= -4.9D-01, -1.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 -6.977233 16 C px 402 6.589737 15 C px
97 6.429774 4 C s 68 -5.975599 3 C s
194 5.211231 8 C s 170 5.046201 7 C px
256 -4.625293 10 C s 426 -4.054760 16 C s
199 3.702161 8 C px 72 3.625665 3 C s
Vector 210 Occ=0.000000D+00 E= 7.850207D-01
MO Center= -5.3D-01, -2.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.091381 12 C s 199 11.020286 8 C px
141 9.225949 6 C px 256 -8.675871 10 C s
68 -8.305427 3 C s 310 -8.125780 12 C s
72 7.268469 3 C s 372 -6.875142 14 C s
343 -6.820027 13 C s 73 6.744343 3 C px
Vector 211 Occ=0.000000D+00 E= 7.883004D-01
MO Center= 7.8D-02, -3.1D-01, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.648789 8 C px 431 -12.666900 16 C px
368 -11.286504 14 C s 256 -10.152620 10 C s
170 10.059172 7 C px 101 9.412248 4 C s
68 -9.125624 3 C s 73 9.147815 3 C px
402 8.272341 15 C px 39 7.575861 2 C s
Vector 212 Occ=0.000000D+00 E= 7.908849D-01
MO Center= 8.7D-01, -4.1D-02, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.131438 14 C s 39 6.554693 2 C s
343 -6.060913 13 C s 288 5.811098 11 C pz
346 5.236014 13 C pz 252 5.206726 10 C s
285 4.971552 11 C s 72 -4.817702 3 C s
68 -4.525376 3 C s 199 4.345237 8 C px
Vector 213 Occ=0.000000D+00 E= 7.919056D-01
MO Center= -5.4D-01, -2.7D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.643747 3 C s 426 8.476215 16 C s
75 -6.786057 3 C pz 74 -6.638183 3 C py
72 -5.955732 3 C s 339 5.978126 13 C s
104 -5.591742 4 C pz 44 5.135941 2 C px
97 -5.001589 4 C s 314 -4.971741 12 C s
Vector 214 Occ=0.000000D+00 E= 8.059425D-01
MO Center= -2.2D-01, -2.3D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.766976 4 C s 72 5.968630 3 C s
402 4.384374 15 C px 256 -4.243673 10 C s
431 -3.990184 16 C px 258 3.769244 10 C py
344 3.712851 13 C px 73 -3.657418 3 C px
136 3.498466 6 C s 171 3.285635 7 C py
Vector 215 Occ=0.000000D+00 E= 8.086645D-01
MO Center= 1.2D+00, 2.7D-01, -6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.897298 16 C s 431 3.487646 16 C px
281 3.341656 11 C s 252 3.111528 10 C s
310 -3.060216 12 C s 314 3.019639 12 C s
68 2.941412 3 C s 171 -2.908303 7 C py
170 -2.881980 7 C px 624 2.783999 27 H s
Vector 216 Occ=0.000000D+00 E= 8.140965D-01
MO Center= -8.8D-02, -9.2D-02, 2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 9.327503 13 C s 252 8.573430 10 C s
256 7.461712 10 C s 314 -6.951466 12 C s
285 6.845486 11 C s 75 6.344901 3 C pz
136 -6.332338 6 C s 343 -6.163797 13 C s
286 5.779924 11 C px 259 -5.593913 10 C pz
Vector 217 Occ=0.000000D+00 E= 8.219058D-01
MO Center= -6.3D-01, -2.7D-01, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.907468 4 C s 314 -9.781377 12 C s
256 9.313635 10 C s 426 8.705516 16 C s
339 8.216289 13 C s 285 6.006202 11 C s
624 -5.983951 27 H s 165 -5.789478 7 C s
286 5.814834 11 C px 194 5.265992 8 C s
Vector 218 Occ=0.000000D+00 E= 8.235773D-01
MO Center= 2.6D-01, 5.2D-03, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.200464 10 C s 402 9.666075 15 C px
201 8.985499 8 C pz 431 -8.871788 16 C px
141 -8.366279 6 C px 104 -7.294900 4 C pz
169 6.663690 7 C s 404 6.652372 15 C pz
199 6.419859 8 C px 72 -6.220547 3 C s
Vector 219 Occ=0.000000D+00 E= 8.319213D-01
MO Center= 6.3D-01, 9.5D-02, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.421854 12 C s 256 -9.732458 10 C s
252 9.269687 10 C s 72 8.874691 3 C s
426 6.299074 16 C s 68 -5.277523 3 C s
141 5.214781 6 C px 403 4.648130 15 C py
373 -4.620241 14 C px 286 -4.573671 11 C px
Vector 220 Occ=0.000000D+00 E= 8.401370D-01
MO Center= 8.6D-01, -7.4D-02, -5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.605905 8 C s 426 6.610011 16 C s
314 6.532038 12 C s 141 6.065360 6 C px
68 -5.394199 3 C s 431 5.276211 16 C px
310 -4.861538 12 C s 170 -4.564518 7 C px
402 -4.208770 15 C px 72 3.939140 3 C s
Vector 221 Occ=0.000000D+00 E= 8.542899D-01
MO Center= 6.7D-02, 1.2D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.185568 8 C s 426 10.362043 16 C s
252 7.347839 10 C s 227 -6.233870 9 O s
141 5.887418 6 C px 104 5.670989 4 C pz
397 -5.652709 15 C s 72 5.254163 3 C s
317 5.156085 12 C pz 165 -5.116167 7 C s
Vector 222 Occ=0.000000D+00 E= 8.588417D-01
MO Center= -3.3D-02, 1.5D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.148894 12 C s 397 -7.783560 15 C s
72 5.705811 3 C s 368 5.711284 14 C s
256 -5.317434 10 C s 343 5.124394 13 C s
286 -4.983563 11 C px 198 -4.833322 8 C s
624 -4.698582 27 H s 259 4.600755 10 C pz
Vector 223 Occ=0.000000D+00 E= 8.667354D-01
MO Center= 2.7D-01, -2.2D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.416702 10 C s 314 -11.304898 12 C s
72 -8.288266 3 C s 315 6.871864 12 C px
170 -6.679651 7 C px 281 5.800239 11 C s
194 5.607615 8 C s 339 5.630448 13 C s
199 -5.064474 8 C px 426 -4.772639 16 C s
Vector 224 Occ=0.000000D+00 E= 8.692509D-01
MO Center= 5.7D-01, 2.5D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.887927 8 C s 227 -5.227955 9 O s
252 5.187464 10 C s 282 4.309692 11 C px
314 -4.001096 12 C s 310 -3.949417 12 C s
397 -3.444050 15 C s 72 -3.341673 3 C s
286 3.310437 11 C px 190 -3.242621 8 C s
Vector 225 Occ=0.000000D+00 E= 8.766193D-01
MO Center= 2.4D-01, 2.3D-01, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 8.024381 16 C s 68 -4.376263 3 C s
310 -3.922734 12 C s 199 3.602283 8 C px
72 3.578348 3 C s 165 -3.485575 7 C s
369 3.174533 14 C px 431 -3.164458 16 C px
168 -3.058415 7 C pz 170 2.992657 7 C px
Vector 226 Occ=0.000000D+00 E= 8.842281D-01
MO Center= 1.5D+00, 1.7D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.582346 10 C s 397 -11.611587 15 C s
368 10.653120 14 C s 39 8.849920 2 C s
285 7.877477 11 C s 343 -7.167693 13 C s
227 -6.829808 9 O s 317 6.526332 12 C pz
199 5.739847 8 C px 346 5.723326 13 C pz
Vector 227 Occ=0.000000D+00 E= 8.888294D-01
MO Center= 7.9D-01, 1.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
624 -10.881261 27 H s 281 9.996982 11 C s
368 -9.510791 14 C s 517 8.558088 19 O s
339 8.422082 13 C s 310 -6.858734 12 C s
39 6.425512 2 C s 194 -5.758189 8 C s
97 -4.800029 4 C s 317 -4.818807 12 C pz
Vector 228 Occ=0.000000D+00 E= 9.000710D-01
MO Center= -7.1D-01, -4.0D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.585435 7 C s 39 10.780197 2 C s
136 -7.966998 6 C s 68 -6.846412 3 C s
75 -6.042370 3 C pz 72 -5.983117 3 C s
69 -5.796706 3 C px 368 -5.431800 14 C s
199 -5.171190 8 C px 172 5.108702 7 C pz
Vector 229 Occ=0.000000D+00 E= 9.010954D-01
MO Center= 2.3D-01, 2.7D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.469821 6 C s 165 -9.263215 7 C s
252 -6.433175 10 C s 281 6.222211 11 C s
199 5.414153 8 C px 194 4.161582 8 C s
517 -4.018585 19 O s 137 3.989240 6 C px
397 3.656827 15 C s 101 3.326344 4 C s
Vector 230 Occ=0.000000D+00 E= 9.151328D-01
MO Center= 2.8D-01, 1.4D-02, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.596481 2 C s 624 10.866330 27 H s
517 -9.282327 19 O s 68 -7.068007 3 C s
281 5.881348 11 C s 314 5.856322 12 C s
170 -5.734694 7 C px 427 -4.674797 16 C px
141 4.444383 6 C px 168 -4.410768 7 C pz
Vector 231 Occ=0.000000D+00 E= 9.189159D-01
MO Center= -2.4D-01, -3.0D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -6.712278 13 C s 199 6.274308 8 C px
39 6.212732 2 C s 170 -5.701985 7 C px
194 -5.690057 8 C s 166 5.575509 7 C px
285 5.556415 11 C s 281 5.203435 11 C s
317 5.061063 12 C pz 137 5.013429 6 C px
Vector 232 Occ=0.000000D+00 E= 9.267084D-01
MO Center= 8.1D-01, 3.1D-01, 9.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.647642 10 C s 165 -5.151560 7 C s
97 -4.757813 4 C s 255 -4.747414 10 C pz
256 -4.548156 10 C s 286 -4.527055 11 C px
369 -4.531036 14 C px 227 -4.422855 9 O s
285 -4.388284 11 C s 343 4.262459 13 C s
Vector 233 Occ=0.000000D+00 E= 9.330768D-01
MO Center= -1.7D-02, -2.9D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.024120 7 C s 194 -13.227578 8 C s
136 -10.288652 6 C s 39 6.864627 2 C s
397 -5.025785 15 C s 252 4.844244 10 C s
72 4.099691 3 C s 314 3.719812 12 C s
97 3.448739 4 C s 426 -3.364604 16 C s
Vector 234 Occ=0.000000D+00 E= 9.386129D-01
MO Center= -3.9D-01, -3.2D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.471049 3 C s 227 -8.796918 9 O s
165 -8.624004 7 C s 136 8.394479 6 C s
426 6.768561 16 C s 194 6.689679 8 C s
97 -6.233522 4 C s 252 5.310004 10 C s
40 4.934390 2 C px 39 -4.676869 2 C s
Vector 235 Occ=0.000000D+00 E= 9.487305D-01
MO Center= -9.7D-01, -2.3D-01, -4.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.522073 2 C s 426 4.462684 16 C s
172 4.312320 7 C pz 201 -3.781167 8 C pz
194 -3.554623 8 C s 68 -3.494647 3 C s
252 -3.338196 10 C s 143 -3.189882 6 C pz
75 -2.539209 3 C pz 375 2.540352 14 C pz
Vector 236 Occ=0.000000D+00 E= 9.557651D-01
MO Center= -1.2D+00, -2.8D-01, -1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.022450 8 C s 136 9.476881 6 C s
165 -6.957705 7 C s 39 -5.951030 2 C s
228 5.465903 9 O px 343 -4.999191 13 C s
68 3.579446 3 C s 317 3.568297 12 C pz
285 3.427539 11 C s 141 2.953803 6 C px
Vector 237 Occ=0.000000D+00 E= 9.631393D-01
MO Center= 6.9D-01, -1.6D-01, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.255071 13 C s 199 -10.890200 8 C px
228 -10.161707 9 O px 257 -9.037924 10 C px
285 -8.274858 11 C s 317 -8.176184 12 C pz
165 -8.082857 7 C s 346 -8.121293 13 C pz
404 -7.607291 15 C pz 310 7.067208 12 C s
Vector 238 Occ=0.000000D+00 E= 9.659010D-01
MO Center= -1.6D-01, -2.8D-01, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.643331 4 C s 40 7.140968 2 C px
39 -6.414412 2 C s 252 6.439249 10 C s
314 5.278828 12 C s 72 5.064592 3 C s
69 4.850162 3 C px 68 4.813051 3 C s
256 -4.565120 10 C s 197 4.261331 8 C pz
Vector 239 Occ=0.000000D+00 E= 9.794047D-01
MO Center= -4.0D-01, 1.1D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.085671 4 C s 314 7.871149 12 C s
72 5.765495 3 C s 256 -5.135259 10 C s
199 3.870411 8 C px 259 3.690719 10 C pz
201 -3.538373 8 C pz 546 -3.012239 20 O s
429 2.893479 16 C pz 166 2.847322 7 C px
Vector 240 Occ=0.000000D+00 E= 9.871583D-01
MO Center= 7.3D-02, -3.4D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.838316 8 C px 194 8.722385 8 C s
228 8.679579 9 O px 197 -8.127424 8 C pz
256 -7.689467 10 C s 101 7.232675 4 C s
165 7.266535 7 C s 257 7.164460 10 C px
227 -6.950322 9 O s 259 6.801380 10 C pz
Vector 241 Occ=0.000000D+00 E= 9.971239D-01
MO Center= 5.2D-01, 3.4D-02, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.465862 10 C s 255 -5.231980 10 C pz
397 4.950446 15 C s 227 -4.879723 9 O s
257 -4.292231 10 C px 343 3.827512 13 C s
228 -3.778749 9 O px 197 3.632653 8 C pz
136 -3.500475 6 C s 281 -3.512702 11 C s
Vector 242 Occ=0.000000D+00 E= 1.009357D+00
MO Center= 1.8D+00, 2.3D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 7.112122 8 C pz 343 6.117868 13 C s
228 -6.025004 9 O px 194 -5.880404 8 C s
397 -5.781777 15 C s 168 5.659071 7 C pz
227 5.508168 9 O s 199 -5.478979 8 C px
317 -5.484649 12 C pz 402 5.370001 15 C px
Vector 243 Occ=0.000000D+00 E= 1.026610D+00
MO Center= -6.6D-01, -6.6D-02, 9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 9.510602 7 C px 517 9.204889 19 O s
194 7.548230 8 C s 314 -7.180516 12 C s
624 -6.089600 27 H s 429 6.024300 16 C pz
139 -5.978294 6 C pz 195 -5.867248 8 C px
371 -5.596090 14 C pz 39 -5.423884 2 C s
Vector 244 Occ=0.000000D+00 E= 1.031650D+00
MO Center= -2.8D-01, -9.1D-03, 8.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.311150 4 C s 397 8.954732 15 C s
255 -7.904481 10 C pz 136 -5.700421 6 C s
199 4.864452 8 C px 227 -4.711292 9 O s
371 4.674864 14 C pz 431 -4.650091 16 C px
194 4.434987 8 C s 400 -4.030192 15 C pz
Vector 245 Occ=0.000000D+00 E= 1.047585D+00
MO Center= -3.9D-03, -1.6D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.326969 4 C s 281 -6.972972 11 C s
310 6.962472 12 C s 368 6.639768 14 C s
253 6.501686 10 C px 398 -5.587844 15 C px
429 5.465073 16 C pz 40 5.339845 2 C px
227 5.055392 9 O s 194 -4.525985 8 C s
Vector 246 Occ=0.000000D+00 E= 1.050571D+00
MO Center= 3.3D-01, -7.9D-03, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 12.563116 7 C s 371 -7.504345 14 C pz
339 -7.384213 13 C s 136 -6.485483 6 C s
488 6.197775 18 O s 227 -6.028213 9 O s
368 5.027580 14 C s 340 4.795065 13 C px
310 4.547408 12 C s 197 -4.432508 8 C pz
Vector 247 Occ=0.000000D+00 E= 1.065899D+00
MO Center= -6.0D-01, -1.7D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.652062 11 C s 368 -4.561036 14 C s
97 -4.161567 4 C s 39 3.961765 2 C s
166 -3.966179 7 C px 398 3.739545 15 C px
429 -3.504134 16 C pz 137 -3.417936 6 C px
141 3.355735 6 C px 253 -3.239970 10 C px
Vector 248 Occ=0.000000D+00 E= 1.070495D+00
MO Center= -5.9D-01, -5.2D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.998028 8 C s 314 -11.180172 12 C s
165 -9.675778 7 C s 256 7.885702 10 C s
368 -6.847757 14 C s 199 -6.424570 8 C px
371 6.105678 14 C pz 398 6.091171 15 C px
42 -6.045368 2 C pz 397 5.978519 15 C s
Vector 249 Occ=0.000000D+00 E= 1.085593D+00
MO Center= -6.6D-01, -7.3D-02, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.546873 6 C s 256 -8.175770 10 C s
165 -7.182421 7 C s 227 6.276239 9 O s
314 5.922155 12 C s 286 -5.807437 11 C px
166 5.714621 7 C px 368 5.510435 14 C s
398 -5.530875 15 C px 285 -5.390048 11 C s
Vector 250 Occ=0.000000D+00 E= 1.089492D+00
MO Center= 1.3D+00, 1.7D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -9.865828 13 C s 199 9.760911 8 C px
397 -7.684427 15 C s 255 7.237582 10 C pz
346 6.778540 13 C pz 314 6.250336 12 C s
257 6.183410 10 C px 201 -5.898275 8 C pz
72 5.536103 3 C s 285 5.521538 11 C s
Vector 251 Occ=0.000000D+00 E= 1.103493D+00
MO Center= 4.7D-01, 2.1D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 9.211591 10 C s 314 -8.701801 12 C s
166 -6.080611 7 C px 136 -5.875218 6 C s
429 -5.169955 16 C pz 426 5.101896 16 C s
199 -4.837201 8 C px 72 -4.684881 3 C s
286 4.613658 11 C px 259 -4.434520 10 C pz
Vector 252 Occ=0.000000D+00 E= 1.110186D+00
MO Center= -1.2D-01, 3.5D-02, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.723941 7 C s 429 11.513078 16 C pz
397 11.444335 15 C s 194 -10.012152 8 C s
339 -8.615650 13 C s 170 8.234647 7 C px
459 -8.209534 17 O s 141 -7.641757 6 C px
252 -7.531190 10 C s 310 7.075929 12 C s
Vector 253 Occ=0.000000D+00 E= 1.120694D+00
MO Center= -1.3D-01, -1.3D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.158379 2 C s 194 -7.470748 8 C s
314 6.878915 12 C s 256 -5.641939 10 C s
40 4.683506 2 C px 172 -4.328723 7 C pz
368 -4.223041 14 C s 97 4.167981 4 C s
400 4.113930 15 C pz 197 3.949129 8 C pz
Vector 254 Occ=0.000000D+00 E= 1.127842D+00
MO Center= 1.4D+00, 1.4D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.742274 6 C s 397 -3.811281 15 C s
166 3.774315 7 C px 252 3.389088 10 C s
168 -3.312456 7 C pz 39 -3.227247 2 C s
195 -3.214029 8 C px 14 -3.165939 1 O s
368 3.059053 14 C s 398 -2.970577 15 C px
Vector 255 Occ=0.000000D+00 E= 1.134174D+00
MO Center= 1.6D+00, 8.2D-02, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.887750 15 C s 165 7.620114 7 C s
281 -7.286879 11 C s 197 -6.922302 8 C pz
255 -5.474816 10 C pz 310 5.383622 12 C s
339 -4.990483 13 C s 168 -4.410330 7 C pz
253 4.391776 10 C px 488 -4.223813 18 O s
Vector 256 Occ=0.000000D+00 E= 1.140248D+00
MO Center= 1.5D+00, 2.7D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 10.204126 13 C s 368 -8.767136 14 C s
281 8.370692 11 C s 310 -8.221010 12 C s
252 -6.058510 10 C s 398 5.806677 15 C px
371 5.474367 14 C pz 194 5.403964 8 C s
40 -5.266499 2 C px 340 -4.677650 13 C px
Vector 257 Occ=0.000000D+00 E= 1.144137D+00
MO Center= -1.4D+00, -2.7D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.024722 4 C s 68 -9.819281 3 C s
397 7.209135 15 C s 39 6.088465 2 C s
194 -5.800808 8 C s 427 -5.269810 16 C px
398 -5.168903 15 C px 426 -4.576661 16 C s
314 4.435622 12 C s 42 4.028226 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.149050D+00
MO Center= 1.1D+00, -1.7D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -15.096483 14 C s 339 13.783174 13 C s
397 12.137994 15 C s 310 -11.918900 12 C s
281 11.083855 11 C s 197 -8.565073 8 C pz
252 -8.045668 10 C s 40 -7.793618 2 C px
371 7.623655 14 C pz 398 6.962138 15 C px
Vector 259 Occ=0.000000D+00 E= 1.163390D+00
MO Center= -5.4D-01, -1.2D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.170108 4 C s 168 -11.274687 7 C pz
137 8.022587 6 C px 194 -7.874944 8 C s
197 -7.529256 8 C pz 397 6.872095 15 C s
400 6.683766 15 C pz 68 -6.056165 3 C s
40 -5.985134 2 C px 427 -5.717397 16 C px
Vector 260 Occ=0.000000D+00 E= 1.176098D+00
MO Center= 7.2D-01, 2.9D-01, 8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.865236 12 C s 256 -7.940348 10 C s
165 6.024353 7 C s 72 5.877443 3 C s
339 -5.379668 13 C s 172 -5.264557 7 C pz
259 5.135512 10 C pz 286 -5.101398 11 C px
397 4.376294 15 C s 141 4.198417 6 C px
Vector 261 Occ=0.000000D+00 E= 1.180089D+00
MO Center= 3.3D-01, -1.1D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.231989 7 C pz 427 6.409897 16 C px
14 5.349459 1 O s 397 -4.825991 15 C s
72 4.795680 3 C s 170 4.583757 7 C px
368 4.536146 14 C s 97 -3.821693 4 C s
488 -3.611392 18 O s 137 -3.540593 6 C px
Vector 262 Occ=0.000000D+00 E= 1.182728D+00
MO Center= 6.2D-01, 1.1D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.682585 4 C s 368 -11.025788 14 C s
281 8.304445 11 C s 398 8.263924 15 C px
68 -7.712615 3 C s 39 7.245381 2 C s
136 -6.886484 6 C s 194 -6.843149 8 C s
339 5.914011 13 C s 165 5.657082 7 C s
Vector 263 Occ=0.000000D+00 E= 1.201973D+00
MO Center= -6.8D-01, -1.8D-01, -2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.281444 10 C s 400 8.385142 15 C pz
166 -6.800977 7 C px 194 6.825404 8 C s
165 -6.748417 7 C s 427 -5.897137 16 C px
426 5.865825 16 C s 136 -5.688861 6 C s
429 -5.008271 16 C pz 255 4.110550 10 C pz
Vector 264 Occ=0.000000D+00 E= 1.207209D+00
MO Center= -1.2D+00, -8.2D-01, -1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.782475 14 C s 39 9.611115 2 C s
314 8.588897 12 C s 426 -8.568692 16 C s
398 -7.133806 15 C px 256 -6.861934 10 C s
194 -5.892037 8 C s 281 -5.807553 11 C s
339 -5.679714 13 C s 310 5.297490 12 C s
Vector 265 Occ=0.000000D+00 E= 1.218722D+00
MO Center= -3.2D-01, 9.5D-02, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.256074 4 C s 194 -15.342836 8 C s
39 12.199561 2 C s 252 -12.002367 10 C s
68 -11.588066 3 C s 165 10.321888 7 C s
400 -7.890463 15 C pz 281 6.802753 11 C s
168 -6.413279 7 C pz 42 6.363164 2 C pz
Vector 266 Occ=0.000000D+00 E= 1.223105D+00
MO Center= 5.0D-01, 2.2D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.962345 10 C s 400 11.995485 15 C pz
369 8.540756 14 C px 397 7.503819 15 C s
310 7.440028 12 C s 339 -7.259863 13 C s
427 -6.412709 16 C px 281 -5.869018 11 C s
39 5.773995 2 C s 255 4.815907 10 C pz
Vector 267 Occ=0.000000D+00 E= 1.232518D+00
MO Center= 1.1D+00, -7.7D-02, -9.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.711079 7 C s 194 -7.347354 8 C s
397 6.909699 15 C s 339 -6.503447 13 C s
199 6.125686 8 C px 14 5.860680 1 O s
197 -5.866534 8 C pz 252 -5.263270 10 C s
168 -4.890252 7 C pz 310 4.443441 12 C s
Vector 268 Occ=0.000000D+00 E= 1.236741D+00
MO Center= 3.4D-01, 2.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 20.346342 14 C s 339 -13.929704 13 C s
252 13.090554 10 C s 281 -12.659280 11 C s
310 12.125726 12 C s 194 11.491057 8 C s
398 -9.376247 15 C px 97 -9.204478 4 C s
136 8.788306 6 C s 397 -7.891066 15 C s
Vector 269 Occ=0.000000D+00 E= 1.245260D+00
MO Center= -1.1D+00, -9.0D-02, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.438210 10 C s 281 -13.448254 11 C s
397 -13.218275 15 C s 310 13.117635 12 C s
339 -12.995393 13 C s 284 -7.273604 11 C pz
97 7.229498 4 C s 426 6.759964 16 C s
311 -5.727212 12 C px 194 -5.148826 8 C s
Vector 270 Occ=0.000000D+00 E= 1.245969D+00
MO Center= 1.3D+00, 1.2D-01, 8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 16.836573 14 C s 397 -15.700839 15 C s
194 13.357265 8 C s 339 -13.148846 13 C s
281 -11.283490 11 C s 310 10.019799 12 C s
252 7.883263 10 C s 40 -5.774004 2 C px
39 -5.596217 2 C s 340 4.905658 13 C px
Vector 271 Occ=0.000000D+00 E= 1.252508D+00
MO Center= 6.9D-01, 3.0D-01, 6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.354384 15 C s 368 -9.933545 14 C s
68 7.688224 3 C s 281 7.675311 11 C s
339 7.366108 13 C s 97 -7.216824 4 C s
194 -7.233434 8 C s 252 -6.487650 10 C s
136 6.331090 6 C s 165 -5.768844 7 C s
Vector 272 Occ=0.000000D+00 E= 1.255928D+00
MO Center= -3.4D-01, 1.2D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.311717 7 C s 427 7.174294 16 C px
400 -4.762032 15 C pz 39 -4.326595 2 C s
168 4.077769 7 C pz 546 -3.715993 20 O s
459 3.593296 17 O s 310 -3.474630 12 C s
252 -3.395653 10 C s 166 3.250000 7 C px
Vector 273 Occ=0.000000D+00 E= 1.260375D+00
MO Center= 1.2D-01, 4.8D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.671374 8 C s 252 10.725545 10 C s
368 -10.677653 14 C s 165 -9.462324 7 C s
281 -8.761051 11 C s 400 8.767455 15 C pz
97 -8.069749 4 C s 136 5.687542 6 C s
369 4.325892 14 C px 172 -4.135458 7 C pz
Vector 274 Occ=0.000000D+00 E= 1.263363D+00
MO Center= -8.3D-02, 2.4D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 17.757063 15 C s 310 -16.035667 12 C s
252 -13.700155 10 C s 136 12.826806 6 C s
339 12.138652 13 C s 281 10.030179 11 C s
97 -8.898265 4 C s 368 -8.890446 14 C s
68 7.433779 3 C s 284 7.000263 11 C pz
Vector 275 Occ=0.000000D+00 E= 1.269587D+00
MO Center= -2.1D+00, -7.9D-02, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.226346 8 C s 165 -6.470963 7 C s
97 -6.387903 4 C s 199 5.542998 8 C px
68 5.172270 3 C s 143 -5.165693 6 C pz
517 4.968449 19 O s 546 -3.967454 20 O s
101 3.852130 4 C s 257 3.513368 10 C px
Vector 276 Occ=0.000000D+00 E= 1.275678D+00
MO Center= -1.1D+00, -2.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.066190 7 C s 39 9.558166 2 C s
397 8.847088 15 C s 194 -7.763297 8 C s
314 7.513612 12 C s 199 7.344980 8 C px
141 7.280054 6 C px 368 -7.228699 14 C s
72 6.237889 3 C s 68 -5.438256 3 C s
Vector 277 Occ=0.000000D+00 E= 1.279432D+00
MO Center= -1.3D-01, -4.4D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -12.258518 11 C s 252 11.376510 10 C s
426 -9.418570 16 C s 253 8.220083 10 C px
398 -7.687921 15 C px 39 7.267604 2 C s
368 6.080324 14 C s 137 5.989412 6 C px
165 -5.388802 7 C s 166 5.145324 7 C px
Vector 278 Occ=0.000000D+00 E= 1.289505D+00
MO Center= -1.7D-01, 1.6D-01, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -12.534110 11 C s 252 11.962936 10 C s
426 11.435514 16 C s 310 10.874397 12 C s
397 -10.103234 15 C s 339 -6.518283 13 C s
368 6.499712 14 C s 284 -6.408693 11 C pz
429 -4.994053 16 C pz 166 -4.891398 7 C px
Vector 279 Occ=0.000000D+00 E= 1.295720D+00
MO Center= -4.9D-01, -3.8D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.647051 7 C s 194 -7.139644 8 C s
426 -6.933943 16 C s 368 5.552806 14 C s
398 -5.301182 15 C px 339 5.163536 13 C s
397 5.064776 15 C s 310 -3.968709 12 C s
136 -3.856046 6 C s 137 -3.828556 6 C px
Vector 280 Occ=0.000000D+00 E= 1.303753D+00
MO Center= -7.4D-01, -1.8D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 8.611521 16 C px 194 8.401897 8 C s
168 7.921223 7 C pz 197 7.288640 8 C pz
398 6.956767 15 C px 252 -6.703568 10 C s
426 6.356559 16 C s 97 6.069853 4 C s
400 -5.742464 15 C pz 397 -5.671355 15 C s
Vector 281 Occ=0.000000D+00 E= 1.307694D+00
MO Center= -5.2D-01, 6.2D-02, 6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 15.974914 15 C s 97 12.817419 4 C s
136 -10.389112 6 C s 281 9.274231 11 C s
368 -7.703507 14 C s 252 -6.931951 10 C s
166 -6.794094 7 C px 310 -6.562071 12 C s
68 -6.497314 3 C s 199 -5.869438 8 C px
Vector 282 Occ=0.000000D+00 E= 1.314329D+00
MO Center= -7.0D-01, 1.8D-01, 3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.493164 7 C s 426 -14.780025 16 C s
397 11.358218 15 C s 310 -9.472751 12 C s
97 8.177348 4 C s 136 -7.934818 6 C s
398 -6.264465 15 C px 429 5.687599 16 C pz
141 4.082546 6 C px 104 4.050065 4 C pz
Vector 283 Occ=0.000000D+00 E= 1.316951D+00
MO Center= 6.3D-01, 2.6D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 19.100999 16 C s 310 -15.434971 12 C s
397 11.239084 15 C s 252 -9.374676 10 C s
165 -8.841106 7 C s 339 7.299701 13 C s
398 6.092722 15 C px 400 -5.147648 15 C pz
315 4.818951 12 C px 166 -4.631601 7 C px
Vector 284 Occ=0.000000D+00 E= 1.322891D+00
MO Center= 5.6D-01, 5.2D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.689795 7 C s 339 -13.503125 13 C s
252 10.354652 10 C s 397 9.013345 15 C s
136 8.394353 6 C s 426 -8.283735 16 C s
97 -7.743861 4 C s 166 7.539543 7 C px
369 7.084080 14 C px 197 -6.793292 8 C pz
Vector 285 Occ=0.000000D+00 E= 1.333297D+00
MO Center= -2.0D-01, 2.7D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.948949 10 C s 339 -18.859967 13 C s
310 14.689628 12 C s 397 -14.548012 15 C s
400 13.409474 15 C pz 165 -10.167469 7 C s
255 8.937931 10 C pz 194 -8.317884 8 C s
97 7.197183 4 C s 369 6.846072 14 C px
Vector 286 Occ=0.000000D+00 E= 1.335779D+00
MO Center= -1.5D+00, -1.2D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.936225 3 C s 426 -9.936519 16 C s
397 8.811672 15 C s 137 -8.052328 6 C px
97 -7.640451 4 C s 165 6.558844 7 C s
69 6.337627 3 C px 168 5.951375 7 C pz
398 -5.187321 15 C px 314 -4.812634 12 C s
Vector 287 Occ=0.000000D+00 E= 1.340706D+00
MO Center= -6.6D-01, -2.6D-01, -6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.138182 11 C s 368 -9.160603 14 C s
310 -8.190706 12 C s 141 5.703150 6 C px
400 5.554188 15 C pz 10 5.341250 1 O s
72 5.319292 3 C s 398 4.911703 15 C px
314 4.844788 12 C s 194 -4.635468 8 C s
Vector 288 Occ=0.000000D+00 E= 1.343280D+00
MO Center= 1.5D-01, 1.5D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -7.622267 12 C s 252 7.529742 10 C s
314 6.674446 12 C s 97 6.204766 4 C s
368 6.129154 14 C s 397 -5.345681 15 C s
194 -5.242486 8 C s 168 -5.139085 7 C pz
68 -4.876271 3 C s 256 -4.854740 10 C s
Vector 289 Occ=0.000000D+00 E= 1.345435D+00
MO Center= -5.9D-02, -1.1D-02, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.818897 2 C s 368 -13.630966 14 C s
194 -11.421442 8 C s 281 9.840273 11 C s
310 -8.793357 12 C s 398 8.114172 15 C px
199 7.424288 8 C px 369 6.953284 14 C px
397 6.634314 15 C s 97 -5.991092 4 C s
Vector 290 Occ=0.000000D+00 E= 1.351805D+00
MO Center= -8.2D-01, -1.9D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.287620 6 C s 97 -13.044461 4 C s
68 12.885561 3 C s 339 -8.775308 13 C s
165 -8.635490 7 C s 281 -7.428593 11 C s
252 7.119676 10 C s 314 6.889635 12 C s
39 -6.491247 2 C s 256 -5.667057 10 C s
Vector 291 Occ=0.000000D+00 E= 1.363440D+00
MO Center= 1.7D+00, 1.5D-01, -3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 10.718460 16 C s 165 -7.477408 7 C s
136 6.756400 6 C s 97 -6.083700 4 C s
194 -5.216181 8 C s 68 5.166509 3 C s
397 -3.286662 15 C s 168 -3.003440 7 C pz
256 -2.804909 10 C s 104 -2.687415 4 C pz
Vector 292 Occ=0.000000D+00 E= 1.371364D+00
MO Center= 3.7D-01, -5.0D-02, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 13.812894 12 C s 136 8.483200 6 C s
39 -6.900624 2 C s 314 -6.367026 12 C s
199 -6.171077 8 C px 256 6.028242 10 C s
397 -5.926934 15 C s 194 -5.735415 8 C s
97 -5.398740 4 C s 101 -5.150289 4 C s
Vector 293 Occ=0.000000D+00 E= 1.375004D+00
MO Center= 1.0D+00, 1.0D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.743319 6 C s 281 -10.428510 11 C s
166 9.421415 7 C px 165 -8.375320 7 C s
426 -7.153010 16 C s 195 -7.104053 8 C px
369 6.512607 14 C px 400 5.550267 15 C pz
137 4.975901 6 C px 252 4.540700 10 C s
Vector 294 Occ=0.000000D+00 E= 1.378391D+00
MO Center= 6.2D-01, 2.4D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 14.897460 16 C s 252 -10.327082 10 C s
398 7.654312 15 C px 97 7.582911 4 C s
368 -7.040704 14 C s 314 6.169196 12 C s
400 -6.150284 15 C pz 255 -5.852797 10 C pz
39 5.662197 2 C s 141 5.670217 6 C px
Vector 295 Occ=0.000000D+00 E= 1.384997D+00
MO Center= 1.2D+00, 1.4D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.051012 2 C s 426 8.948099 16 C s
166 -7.919587 7 C px 255 7.857691 10 C pz
199 7.623756 8 C px 339 7.070310 13 C s
195 6.776115 8 C px 314 6.682330 12 C s
343 -6.420967 13 C s 397 -5.978224 15 C s
Vector 296 Occ=0.000000D+00 E= 1.391510D+00
MO Center= 6.6D-01, 7.2D-02, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -10.194851 12 C s 281 10.051110 11 C s
252 8.407494 10 C s 371 -7.026491 14 C pz
165 -6.915837 7 C s 339 -6.252632 13 C s
372 6.242954 14 C s 343 6.096104 13 C s
253 -6.044598 10 C px 397 -6.016455 15 C s
Vector 297 Occ=0.000000D+00 E= 1.393936D+00
MO Center= -8.5D-01, -2.2D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 13.865067 11 C s 426 -12.963924 16 C s
68 11.496030 3 C s 252 -10.436574 10 C s
97 -8.881105 4 C s 168 8.541867 7 C pz
194 8.242516 8 C s 310 -6.251377 12 C s
165 6.182958 7 C s 427 6.120015 16 C px
Vector 298 Occ=0.000000D+00 E= 1.402789D+00
MO Center= -5.8D-01, -1.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.352024 8 C s 252 8.240460 10 C s
168 7.626888 7 C pz 166 -6.676022 7 C px
136 -6.446452 6 C s 68 5.824062 3 C s
137 -5.459373 6 C px 165 -5.360820 7 C s
197 4.913085 8 C pz 397 -4.883612 15 C s
Vector 299 Occ=0.000000D+00 E= 1.413159D+00
MO Center= -4.3D-01, -3.2D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 16.643818 11 C s 39 -14.114697 2 C s
310 -11.556447 12 C s 165 10.745054 7 C s
252 -10.327866 10 C s 195 -9.994052 8 C px
397 9.467735 15 C s 194 9.073892 8 C s
42 -8.032073 2 C pz 136 -7.664773 6 C s
Vector 300 Occ=0.000000D+00 E= 1.417381D+00
MO Center= 2.0D-01, 3.0D-02, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.103138 8 C s 281 10.418024 11 C s
39 -9.919644 2 C s 97 -8.835919 4 C s
195 -8.400403 8 C px 42 -8.035144 2 C pz
136 7.995174 6 C s 339 7.812854 13 C s
253 -7.125924 10 C px 10 -6.428486 1 O s
Vector 301 Occ=0.000000D+00 E= 1.426162D+00
MO Center= 3.5D-01, 4.2D-02, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.197808 2 C s 252 6.796731 10 C s
368 -6.173713 14 C s 426 5.788248 16 C s
281 -5.018707 11 C s 400 3.130065 15 C pz
195 3.029220 8 C px 168 -2.847847 7 C pz
199 2.800538 8 C px 282 2.411645 11 C px
Vector 302 Occ=0.000000D+00 E= 1.431705D+00
MO Center= 1.4D+00, 1.5D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.701646 8 C s 136 -9.553967 6 C s
368 9.144688 14 C s 339 -8.786762 13 C s
168 7.158562 7 C pz 252 -6.369103 10 C s
165 -6.137340 7 C s 197 4.953135 8 C pz
255 -4.874797 10 C pz 166 -4.587475 7 C px
Vector 303 Occ=0.000000D+00 E= 1.437250D+00
MO Center= 1.1D+00, 2.5D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 14.695472 14 C s 397 -10.556242 15 C s
166 -9.648935 7 C px 282 -7.027217 11 C px
310 6.755428 12 C s 194 6.535114 8 C s
340 5.652001 13 C px 311 -5.479314 12 C px
313 -5.487857 12 C pz 398 -5.390115 15 C px
Vector 304 Occ=0.000000D+00 E= 1.448510D+00
MO Center= 1.7D+00, 3.4D-01, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.897313 10 C s 256 11.786767 10 C s
285 11.490503 11 C s 310 10.594476 12 C s
314 -10.515896 12 C s 282 -10.062448 11 C px
343 -9.943253 13 C s 400 9.770945 15 C pz
286 9.605052 11 C px 369 8.091549 14 C px
Vector 305 Occ=0.000000D+00 E= 1.457942D+00
MO Center= 6.3D-01, 2.7D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -11.808038 15 C s 368 11.240593 14 C s
39 -10.139138 2 C s 194 7.970478 8 C s
168 7.277842 7 C pz 252 -5.865869 10 C s
427 5.091893 16 C px 314 4.940620 12 C s
68 4.465680 3 C s 42 -3.777088 2 C pz
Vector 306 Occ=0.000000D+00 E= 1.458397D+00
MO Center= -8.4D-01, -6.2D-02, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 15.543478 16 C s 397 7.874832 15 C s
368 -6.319548 14 C s 165 -5.868156 7 C s
256 5.204971 10 C s 136 -5.088647 6 C s
253 -5.051463 10 C px 252 -4.850304 10 C s
281 4.800637 11 C s 170 -4.734326 7 C px
Vector 307 Occ=0.000000D+00 E= 1.464889D+00
MO Center= -9.6D-01, -2.5D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -10.598876 7 C s 281 10.563722 11 C s
136 10.484567 6 C s 426 8.947274 16 C s
68 8.065751 3 C s 253 -6.361237 10 C px
397 5.677709 15 C s 310 -5.497611 12 C s
97 -4.772077 4 C s 398 4.771836 15 C px
Vector 308 Occ=0.000000D+00 E= 1.474245D+00
MO Center= -3.0D-01, -3.8D-02, -4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 18.886499 8 C s 97 -10.390547 4 C s
252 8.802419 10 C s 136 -7.821790 6 C s
137 -5.874821 6 C px 168 5.876523 7 C pz
39 -5.266961 2 C s 624 -5.282792 27 H s
166 -5.250056 7 C px 431 4.110273 16 C px
Vector 309 Occ=0.000000D+00 E= 1.481195D+00
MO Center= 1.6D+00, 2.3D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -25.919940 12 C s 281 25.077069 11 C s
339 22.740450 13 C s 368 -15.096875 14 C s
398 12.786527 15 C px 252 -11.233335 10 C s
397 10.849232 15 C s 371 10.682301 14 C pz
253 -10.440824 10 C px 284 9.623070 11 C pz
Vector 310 Occ=0.000000D+00 E= 1.485111D+00
MO Center= -2.3D-01, -2.6D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 12.480532 10 C s 39 7.826029 2 C s
166 -6.805712 7 C px 165 -6.089778 7 C s
429 -5.956867 16 C pz 310 -5.670945 12 C s
426 5.384574 16 C s 139 5.354533 6 C pz
513 -4.934662 19 O s 194 -4.484340 8 C s
Vector 311 Occ=0.000000D+00 E= 1.492806D+00
MO Center= -4.0D-01, -2.7D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.918039 8 C s 165 -11.171044 7 C s
426 -9.590236 16 C s 168 8.216140 7 C pz
368 6.007306 14 C s 252 5.971322 10 C s
339 -5.800580 13 C s 197 5.723004 8 C pz
484 5.051294 18 O s 139 -4.634689 6 C pz
Vector 312 Occ=0.000000D+00 E= 1.494728D+00
MO Center= 1.2D+00, -4.3D-02, -9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 13.989832 14 C s 339 -5.163294 13 C s
199 4.443111 8 C px 141 4.295310 6 C px
340 4.314639 13 C px 371 -4.224801 14 C pz
310 -4.000257 12 C s 398 -4.004888 15 C px
624 3.974028 27 H s 314 3.927710 12 C s
Vector 313 Occ=0.000000D+00 E= 1.510396D+00
MO Center= 7.2D-01, 1.1D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -10.746855 16 C s 194 10.260422 8 C s
397 6.749257 15 C s 339 -5.310751 13 C s
68 -4.844036 3 C s 317 4.378212 12 C pz
168 4.189479 7 C pz 286 4.177786 11 C px
343 -4.079765 13 C s 136 3.964180 6 C s
Vector 314 Occ=0.000000D+00 E= 1.519746D+00
MO Center= -3.6D-01, -1.5D-01, -9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.681380 15 C s 165 9.361339 7 C s
194 -9.128207 8 C s 282 -7.595999 11 C px
369 7.154828 14 C px 252 -7.059327 10 C s
342 -6.117755 13 C pz 313 -5.783756 12 C pz
426 -5.128744 16 C s 429 4.746845 16 C pz
Vector 315 Occ=0.000000D+00 E= 1.530279D+00
MO Center= -1.4D+00, -2.2D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.048180 14 C s 397 -10.622760 15 C s
194 -9.248633 8 C s 314 8.528606 12 C s
513 -7.953168 19 O s 165 6.968454 7 C s
426 6.734096 16 C s 256 -6.387053 10 C s
139 6.344231 6 C pz 168 -6.113766 7 C pz
Vector 316 Occ=0.000000D+00 E= 1.536913D+00
MO Center= 4.9D-01, 3.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.330645 7 C s 426 -5.536408 16 C s
339 -5.355242 13 C s 317 5.142212 12 C pz
199 5.032035 8 C px 252 4.880145 10 C s
286 4.892444 11 C px 136 4.705929 6 C s
39 -4.433183 2 C s 343 -4.151579 13 C s
Vector 317 Occ=0.000000D+00 E= 1.543001D+00
MO Center= 6.2D-01, 1.1D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.630346 10 C s 398 -11.813735 15 C px
136 -10.440900 6 C s 397 -10.030423 15 C s
68 9.837092 3 C s 165 8.895196 7 C s
281 -8.729997 11 C s 282 8.219489 11 C px
371 -7.888386 14 C pz 369 -7.709934 14 C px
Vector 318 Occ=0.000000D+00 E= 1.554844D+00
MO Center= -5.0D-01, -1.6D-01, 4.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 20.606334 8 C s 136 12.576133 6 C s
39 -12.252939 2 C s 68 8.768103 3 C s
97 -8.433598 4 C s 165 -7.286260 7 C s
42 -6.595556 2 C pz 195 -6.104002 8 C px
168 5.937541 7 C pz 397 5.489137 15 C s
Vector 319 Occ=0.000000D+00 E= 1.560440D+00
MO Center= -1.2D+00, -4.4D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -11.035336 8 C s 97 10.326607 4 C s
397 8.681843 15 C s 165 -7.986031 7 C s
368 -6.573187 14 C s 199 -5.559936 8 C px
343 5.468466 13 C s 136 5.297192 6 C s
40 5.199595 2 C px 398 5.225459 15 C px
Vector 320 Occ=0.000000D+00 E= 1.566434D+00
MO Center= 2.7D-03, 4.2D-02, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 14.530687 15 C s 398 8.545222 15 C px
97 -8.096733 4 C s 168 8.083902 7 C pz
369 7.493702 14 C px 139 -7.440015 6 C pz
165 -6.608746 7 C s 427 6.384795 16 C px
513 6.243581 19 O s 166 5.923545 7 C px
Vector 321 Occ=0.000000D+00 E= 1.578494D+00
MO Center= -3.1D-01, -7.8D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 21.975920 14 C s 339 -19.975558 13 C s
310 10.432905 12 C s 397 -9.761307 15 C s
314 8.402796 12 C s 426 -8.237542 16 C s
136 -8.157755 6 C s 256 -6.892174 10 C s
97 6.752099 4 C s 371 -6.706750 14 C pz
Vector 322 Occ=0.000000D+00 E= 1.583698D+00
MO Center= 1.1D+00, 1.7D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -12.941570 14 C s 199 12.183096 8 C px
343 -11.185513 13 C s 339 10.465338 13 C s
397 9.255248 15 C s 346 8.894225 13 C pz
257 7.934575 10 C px 285 7.311564 11 C s
172 -7.200401 7 C pz 97 7.155093 4 C s
Vector 323 Occ=0.000000D+00 E= 1.587046D+00
MO Center= -8.3D-01, -1.5D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 17.013456 8 C s 368 -16.246273 14 C s
165 -13.991883 7 C s 398 12.321258 15 C px
39 -12.209506 2 C s 252 -12.263298 10 C s
397 12.094149 15 C s 426 10.953194 16 C s
281 9.770058 11 C s 314 -8.720651 12 C s
Vector 324 Occ=0.000000D+00 E= 1.594388D+00
MO Center= 3.1D-01, -2.8D-02, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 9.505844 10 C px 255 -8.758618 10 C pz
398 -7.393437 15 C px 282 7.298601 11 C px
252 7.148210 10 C s 281 -6.841308 11 C s
426 -6.758108 16 C s 400 -6.551135 15 C pz
194 5.794363 8 C s 168 5.699380 7 C pz
Vector 325 Occ=0.000000D+00 E= 1.595960D+00
MO Center= 6.0D-01, 2.5D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.426903 7 C s 252 10.787499 10 C s
368 7.449128 14 C s 97 6.333978 4 C s
281 -5.908375 11 C s 227 -5.499612 9 O s
369 5.149812 14 C px 340 4.827360 13 C px
223 -4.765729 9 O s 310 4.491999 12 C s
Vector 326 Occ=0.000000D+00 E= 1.610483D+00
MO Center= 8.7D-01, 1.2D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 10.299105 13 C s 368 -10.322618 14 C s
195 -5.350237 8 C px 194 5.155163 8 C s
371 4.852893 14 C pz 314 -4.732532 12 C s
427 4.404655 16 C px 39 -4.280782 2 C s
397 3.949727 15 C s 398 3.916367 15 C px
Vector 327 Occ=0.000000D+00 E= 1.615625D+00
MO Center= 4.8D-01, 1.5D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 12.967843 16 C s 339 12.461207 13 C s
398 12.267117 15 C px 368 -10.975517 14 C s
429 -9.680449 16 C pz 165 -9.535816 7 C s
39 -9.123303 2 C s 397 -8.666344 15 C s
371 7.906725 14 C pz 252 6.926684 10 C s
Vector 328 Occ=0.000000D+00 E= 1.621929D+00
MO Center= -8.3D-01, -1.3D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 11.525996 15 C s 426 -9.852660 16 C s
97 -9.723359 4 C s 39 9.019006 2 C s
252 -7.000757 10 C s 136 6.693193 6 C s
166 6.511161 7 C px 168 6.431919 7 C pz
400 -6.116074 15 C pz 427 5.316511 16 C px
Vector 329 Occ=0.000000D+00 E= 1.625997D+00
MO Center= 5.6D-01, -8.9D-02, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.378419 2 C s 368 14.002463 14 C s
397 -14.033924 15 C s 426 13.492340 16 C s
400 -13.338246 15 C pz 68 -10.095477 3 C s
252 9.578644 10 C s 194 -9.443795 8 C s
255 -8.116778 10 C pz 281 -8.071343 11 C s
Vector 330 Occ=0.000000D+00 E= 1.638846D+00
MO Center= -1.1D+00, -9.3D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -14.907968 7 C s 136 13.741211 6 C s
252 -10.889970 10 C s 400 -8.738069 15 C pz
255 -8.687610 10 C pz 97 -8.627638 4 C s
194 7.436938 8 C s 281 7.089744 11 C s
139 -6.899123 6 C pz 168 6.780217 7 C pz
Vector 331 Occ=0.000000D+00 E= 1.640794D+00
MO Center= 1.2D+00, 2.6D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.872130 12 C s 310 -12.745430 12 C s
339 10.906227 13 C s 72 10.773849 3 C s
281 10.344983 11 C s 256 -9.393631 10 C s
141 9.175530 6 C px 39 -8.772273 2 C s
68 8.424458 3 C s 165 7.952879 7 C s
Vector 332 Occ=0.000000D+00 E= 1.652237D+00
MO Center= 1.9D-01, -5.7D-02, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.348125 2 C s 314 15.527525 12 C s
256 -12.781867 10 C s 68 -10.863713 3 C s
310 -9.981852 12 C s 199 9.148825 8 C px
72 8.378520 3 C s 281 8.142399 11 C s
259 7.390997 10 C pz 136 7.314980 6 C s
Vector 333 Occ=0.000000D+00 E= 1.662371D+00
MO Center= -2.9D-01, -9.0D-02, -7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.193271 8 C s 426 11.351465 16 C s
227 -10.999357 9 O s 39 -10.533893 2 C s
223 -9.813111 9 O s 398 9.448914 15 C px
252 8.899088 10 C s 68 7.621917 3 C s
314 -7.261087 12 C s 197 -7.136222 8 C pz
Vector 334 Occ=0.000000D+00 E= 1.671473D+00
MO Center= -9.8D-01, -4.1D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 17.809325 15 C s 252 -14.740235 10 C s
426 -14.009652 16 C s 68 10.722424 3 C s
368 -9.978012 14 C s 136 -9.474128 6 C s
165 9.288091 7 C s 194 -8.722355 8 C s
339 8.759516 13 C s 314 -7.521098 12 C s
Vector 335 Occ=0.000000D+00 E= 1.686509D+00
MO Center= -2.2D-01, -2.4D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 21.577199 10 C s 397 -19.689741 15 C s
400 18.403454 15 C pz 339 -15.609071 13 C s
255 15.407865 10 C pz 368 11.954217 14 C s
165 11.184430 7 C s 310 11.105038 12 C s
369 9.702952 14 C px 343 -9.219849 13 C s
Vector 336 Occ=0.000000D+00 E= 1.688959D+00
MO Center= 4.8D-01, 3.2D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 10.478730 15 C px 165 9.926124 7 C s
223 -9.139111 9 O s 426 8.834428 16 C s
194 -8.623564 8 C s 136 -8.555714 6 C s
429 -7.787811 16 C pz 253 -6.981287 10 C px
68 -6.196500 3 C s 197 -6.108818 8 C pz
Vector 337 Occ=0.000000D+00 E= 1.704629D+00
MO Center= 6.4D-01, 9.9D-03, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 15.347003 8 C s 165 -10.375690 7 C s
426 9.909012 16 C s 68 7.877184 3 C s
252 7.227589 10 C s 39 -6.959309 2 C s
227 -6.286463 9 O s 400 4.959956 15 C pz
398 4.779333 15 C px 429 -4.593843 16 C pz
Vector 338 Occ=0.000000D+00 E= 1.710606D+00
MO Center= -2.3D-01, -1.4D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 28.684101 8 C s 39 -20.973679 2 C s
252 19.983410 10 C s 397 -16.104347 15 C s
281 -15.341458 11 C s 368 14.242355 14 C s
68 12.017715 3 C s 165 -11.893515 7 C s
398 -10.360305 15 C px 310 9.625661 12 C s
Vector 339 Occ=0.000000D+00 E= 1.725384D+00
MO Center= 2.9D-01, -7.1D-02, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 20.710903 16 C s 429 -17.049890 16 C pz
398 16.542692 15 C px 165 -13.370430 7 C s
166 -12.051177 7 C px 368 -10.997543 14 C s
397 -10.653164 15 C s 252 10.390612 10 C s
455 10.051362 17 O s 197 6.691288 8 C pz
Vector 340 Occ=0.000000D+00 E= 1.736575D+00
MO Center= -5.6D-02, 3.8D-02, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 22.225293 10 C s 136 18.182431 6 C s
397 -15.346937 15 C s 281 -14.388757 11 C s
400 13.618461 15 C pz 166 12.956787 7 C px
168 -12.684315 7 C pz 368 12.199600 14 C s
310 11.259505 12 C s 255 10.555287 10 C pz
Vector 341 Occ=0.000000D+00 E= 1.748373D+00
MO Center= -1.6D+00, -3.4D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.917787 6 C s 429 12.175449 16 C pz
398 -12.075673 15 C px 426 -11.082758 16 C s
397 10.375041 15 C s 166 10.173418 7 C px
39 -9.370150 2 C s 455 -7.937955 17 O s
68 7.303152 3 C s 368 7.309262 14 C s
Vector 342 Occ=0.000000D+00 E= 1.757968D+00
MO Center= 4.1D-01, 6.7D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 24.313565 7 C s 397 21.111820 15 C s
194 -21.004755 8 C s 429 15.261996 16 C pz
426 -13.807412 16 C s 39 13.662881 2 C s
255 -11.914388 10 C pz 400 -11.658934 15 C pz
455 -11.581870 17 O s 68 -11.232139 3 C s
Vector 343 Occ=0.000000D+00 E= 1.769279D+00
MO Center= -1.3D+00, -5.1D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.051885 7 C s 136 -9.860993 6 C s
97 8.113036 4 C s 397 6.519761 15 C s
400 -6.047440 15 C pz 255 -5.987541 10 C pz
223 -5.520539 9 O s 166 -4.679041 7 C px
227 -4.695101 9 O s 195 4.642458 8 C px
Vector 344 Occ=0.000000D+00 E= 1.775529D+00
MO Center= 6.6D-01, 4.9D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 13.229416 7 C s 194 -9.960610 8 C s
168 -8.848769 7 C pz 197 -8.580394 8 C pz
97 8.443808 4 C s 136 -7.850019 6 C s
68 -6.613346 3 C s 252 6.563426 10 C s
39 4.645093 2 C s 427 -4.479180 16 C px
Vector 345 Occ=0.000000D+00 E= 1.797232D+00
MO Center= -1.3D+00, -4.0D-01, -2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.369722 7 C s 39 9.230928 2 C s
397 7.882096 15 C s 223 -7.236284 9 O s
195 5.988610 8 C px 281 5.552251 11 C s
227 -5.316915 9 O s 42 4.594176 2 C pz
253 -4.590672 10 C px 426 -4.358386 16 C s
Vector 346 Occ=0.000000D+00 E= 1.810079D+00
MO Center= 1.0D+00, 6.3D-02, -5.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.462752 2 C s 252 -10.459959 10 C s
368 -9.808239 14 C s 397 8.196022 15 C s
398 8.100922 15 C px 195 6.076492 8 C px
426 5.928226 16 C s 166 -4.971738 7 C px
310 -4.466979 12 C s 199 4.406854 8 C px
Vector 347 Occ=0.000000D+00 E= 1.816674D+00
MO Center= 1.0D+00, 7.9D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.208699 8 C s 427 9.883163 16 C px
165 -9.707935 7 C s 400 -9.755631 15 C pz
39 -8.259656 2 C s 426 7.490381 16 C s
168 7.280163 7 C pz 397 -7.219163 15 C s
368 6.926596 14 C s 255 -6.538747 10 C pz
Vector 348 Occ=0.000000D+00 E= 1.831385D+00
MO Center= -9.7D-01, -8.0D-02, 4.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 10.202895 7 C px 137 9.316153 6 C px
97 8.642853 4 C s 168 -7.724837 7 C pz
136 6.851505 6 C s 397 6.856496 15 C s
194 -6.415814 8 C s 197 -5.281873 8 C pz
252 -5.301427 10 C s 429 4.530672 16 C pz
Vector 349 Occ=0.000000D+00 E= 1.836250D+00
MO Center= -9.9D-01, -1.2D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 16.189581 16 C s 168 -10.742582 7 C pz
97 -9.403519 4 C s 166 -8.197704 7 C px
197 -7.838645 8 C pz 429 -7.002171 16 C pz
223 -6.710024 9 O s 195 6.585053 8 C px
398 6.251261 15 C px 227 -5.010405 9 O s
Vector 350 Occ=0.000000D+00 E= 1.852919D+00
MO Center= -1.7D+00, -1.9D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 13.670976 7 C px 426 -13.278749 16 C s
97 12.188586 4 C s 195 -9.914307 8 C px
39 -8.048414 2 C s 168 7.949665 7 C pz
139 -7.657750 6 C pz 194 7.398671 8 C s
429 6.746142 16 C pz 42 -6.657924 2 C pz
Vector 351 Occ=0.000000D+00 E= 1.893244D+00
MO Center= -1.1D+00, -4.7D-01, -5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 8.094580 15 C s 426 -7.720728 16 C s
97 -5.988638 4 C s 398 -5.983447 15 C px
427 -5.900668 16 C px 429 5.221659 16 C pz
197 -4.952831 8 C pz 166 4.804475 7 C px
39 -4.719763 2 C s 168 -4.553271 7 C pz
Vector 352 Occ=0.000000D+00 E= 1.914949D+00
MO Center= -8.0D-01, 2.9D-02, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 10.702775 16 C s 398 8.648640 15 C px
97 8.304017 4 C s 368 -7.931264 14 C s
168 -7.114178 7 C pz 137 6.636652 6 C px
429 -6.179187 16 C pz 165 -6.130074 7 C s
339 5.549428 13 C s 281 4.582063 11 C s
Vector 353 Occ=0.000000D+00 E= 1.933121D+00
MO Center= -9.4D-02, -3.1D-03, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.396093 8 C s 397 -5.390679 15 C s
339 -4.800743 13 C s 97 -4.640474 4 C s
39 -4.279848 2 C s 310 4.202813 12 C s
281 -4.181040 11 C s 368 3.632207 14 C s
427 3.030663 16 C px 35 2.881392 2 C s
Vector 354 Occ=0.000000D+00 E= 1.944323D+00
MO Center= -1.9D+00, -4.0D-01, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.719456 4 C s 168 -6.105883 7 C pz
426 5.455882 16 C s 197 -4.834852 8 C pz
573 -3.885970 22 H s 93 -3.510940 4 C s
137 3.259977 6 C px 111 -3.091718 4 C dxx
170 -2.986142 7 C px 64 2.951651 3 C s
Vector 355 Occ=0.000000D+00 E= 1.976642D+00
MO Center= 2.6D-01, 1.2D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -6.596574 16 C s 197 -6.550440 8 C pz
166 6.352392 7 C px 40 -5.489115 2 C px
165 4.982825 7 C s 398 -4.874770 15 C px
429 3.860812 16 C pz 168 -3.476506 7 C pz
368 3.151287 14 C s 252 3.056247 10 C s
Vector 356 Occ=0.000000D+00 E= 1.984202D+00
MO Center= -1.6D+00, -8.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.590616 7 C s 194 -4.221940 8 C s
197 -3.386460 8 C pz 68 -3.244982 3 C s
40 -2.994105 2 C px 42 2.301148 2 C pz
136 -2.169800 6 C s 82 -2.055558 3 C dxx
213 2.009389 8 C dzz 199 -1.980445 8 C px
Vector 357 Occ=0.000000D+00 E= 1.985953D+00
MO Center= 1.2D+00, 5.2D-01, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.566095 8 C s 165 -3.554643 7 C s
166 3.208838 7 C px 426 -2.958546 16 C s
398 -2.496237 15 C px 39 -2.415197 2 C s
93 -2.211520 4 C s 195 -2.199006 8 C px
139 -2.183294 6 C pz 116 -2.141309 4 C dzz
Vector 358 Occ=0.000000D+00 E= 2.049635D+00
MO Center= 3.2D+00, 6.0D-01, -7.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 7.737177 15 C pz 255 7.159622 10 C pz
313 -5.416144 12 C pz 252 5.340929 10 C s
368 -5.258841 14 C s 342 -4.636684 13 C pz
339 4.435554 13 C s 369 4.393348 14 C px
282 -4.244057 11 C px 398 3.981248 15 C px
Vector 359 Occ=0.000000D+00 E= 2.057819D+00
MO Center= 4.6D-03, -1.7D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.641256 7 C px 165 -4.163605 7 C s
194 4.153403 8 C s 426 -4.163710 16 C s
368 3.584126 14 C s 195 -3.565334 8 C px
97 3.277142 4 C s 136 3.201220 6 C s
398 -3.087331 15 C px 168 2.931515 7 C pz
Vector 360 Occ=0.000000D+00 E= 2.066502D+00
MO Center= -2.0D+00, 1.1D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.825604 7 C s 252 -4.368364 10 C s
166 -4.259013 7 C px 194 -4.099078 8 C s
137 -3.853529 6 C px 281 3.322895 11 C s
136 -3.202532 6 C s 400 -3.124017 15 C pz
195 3.079826 8 C px 397 2.476503 15 C s
Vector 361 Occ=0.000000D+00 E= 2.096616D+00
MO Center= -4.2D-02, 2.4D-01, 9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -5.285045 12 C s 281 4.897840 11 C s
168 -3.754239 7 C pz 197 -3.707742 8 C pz
194 -3.518563 8 C s 339 3.498457 13 C s
68 -3.275035 3 C s 326 -2.721909 12 C dxz
397 2.514911 15 C s 355 -2.392336 13 C dxz
Vector 362 Occ=0.000000D+00 E= 2.096959D+00
MO Center= 2.0D+00, 6.3D-01, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 1.943930 14 C dyz 502 1.448891 18 O dyz
398 1.180151 15 C px 136 -1.150164 6 C s
195 -1.119273 8 C px 517 1.119582 19 O s
354 -1.080048 13 C dxy 314 -1.049741 12 C s
150 1.025486 6 C dxx 368 -0.950782 14 C s
Vector 363 Occ=0.000000D+00 E= 2.103476D+00
MO Center= 2.3D+00, 2.5D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.532371 12 C s 197 -5.759678 8 C pz
168 -4.883838 7 C pz 165 4.261843 7 C s
68 -3.791426 3 C s 339 -3.772747 13 C s
355 3.745755 13 C dxz 281 -3.723444 11 C s
326 3.608751 12 C dxz 297 3.528435 11 C dxz
Vector 364 Occ=0.000000D+00 E= 2.109753D+00
MO Center= 6.2D-01, 1.6D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.160204 11 C s 310 -10.007769 12 C s
339 8.377129 13 C s 252 -8.004655 10 C s
368 -6.840794 14 C s 398 6.828052 15 C px
426 6.360237 16 C s 253 -5.776191 10 C px
371 5.331483 14 C pz 168 -4.888897 7 C pz
Vector 365 Occ=0.000000D+00 E= 2.143054D+00
MO Center= -3.1D-01, -3.7D-02, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.483668 11 C s 398 7.952864 15 C px
252 -7.614903 10 C s 339 7.409631 13 C s
310 -6.865201 12 C s 368 -6.717291 14 C s
168 6.465317 7 C pz 194 6.461914 8 C s
371 5.698861 14 C pz 400 -4.441923 15 C pz
Vector 366 Occ=0.000000D+00 E= 2.159430D+00
MO Center= 2.9D-01, -8.2D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -4.944661 12 C s 166 4.741797 7 C px
397 4.730963 15 C s 281 4.576977 11 C s
314 -4.526534 12 C s 398 4.472552 15 C px
339 4.199420 13 C s 371 4.019145 14 C pz
253 -3.682267 10 C px 256 3.663710 10 C s
Vector 367 Occ=0.000000D+00 E= 2.169371D+00
MO Center= -4.1D-01, -6.6D-02, 2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.144161 7 C s 517 -5.035317 19 O s
624 4.176190 27 H s 197 -3.870384 8 C pz
393 3.348207 15 C s 416 3.363627 15 C dzz
440 -3.282627 16 C dxx 248 -3.126826 10 C s
271 -3.124874 10 C dzz 429 2.989934 16 C pz
Vector 368 Occ=0.000000D+00 E= 2.179447D+00
MO Center= -8.2D-01, -3.3D-01, -5.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.222532 3 C s 426 3.813448 16 C s
429 -3.741253 16 C pz 398 3.618208 15 C px
165 -3.497347 7 C s 397 -3.207763 15 C s
368 -2.735862 14 C s 40 2.658910 2 C px
136 -2.620858 6 C s 42 -2.585186 2 C pz
Vector 369 Occ=0.000000D+00 E= 2.220309D+00
MO Center= -1.3D+00, -8.4D-02, 8.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.721814 10 C s 281 -4.307313 11 C s
398 -3.665883 15 C px 368 3.621138 14 C s
68 -3.555467 3 C s 97 3.397095 4 C s
339 -3.266221 13 C s 42 3.163364 2 C pz
400 2.995965 15 C pz 184 2.800344 7 C dzz
Vector 370 Occ=0.000000D+00 E= 2.255259D+00
MO Center= -2.2D+00, 1.1D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.801970 6 C s 97 -5.868847 4 C s
166 5.796415 7 C px 139 -3.675469 6 C pz
397 3.552881 15 C s 165 -3.516324 7 C s
194 -2.738320 8 C s 314 -2.718843 12 C s
93 2.519233 4 C s 252 -2.489956 10 C s
Vector 371 Occ=0.000000D+00 E= 2.269041D+00
MO Center= -2.2D+00, -2.5D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.128957 4 C s 194 -5.032754 8 C s
165 4.769775 7 C s 136 -4.349125 6 C s
39 4.306106 2 C s 68 -3.096491 3 C s
139 2.621157 6 C pz 166 -2.372939 7 C px
542 -2.325641 20 O s 195 2.312380 8 C px
Vector 372 Occ=0.000000D+00 E= 2.279160D+00
MO Center= 1.2D+00, 2.3D-01, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 4.843241 24 H s 310 4.565081 12 C s
339 -4.374804 13 C s 281 -4.281262 11 C s
324 -4.233196 12 C dxx 306 -3.826964 12 C s
326 3.625260 12 C dxz 397 -3.546498 15 C s
197 -2.983785 8 C pz 300 2.991576 11 C dzz
Vector 373 Occ=0.000000D+00 E= 2.300743D+00
MO Center= -9.9D-01, -4.3D-01, -5.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 4.528398 16 C s 165 -4.000090 7 C s
573 -3.399321 22 H s 593 -3.121285 24 H s
139 2.995037 6 C pz 166 -2.974184 7 C px
324 2.948758 12 C dxx 306 2.887011 12 C s
300 -2.828523 11 C dzz 84 2.750094 3 C dxz
Vector 374 Occ=0.000000D+00 E= 2.308804D+00
MO Center= -1.2D+00, 2.7D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.471300 7 C s 368 3.941997 14 C s
542 -3.545562 20 O s 603 -3.230879 25 H s
314 -3.065090 12 C s 141 -2.951070 6 C px
593 2.709549 24 H s 310 2.548182 12 C s
339 -2.533097 13 C s 72 -2.509649 3 C s
Vector 375 Occ=0.000000D+00 E= 2.336984D+00
MO Center= 8.2D-01, 3.5D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.360763 10 C s 603 4.359929 25 H s
368 -3.580667 14 C s 542 -3.594170 20 O s
97 -3.528149 4 C s 136 3.476577 6 C s
300 3.433067 11 C dzz 583 -3.381002 23 H s
39 -3.339766 2 C s 355 -3.330001 13 C dxz
Vector 376 Occ=0.000000D+00 E= 2.355353D+00
MO Center= -5.9D-01, 2.3D-01, 9.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.958166 7 C pz 455 3.736542 17 O s
427 3.602582 16 C px 97 3.319144 4 C s
165 3.260239 7 C s 400 -3.172346 15 C pz
255 -3.104116 10 C pz 136 -3.068111 6 C s
426 -2.797123 16 C s 194 2.396107 8 C s
Vector 377 Occ=0.000000D+00 E= 2.380061D+00
MO Center= -1.4D+00, -1.2D-01, 2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.916154 7 C px 426 -4.330903 16 C s
195 -3.828077 8 C px 194 2.985573 8 C s
542 2.970319 20 O s 42 -2.910226 2 C pz
14 -2.838824 1 O s 97 2.755254 4 C s
199 -2.595419 8 C px 314 -2.549983 12 C s
Vector 378 Occ=0.000000D+00 E= 2.387032D+00
MO Center= 1.3D+00, 2.1D-01, 2.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 6.942242 24 H s 300 6.793570 11 C dzz
324 -6.571712 12 C dxx 306 -6.288007 12 C s
583 -6.178953 23 H s 277 5.758691 11 C s
326 5.020404 12 C dxz 310 4.678108 12 C s
335 3.741492 13 C s 603 -3.598712 25 H s
Vector 379 Occ=0.000000D+00 E= 2.395612D+00
MO Center= -8.7D-01, -2.6D-01, -4.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.094519 3 C s 10 -3.719128 1 O s
39 -3.703590 2 C s 97 -3.636187 4 C s
194 3.619510 8 C s 136 2.518399 6 C s
165 -2.469325 7 C s 197 2.213602 8 C pz
42 -2.193717 2 C pz 98 -2.084854 4 C px
Vector 380 Occ=0.000000D+00 E= 2.445182D+00
MO Center= -1.4D+00, -9.2D-01, -1.6D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.780607 1 O s 563 -6.237366 21 H s
39 -6.140994 2 C s 68 4.629158 3 C s
11 -4.103663 1 O px 314 -3.364247 12 C s
195 -2.733123 8 C px 256 2.674926 10 C s
181 -2.574025 7 C dxz 97 -2.428393 4 C s
Vector 381 Occ=0.000000D+00 E= 2.454036D+00
MO Center= 8.0D-01, 6.4D-02, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.406473 9 O s 613 3.515839 26 H s
603 3.220451 25 H s 563 3.017840 21 H s
593 -2.844173 24 H s 355 -2.803465 13 C dxz
440 -2.751932 16 C dxx 326 -2.672901 12 C dxz
310 -2.620539 12 C s 416 2.567292 15 C dzz
Vector 382 Occ=0.000000D+00 E= 2.485006D+00
MO Center= 8.2D-01, 7.7D-02, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.098703 9 O s 300 8.706500 11 C dzz
583 -8.458783 23 H s 484 8.269320 18 O s
593 7.894413 24 H s 310 7.170931 12 C s
326 7.178535 12 C dxz 324 -6.630035 12 C dxx
603 -6.423427 25 H s 281 -5.742965 11 C s
Vector 383 Occ=0.000000D+00 E= 2.492852D+00
MO Center= -5.5D-01, 1.3D-01, 9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 7.855474 19 O s 97 -5.639374 4 C s
165 5.456281 7 C s 484 -4.036772 18 O s
426 -3.957741 16 C s 613 3.873204 26 H s
429 3.606645 16 C pz 139 -3.496273 6 C pz
583 3.498565 23 H s 593 -3.509973 24 H s
Vector 384 Occ=0.000000D+00 E= 2.510633D+00
MO Center= 6.7D-01, 3.7D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 10.927140 18 O s 387 -5.155581 14 C dzz
487 -3.954570 18 O pz 97 3.689498 4 C s
371 -3.630509 14 C pz 603 -3.483676 25 H s
343 -3.373339 13 C s 168 -3.343303 7 C pz
285 3.177754 11 C s 68 -3.014872 3 C s
Vector 385 Occ=0.000000D+00 E= 2.534955D+00
MO Center= -2.3D+00, 3.2D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.761564 8 C s 10 -7.091165 1 O s
68 6.804779 3 C s 97 -6.308602 4 C s
633 -5.146203 28 H s 513 5.011699 19 O s
42 -4.383866 2 C pz 484 4.075988 18 O s
166 -3.879624 7 C px 137 -3.477414 6 C px
Vector 386 Occ=0.000000D+00 E= 2.573408D+00
MO Center= -1.8D+00, -1.3D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.022271 1 O s 513 -5.529807 19 O s
139 4.528386 6 C pz 633 -4.286836 28 H s
252 -4.180523 10 C s 542 4.134281 20 O s
194 -3.424765 8 C s 58 -2.887256 2 C dzz
165 2.832119 7 C s 136 2.555496 6 C s
Vector 387 Occ=0.000000D+00 E= 2.595284D+00
MO Center= -7.3D-01, -3.7D-02, 7.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.859971 10 C s 281 -4.354566 11 C s
166 -4.259172 7 C px 194 4.089748 8 C s
314 3.945398 12 C s 10 -3.678895 1 O s
268 -3.668203 10 C dxz 136 -3.557327 6 C s
310 3.454251 12 C s 141 3.358745 6 C px
Vector 388 Occ=0.000000D+00 E= 2.598481D+00
MO Center= 1.0D+00, 1.1D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 11.210216 9 O s 368 7.286358 14 C s
281 -6.541649 11 C s 484 -6.546729 18 O s
253 5.144829 10 C px 10 -4.918312 1 O s
355 4.858372 13 C dxz 326 4.773707 12 C dxz
398 -4.755668 15 C px 310 4.471340 12 C s
Vector 389 Occ=0.000000D+00 E= 2.614949D+00
MO Center= -1.2D+00, -3.4D-01, 5.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 9.035987 19 O s 39 6.724547 2 C s
68 -5.984854 3 C s 223 -4.486687 9 O s
623 -4.256969 27 H s 84 4.017369 3 C dxz
314 3.830418 12 C s 10 3.614748 1 O s
573 -3.604158 22 H s 42 3.559250 2 C pz
Vector 390 Occ=0.000000D+00 E= 2.658382D+00
MO Center= 1.2D+00, 1.3D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.245189 9 O s 339 8.114972 13 C s
355 -5.923363 13 C dxz 310 -5.828376 12 C s
603 5.590751 25 H s 252 -4.884914 10 C s
326 -4.635052 12 C dxz 387 4.276440 14 C dzz
194 -4.158351 8 C s 484 -3.882779 18 O s
Vector 391 Occ=0.000000D+00 E= 2.671958D+00
MO Center= 1.4D+00, 5.3D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 7.053434 16 C s 398 5.647027 15 C px
484 -5.109699 18 O s 371 4.219600 14 C pz
223 -3.983747 9 O s 384 -3.665575 14 C dxz
339 3.315030 13 C s 623 3.173482 27 H s
400 -3.140156 15 C pz 513 -3.113331 19 O s
Vector 392 Occ=0.000000D+00 E= 2.705365D+00
MO Center= -5.2D-01, -2.5D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.146341 7 C s 455 -6.188475 17 O s
181 5.639775 7 C dxz 195 4.550849 8 C px
445 4.262459 16 C dzz 10 3.909567 1 O s
339 -3.884027 13 C s 252 3.773430 10 C s
413 -3.762465 15 C dxz 310 3.723857 12 C s
Vector 393 Occ=0.000000D+00 E= 2.732461D+00
MO Center= -4.0D-01, 2.8D-02, 8.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 10.267004 17 O s 252 7.215825 10 C s
194 6.322362 8 C s 429 -6.124703 16 C pz
397 -6.016163 15 C s 426 -5.805200 16 C s
400 4.896233 15 C pz 281 -4.602372 11 C s
458 -4.399001 17 O pz 168 3.897662 7 C pz
Vector 394 Occ=0.000000D+00 E= 2.749156D+00
MO Center= 2.9D+00, 5.2D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -1.811027 16 C s 194 1.774375 8 C s
252 1.261653 10 C s 199 1.214822 8 C px
403 1.186911 15 C py 168 1.148378 7 C pz
455 1.139519 17 O s 400 1.127357 15 C pz
484 1.002481 18 O s 170 -0.939101 7 C px
Vector 395 Occ=0.000000D+00 E= 2.818529D+00
MO Center= -3.3D-01, -2.6D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.150967 16 C dxz 39 4.127017 2 C s
136 -3.127601 6 C s 268 -3.046685 10 C dxz
484 -3.049046 18 O s 223 2.934835 9 O s
152 -2.523137 6 C dxz 97 2.358110 4 C s
281 -2.184818 11 C s 413 -2.153279 15 C dxz
Vector 396 Occ=0.000000D+00 E= 2.844498D+00
MO Center= 7.0D-03, -1.9D-01, -3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.377876 9 O s 513 -4.237697 19 O s
97 3.152052 4 C s 314 3.161364 12 C s
210 3.074702 8 C dxz 195 -3.011685 8 C px
400 -2.983123 15 C pz 208 -2.953540 8 C dxx
427 2.866751 16 C px 181 2.719691 7 C dxz
Vector 397 Occ=0.000000D+00 E= 2.848184D+00
MO Center= -8.3D-01, 5.9D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.222422 6 C s 166 5.130418 7 C px
194 3.609241 8 C s 513 -3.623925 19 O s
68 3.470228 3 C s 72 -3.430168 3 C s
201 3.286104 8 C pz 455 -3.220925 17 O s
165 -3.083478 7 C s 314 -2.956292 12 C s
Vector 398 Occ=0.000000D+00 E= 2.879322D+00
MO Center= -1.9D+00, 2.3D-01, 4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.149369 8 C s 97 -3.490415 4 C s
517 -3.282965 19 O s 223 3.223530 9 O s
624 3.185133 27 H s 623 -3.000579 27 H s
68 2.949618 3 C s 103 -2.936440 4 C py
368 2.916549 14 C s 137 -2.868458 6 C px
Vector 399 Occ=0.000000D+00 E= 2.888427D+00
MO Center= 1.2D+00, 2.7D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.786913 2 C s 368 4.266924 14 C s
281 -3.967563 11 C s 593 3.841259 24 H s
397 -3.498688 15 C s 194 -3.365463 8 C s
310 3.369148 12 C s 195 3.130307 8 C px
10 3.078543 1 O s 252 3.039133 10 C s
Vector 400 Occ=0.000000D+00 E= 2.907098D+00
MO Center= -6.4D-01, -5.9D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.445089 2 C s 136 -6.057739 6 C s
166 -5.341556 7 C px 197 5.018435 8 C pz
168 4.458026 7 C pz 40 3.292211 2 C px
137 -3.178808 6 C px 513 3.025536 19 O s
429 -2.955047 16 C pz 455 2.734723 17 O s
Vector 401 Occ=0.000000D+00 E= 2.923150D+00
MO Center= 2.9D+00, 5.3D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.448965 14 C s 398 -1.746402 15 C px
314 1.510834 12 C s 426 -1.504746 16 C s
168 1.210335 7 C pz 308 -1.124538 12 C py
223 0.996463 9 O s 400 -0.933044 15 C pz
253 0.926024 10 C px 199 0.876946 8 C px
Vector 402 Occ=0.000000D+00 E= 2.924940D+00
MO Center= 2.3D+00, 5.0D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.998447 14 C s 398 -2.856774 15 C px
194 2.782926 8 C s 314 2.581591 12 C s
442 2.184612 16 C dxz 426 -2.012118 16 C s
400 -1.920438 15 C pz 152 -1.900424 6 C dxz
72 1.772029 3 C s 256 -1.678419 10 C s
Vector 403 Occ=0.000000D+00 E= 2.930229D+00
MO Center= 2.2D+00, 6.0D-01, 6.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.902583 14 C s 194 3.614042 8 C s
168 2.919488 7 C pz 314 2.833128 12 C s
400 -2.498518 15 C pz 398 -2.468191 15 C px
255 -2.242116 10 C pz 72 2.209664 3 C s
426 -2.036263 16 C s 256 -1.928374 10 C s
Vector 404 Occ=0.000000D+00 E= 2.940213D+00
MO Center= -1.4D+00, -3.4D-01, -5.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.284670 6 C s 166 3.746320 7 C px
139 -3.317643 6 C pz 194 -2.926474 8 C s
573 -2.828749 22 H s 68 -2.665835 3 C s
513 2.518140 19 O s 426 -2.420920 16 C s
42 2.220583 2 C pz 137 2.152420 6 C px
Vector 405 Occ=0.000000D+00 E= 2.988811D+00
MO Center= 5.8D-01, -3.7D-02, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.943017 8 C s 39 -3.938579 2 C s
223 3.889934 9 O s 455 3.484117 17 O s
429 -3.439057 16 C pz 165 -3.178182 7 C s
397 -2.922720 15 C s 68 2.611413 3 C s
256 -2.607205 10 C s 97 -2.466879 4 C s
Vector 406 Occ=0.000000D+00 E= 3.008575D+00
MO Center= 1.0D+00, 3.9D-02, -3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -4.738028 8 C s 39 4.314539 2 C s
455 -4.306618 17 O s 223 -4.272200 9 O s
165 4.102315 7 C s 210 -3.527056 8 C dxz
429 3.406704 16 C pz 413 3.249204 15 C dxz
268 3.100413 10 C dxz 195 3.034012 8 C px
Vector 407 Occ=0.000000D+00 E= 3.010805D+00
MO Center= 3.3D+00, 5.3D-01, -6.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 11.020992 15 C s 368 -4.848051 14 C s
223 -4.528082 9 O s 593 4.006733 24 H s
255 -3.871840 10 C pz 252 -3.773141 10 C s
426 -3.193195 16 C s 371 3.092424 14 C pz
253 -3.076346 10 C px 603 2.443062 25 H s
Vector 408 Occ=0.000000D+00 E= 3.046360D+00
MO Center= -1.5D+00, -3.9D-03, 1.5D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
624 6.150586 27 H s 368 3.929339 14 C s
398 -3.919731 15 C px 426 -3.763925 16 C s
460 3.171992 17 O px 513 -2.399991 19 O s
431 -2.272776 16 C px 484 2.222931 18 O s
427 -2.109077 16 C px 170 2.045815 7 C px
Vector 409 Occ=0.000000D+00 E= 3.050767D+00
MO Center= 1.0D+00, 2.0D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.194392 9 O s 97 1.628963 4 C s
171 -1.476938 7 C py 194 1.393676 8 C s
624 -1.369188 27 H s 39 -1.220355 2 C s
210 1.211784 8 C dxz 195 -1.203478 8 C px
413 -1.197875 15 C dxz 314 1.108145 12 C s
Vector 410 Occ=0.000000D+00 E= 3.104313D+00
MO Center= -2.6D+00, -7.4D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.439883 3 C s 39 6.389231 2 C s
194 -3.836426 8 C s 136 3.599285 6 C s
573 -3.335590 22 H s 64 3.203250 3 C s
139 -3.148794 6 C pz 118 2.643395 5 H s
69 -2.607139 3 C px 97 -2.552545 4 C s
Vector 411 Occ=0.000000D+00 E= 3.118913D+00
MO Center= -4.6D-01, -2.1D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.327379 12 C s 339 3.375187 13 C s
368 -3.313374 14 C s 68 2.911319 3 C s
72 2.718035 3 C s 603 2.657389 25 H s
256 -2.628580 10 C s 583 -2.581718 23 H s
141 2.538800 6 C px 284 -2.448168 11 C pz
Vector 412 Occ=0.000000D+00 E= 3.129845D+00
MO Center= 9.4D-01, -6.7D-02, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.499431 10 C s 97 4.014892 4 C s
368 -4.022517 14 C s 583 -3.796615 23 H s
603 3.686297 25 H s 284 -3.660948 11 C pz
339 3.401056 13 C s 281 -3.324448 11 C s
340 -2.923008 13 C px 68 -2.649137 3 C s
Vector 413 Occ=0.000000D+00 E= 3.135660D+00
MO Center= 7.9D-01, 2.1D-02, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.517040 4 C s 194 -2.610975 8 C s
252 -2.618149 10 C s 281 2.422978 11 C s
284 2.295120 11 C pz 165 2.262123 7 C s
583 2.084960 23 H s 397 2.027825 15 C s
223 -1.997026 9 O s 368 1.914068 14 C s
Vector 414 Occ=0.000000D+00 E= 3.169817D+00
MO Center= -1.5D-01, -7.2D-02, 1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.127501 4 C s 199 -1.960391 8 C px
256 1.740092 10 C s 194 -1.727898 8 C s
101 -1.518025 4 C s 137 1.328412 6 C px
431 1.291845 16 C px 257 -1.197007 10 C px
170 -1.187712 7 C px 104 1.167216 4 C pz
Vector 415 Occ=0.000000D+00 E= 3.189825D+00
MO Center= 1.6D+00, 2.1D-01, -2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.782261 9 O s 39 -6.314808 2 C s
194 5.930870 8 C s 195 -3.714929 8 C px
97 -3.580962 4 C s 136 3.429731 6 C s
368 3.321152 14 C s 42 -2.814622 2 C pz
68 2.625496 3 C s 166 2.616445 7 C px
Vector 416 Occ=0.000000D+00 E= 3.217896D+00
MO Center= -1.4D-01, -1.9D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.177112 7 C pz 281 2.051793 11 C s
253 -1.875152 10 C px 427 1.812406 16 C px
573 -1.720826 22 H s 398 1.686410 15 C px
513 1.672286 19 O s 194 1.648757 8 C s
40 1.634872 2 C px 252 -1.488765 10 C s
Vector 417 Occ=0.000000D+00 E= 3.222468D+00
MO Center= 4.8D-01, -9.2D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.496203 9 O s 97 -3.713823 4 C s
136 3.190491 6 C s 281 -2.815109 11 C s
68 2.740362 3 C s 252 2.728053 10 C s
166 2.609262 7 C px 426 -2.451159 16 C s
398 -2.092990 15 C px 253 1.999286 10 C px
Vector 418 Occ=0.000000D+00 E= 3.241354D+00
MO Center= 1.7D-01, -1.1D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.174674 4 C s 136 -4.828507 6 C s
68 -4.240997 3 C s 194 -4.048440 8 C s
39 3.952069 2 C s 118 -3.379146 5 H s
42 2.496692 2 C pz 166 -2.379408 7 C px
139 1.966223 6 C pz 100 1.913506 4 C pz
Vector 419 Occ=0.000000D+00 E= 3.244897D+00
MO Center= 1.1D-01, -1.1D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.819518 4 C s 136 -3.670586 6 C s
68 -3.600090 3 C s 118 -3.339399 5 H s
194 -3.235978 8 C s 39 2.857643 2 C s
223 2.533939 9 O s 513 -2.463229 19 O s
42 2.103210 2 C pz 426 2.102613 16 C s
Vector 420 Occ=0.000000D+00 E= 3.252205D+00
MO Center= 3.9D-01, -1.9D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.928242 2 C s 136 -2.862953 6 C s
194 -2.238953 8 C s 97 2.212045 4 C s
165 1.821199 7 C s 68 -1.552129 3 C s
42 1.114388 2 C pz 53 -1.103016 2 C dxx
118 -1.096689 5 H s 69 -1.077839 3 C px
Vector 421 Occ=0.000000D+00 E= 3.260269D+00
MO Center= 6.6D-02, -4.2D-02, -4.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.192407 9 O s 136 3.301106 6 C s
97 -3.167906 4 C s 166 2.512240 7 C px
168 -2.299114 7 C pz 137 1.788672 6 C px
281 -1.688993 11 C s 141 -1.623103 6 C px
104 -1.565260 4 C pz 170 1.500268 7 C px
Vector 422 Occ=0.000000D+00 E= 3.298952D+00
MO Center= 2.4D+00, 5.1D-01, 2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 6.625981 18 O s 252 5.912265 10 C s
339 -5.106629 13 C s 281 -4.813475 11 C s
398 -3.724413 15 C px 400 3.665506 15 C pz
368 3.611425 14 C s 223 3.527000 9 O s
426 -3.526666 16 C s 310 2.987704 12 C s
Vector 423 Occ=0.000000D+00 E= 3.322055D+00
MO Center= -2.8D-01, -3.4D-01, -5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.932184 1 O s 39 3.384991 2 C s
68 -3.035107 3 C s 513 2.969648 19 O s
397 2.253837 15 C s 413 1.881002 15 C dxz
268 1.860432 10 C dxz 42 1.770077 2 C pz
181 1.764148 7 C dxz 224 -1.684252 9 O px
Vector 424 Occ=0.000000D+00 E= 3.357066D+00
MO Center= -5.7D-02, 1.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.619348 9 O s 455 -4.145159 17 O s
484 -3.257403 18 O s 542 2.877971 20 O s
68 -2.578895 3 C s 339 2.480094 13 C s
97 2.337372 4 C s 546 -2.309779 20 O s
368 2.019108 14 C s 253 1.976684 10 C px
Vector 425 Occ=0.000000D+00 E= 3.362066D+00
MO Center= 2.0D-01, -1.4D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 9.024213 16 C s 252 6.540953 10 C s
194 6.053598 8 C s 10 -4.716968 1 O s
166 -4.576507 7 C px 398 4.416550 15 C px
429 -4.437183 16 C pz 455 4.046012 17 O s
223 -3.696723 9 O s 227 -2.780881 9 O s
Vector 426 Occ=0.000000D+00 E= 3.371414D+00
MO Center= 1.4D-01, 1.6D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.874701 8 C s 199 3.513790 8 C px
223 -3.093844 9 O s 256 -2.908553 10 C s
252 -2.695919 10 C s 101 2.681806 4 C s
310 -2.615622 12 C s 542 2.563229 20 O s
546 -2.470329 20 O s 281 2.405419 11 C s
Vector 427 Occ=0.000000D+00 E= 3.392713D+00
MO Center= 6.3D-01, 1.5D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.121400 11 C s 397 4.354313 15 C s
252 -4.203913 10 C s 513 -3.616747 19 O s
455 -3.450762 17 O s 339 3.135980 13 C s
426 -3.114526 16 C s 400 -3.029575 15 C pz
253 -2.631081 10 C px 223 -2.591603 9 O s
Vector 428 Occ=0.000000D+00 E= 3.398725D+00
MO Center= -7.9D-01, -4.0D-01, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.369419 1 O s 513 -5.909465 19 O s
165 4.533197 7 C s 97 4.289462 4 C s
168 -4.274023 7 C pz 252 3.903237 10 C s
197 -3.625672 8 C pz 68 -3.552518 3 C s
194 -2.897799 8 C s 139 2.805393 6 C pz
Vector 429 Occ=0.000000D+00 E= 3.407339D+00
MO Center= 1.6D+00, 2.2D-01, -2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 2.987971 18 O s 10 2.838943 1 O s
368 2.612757 14 C s 339 -2.201950 13 C s
68 -1.788398 3 C s 136 1.603184 6 C s
371 -1.514289 14 C pz 97 -1.412166 4 C s
314 1.349432 12 C s 426 1.306519 16 C s
Vector 430 Occ=0.000000D+00 E= 3.410788D+00
MO Center= 2.8D-01, -4.9D-02, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.607867 7 C pz 10 2.591095 1 O s
141 2.365433 6 C px 368 2.303838 14 C s
104 2.247613 4 C pz 197 2.196082 8 C pz
165 -2.028403 7 C s 199 -1.946052 8 C px
136 1.930185 6 C s 139 -1.837444 6 C pz
Vector 431 Occ=0.000000D+00 E= 3.425840D+00
MO Center= 1.2D+00, 2.6D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 6.562410 18 O s 194 -4.808568 8 C s
368 4.114243 14 C s 223 -3.351641 9 O s
310 3.329455 12 C s 426 3.261589 16 C s
455 -3.213654 17 O s 168 -2.875178 7 C pz
488 -2.816322 18 O s 402 2.475720 15 C px
Vector 432 Occ=0.000000D+00 E= 3.432970D+00
MO Center= 5.4D-01, 8.6D-02, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 5.471008 17 O s 484 -5.009509 18 O s
10 4.224276 1 O s 199 -3.599281 8 C px
194 -3.404115 8 C s 368 -3.379160 14 C s
314 -3.321467 12 C s 398 3.049651 15 C px
256 2.937452 10 C s 513 2.946111 19 O s
Vector 433 Occ=0.000000D+00 E= 3.449324D+00
MO Center= 1.2D+00, 2.0D-02, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.400244 12 C s 397 -5.340153 15 C s
194 -4.013397 8 C s 484 3.695829 18 O s
223 -3.332331 9 O s 255 3.138287 10 C pz
314 -3.007098 12 C s 400 3.013685 15 C pz
168 -2.983472 7 C pz 197 -2.703564 8 C pz
Vector 434 Occ=0.000000D+00 E= 3.457989D+00
MO Center= 1.4D+00, 1.5D-01, -3.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.535442 4 C s 455 3.007069 17 O s
199 -2.603078 8 C px 136 -2.136109 6 C s
314 -2.101351 12 C s 256 1.928046 10 C s
397 -1.918773 15 C s 542 -1.880289 20 O s
10 1.699549 1 O s 429 -1.545732 16 C pz
Vector 435 Occ=0.000000D+00 E= 3.458995D+00
MO Center= 3.0D-01, -2.6D-02, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.957936 7 C s 397 4.936696 15 C s
97 -4.341322 4 C s 484 -3.921321 18 O s
197 -3.342959 8 C pz 223 -2.731046 9 O s
310 -2.740500 12 C s 136 2.464265 6 C s
168 -2.466901 7 C pz 371 2.382470 14 C pz
Vector 436 Occ=0.000000D+00 E= 3.474683D+00
MO Center= 1.7D+00, 2.9D-01, -1.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 3.361086 12 C px 343 -3.198113 13 C s
256 3.046055 10 C s 223 2.867736 9 O s
484 -2.784626 18 O s 285 2.707621 11 C s
314 -2.560145 12 C s 281 -2.495065 11 C s
165 2.209391 7 C s 286 2.132768 11 C px
Vector 437 Occ=0.000000D+00 E= 3.480850D+00
MO Center= -5.6D-02, -1.7D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.626398 4 C s 10 4.522902 1 O s
194 -3.818745 8 C s 136 -3.013707 6 C s
71 -2.966773 3 C pz 68 -2.802587 3 C s
455 2.757274 17 O s 39 2.395244 2 C s
199 -2.381494 8 C px 42 2.343179 2 C pz
Vector 438 Occ=0.000000D+00 E= 3.490126D+00
MO Center= 1.0D+00, 1.4D-01, -3.4D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 6.078919 15 C s 223 -5.003096 9 O s
455 -4.441225 17 O s 255 -3.085272 10 C pz
165 2.822145 7 C s 194 -2.660178 8 C s
168 -2.573878 7 C pz 136 -2.264286 6 C s
195 2.223420 8 C px 513 -2.164261 19 O s
Vector 439 Occ=0.000000D+00 E= 3.506734D+00
MO Center= 5.8D-01, -4.6D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.680742 15 C s 223 -4.346708 9 O s
310 -4.345198 12 C s 368 3.269232 14 C s
255 -2.514025 10 C pz 284 2.060460 11 C pz
426 -1.923526 16 C s 97 1.832039 4 C s
583 1.699259 23 H s 288 1.479132 11 C pz
Vector 440 Occ=0.000000D+00 E= 3.518191D+00
MO Center= -3.5D-01, -2.8D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.789331 8 C s 310 3.316704 12 C s
165 2.722478 7 C s 397 -2.724289 15 C s
368 2.594401 14 C s 40 -2.312380 2 C px
542 2.292808 20 O s 339 -2.086170 13 C s
97 -1.958952 4 C s 181 -1.935928 7 C dxz
Vector 441 Occ=0.000000D+00 E= 3.530546D+00
MO Center= 2.8D+00, 4.8D-01, -4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.523928 10 C s 284 -3.443540 11 C pz
97 3.347840 4 C s 368 -2.992360 14 C s
583 -2.812809 23 H s 340 -2.727600 13 C px
344 -2.549530 13 C px 371 2.558588 14 C pz
603 2.463793 25 H s 604 2.176143 25 H s
Vector 442 Occ=0.000000D+00 E= 3.536794D+00
MO Center= -2.2D-01, -1.6D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.286347 2 C s 223 -5.223236 9 O s
194 -4.988611 8 C s 252 -4.205552 10 C s
165 4.085829 7 C s 195 4.022847 8 C px
42 3.745422 2 C pz 455 -3.679239 17 O s
542 3.686111 20 O s 10 3.326138 1 O s
Vector 443 Occ=0.000000D+00 E= 3.541355D+00
MO Center= -2.2D-01, 1.4D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.520434 4 C s 426 6.319341 16 C s
136 -5.725298 6 C s 339 4.785612 13 C s
252 -4.589628 10 C s 166 -4.446217 7 C px
542 -4.264570 20 O s 368 -4.079323 14 C s
68 -3.933734 3 C s 398 3.712010 15 C px
Vector 444 Occ=0.000000D+00 E= 3.554742D+00
MO Center= 2.1D-01, -2.8D-01, -8.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.062308 9 O s 252 5.767513 10 C s
310 4.818416 12 C s 97 -4.542442 4 C s
339 -4.531117 13 C s 68 4.297046 3 C s
281 -4.142151 11 C s 368 3.831359 14 C s
10 -3.772944 1 O s 39 -3.143647 2 C s
Vector 445 Occ=0.000000D+00 E= 3.562505D+00
MO Center= -2.7D-01, -2.9D-02, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.622120 2 C s 455 3.339908 17 O s
223 -3.103520 9 O s 166 -2.891966 7 C px
429 -2.673220 16 C pz 368 -2.556269 14 C s
10 2.457771 1 O s 310 -2.368512 12 C s
546 -2.260321 20 O s 513 -2.197038 19 O s
Vector 446 Occ=0.000000D+00 E= 3.575969D+00
MO Center= 1.4D+00, 2.5D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 5.934942 13 C s 455 5.398350 17 O s
194 4.186935 8 C s 343 -3.691990 13 C s
429 -3.507799 16 C pz 166 -3.232207 7 C px
252 -3.132038 10 C s 513 -3.007620 19 O s
257 2.986670 10 C px 285 2.774499 11 C s
Vector 447 Occ=0.000000D+00 E= 3.578404D+00
MO Center= 6.8D-02, -1.1D-01, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.268019 13 C s 455 3.146875 17 O s
368 -3.094387 14 C s 252 -2.360931 10 C s
429 -2.348500 16 C pz 68 2.129907 3 C s
118 -2.064502 5 H s 398 2.044866 15 C px
40 2.027357 2 C px 542 1.883991 20 O s
Vector 448 Occ=0.000000D+00 E= 3.580128D+00
MO Center= -1.3D-02, -6.3D-03, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.588319 16 C s 166 -5.892476 7 C px
455 5.670263 17 O s 398 5.420299 15 C px
429 -5.428736 16 C pz 368 -4.874244 14 C s
68 4.728172 3 C s 371 4.068027 14 C pz
484 -3.482453 18 O s 542 3.466437 20 O s
Vector 449 Occ=0.000000D+00 E= 3.584377D+00
MO Center= -6.5D-01, -4.0D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -4.609287 13 C s 310 4.564963 12 C s
68 3.394675 3 C s 368 3.216625 14 C s
455 -3.207348 17 O s 194 -2.919872 8 C s
72 -2.856658 3 C s 426 2.804425 16 C s
141 -2.697098 6 C px 314 -2.651012 12 C s
Vector 450 Occ=0.000000D+00 E= 3.616002D+00
MO Center= 2.0D-01, 4.9D-02, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.675773 4 C s 136 -3.685505 6 C s
252 -3.630339 10 C s 400 -3.135741 15 C pz
281 2.586875 11 C s 223 -2.522900 9 O s
68 -2.389479 3 C s 255 -2.357457 10 C pz
397 2.317845 15 C s 310 -2.140256 12 C s
Vector 451 Occ=0.000000D+00 E= 3.620464D+00
MO Center= 4.6D-01, 3.8D-02, 4.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.295592 10 C s 400 5.589312 15 C pz
426 -4.297914 16 C s 223 3.814018 9 O s
398 -3.524165 15 C px 371 -3.199876 14 C pz
255 2.978035 10 C pz 165 2.607623 7 C s
397 -2.263446 15 C s 68 -2.181640 3 C s
Vector 452 Occ=0.000000D+00 E= 3.628934D+00
MO Center= -6.9D-01, -3.1D-01, -2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -2.732669 15 C s 68 2.707721 3 C s
339 -2.318169 13 C s 97 -2.288384 4 C s
513 -1.865995 19 O s 542 -1.873270 20 O s
310 1.830468 12 C s 39 -1.766841 2 C s
255 1.633838 10 C pz 42 -1.602760 2 C pz
Vector 453 Occ=0.000000D+00 E= 3.638077D+00
MO Center= -6.4D-01, -1.7D-01, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.043259 11 C s 397 3.885924 15 C s
542 3.346823 20 O s 310 -2.930030 12 C s
252 -2.828860 10 C s 400 -2.536823 15 C pz
398 2.493269 15 C px 253 -2.310163 10 C px
371 2.193307 14 C pz 339 2.119966 13 C s
Vector 454 Occ=0.000000D+00 E= 3.653802D+00
MO Center= -6.1D-03, -1.9D-01, -4.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.047510 10 C s 281 -6.342225 11 C s
165 -5.107265 7 C s 397 -4.877078 15 C s
194 4.746105 8 C s 310 4.700692 12 C s
400 3.643746 15 C pz 429 -3.331319 16 C pz
339 -3.252495 13 C s 168 2.764589 7 C pz
Vector 455 Occ=0.000000D+00 E= 3.667238D+00
MO Center= 1.0D+00, 5.2D-02, -3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.308633 12 C s 281 3.075962 11 C s
429 -2.675088 16 C pz 223 -2.618262 9 O s
252 2.471032 10 C s 513 -2.470877 19 O s
368 -2.436397 14 C s 398 2.423247 15 C px
455 2.355318 17 O s 253 -2.171197 10 C px
Vector 456 Occ=0.000000D+00 E= 3.677363D+00
MO Center= 9.4D-01, 9.4D-02, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 9.922092 12 C s 281 -8.430436 11 C s
339 -7.432398 13 C s 252 6.815443 10 C s
311 -5.004134 12 C px 284 -4.237586 11 C pz
397 -4.171212 15 C s 368 4.110540 14 C s
136 3.799367 6 C s 194 -3.561551 8 C s
Vector 457 Occ=0.000000D+00 E= 3.685013D+00
MO Center= 1.1D+00, 1.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.720057 12 C s 339 -3.141891 13 C s
194 -3.014408 8 C s 281 -2.573815 11 C s
426 2.449657 16 C s 368 2.424238 14 C s
168 -2.375735 7 C pz 39 2.244854 2 C s
314 2.125875 12 C s 397 -1.966210 15 C s
Vector 458 Occ=0.000000D+00 E= 3.689507D+00
MO Center= 2.3D+00, 3.8D-01, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 7.681562 12 C s 339 -5.889042 13 C s
281 -5.742820 11 C s 368 4.842692 14 C s
194 -4.638584 8 C s 311 -3.245448 12 C px
165 3.191744 7 C s 314 3.159877 12 C s
168 -3.046913 7 C pz 284 -2.940028 11 C pz
Vector 459 Occ=0.000000D+00 E= 3.705344D+00
MO Center= 1.7D-01, -4.6D-02, -2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.621595 10 C s 368 -5.171272 14 C s
168 -5.025579 7 C pz 400 4.869430 15 C pz
513 -4.157905 19 O s 426 4.103054 16 C s
429 -3.196924 16 C pz 398 3.144458 15 C px
427 -3.105566 16 C px 139 2.947595 6 C pz
Vector 460 Occ=0.000000D+00 E= 3.710899D+00
MO Center= -9.5D-01, -3.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.512545 4 C s 165 3.304284 7 C s
68 -3.190975 3 C s 139 2.910697 6 C pz
194 -2.804898 8 C s 136 -2.753598 6 C s
98 2.363028 4 C px 168 -2.225717 7 C pz
39 2.068323 2 C s 368 -1.808089 14 C s
Vector 461 Occ=0.000000D+00 E= 3.719699D+00
MO Center= 8.2D-01, 5.7D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -6.627908 16 C s 397 6.205385 15 C s
429 5.456674 16 C pz 165 5.429110 7 C s
252 -4.944765 10 C s 398 -4.810956 15 C px
339 4.538673 13 C s 310 -4.198529 12 C s
455 -4.080726 17 O s 166 2.866677 7 C px
Vector 462 Occ=0.000000D+00 E= 3.736662D+00
MO Center= 1.8D-01, -8.1D-02, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.311301 10 C s 194 5.482508 8 C s
166 5.204889 7 C px 136 4.486774 6 C s
368 -4.240434 14 C s 165 -3.503136 7 C s
97 -3.370421 4 C s 426 -3.358204 16 C s
513 3.121505 19 O s 139 -3.003865 6 C pz
Vector 463 Occ=0.000000D+00 E= 3.740868D+00
MO Center= 8.8D-01, 7.6D-02, -1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.864169 7 C s 455 -2.481939 17 O s
429 2.145753 16 C pz 97 2.056003 4 C s
168 -1.872806 7 C pz 194 -1.743960 8 C s
398 -1.670389 15 C px 397 1.623484 15 C s
426 -1.544565 16 C s 197 -1.491891 8 C pz
Vector 464 Occ=0.000000D+00 E= 3.743063D+00
MO Center= -2.0D-01, -1.5D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.159788 8 C s 310 4.965957 12 C s
136 -4.630721 6 C s 281 -4.109839 11 C s
397 -4.020065 15 C s 368 3.926044 14 C s
168 3.604601 7 C pz 339 -3.419870 13 C s
252 3.313743 10 C s 427 3.036099 16 C px
Vector 465 Occ=0.000000D+00 E= 3.755955D+00
MO Center= 1.4D-01, 3.2D-02, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.288698 7 C s 136 -3.577188 6 C s
368 3.259084 14 C s 137 -3.215126 6 C px
39 -2.913809 2 C s 398 -2.917925 15 C px
166 -2.405304 7 C px 513 -2.007216 19 O s
69 1.929864 3 C px 426 -1.928256 16 C s
Vector 466 Occ=0.000000D+00 E= 3.764492D+00
MO Center= -4.3D-01, -2.6D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.922182 7 C s 168 -5.369828 7 C pz
197 -5.266097 8 C pz 194 -4.053367 8 C s
223 -3.876750 9 O s 195 3.657740 8 C px
314 3.127229 12 C s 136 -3.097758 6 C s
310 -2.966105 12 C s 139 2.871610 6 C pz
Vector 467 Occ=0.000000D+00 E= 3.787734D+00
MO Center= -1.5D-01, -2.0D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -6.167864 15 C px 39 5.896992 2 C s
368 5.636103 14 C s 426 -5.281901 16 C s
429 4.620010 16 C pz 455 -4.641969 17 O s
397 4.072042 15 C s 371 -3.712136 14 C pz
255 -3.548127 10 C pz 68 -3.460526 3 C s
Vector 468 Occ=0.000000D+00 E= 3.794159D+00
MO Center= 6.2D-01, 5.3D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.304495 7 C s 39 6.994209 2 C s
194 -6.281073 8 C s 281 5.481029 11 C s
68 -5.243674 3 C s 195 5.107668 8 C px
223 -4.870728 9 O s 168 -4.274337 7 C pz
42 4.112656 2 C pz 252 -4.129060 10 C s
Vector 469 Occ=0.000000D+00 E= 3.807925D+00
MO Center= -1.5D+00, -6.2D-01, -6.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.461572 11 C s 310 -4.870463 12 C s
368 -4.808448 14 C s 397 4.341922 15 C s
339 4.046617 13 C s 39 -3.874330 2 C s
194 -3.677705 8 C s 68 3.430884 3 C s
398 3.408197 15 C px 253 -3.223971 10 C px
Vector 470 Occ=0.000000D+00 E= 3.813430D+00
MO Center= -8.0D-01, -4.1D-01, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.716641 2 C s 166 -3.525183 7 C px
195 3.277561 8 C px 197 3.250819 8 C pz
252 -3.051810 10 C s 339 2.941237 13 C s
397 2.879675 15 C s 168 2.844495 7 C pz
136 -2.424298 6 C s 310 -2.252252 12 C s
Vector 471 Occ=0.000000D+00 E= 3.829684D+00
MO Center= 3.3D-01, -1.3D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.812415 8 C s 39 -5.676786 2 C s
397 -5.361739 15 C s 368 5.033630 14 C s
168 4.050215 7 C pz 97 -3.737539 4 C s
223 3.734923 9 O s 136 -3.646470 6 C s
426 -3.062214 16 C s 195 -2.921958 8 C px
Vector 472 Occ=0.000000D+00 E= 3.847227D+00
MO Center= 6.8D-03, 6.3D-02, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.599660 7 C s 368 3.044912 14 C s
118 -2.361901 5 H s 426 -2.260134 16 C s
97 -2.097520 4 C s 252 1.808243 10 C s
339 -1.677582 13 C s 371 -1.675147 14 C pz
546 1.677690 20 O s 199 -1.662757 8 C px
Vector 473 Occ=0.000000D+00 E= 3.849775D+00
MO Center= -4.7D-03, -5.4D-02, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 4.748964 15 C s 426 -3.438404 16 C s
398 -2.921649 15 C px 223 2.670527 9 O s
339 2.545185 13 C s 252 -2.444400 10 C s
429 2.310609 16 C pz 455 -2.287146 17 O s
368 -2.139831 14 C s 340 -1.933978 13 C px
Vector 474 Occ=0.000000D+00 E= 3.857135D+00
MO Center= 7.0D-01, 1.9D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.896828 11 C s 194 -4.083537 8 C s
310 -3.407788 12 C s 165 3.379864 7 C s
314 -3.057635 12 C s 256 2.958679 10 C s
72 -2.474321 3 C s 223 2.483851 9 O s
339 2.435667 13 C s 255 2.315440 10 C pz
Vector 475 Occ=0.000000D+00 E= 3.869022D+00
MO Center= -5.5D-01, -4.3D-02, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.109859 11 C s 368 -2.874883 14 C s
398 2.858659 15 C px 426 2.377878 16 C s
253 -2.121092 10 C px 310 -2.056878 12 C s
194 -2.017791 8 C s 255 1.940196 10 C pz
195 -1.779997 8 C px 268 -1.733645 10 C dxz
Vector 476 Occ=0.000000D+00 E= 3.874806D+00
MO Center= 1.8D-01, -5.0D-02, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.102917 8 C s 39 4.640249 2 C s
136 -3.653350 6 C s 397 3.567366 15 C s
165 2.868633 7 C s 139 2.622133 6 C pz
42 2.528746 2 C pz 195 2.386781 8 C px
255 -2.183271 10 C pz 97 2.071772 4 C s
Vector 477 Occ=0.000000D+00 E= 3.888919D+00
MO Center= 1.9D-01, 1.2D-01, 4.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 16.138602 16 C s 398 11.599818 15 C px
166 -10.342718 7 C px 429 -9.971531 16 C pz
136 -8.857832 6 C s 455 7.110480 17 O s
368 -7.024294 14 C s 223 -5.352368 9 O s
371 5.091776 14 C pz 397 -5.018365 15 C s
Vector 478 Occ=0.000000D+00 E= 3.896655D+00
MO Center= -6.4D-01, -2.5D-01, 6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.922283 2 C s 68 -1.920357 3 C s
42 1.853605 2 C pz 314 -1.757588 12 C s
10 1.681824 1 O s 69 -1.682691 3 C px
194 -1.558388 8 C s 426 -1.545681 16 C s
513 1.449744 19 O s 256 1.428827 10 C s
Vector 479 Occ=0.000000D+00 E= 3.912303D+00
MO Center= 4.1D-01, 8.9D-02, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 10.237894 15 C s 252 -7.616719 10 C s
426 -5.484138 16 C s 281 5.430838 11 C s
165 4.865296 7 C s 310 -4.779235 12 C s
339 4.753751 13 C s 368 -4.632426 14 C s
340 -3.385123 13 C px 513 -3.281775 19 O s
Vector 480 Occ=0.000000D+00 E= 3.916761D+00
MO Center= -4.0D-01, -1.1D-01, -3.5D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 7.207836 16 C s 398 6.050948 15 C px
368 -5.648252 14 C s 165 -4.007300 7 C s
310 -3.735540 12 C s 429 -3.718443 16 C pz
371 3.693131 14 C pz 281 3.631317 11 C s
339 3.000275 13 C s 455 2.731569 17 O s
Vector 481 Occ=0.000000D+00 E= 3.928106D+00
MO Center= 1.2D+00, 1.5D-01, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.380759 8 C s 593 3.778426 24 H s
223 3.702709 9 O s 165 -3.680686 7 C s
281 -3.529832 11 C s 583 -3.390252 23 H s
324 -3.280355 12 C dxx 300 3.045047 11 C dzz
603 -2.890958 25 H s 339 -2.811959 13 C s
Vector 482 Occ=0.000000D+00 E= 3.941210D+00
MO Center= 1.9D-01, -1.0D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.240741 11 C s 166 5.803111 7 C px
252 -4.497298 10 C s 339 4.482342 13 C s
368 -4.264521 14 C s 310 -4.201128 12 C s
397 4.172528 15 C s 136 3.722828 6 C s
314 -3.727786 12 C s 253 -3.261152 10 C px
Vector 483 Occ=0.000000D+00 E= 3.952895D+00
MO Center= 1.5D+00, 3.9D-01, 6.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -3.825559 7 C px 195 3.715265 8 C px
39 3.608954 2 C s 136 -3.076073 6 C s
168 -2.805273 7 C pz 194 -2.806622 8 C s
427 -2.640549 16 C px 252 2.561762 10 C s
426 2.154027 16 C s 400 1.892357 15 C pz
Vector 484 Occ=0.000000D+00 E= 3.971252D+00
MO Center= -4.8D-02, -3.3D-01, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 6.810764 15 C s 426 6.561283 16 C s
368 -6.206613 14 C s 339 6.135118 13 C s
166 -6.049588 7 C px 310 -4.673659 12 C s
326 4.100170 12 C dxz 227 -3.819813 9 O s
136 -3.713733 6 C s 281 3.650921 11 C s
Vector 485 Occ=0.000000D+00 E= 3.980440D+00
MO Center= -1.1D+00, -1.7D-01, 4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.535768 15 C s 339 3.896003 13 C s
368 -3.857560 14 C s 281 3.622831 11 C s
136 2.832919 6 C s 310 -2.782763 12 C s
166 2.736093 7 C px 252 -2.298472 10 C s
326 2.300811 12 C dxz 195 -2.229606 8 C px
Vector 486 Occ=0.000000D+00 E= 3.992083D+00
MO Center= -8.3D-01, -5.1D-01, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.839440 7 C px 397 4.842835 15 C s
39 4.077240 2 C s 68 -3.810354 3 C s
227 -3.323074 9 O s 136 2.989351 6 C s
199 2.932110 8 C px 255 -2.811892 10 C pz
400 -2.782533 15 C pz 326 2.602178 12 C dxz
Vector 487 Occ=0.000000D+00 E= 4.003890D+00
MO Center= -1.4D+00, -4.3D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 10.751587 14 C s 281 -9.721254 11 C s
339 -9.023762 13 C s 310 7.857680 12 C s
397 -7.892074 15 C s 398 -5.360312 15 C px
253 5.138573 10 C px 194 4.666018 8 C s
252 4.403924 10 C s 314 4.272207 12 C s
Vector 488 Occ=0.000000D+00 E= 4.021564D+00
MO Center= -7.2D-01, 1.2D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.454368 8 C s 166 6.021331 7 C px
426 -4.996791 16 C s 39 -4.528413 2 C s
427 4.241385 16 C px 168 4.015707 7 C pz
195 -3.706376 8 C px 136 3.476197 6 C s
368 3.463028 14 C s 339 -3.202585 13 C s
Vector 489 Occ=0.000000D+00 E= 4.046188D+00
MO Center= -2.2D+00, 2.4D-02, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.483383 6 C s 252 4.789466 10 C s
368 4.740634 14 C s 426 -4.271957 16 C s
165 -3.782973 7 C s 398 -3.686370 15 C px
281 -3.133124 11 C s 339 -2.915932 13 C s
397 -2.806720 15 C s 223 2.706673 9 O s
Vector 490 Occ=0.000000D+00 E= 4.051159D+00
MO Center= 2.8D+00, 4.5D-01, -6.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 12.341679 10 C s 397 -11.502159 15 C s
368 8.558067 14 C s 281 -6.907522 11 C s
339 -6.636384 13 C s 310 5.723505 12 C s
398 -4.926884 15 C px 400 4.300179 15 C pz
371 -4.176707 14 C pz 255 3.896780 10 C pz
Vector 491 Occ=0.000000D+00 E= 4.053201D+00
MO Center= 1.7D+00, 4.4D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.031051 10 C s 397 -12.500887 15 C s
368 9.131804 14 C s 281 -7.709382 11 C s
339 -7.153703 13 C s 310 6.433571 12 C s
398 -5.367847 15 C px 194 -4.594180 8 C s
400 4.588379 15 C pz 371 -4.533658 14 C pz
Vector 492 Occ=0.000000D+00 E= 4.074914D+00
MO Center= -1.4D+00, 1.9D-02, 6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 4.663624 16 C s 252 3.035591 10 C s
197 -2.626677 8 C pz 227 -2.551159 9 O s
397 -2.456505 15 C s 165 -2.418644 7 C s
223 -2.305102 9 O s 136 2.052184 6 C s
168 -2.056530 7 C pz 194 1.965632 8 C s
Vector 493 Occ=0.000000D+00 E= 4.091110D+00
MO Center= 3.9D+00, 7.4D-01, -3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 2.474175 16 C s 223 -0.970706 9 O s
397 -0.948613 15 C s 197 -0.893612 8 C pz
168 -0.860334 7 C pz 165 -0.817613 7 C s
607 -0.803620 25 H py 227 -0.791090 9 O s
252 0.794036 10 C s 610 0.744686 25 H py
Vector 494 Occ=0.000000D+00 E= 4.097868D+00
MO Center= -6.9D-01, -1.7D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.587006 16 C s 223 -4.331176 9 O s
400 -3.683981 15 C pz 255 -3.623542 10 C pz
165 -3.368706 7 C s 194 3.215275 8 C s
398 3.195711 15 C px 137 3.086367 6 C px
152 -3.085559 6 C dxz 368 -2.958264 14 C s
Vector 495 Occ=0.000000D+00 E= 4.104340D+00
MO Center= -8.6D-01, -2.5D-01, -9.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.943114 14 C s 281 -6.795161 11 C s
252 6.566176 10 C s 310 6.564773 12 C s
426 -6.212786 16 C s 397 -5.871244 15 C s
398 -5.881144 15 C px 194 -5.832878 8 C s
339 -5.856079 13 C s 165 4.183170 7 C s
Vector 496 Occ=0.000000D+00 E= 4.119947D+00
MO Center= 3.0D+00, 6.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -3.837351 16 C s 165 3.741264 7 C s
400 -3.511653 15 C pz 429 3.274625 16 C pz
252 -3.074840 10 C s 199 2.721646 8 C px
398 -2.618332 15 C px 255 -2.565685 10 C pz
397 2.480739 15 C s 346 2.447179 13 C pz
Vector 497 Occ=0.000000D+00 E= 4.123316D+00
MO Center= 3.3D+00, 4.1D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 2.921524 16 C s 398 2.291167 15 C px
368 -2.200116 14 C s 429 -2.178902 16 C pz
165 -1.708041 7 C s 281 1.530651 11 C s
166 -1.506038 7 C px 484 -1.419000 18 O s
400 1.343326 15 C pz 253 -1.275790 10 C px
Vector 498 Occ=0.000000D+00 E= 4.130378D+00
MO Center= -5.6D-01, -1.6D-01, -2.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.983895 8 C s 252 5.006595 10 C s
281 -4.042791 11 C s 166 -4.011611 7 C px
368 3.866957 14 C s 310 3.778506 12 C s
227 -3.478524 9 O s 397 -3.363245 15 C s
223 -3.335199 9 O s 339 -3.217413 13 C s
Vector 499 Occ=0.000000D+00 E= 4.149543D+00
MO Center= -1.2D+00, -2.5D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.127023 7 C s 397 4.121890 15 C s
136 -4.066683 6 C s 400 -3.696951 15 C pz
194 -3.658247 8 C s 255 -3.564068 10 C pz
252 -3.220880 10 C s 427 2.747097 16 C px
97 2.677352 4 C s 426 -2.510675 16 C s
Vector 500 Occ=0.000000D+00 E= 4.163090D+00
MO Center= 1.9D-01, -1.7D-02, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.685443 12 C s 397 -3.936566 15 C s
339 -3.122859 13 C s 593 3.136873 24 H s
306 -2.899468 12 C s 252 2.702778 10 C s
197 -2.686726 8 C pz 223 -2.697795 9 O s
168 -2.558174 7 C pz 368 2.473920 14 C s
Vector 501 Occ=0.000000D+00 E= 4.189338D+00
MO Center= -1.1D+00, -1.4D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.515012 12 C s 252 5.254928 10 C s
368 4.667318 14 C s 339 -4.550252 13 C s
397 -4.227446 15 C s 281 -3.823115 11 C s
97 -2.617884 4 C s 335 2.616781 13 C s
593 2.614402 24 H s 306 -2.600053 12 C s
Vector 502 Occ=0.000000D+00 E= 4.194421D+00
MO Center= 1.1D+00, 1.2D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 3.133560 16 C s 184 -2.643486 7 C dzz
166 -2.628737 7 C px 593 2.626374 24 H s
306 -2.168296 12 C s 190 2.114600 8 C s
324 -2.082198 12 C dxx 339 2.077561 13 C s
197 2.033234 8 C pz 152 1.894535 6 C dxz
Vector 503 Occ=0.000000D+00 E= 4.197733D+00
MO Center= -1.2D+00, -6.9D-01, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.783009 7 C s 397 6.558609 15 C s
197 -3.828238 8 C pz 223 -3.765741 9 O s
168 -2.988360 7 C pz 400 -2.867101 15 C pz
368 -2.650204 14 C s 194 -2.504068 8 C s
255 -2.408518 10 C pz 426 -2.411218 16 C s
Vector 504 Occ=0.000000D+00 E= 4.216767D+00
MO Center= -1.4D+00, -4.6D-01, -4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.177990 2 C s 368 -5.970921 14 C s
165 -4.642759 7 C s 97 4.431913 4 C s
194 -3.962444 8 C s 197 3.897280 8 C pz
398 3.824707 15 C px 40 3.716446 2 C px
310 -3.217335 12 C s 213 3.062612 8 C dzz
Vector 505 Occ=0.000000D+00 E= 4.217694D+00
MO Center= 2.3D-01, -1.6D-01, -4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 9.995121 15 C s 165 5.019614 7 C s
281 3.712738 11 C s 314 -3.726074 12 C s
252 -3.682398 10 C s 256 3.475091 10 C s
168 -3.406246 7 C pz 583 3.250868 23 H s
368 -3.194009 14 C s 300 -3.092227 11 C dzz
Vector 506 Occ=0.000000D+00 E= 4.260072D+00
MO Center= 2.0D+00, 3.7D-01, -3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.254328 11 C s 310 -4.048208 12 C s
583 3.764985 23 H s 355 3.586480 13 C dxz
277 -3.439330 11 C s 199 3.403704 8 C px
603 -3.197022 25 H s 300 -3.082640 11 C dzz
343 -2.479891 13 C s 295 -2.316849 11 C dxx
Vector 507 Occ=0.000000D+00 E= 4.271154D+00
MO Center= 1.2D+00, 5.9D-02, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 10.343182 12 C s 281 -8.211188 11 C s
339 -8.147395 13 C s 397 -8.083211 15 C s
252 6.501611 10 C s 368 5.153104 14 C s
603 -4.166360 25 H s 335 4.083205 13 C s
353 3.805517 13 C dxx 306 -3.582160 12 C s
Vector 508 Occ=0.000000D+00 E= 4.273803D+00
MO Center= -5.6D-03, -1.8D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.752427 8 C s 165 -4.154671 7 C s
195 -4.083794 8 C px 223 3.997645 9 O s
39 -3.863860 2 C s 136 3.752464 6 C s
166 2.989409 7 C px 426 -2.992573 16 C s
339 -2.908625 13 C s 168 2.527370 7 C pz
Vector 509 Occ=0.000000D+00 E= 4.300387D+00
MO Center= -2.4D-02, -1.1D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.563156 13 C s 165 6.356256 7 C s
310 -6.144061 12 C s 368 -5.153309 14 C s
179 -3.430636 7 C dxx 161 -3.292768 7 C s
281 3.290991 11 C s 68 -3.055067 3 C s
197 -2.905559 8 C pz 573 -2.805887 22 H s
Vector 510 Occ=0.000000D+00 E= 4.316596D+00
MO Center= -1.8D+00, -3.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.357323 7 C s 136 -7.581010 6 C s
39 7.227223 2 C s 310 5.420949 12 C s
339 -5.437096 13 C s 281 -5.035963 11 C s
194 -4.760758 8 C s 426 -3.900944 16 C s
68 -3.842826 3 C s 368 3.156972 14 C s
Vector 511 Occ=0.000000D+00 E= 4.331231D+00
MO Center= -2.0D+00, -4.5D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -4.375806 8 C s 136 4.238114 6 C s
310 3.435143 12 C s 39 2.784204 2 C s
281 -2.742351 11 C s 397 2.333470 15 C s
339 -2.134815 13 C s 427 -2.039531 16 C px
168 -2.016607 7 C pz 277 1.813706 11 C s
Vector 512 Occ=0.000000D+00 E= 4.342596D+00
MO Center= -2.4D-01, 6.9D-02, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.844953 6 C s 97 -4.247181 4 C s
181 -3.208223 7 C dxz 411 2.987044 15 C dxx
166 2.949170 7 C px 397 2.955390 15 C s
371 2.862428 14 C pz 168 -2.807468 7 C pz
210 -2.706268 8 C dxz 165 -2.663091 7 C s
Vector 513 Occ=0.000000D+00 E= 4.363651D+00
MO Center= 6.2D-01, 1.7D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.140793 7 C s 194 -5.756508 8 C s
368 5.239278 14 C s 39 3.213133 2 C s
339 -2.917064 13 C s 300 2.667131 11 C dzz
583 -2.675959 23 H s 326 2.534369 12 C dxz
268 -2.465866 10 C dxz 199 -2.387254 8 C px
Vector 514 Occ=0.000000D+00 E= 4.384414D+00
MO Center= -5.3D-01, -7.0D-01, -1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.253524 8 C s 165 -3.408454 7 C s
39 -3.164316 2 C s 310 2.783870 12 C s
168 2.685687 7 C pz 139 -2.559558 6 C pz
68 2.464020 3 C s 10 -2.260697 1 O s
42 -2.142345 2 C pz 513 2.104914 19 O s
Vector 515 Occ=0.000000D+00 E= 4.393361D+00
MO Center= 3.1D-01, -3.5D-02, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.820821 4 C s 339 4.399874 13 C s
136 -4.037751 6 C s 314 -3.236011 12 C s
71 -2.749939 3 C pz 313 -2.624774 12 C pz
199 -2.554753 8 C px 371 2.472733 14 C pz
197 2.421549 8 C pz 256 2.302726 10 C s
Vector 516 Occ=0.000000D+00 E= 4.401480D+00
MO Center= -3.2D-01, 3.9D-03, -8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.125282 2 C s 68 -6.762787 3 C s
252 4.579797 10 C s 310 3.173747 12 C s
440 -3.016800 16 C dxx 136 -2.996585 6 C s
368 -2.914744 14 C s 184 2.800160 7 C dzz
194 -2.668350 8 C s 342 2.625896 13 C pz
Vector 517 Occ=0.000000D+00 E= 4.410286D+00
MO Center= -1.4D+00, 2.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.523012 12 C s 72 3.346828 3 C s
97 3.153254 4 C s 256 -2.714174 10 C s
71 -2.525694 3 C pz 68 -2.444805 3 C s
194 -2.341038 8 C s 339 -2.266429 13 C s
199 2.193565 8 C px 42 2.138706 2 C pz
Vector 518 Occ=0.000000D+00 E= 4.425742D+00
MO Center= -1.7D-01, -7.8D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.145696 8 C s 39 -7.329581 2 C s
68 4.607422 3 C s 136 -4.607711 6 C s
252 4.248570 10 C s 165 3.584483 7 C s
281 -3.393843 11 C s 310 3.329419 12 C s
137 -3.147933 6 C px 168 2.879185 7 C pz
Vector 519 Occ=0.000000D+00 E= 4.430172D+00
MO Center= 4.1D-02, -4.0D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.399331 8 C s 197 5.006524 8 C pz
282 4.717564 11 C px 168 4.632904 7 C pz
255 -4.627419 10 C pz 40 4.260370 2 C px
253 3.742634 10 C px 400 -3.455669 15 C pz
281 -3.267944 11 C s 313 3.200597 12 C pz
Vector 520 Occ=0.000000D+00 E= 4.436961D+00
MO Center= 3.2D-01, 9.2D-02, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.339065 2 C s 368 5.537769 14 C s
194 -5.469857 8 C s 68 -4.514003 3 C s
252 -4.399172 10 C s 413 4.009582 15 C dxz
165 3.465821 7 C s 282 -2.828219 11 C px
342 -2.819145 13 C pz 513 -2.762806 19 O s
Vector 521 Occ=0.000000D+00 E= 4.447085D+00
MO Center= 8.5D-02, 4.3D-02, -8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 5.617892 16 C s 252 -5.330225 10 C s
97 5.055480 4 C s 194 -4.802120 8 C s
314 4.079886 12 C s 397 -4.004687 15 C s
255 3.155973 10 C pz 139 2.982611 6 C pz
593 2.926023 24 H s 281 2.909086 11 C s
Vector 522 Occ=0.000000D+00 E= 4.460833D+00
MO Center= 7.7D-01, 2.7D-01, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.672272 10 C s 281 -5.501517 11 C s
97 -5.120481 4 C s 136 4.668132 6 C s
343 -4.154539 13 C s 369 3.987541 14 C px
400 3.787768 15 C pz 68 3.483044 3 C s
165 -3.337520 7 C s 346 3.265858 13 C pz
Vector 523 Occ=0.000000D+00 E= 4.471181D+00
MO Center= -2.5D-01, 3.1D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.969321 4 C s 369 5.459485 14 C px
400 4.456219 15 C pz 397 4.380545 15 C s
426 -3.697323 16 C s 223 -3.632930 9 O s
137 3.570060 6 C px 68 -3.104388 3 C s
281 -3.062893 11 C s 252 2.928140 10 C s
Vector 524 Occ=0.000000D+00 E= 4.485205D+00
MO Center= -6.2D-01, -2.0D-02, 8.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.654098 6 C s 166 5.597203 7 C px
137 5.173448 6 C px 400 -3.709429 15 C pz
165 -3.507731 7 C s 252 -3.275485 10 C s
624 -3.124609 27 H s 429 3.036270 16 C pz
517 3.034389 19 O s 168 -2.864030 7 C pz
Vector 525 Occ=0.000000D+00 E= 4.502683D+00
MO Center= -1.5D-01, -1.5D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.029720 7 C s 398 -4.024974 15 C px
368 3.814120 14 C s 314 3.627282 12 C s
194 -3.156967 8 C s 181 3.087900 7 C dxz
255 -3.000212 10 C pz 253 2.915188 10 C px
195 2.754214 8 C px 252 2.706267 10 C s
Vector 526 Occ=0.000000D+00 E= 4.521306D+00
MO Center= 7.8D-02, 2.2D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 5.737509 7 C dxz 210 4.217467 8 C dxz
343 -3.983511 13 C s 400 3.956316 15 C pz
440 -3.954202 16 C dxx 285 3.742410 11 C s
422 -3.728490 16 C s 223 3.669027 9 O s
256 3.641259 10 C s 314 -3.609132 12 C s
Vector 527 Occ=0.000000D+00 E= 4.538812D+00
MO Center= -1.3D-01, -1.2D-02, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 7.068646 15 C pz 255 6.509756 10 C pz
369 5.710488 14 C px 282 -4.752724 11 C px
223 4.454775 9 O s 342 -3.556199 13 C pz
313 -3.523867 12 C pz 39 -3.306330 2 C s
339 -2.962255 13 C s 252 2.885188 10 C s
Vector 528 Occ=0.000000D+00 E= 4.560822D+00
MO Center= -7.7D-01, -1.3D-01, 4.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.720951 4 C s 194 -6.281892 8 C s
39 5.814545 2 C s 68 -5.572193 3 C s
397 4.936119 15 C s 255 -4.585786 10 C pz
165 4.246499 7 C s 400 -4.212898 15 C pz
181 4.035397 7 C dxz 152 3.827995 6 C dxz
Vector 529 Occ=0.000000D+00 E= 4.584690D+00
MO Center= -2.9D-01, -2.0D-01, 1.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.772239 8 C s 426 -5.643356 16 C s
252 4.947985 10 C s 400 4.309166 15 C pz
97 -3.644646 4 C s 190 -3.034823 8 C s
593 2.980279 24 H s 397 -2.585592 15 C s
300 2.565400 11 C dzz 184 2.547832 7 C dzz
Vector 530 Occ=0.000000D+00 E= 4.703811D+00
MO Center= 1.4D+00, 1.1D-01, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 4.640297 24 H s 326 3.846709 12 C dxz
136 -3.504166 6 C s 368 3.395541 14 C s
181 3.346876 7 C dxz 53 -3.055743 2 C dxx
213 2.984029 8 C dzz 324 -2.865000 12 C dxx
165 -2.653468 7 C s 39 2.637796 2 C s
Vector 531 Occ=0.000000D+00 E= 4.725922D+00
MO Center= 6.7D-01, -2.2D-02, -2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 7.882260 15 C s 252 -5.862982 10 C s
413 -5.864083 15 C dxz 310 -5.122793 12 C s
382 4.650712 14 C dxx 339 4.348230 13 C s
268 -4.236493 10 C dxz 400 -4.069259 15 C pz
281 4.005618 11 C s 368 -3.899727 14 C s
Vector 532 Occ=0.000000D+00 E= 4.787667D+00
MO Center= 6.8D-01, -5.6D-02, -4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 6.908726 15 C dxz 268 6.432069 10 C dxz
281 -6.122327 11 C s 368 5.774349 14 C s
382 -5.682570 14 C dxx 277 5.136159 11 C s
295 5.128060 11 C dxx 306 -4.796631 12 C s
335 4.734809 13 C s 364 -4.584578 14 C s
Vector 533 Occ=0.000000D+00 E= 4.827591D+00
MO Center= -7.1D-01, -3.3D-01, -3.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.076406 11 C s 339 3.887685 13 C s
368 -3.119993 14 C s 165 -2.901741 7 C s
136 -2.612914 6 C s 252 -2.424240 10 C s
277 -2.379881 11 C s 398 2.295872 15 C px
295 -2.249607 11 C dxx 335 -2.208160 13 C s
Vector 534 Occ=0.000000D+00 E= 4.851917D+00
MO Center= 3.7D-01, -8.2D-02, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -3.378366 9 O s 165 3.249498 7 C s
181 -2.867677 7 C dxz 210 -2.786967 8 C dxz
268 2.356272 10 C dxz 97 -2.080876 4 C s
339 -1.965627 13 C s 213 -1.940156 8 C dzz
194 1.784513 8 C s 190 -1.742429 8 C s
Vector 535 Occ=0.000000D+00 E= 4.899447D+00
MO Center= 2.6D+00, 4.8D-01, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.520644 10 C s 339 -4.517787 13 C s
583 -4.023047 23 H s 355 -3.089712 13 C dxz
300 2.999775 11 C dzz 603 2.956263 25 H s
248 -2.552262 10 C s 368 -2.481863 14 C s
400 2.260325 15 C pz 271 -1.953978 10 C dzz
Vector 536 Occ=0.000000D+00 E= 4.995861D+00
MO Center= 8.4D-01, -3.5D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.672900 10 C s 426 2.335271 16 C s
248 -2.096762 10 C s 314 1.881882 12 C s
364 -1.877358 14 C s 593 1.853570 24 H s
194 -1.682110 8 C s 310 1.666948 12 C s
68 -1.618672 3 C s 413 1.588835 15 C dxz
Vector 537 Occ=0.000000D+00 E= 5.111233D+00
MO Center= -1.6D+00, -7.2D-01, -6.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.178178 8 C s 133 1.749576 6 C px
152 -1.436237 6 C dxz 39 1.421709 2 C s
35 -1.375521 2 C s 75 -1.293124 3 C pz
252 1.182564 10 C s 574 -1.186904 22 H s
162 1.127622 7 C px 227 -1.096342 9 O s
Vector 538 Occ=0.000000D+00 E= 5.146592D+00
MO Center= 2.6D+00, 9.6D-01, 2.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 1.441624 18 O py 374 -1.250990 14 C py
478 -1.149166 18 O py 165 1.125639 7 C s
486 -1.048089 18 O py 403 0.976441 15 C py
168 -0.941643 7 C pz 194 -0.920916 8 C s
197 -0.881624 8 C pz 68 -0.675506 3 C s
Vector 539 Occ=0.000000D+00 E= 5.169863D+00
MO Center= 5.9D-01, -3.0D-01, -1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.506800 7 C pz 197 2.240673 8 C pz
165 -2.224201 7 C s 194 1.848035 8 C s
221 1.390935 9 O py 68 1.293001 3 C s
40 1.230376 2 C px 225 -1.235049 9 O py
314 -1.116877 12 C s 217 -1.090144 9 O py
Vector 540 Occ=0.000000D+00 E= 5.206575D+00
MO Center= -9.4D-01, -7.2D-01, -9.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.819163 8 C s 136 1.695294 6 C s
314 1.575246 12 C s 45 1.277515 2 C py
255 1.281709 10 C pz 256 -1.246944 10 C s
259 1.186647 10 C pz 39 -1.165042 2 C s
195 -1.148693 8 C px 310 -1.032603 12 C s
Vector 541 Occ=0.000000D+00 E= 5.211671D+00
MO Center= 2.4D+00, 2.9D-01, -6.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 1.766367 15 C pz 255 1.687384 10 C pz
335 -1.564869 13 C s 280 1.514867 11 C pz
271 1.354444 10 C dzz 68 1.342228 3 C s
396 1.286772 15 C pz 309 1.279501 12 C pz
288 -1.233943 11 C pz 326 -1.201965 12 C dxz
Vector 542 Occ=0.000000D+00 E= 5.213354D+00
MO Center= -1.7D+00, -2.5D-01, 6.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.972368 6 C s 39 -1.733422 2 C s
194 1.664907 8 C s 97 -1.547882 4 C s
68 1.481924 3 C s 511 1.035577 19 O py
45 1.009238 2 C py 171 0.946649 7 C py
142 -0.888070 6 C py 197 -0.855065 8 C pz
Vector 543 Occ=0.000000D+00 E= 5.232116D+00
MO Center= -3.3D-01, 3.8D-01, 2.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.852702 4 C s 453 1.393150 17 O py
194 -1.375419 8 C s 68 -1.339467 3 C s
39 1.168840 2 C s 432 -1.174543 16 C py
449 -1.106124 17 O py 457 -0.982707 17 O py
314 0.967503 12 C s 142 0.793419 6 C py
Vector 544 Occ=0.000000D+00 E= 5.236407D+00
MO Center= 2.2D-01, -5.2D-02, 5.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 2.583828 15 C dxz 97 2.104251 4 C s
431 1.990575 16 C px 394 1.907419 15 C px
402 -1.860173 15 C px 170 -1.794484 7 C px
423 1.723453 16 C px 281 -1.572876 11 C s
365 1.566403 14 C px 397 -1.559746 15 C s
Vector 545 Occ=0.000000D+00 E= 5.299947D+00
MO Center= 3.3D+00, 4.4D-01, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.257871 11 C dzz 326 4.110787 12 C dxz
324 -3.960953 12 C dxx 593 3.956281 24 H s
355 3.277134 13 C dxz 583 -3.251134 23 H s
306 -3.149457 12 C s 603 -2.598042 25 H s
277 2.545351 11 C s 353 2.056818 13 C dxx
Vector 546 Occ=0.000000D+00 E= 5.310927D+00
MO Center= -1.8D+00, -2.0D-01, 8.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 3.456228 7 C dxz 97 -2.850069 4 C s
133 1.582412 6 C px 84 -1.555646 3 C dxz
162 1.542504 7 C px 423 1.543411 16 C px
281 -1.516404 11 C s 326 -1.494997 12 C dxz
252 1.487371 10 C s 368 1.461540 14 C s
Vector 547 Occ=0.000000D+00 E= 5.327150D+00
MO Center= -3.7D+00, 3.0D-01, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.901237 7 C s 102 1.803250 4 C px
181 -1.681706 7 C dxz 84 1.613832 3 C dxz
73 -1.525669 3 C px 314 -1.530150 12 C s
97 -1.522240 4 C s 256 1.452138 10 C s
98 -1.444070 4 C px 194 1.437802 8 C s
Vector 548 Occ=0.000000D+00 E= 5.353383D+00
MO Center= -1.2D+00, -6.9D-01, -8.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.990271 2 C dxz 36 2.672543 2 C px
40 2.273094 2 C px 210 -2.196210 8 C dxz
193 2.145566 8 C pz 65 2.029179 3 C px
164 1.763712 7 C pz 314 1.749297 12 C s
152 1.691201 6 C dxz 166 -1.662995 7 C px
Vector 549 Occ=0.000000D+00 E= 5.412507D+00
MO Center= 2.2D+00, 3.4D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 4.376771 15 C dxz 268 3.377111 10 C dxz
384 -2.980202 14 C dxz 365 2.842414 14 C px
278 -2.497999 11 C px 297 -2.410984 11 C dxz
194 -2.031154 8 C s 309 -1.994411 12 C pz
338 -1.962999 13 C pz 368 1.790999 14 C s
Vector 550 Occ=0.000000D+00 E= 5.612550D+00
MO Center= -3.9D+00, 5.8D-01, -2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.844984 4 C s 141 -2.390035 6 C px
426 -2.312587 16 C s 104 -2.019043 4 C pz
166 1.801624 7 C px 429 1.702843 16 C pz
542 -1.580601 20 O s 68 -1.436120 3 C s
397 1.387644 15 C s 93 -1.330947 4 C s
Vector 551 Occ=0.000000D+00 E= 5.691325D+00
MO Center= 1.8D-01, 3.5D-01, 1.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 6.130081 16 C px 168 4.949404 7 C pz
442 -3.885972 16 C dxz 400 -3.193236 15 C pz
166 2.957316 7 C px 398 2.841992 15 C px
170 2.401807 7 C px 397 -2.391620 15 C s
416 2.360228 15 C dzz 197 2.284154 8 C pz
Vector 552 Occ=0.000000D+00 E= 5.802428D+00
MO Center= -2.9D-01, -5.6D-01, -1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 3.825716 16 C s 166 -2.943197 7 C px
398 2.788101 15 C px 400 2.539517 15 C pz
281 2.435362 11 C s 253 -2.255968 10 C px
194 2.196994 8 C s 429 -2.150693 16 C pz
368 -2.085052 14 C s 369 2.011554 14 C px
Vector 553 Occ=0.000000D+00 E= 5.906049D+00
MO Center= 1.4D+00, 3.4D-01, 9.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 4.651610 15 C s 194 -3.554958 8 C s
398 3.304242 15 C px 426 3.078424 16 C s
371 2.879798 14 C pz 168 -2.589821 7 C pz
368 -2.482591 14 C s 195 2.178527 8 C px
42 2.140334 2 C pz 39 2.113446 2 C s
Vector 554 Occ=0.000000D+00 E= 5.925705D+00
MO Center= -1.3D-01, -2.8D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.125849 8 C s 39 -3.420796 2 C s
195 -3.396247 8 C px 168 3.047083 7 C pz
252 -3.061596 10 C s 42 -2.941395 2 C pz
68 2.688559 3 C s 165 -2.469331 7 C s
400 -2.373969 15 C pz 371 2.162887 14 C pz
Vector 555 Occ=0.000000D+00 E= 5.991369D+00
MO Center= -1.3D+00, -2.5D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.079545 7 C pz 39 3.600637 2 C s
136 -2.919901 6 C s 166 -2.905571 7 C px
137 -2.871960 6 C px 281 2.885101 11 C s
197 2.690896 8 C pz 252 -2.610476 10 C s
195 2.424620 8 C px 398 2.366387 15 C px
Vector 556 Occ=0.000000D+00 E= 6.128788D+00
MO Center= -4.0D+00, 7.8D-01, -9.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
633 -1.677599 28 H s 100 1.625203 4 C pz
541 1.628461 20 O pz 104 -1.486767 4 C pz
136 1.464470 6 C s 103 -1.332019 4 C py
39 1.290699 2 C s 141 -1.281843 6 C px
73 1.243085 3 C px 75 -1.101015 3 C pz
Vector 557 Occ=0.000000D+00 E= 6.234611D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.399636 8 C pz 40 2.063149 2 C px
166 -2.028076 7 C px 136 -1.904751 6 C s
9 1.679706 1 O pz 39 1.640748 2 C s
68 1.551000 3 C s 397 -1.510803 15 C s
268 1.470611 10 C dxz 55 1.407569 2 C dxz
Vector 558 Occ=0.000000D+00 E= 6.279045D+00
MO Center= -1.4D+00, 1.1D-01, 1.8D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.528850 7 C s 400 -2.000798 15 C pz
426 1.613915 16 C s 427 1.579563 16 C px
512 -1.498967 19 O pz 624 -1.504890 27 H s
181 1.415322 7 C dxz 422 -1.408688 16 C s
255 -1.397804 10 C pz 397 1.338551 15 C s
Vector 559 Occ=0.000000D+00 E= 6.318241D+00
MO Center= 2.0D+00, 8.2D-01, 2.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.484616 13 C s 413 -3.123934 15 C dxz
194 3.071692 8 C s 400 -3.028345 15 C pz
397 3.000822 15 C s 382 2.737736 14 C dxx
39 -2.583256 2 C s 355 2.548252 13 C dxz
165 -2.503663 7 C s 252 -2.473452 10 C s
Vector 560 Occ=0.000000D+00 E= 6.387515D+00
MO Center= 5.7D-01, -2.4D-01, -1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.180814 7 C s 39 4.794800 2 C s
281 -3.992616 11 C s 368 3.694468 14 C s
136 -3.523989 6 C s 398 -3.374237 15 C px
194 -3.227479 8 C s 68 -3.171058 3 C s
268 3.081967 10 C dxz 210 3.022259 8 C dxz
Vector 561 Occ=0.000000D+00 E= 6.482901D+00
MO Center= 1.3D-01, 3.8D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 3.797787 15 C dxz 368 3.385196 14 C s
429 3.245362 16 C pz 181 -3.215441 7 C dxz
136 3.012775 6 C s 426 -2.991651 16 C s
425 -2.834049 16 C pz 445 -2.816261 16 C dzz
398 -2.682888 15 C px 166 2.422919 7 C px
Vector 562 Occ=0.000000D+00 E= 6.950368D+00
MO Center= -5.0D-01, 3.3D-01, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 1.527643 17 O dxy 522 0.943422 19 O dxy
470 -0.796433 17 O dxy 166 -0.516858 7 C px
528 -0.507831 19 O dxy 136 -0.438840 6 C s
441 0.395781 16 C dxy 426 0.330294 16 C s
465 -0.311905 17 O dxz 466 0.303908 17 O dyy
Vector 563 Occ=0.000000D+00 E= 6.996781D+00
MO Center= 2.7D+00, 1.0D+00, 2.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
493 1.687179 18 O dxy 499 -1.032666 18 O dxy
492 -0.462153 18 O dxx 383 0.440463 14 C dxy
495 0.436791 18 O dyy 494 -0.369536 18 O dxz
168 -0.310156 7 C pz 197 -0.300761 8 C pz
235 -0.288170 9 O dyz 498 0.284215 18 O dxx
Vector 564 Occ=0.000000D+00 E= 7.054737D+00
MO Center= 2.3D+00, 8.0D-01, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
496 1.625604 18 O dyz 502 -1.074931 18 O dyz
386 -0.627474 14 C dyz 235 -0.457081 9 O dyz
494 -0.413976 18 O dxz 39 -0.397722 2 C s
497 -0.368655 18 O dzz 495 0.346380 18 O dyy
194 0.319054 8 C s 232 0.320544 9 O dxy
Vector 565 Occ=0.000000D+00 E= 7.061822D+00
MO Center= 4.3D-01, -4.1D-01, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.228652 9 O dyz 197 0.898986 8 C pz
168 0.823746 7 C pz 241 -0.805662 9 O dyz
22 0.723783 1 O dyz 39 0.684836 2 C s
496 0.647259 18 O dyz 165 -0.600927 7 C s
28 -0.466385 1 O dyz 40 0.457333 2 C px
Vector 566 Occ=0.000000D+00 E= 7.078787D+00
MO Center= -1.4D+00, -1.3D+00, -2.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.049530 8 C pz 168 1.991350 7 C pz
19 -1.588040 1 O dxy 40 1.541932 2 C px
165 -1.247058 7 C s 256 -1.229863 10 C s
39 1.150637 2 C s 314 1.149834 12 C s
25 1.044173 1 O dxy 53 -0.994687 2 C dxx
Vector 567 Occ=0.000000D+00 E= 7.103191D+00
MO Center= -3.0D+00, 2.7D-01, -9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.606650 6 C s 165 -1.278993 7 C s
552 0.992646 20 O dxz 525 -0.792200 19 O dyz
137 0.759710 6 C px 168 -0.740464 7 C pz
69 -0.701240 3 C px 68 -0.681627 3 C s
166 0.657397 7 C px 40 -0.642165 2 C px
Vector 568 Occ=0.000000D+00 E= 7.108923D+00
MO Center= -1.3D+00, -4.3D-01, 5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
522 1.103954 19 O dxy 97 -0.845048 4 C s
19 0.696907 1 O dxy 528 -0.699899 19 O dxy
197 -0.680855 8 C pz 464 -0.680966 17 O dxy
168 -0.622345 7 C pz 40 -0.615266 2 C px
93 0.580242 4 C s 68 -0.568133 3 C s
Vector 569 Occ=0.000000D+00 E= 7.124222D+00
MO Center= -1.3D+00, -4.2D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.833645 2 C px 525 0.828784 19 O dyz
194 -0.737411 8 C s 136 -0.717946 6 C s
197 0.709742 8 C pz 522 0.689334 19 O dxy
22 0.645255 1 O dyz 19 -0.606642 1 O dxy
464 -0.590143 17 O dxy 467 0.575027 17 O dyz
Vector 570 Occ=0.000000D+00 E= 7.134062D+00
MO Center= -2.6D+00, 1.3D-01, 9.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.700846 8 C s 136 1.493804 6 C s
97 -1.339622 4 C s 525 1.254682 19 O dyz
165 -1.194503 7 C s 552 0.905471 20 O dxz
531 -0.852584 19 O dyz 113 0.745268 4 C dxz
40 -0.719959 2 C px 522 -0.715665 19 O dxy
Vector 571 Occ=0.000000D+00 E= 7.203644D+00
MO Center= -1.1D+00, -6.3D-02, -8.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -1.191283 16 C s 232 1.157513 9 O dxy
136 1.138107 6 C s 238 -0.895948 9 O dxy
166 0.890755 7 C px 397 0.745542 15 C s
429 0.666202 16 C pz 552 0.633551 20 O dxz
57 -0.618224 2 C dyz 181 -0.591034 7 C dxz
Vector 572 Occ=0.000000D+00 E= 7.211458D+00
MO Center= -1.8D-01, 2.7D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
467 1.568736 17 O dyz 473 -1.160048 17 O dyz
39 0.877907 2 C s 444 -0.876230 16 C dyz
232 -0.613458 9 O dxy 68 -0.565385 3 C s
525 -0.551431 19 O dyz 180 -0.512174 7 C dxy
166 -0.474067 7 C px 238 0.472007 9 O dxy
Vector 573 Occ=0.000000D+00 E= 7.236393D+00
MO Center= -2.7D+00, 4.5D-01, -1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.644893 3 C s 39 -1.093907 2 C s
426 1.079836 16 C s 97 -1.045588 4 C s
98 -1.006939 4 C px 552 -0.800205 20 O dxz
166 -0.785331 7 C px 69 0.753471 3 C px
553 0.689685 20 O dyy 551 0.665907 20 O dxy
Vector 574 Occ=0.000000D+00 E= 7.250857D+00
MO Center= -3.9D-01, 3.4D-01, 2.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.513324 7 C dxz 97 1.403236 4 C s
166 1.410092 7 C px 440 -1.377737 16 C dxx
426 -1.348672 16 C s 152 1.238910 6 C dxz
455 1.159699 17 O s 136 1.030156 6 C s
137 1.007177 6 C px 68 -0.959164 3 C s
Vector 575 Occ=0.000000D+00 E= 7.281261D+00
MO Center= -3.9D+00, 7.0D-01, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.863001 6 C s 97 -1.856124 4 C s
165 -1.570336 7 C s 542 -1.219366 20 O s
545 -1.107790 20 O pz 554 -1.052806 20 O dyz
633 1.026743 28 H s 139 -0.996527 6 C pz
166 0.963850 7 C px 98 -0.909717 4 C px
Vector 576 Occ=0.000000D+00 E= 7.365598D+00
MO Center= -8.6D-01, -1.2D+00, -2.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.040004 1 O s 194 -3.031055 8 C s
223 2.836452 9 O s 314 -1.739680 12 C s
166 1.647595 7 C px 11 -1.607726 1 O px
55 -1.511819 2 C dxz 429 1.493963 16 C pz
136 1.481854 6 C s 426 -1.459792 16 C s
Vector 577 Occ=0.000000D+00 E= 7.404806D+00
MO Center= 1.6D+00, 7.8D-01, 1.7D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 4.625135 18 O s 384 -1.905938 14 C dxz
485 1.863132 18 O px 136 1.826680 6 C s
223 1.770671 9 O s 364 -1.754819 14 C s
613 -1.731160 26 H s 429 1.574470 16 C pz
382 -1.475721 14 C dxx 166 1.459555 7 C px
Vector 578 Occ=0.000000D+00 E= 7.417527D+00
MO Center= -3.2D+00, 5.6D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 3.328952 20 O s 223 1.757240 9 O s
551 1.519720 20 O dxy 141 1.323691 6 C px
557 -1.270860 20 O dxy 97 -1.233253 4 C s
484 1.222386 18 O s 10 -1.132157 1 O s
99 -1.038537 4 C py 68 -0.965770 3 C s
Vector 579 Occ=0.000000D+00 E= 7.437649D+00
MO Center= 3.1D-01, -3.5D-01, -9.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.304602 9 O s 398 -3.169358 15 C px
253 3.081584 10 C px 281 -3.053967 11 C s
368 2.960206 14 C s 429 2.915471 16 C pz
426 -2.680281 16 C s 166 2.631072 7 C px
226 2.514220 9 O pz 484 -2.349489 18 O s
Vector 580 Occ=0.000000D+00 E= 7.449186D+00
MO Center= -1.1D+00, 2.4D-01, 2.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 4.072698 19 O s 97 -2.979808 4 C s
442 -2.217866 16 C dxz 426 -1.961360 16 C s
223 1.729122 9 O s 168 1.711935 7 C pz
139 -1.630081 6 C pz 514 1.577362 19 O px
132 -1.494675 6 C s 194 1.444317 8 C s
Vector 581 Occ=0.000000D+00 E= 7.496675D+00
MO Center= -8.1D-01, -8.7D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.086720 1 O s 68 -2.557993 3 C s
194 -2.290882 8 C s 42 2.211440 2 C pz
35 -2.185025 2 C s 484 -2.118125 18 O s
513 -1.808462 19 O s 97 1.773999 4 C s
455 1.686875 17 O s 39 1.676415 2 C s
Vector 582 Occ=0.000000D+00 E= 7.500106D+00
MO Center= 1.6D+00, 5.2D-01, 1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.118664 18 O s 339 -3.514227 13 C s
371 -3.214540 14 C pz 10 3.087667 1 O s
194 -2.707134 8 C s 426 -2.594013 16 C s
398 -2.578315 15 C px 455 -2.536596 17 O s
368 2.365867 14 C s 429 2.009738 16 C pz
Vector 583 Occ=0.000000D+00 E= 7.509514D+00
MO Center= -8.2D-01, 2.5D-01, 1.9D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 4.642957 19 O s 252 -4.066064 10 C s
455 -3.999422 17 O s 397 3.354999 15 C s
39 2.873746 2 C s 400 -2.804026 15 C pz
429 2.807927 16 C pz 484 -2.477057 18 O s
139 -2.331900 6 C pz 194 -2.180166 8 C s
Vector 584 Occ=0.000000D+00 E= 7.553929D+00
MO Center= -7.8D-02, 3.9D-01, 2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 5.819267 17 O s 513 4.644948 19 O s
168 4.419283 7 C pz 194 4.438161 8 C s
397 -4.070671 15 C s 97 -2.697347 4 C s
368 2.684854 14 C s 139 -2.611631 6 C pz
458 -2.586556 17 O pz 484 2.377950 18 O s
Vector 585 Occ=0.000000D+00 E= 7.623813D+00
MO Center= 8.2D-01, 6.6D-01, 2.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 2.716735 13 C s 194 -2.372434 8 C s
371 2.060784 14 C pz 442 -1.889587 16 C dxz
487 1.779127 18 O pz 168 -1.666718 7 C pz
369 -1.659882 14 C px 152 1.499239 6 C dxz
613 -1.443431 26 H s 426 1.415419 16 C s
Vector 586 Occ=0.000000D+00 E= 7.653618D+00
MO Center= -1.6D+00, -8.8D-01, -1.5D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.366729 7 C s 314 2.304334 12 C s
256 -2.067212 10 C s 13 1.767743 1 O pz
68 -1.660851 3 C s 201 -1.639410 8 C pz
252 -1.590058 10 C s 42 1.548510 2 C pz
199 1.530016 8 C px 46 1.519625 2 C pz
Vector 587 Occ=0.000000D+00 E= 7.666946D+00
MO Center= -6.8D-01, -9.4D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.385604 3 C s 136 -2.233879 6 C s
165 1.920269 7 C s 339 1.650781 13 C s
42 -1.622804 2 C pz 400 -1.558731 15 C pz
10 -1.471897 1 O s 13 -1.416431 1 O pz
40 1.318100 2 C px 223 1.322386 9 O s
Vector 588 Occ=0.000000D+00 E= 7.670778D+00
MO Center= -3.2D+00, 6.4D-01, 5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
633 1.829140 28 H s 426 -1.348721 16 C s
544 -1.328703 20 O py 546 1.292382 20 O s
165 1.275124 7 C s 97 -1.257465 4 C s
554 1.223769 20 O dyz 560 -1.208886 20 O dyz
455 -1.146224 17 O s 256 -1.139490 10 C s
Vector 589 Occ=0.000000D+00 E= 7.748997D+00
MO Center= -1.6D+00, 1.0D-01, 1.9D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.530355 7 C px 137 2.612020 6 C px
426 -2.529759 16 C s 623 2.302582 27 H s
517 2.223329 19 O s 429 2.201745 16 C pz
139 -2.081917 6 C pz 136 1.949281 6 C s
141 -1.944678 6 C px 397 1.855976 15 C s
Vector 590 Occ=0.000000D+00 E= 7.786513D+00
MO Center= 3.1D-01, -3.2D-01, -1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 4.756377 8 C pz 168 3.868291 7 C pz
224 -3.634061 9 O px 252 -3.641804 10 C s
255 -3.611000 10 C pz 397 3.316807 15 C s
268 3.178161 10 C dxz 400 -2.873591 15 C pz
223 -2.695608 9 O s 239 -2.558747 9 O dxz
Vector 591 Occ=0.000000D+00 E= 7.830775D+00
MO Center= 4.7D-01, -4.2D-01, -1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.882039 9 O s 194 3.526592 8 C s
165 -3.376755 7 C s 195 -3.224094 8 C px
39 -3.100474 2 C s 210 2.770414 8 C dxz
10 -2.713983 1 O s 190 -2.551021 8 C s
42 -2.513290 2 C pz 68 2.454613 3 C s
Vector 592 Occ=0.000000D+00 E= 8.715859D+00
MO Center= 3.3D+00, 6.3D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 4.042127 13 C s 306 3.704741 12 C s
277 3.056346 11 C s 368 2.866318 14 C s
252 2.844246 10 C s 310 2.728921 12 C s
256 2.471619 10 C s 364 2.421593 14 C s
314 -2.407963 12 C s 339 2.237197 13 C s
Vector 593 Occ=0.000000D+00 E= 8.811748D+00
MO Center= -3.6D-01, -2.5D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.551187 7 C s 194 2.874358 8 C s
136 2.744721 6 C s 343 -2.724279 13 C s
165 2.694834 7 C s 39 2.475412 2 C s
35 2.323760 2 C s 190 2.320380 8 C s
393 2.253507 15 C s 132 2.225033 6 C s
Vector 594 Occ=0.000000D+00 E= 8.822697D+00
MO Center= 1.5D+00, 1.5D-01, -3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.373757 14 C s 368 2.956035 14 C s
393 2.799087 15 C s 277 -2.722605 11 C s
306 -2.536702 12 C s 39 -2.509211 2 C s
35 -2.077099 2 C s 310 -2.060234 12 C s
64 -1.952636 3 C s 194 -1.839014 8 C s
Vector 595 Occ=0.000000D+00 E= 8.854458D+00
MO Center= 2.2D-01, -1.8D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.284849 10 C s 35 -2.607921 2 C s
161 2.577728 7 C s 39 -2.559097 2 C s
64 -2.557382 3 C s 335 -2.343953 13 C s
248 2.223227 10 C s 277 2.092024 11 C s
132 1.985176 6 C s 339 -1.790380 13 C s
Vector 596 Occ=0.000000D+00 E= 8.861769D+00
MO Center= 6.2D-01, -8.5D-03, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.802317 10 C s 393 2.915585 15 C s
248 2.618814 10 C s 161 -2.596834 7 C s
132 -2.376609 6 C s 397 2.303763 15 C s
335 -2.226496 13 C s 136 -2.169609 6 C s
314 -2.141719 12 C s 227 -2.045456 9 O s
Vector 597 Occ=0.000000D+00 E= 8.965432D+00
MO Center= -5.9D-01, 8.0D-03, 7.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 4.520867 16 C s 426 4.198874 16 C s
97 -3.333465 4 C s 132 -3.016724 6 C s
93 -2.512126 4 C s 437 -2.239004 16 C dyy
439 -2.244733 16 C dzz 434 -2.200377 16 C dxx
445 -2.186191 16 C dzz 440 -1.846687 16 C dxx
Vector 598 Occ=0.000000D+00 E= 8.979762D+00
MO Center= -1.5D+00, -4.8D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.924758 4 C s 194 -4.577782 8 C s
64 3.248889 3 C s 93 3.004407 4 C s
422 2.699294 16 C s 68 2.550356 3 C s
190 -2.539863 8 C s 208 1.878985 8 C dxx
227 1.782713 9 O s 213 1.766539 8 C dzz
Vector 599 Occ=0.000000D+00 E= 9.052673D+00
MO Center= 2.0D+00, 2.9D-01, -3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.776073 15 C s 310 4.977367 12 C s
314 -4.661791 12 C s 252 -3.334263 10 C s
368 -3.203515 14 C s 281 -3.098835 11 C s
306 2.926485 12 C s 256 2.744716 10 C s
393 2.680939 15 C s 72 -2.482368 3 C s
Vector 600 Occ=0.000000D+00 E= 9.059001D+00
MO Center= 2.8D+00, 5.0D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.015394 10 C s 339 5.594148 13 C s
368 -5.296026 14 C s 281 -5.237297 11 C s
335 2.880341 13 C s 364 -2.512610 14 C s
277 -2.489660 11 C s 248 2.312152 10 C s
300 2.109994 11 C dzz 266 -2.013033 10 C dxx
Vector 601 Occ=0.000000D+00 E= 9.071455D+00
MO Center= -1.9D+00, -4.8D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.865324 4 C s 194 6.747640 8 C s
93 3.522079 4 C s 39 -3.401197 2 C s
136 -2.614848 6 C s 68 -2.368101 3 C s
252 2.336850 10 C s 190 2.288685 8 C s
111 -2.225151 4 C dxx 116 -2.220681 4 C dzz
Vector 602 Occ=0.000000D+00 E= 9.133640D+00
MO Center= -1.3D+00, -5.3D-01, -3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.661637 6 C s 39 5.614527 2 C s
68 -5.196564 3 C s 165 -5.105528 7 C s
314 3.955811 12 C s 256 -3.465761 10 C s
426 2.824493 16 C s 199 2.692062 8 C px
72 2.629266 3 C s 161 -2.498631 7 C s
Vector 603 Occ=0.000000D+00 E= 9.178149D+00
MO Center= 2.1D+00, 3.2D-01, -2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -7.669977 15 C s 252 7.556326 10 C s
368 6.922747 14 C s 339 -6.209347 13 C s
310 6.065387 12 C s 281 -5.954363 11 C s
426 2.627267 16 C s 39 2.134899 2 C s
277 -1.998982 11 C s 306 1.971855 12 C s
Vector 604 Occ=0.000000D+00 E= 9.232771D+00
MO Center= -1.2D+00, -4.8D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.637965 8 C s 165 8.256537 7 C s
39 7.098248 2 C s 136 -5.958457 6 C s
68 -5.257063 3 C s 426 -5.071168 16 C s
97 4.580397 4 C s 397 3.360311 15 C s
252 -2.836418 10 C s 281 2.332491 11 C s
Vector 605 Occ=0.000000D+00 E= 1.793892D+01
MO Center= 1.1D+00, 5.3D-02, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 5.732102 18 O s 484 5.399897 18 O s
6 4.588383 1 O s 10 4.129329 1 O s
368 2.606820 14 C s 495 -2.515893 18 O dyy
497 -2.517818 18 O dzz 492 -2.498841 18 O dxx
397 -2.264693 15 C s 39 2.187519 2 C s
Vector 606 Occ=0.000000D+00 E= 1.794670D+01
MO Center= 1.2D-01, -6.0D-01, -9.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.941312 1 O s 10 5.404605 1 O s
480 -4.423404 18 O s 484 -4.241675 18 O s
18 -2.582516 1 O dxx 21 -2.594657 1 O dyy
23 -2.592009 1 O dzz 14 -2.525815 1 O s
39 2.234479 2 C s 27 -2.192397 1 O dyy
Vector 607 Occ=0.000000D+00 E= 1.802361D+01
MO Center= -3.7D+00, 6.3D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 6.857201 20 O s 542 5.825746 20 O s
546 -3.690784 20 O s 513 3.033833 19 O s
509 3.015064 19 O s 550 -2.986184 20 O dxx
553 -2.973016 20 O dyy 555 -2.967211 20 O dzz
559 -2.515046 20 O dyy 556 -2.492315 20 O dxx
Vector 608 Occ=0.000000D+00 E= 1.803947D+01
MO Center= -2.6D+00, 1.7D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 6.647389 19 O s 509 6.595660 19 O s
538 -3.368260 20 O s 521 -2.932425 19 O dxx
524 -2.939818 19 O dyy 526 -2.941182 19 O dzz
136 2.834595 6 C s 542 -2.667243 20 O s
166 2.642608 7 C px 527 -2.573247 19 O dxx
Vector 609 Occ=0.000000D+00 E= 1.811275D+01
MO Center= 2.3D-01, 5.0D-01, 2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 8.897309 17 O s 451 6.668804 17 O s
426 4.644877 16 C s 429 -4.413434 16 C pz
398 3.663281 15 C px 368 -3.269682 14 C s
463 -3.091533 17 O dxx 468 -3.102683 17 O dzz
466 -3.078286 17 O dyy 472 -2.884542 17 O dyy
Vector 610 Occ=0.000000D+00 E= 1.822189D+01
MO Center= 5.5D-01, -3.7D-01, -1.6D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.291808 9 O s 219 6.834796 9 O s
237 -3.355789 9 O dxx 236 -3.320080 9 O dzz
234 -3.288430 9 O dyy 426 -3.282479 16 C s
231 -3.263931 9 O dxx 240 -3.233034 9 O dyy
242 -3.117780 9 O dzz 195 -3.063428 8 C px
Vector 611 Occ=0.000000D+00 E= 3.499317D+01
MO Center= 2.6D+00, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.885010 10 C s 368 3.759779 14 C s
310 3.479758 12 C s 335 3.441514 13 C s
227 -3.135908 9 O s 277 2.999402 11 C s
256 2.830345 10 C s 314 -2.836599 12 C s
306 2.747815 12 C s 194 2.647399 8 C s
Vector 612 Occ=0.000000D+00 E= 3.540573D+01
MO Center= -1.3D+00, -6.0D-01, -6.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.970674 4 C s 64 3.706388 3 C s
68 3.534048 3 C s 39 3.463348 2 C s
165 3.380355 7 C s 199 2.689258 8 C px
310 -2.554304 12 C s 60 -2.535634 3 C s
161 2.492083 7 C s 35 2.409727 2 C s
Vector 613 Occ=0.000000D+00 E= 3.592313D+01
MO Center= -7.9D-01, -3.3D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.623875 3 C s 136 -4.435240 6 C s
426 -3.700900 16 C s 64 3.574988 3 C s
194 -3.082712 8 C s 339 2.844345 13 C s
393 -2.749874 15 C s 60 -2.672763 3 C s
161 -2.668360 7 C s 368 -2.618144 14 C s
Vector 614 Occ=0.000000D+00 E= 3.600299D+01
MO Center= 2.7D+00, 5.1D-01, -2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 5.690231 13 C s 310 -3.928305 12 C s
252 3.754326 10 C s 335 3.748034 13 C s
97 -3.575946 4 C s 314 3.472474 12 C s
397 -3.423993 15 C s 281 -3.063393 11 C s
331 -2.945711 13 C s 353 -2.526033 13 C dxx
Vector 615 Occ=0.000000D+00 E= 3.604057D+01
MO Center= 2.6D+00, 3.8D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.827997 14 C s 281 5.724809 11 C s
310 -5.026841 12 C s 314 4.619038 12 C s
397 -3.883685 15 C s 277 3.501297 11 C s
306 -3.002824 12 C s 273 -2.911838 11 C s
256 -2.741033 10 C s 72 2.709839 3 C s
Vector 616 Occ=0.000000D+00 E= 3.625981D+01
MO Center= -3.2D-01, -1.9D-01, -1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.065858 4 C s 194 4.516024 8 C s
314 4.493147 12 C s 68 -4.435338 3 C s
252 3.708075 10 C s 256 -3.503740 10 C s
72 3.470227 3 C s 339 3.440560 13 C s
199 3.084835 8 C px 165 -3.018043 7 C s
Vector 617 Occ=0.000000D+00 E= 3.632506D+01
MO Center= -1.7D+00, -5.7D-01, -5.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.459471 2 C s 97 -6.866402 4 C s
136 3.711646 6 C s 194 -3.432462 8 C s
93 -3.386433 4 C s 35 2.957555 2 C s
89 2.933261 4 C s 31 -2.671246 2 C s
68 -2.439628 3 C s 58 -2.380924 2 C dzz
Vector 618 Occ=0.000000D+00 E= 3.644952D+01
MO Center= 3.5D-01, 7.8D-02, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.943492 10 C s 136 -4.087818 6 C s
397 3.583981 15 C s 314 -3.510523 12 C s
132 -3.453951 6 C s 393 3.470494 15 C s
368 -3.404836 14 C s 281 -3.293629 11 C s
194 3.114687 8 C s 39 -2.686134 2 C s
Vector 619 Occ=0.000000D+00 E= 3.654487D+01
MO Center= 3.4D-01, -6.5D-02, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.150585 7 C s 252 3.535918 10 C s
136 -2.980789 6 C s 161 2.983921 7 C s
248 2.692595 10 C s 157 -2.543107 7 C s
368 -2.533324 14 C s 426 -2.469845 16 C s
35 -2.400998 2 C s 244 -2.277652 10 C s
Vector 620 Occ=0.000000D+00 E= 3.661241D+01
MO Center= 7.2D-01, 2.2D-01, 6.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.057289 15 C s 422 -4.541718 16 C s
310 -3.387132 12 C s 418 3.396175 16 C s
426 -3.332716 16 C s 398 2.717323 15 C px
445 2.680845 16 C dzz 252 -2.599910 10 C s
281 2.550929 11 C s 368 -2.476797 14 C s
Vector 621 Occ=0.000000D+00 E= 3.670053D+01
MO Center= 6.9D-01, -2.5D-03, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.396513 10 C s 194 -3.837809 8 C s
97 3.655781 4 C s 368 3.524187 14 C s
39 3.206501 2 C s 248 2.907409 10 C s
364 2.919507 14 C s 190 -2.614086 8 C s
136 -2.422372 6 C s 244 -2.245566 10 C s
Vector 622 Occ=0.000000D+00 E= 3.687818D+01
MO Center= -1.8D-01, -1.9D-01, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.655241 7 C s 190 3.182096 8 C s
136 -2.873258 6 C s 194 2.578069 8 C s
277 -2.471329 11 C s 393 -2.413812 15 C s
161 2.396216 7 C s 256 2.236374 10 C s
68 -2.217621 3 C s 398 2.211795 15 C px
Vector 623 Occ=0.000000D+00 E= 3.711811D+01
MO Center= -1.1D-01, -2.2D-01, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.755715 8 C s 426 6.237036 16 C s
165 -5.517886 7 C s 252 5.276324 10 C s
39 -4.721560 2 C s 136 4.657978 6 C s
397 -3.925713 15 C s 68 3.117817 3 C s
368 3.053417 14 C s 227 -2.912798 9 O s
Vector 624 Occ=0.000000D+00 E= 6.777265D+01
MO Center= -9.7D-01, -1.3D+00, -2.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.520042 1 O s 6 4.893020 1 O s
2 -4.065237 1 O s 39 3.285963 2 C s
14 -3.198557 1 O s 1 2.525387 1 O s
29 -2.420477 1 O dzz 24 -2.389416 1 O dxx
27 -2.400134 1 O dyy 194 -2.323563 8 C s
Vector 625 Occ=0.000000D+00 E= 6.781255D+01
MO Center= 1.4D+00, 6.6D-01, 1.9D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.565590 18 O s 455 4.225108 17 O s
480 4.077959 18 O s 476 -3.397857 18 O s
397 -2.837811 15 C s 451 2.531673 17 O s
488 -2.418086 18 O s 447 -2.196735 17 O s
10 -2.169039 1 O s 475 2.108743 18 O s
Vector 626 Occ=0.000000D+00 E= 6.791063D+01
MO Center= -3.8D+00, 7.4D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 6.397353 20 O s 538 5.202283 20 O s
534 -4.275144 20 O s 546 -4.223356 20 O s
533 2.653194 20 O s 141 -2.595317 6 C px
559 -2.520139 20 O dyy 561 -2.514908 20 O dzz
556 -2.492996 20 O dxx 550 -2.344765 20 O dxx
Vector 627 Occ=0.000000D+00 E= 6.819954D+01
MO Center= -2.3D+00, 3.2D-02, 2.2D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 7.686199 19 O s 509 5.068692 19 O s
505 -4.348888 19 O s 136 3.241466 6 C s
166 2.804277 7 C px 527 -2.711160 19 O dxx
532 -2.708359 19 O dzz 504 2.689044 19 O s
530 -2.698874 19 O dyy 139 -2.473712 6 C pz
Vector 628 Occ=0.000000D+00 E= 6.852064D+01
MO Center= 8.9D-01, 6.5D-01, 2.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 8.710577 17 O s 426 5.288528 16 C s
429 -4.853669 16 C pz 484 -4.690617 18 O s
398 4.569121 15 C px 368 -4.425421 14 C s
451 4.033399 17 O s 314 -3.928079 12 C s
447 -3.702056 17 O s 166 -3.001523 7 C px
Vector 629 Occ=0.000000D+00 E= 6.964046D+01
MO Center= 5.3D-01, -3.9D-01, -1.7D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 11.184650 9 O s 219 4.668455 9 O s
215 -4.436606 9 O s 426 -3.712472 16 C s
195 -3.586661 8 C px 165 -3.445047 7 C s
237 -3.350185 9 O dxx 255 3.335311 10 C pz
397 -3.262062 15 C s 240 -3.176038 9 O dyy
center of mass
--------------
x = -0.00422031 y = -0.00124633 z = 0.01289957
moments of inertia (a.u.)
------------------
2899.478533710148 -963.810688125964 -387.761093599575
-963.810688125964 8079.979635728265 -742.171245379704
-387.761093599575 -742.171245379704 6285.215268035145
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -68.000000 -68.000000 135.000000
1 1 0 0 2.856518 1.432429 1.432429 -0.008341
1 0 1 0 0.191165 0.094907 0.094907 0.001351
1 0 0 1 -0.236686 -0.119551 -0.119551 0.002415
2 2 0 0 -102.324585 -1594.395478 -1594.395478 3086.466372
2 1 1 0 3.679873 -260.454541 -260.454541 524.588956
2 1 0 1 1.950466 -99.768497 -99.768497 201.487459
2 0 2 0 -88.202074 -193.655198 -193.655198 299.108321
2 0 1 1 -0.174867 -197.349111 -197.349111 394.523355
2 0 0 2 -95.398300 -669.825381 -669.825381 1244.252463
Line search:
step= 1.00 grad=-1.4D-06 hess=-6.4D-07 energy= -952.459834 mode=accept
new step= 1.00 predicted energy= -952.459834
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.35737609 -1.61085677 -2.97793321
2 C 6.0000 -1.64281322 -1.10968476 -1.71060451
3 C 6.0000 -2.90926181 -1.24027215 -1.15794356
4 C 6.0000 -3.30800347 -0.52523884 0.05881083
5 H 1.0000 -4.04827991 -1.08340257 0.64119100
6 C 6.0000 -2.13042657 -0.22606146 0.89643659
7 C 6.0000 -0.85060900 -0.15345046 0.37850251
8 C 6.0000 -0.61715159 -0.53854064 -0.98446527
9 O 8.0000 0.61263151 -0.34201147 -1.58990417
10 C 6.0000 1.65668143 0.08082468 -0.88278034
11 C 6.0000 2.85609275 0.21973940 -1.60182553
12 C 6.0000 3.99022849 0.64094771 -0.94888408
13 C 6.0000 3.95713788 0.92964477 0.42110634
14 C 6.0000 2.77317680 0.79484285 1.13439525
15 C 6.0000 1.57686453 0.36563555 0.50675672
16 C 6.0000 0.28038961 0.23777251 1.19975954
17 O 8.0000 0.15781461 0.46093594 2.42194063
18 O 8.0000 2.75695192 1.08280113 2.46984072
19 O 8.0000 -2.40009411 0.01468426 2.22207619
20 O 8.0000 -4.06980103 0.76578477 -0.30219780
21 H 1.0000 -2.19836639 -1.67551282 -3.43813791
22 H 1.0000 -3.64288969 -1.85126194 -1.67141207
23 H 1.0000 2.85112541 -0.01398288 -2.65630799
24 H 1.0000 4.91882491 0.74870232 -1.49439972
25 H 1.0000 4.85268624 1.25933668 0.93517816
26 H 1.0000 3.64351310 1.36518534 2.71481885
27 H 1.0000 -1.52428469 0.21876115 2.62616632
28 H 1.0000 -4.25159237 1.20523208 0.53801581
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1422.8422680078
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0083414574 0.0013511857 0.0024153148
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 28
No. of electrons : 136
Alpha electrons : 68
Beta electrons : 68
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: 641
number of shells: 263
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.
--- ---------- --------- --------- ---------
O 0.60 49 22.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1336
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 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03267E-07
Largest S eigenvalue : 9.02365E-06
!! The overlap matrix has 12 vectors deemed linearly dependent with
eigenvalues:
1.03D-07 1.75D-07 2.70D-07 3.21D-07 6.55D-07 1.20D-06 1.62D-06 2.55D-06
3.42D-06 4.97D-06 6.57D-06 9.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Time after variat. SCF: 7789.4
Time prior to 1st pass: 7789.5
Grid integrated density: 135.999842925451
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62079014
Stack Space remaining (MW): 62.25 62254876
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -952.4598343545 -2.38D+03 7.28D-07 3.37D-08 7949.5
Grid integrated density: 135.999842925659
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -952.4598343412 1.33D-08 6.93D-07 1.35D-07 8110.1
Total DFT energy = -952.459834341241
One electron energy = -4146.103073849657
Coulomb energy = 1896.655695808489
Exchange-Corr. energy = -125.854724307835
Nuclear repulsion energy = 1422.842268007762
Numeric. integr. density = 135.999842925659
Total iterative time = 320.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906793D+01
MO Center= 6.1D-01, -3.4D-01, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552797 9 O s 215 0.462804 9 O s
223 0.062447 9 O s 426 -0.025050 16 C s
Vector 2 Occ=2.000000D+00 E=-1.906319D+01
MO Center= 2.8D+00, 1.1D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
475 0.552719 18 O s 476 0.463191 18 O s
484 0.041964 18 O s
Vector 3 Occ=2.000000D+00 E=-1.902458D+01
MO Center= -1.4D+00, -1.6D+00, -3.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552719 1 O s 2 0.463235 1 O s
10 0.040021 1 O s
Vector 4 Occ=2.000000D+00 E=-1.899988D+01
MO Center= -2.4D+00, 1.5D-02, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 0.552731 19 O s 505 0.463146 19 O s
513 0.043220 19 O s
Vector 5 Occ=2.000000D+00 E=-1.897727D+01
MO Center= 1.6D-01, 4.6D-01, 2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 0.552715 17 O s 447 0.463154 17 O s
455 0.054895 17 O s 429 -0.031325 16 C pz
426 0.030230 16 C s
Vector 6 Occ=2.000000D+00 E=-1.896292D+01
MO Center= -4.1D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.552706 20 O s 534 0.463293 20 O s
542 0.036027 20 O s
Vector 7 Occ=2.000000D+00 E=-1.014838D+01
MO Center= 2.8D+00, 7.9D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.565315 14 C s 360 0.452671 14 C s
368 0.046772 14 C s 364 0.036364 14 C s
Vector 8 Occ=2.000000D+00 E=-1.013962D+01
MO Center= 1.7D+00, 8.1D-02, -8.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565315 10 C s 244 0.452529 10 C s
252 0.056493 10 C s 248 0.031463 10 C s
Vector 9 Occ=2.000000D+00 E=-1.013552D+01
MO Center= 2.8D-01, 2.4D-01, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 0.565320 16 C s 418 0.452725 16 C s
422 0.036116 16 C s 368 0.033629 14 C s
426 0.031207 16 C s 398 -0.030030 15 C px
252 0.026557 10 C s 136 0.026200 6 C s
Vector 10 Occ=2.000000D+00 E=-1.008784D+01
MO Center= -1.6D+00, -1.1D+00, -1.7D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564944 2 C s 31 0.452369 2 C s
39 0.058841 2 C s 35 0.033775 2 C s
Vector 11 Occ=2.000000D+00 E=-1.008725D+01
MO Center= 4.0D+00, 6.4D-01, -9.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.564976 12 C s 302 0.452615 12 C s
310 0.048209 12 C s 314 -0.044420 12 C s
306 0.037429 12 C s 256 0.035123 10 C s
Vector 12 Occ=2.000000D+00 E=-1.008144D+01
MO Center= -3.1D+00, -4.8D-01, 1.8D-01, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.522761 4 C s 89 0.418652 4 C s
127 0.215287 6 C s 128 0.172370 6 C s
97 0.060170 4 C s 93 0.029578 4 C s
194 0.025656 8 C s
Vector 13 Occ=2.000000D+00 E=-1.008098D+01
MO Center= -2.3D+00, -2.7D-01, 7.7D-01, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.522703 6 C s 128 0.418483 6 C s
88 -0.215380 4 C s 89 -0.172506 4 C s
136 0.047660 6 C s 132 0.031536 6 C s
426 0.025388 16 C s
Vector 14 Occ=2.000000D+00 E=-1.007887D+01
MO Center= -6.2D-01, -5.4D-01, -9.9D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.564965 8 C s 186 0.452100 8 C s
194 0.049941 8 C s 190 0.034182 8 C s
168 -0.025973 7 C pz
Vector 15 Occ=2.000000D+00 E=-1.007556D+01
MO Center= 1.6D+00, 3.7D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.565225 15 C s 389 0.452443 15 C s
393 0.041283 15 C s 397 0.033638 15 C s
314 -0.026563 12 C s
Vector 16 Occ=2.000000D+00 E=-1.007300D+01
MO Center= 4.0D+00, 9.3D-01, 4.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.565058 13 C s 331 0.452579 13 C s
339 0.041906 13 C s 335 0.039799 13 C s
252 0.031747 10 C s
Vector 17 Occ=2.000000D+00 E=-1.006965D+01
MO Center= 2.9D+00, 2.2D-01, -1.6D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.565063 11 C s 273 0.452551 11 C s
277 0.039863 11 C s 281 0.037354 11 C s
368 0.031264 14 C s
Vector 18 Occ=2.000000D+00 E=-1.004091D+01
MO Center= -8.5D-01, -1.5D-01, 3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565194 7 C s 157 0.452418 7 C s
165 0.045130 7 C s 161 0.037315 7 C s
Vector 19 Occ=2.000000D+00 E=-1.001393D+01
MO Center= -2.9D+00, -1.2D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565201 3 C s 60 0.452697 3 C s
68 0.051884 3 C s 64 0.035498 3 C s
Vector 20 Occ=2.000000D+00 E=-9.845771D-01
MO Center= 6.4D-01, -2.9D-01, -1.3D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.495754 9 O s 223 0.347740 9 O s
215 -0.167845 9 O s 248 0.140610 10 C s
214 -0.108570 9 O s 190 0.100782 8 C s
222 0.073095 9 O pz 166 0.068228 7 C px
244 -0.064948 10 C s 398 -0.064281 15 C px
Vector 21 Occ=2.000000D+00 E=-9.706122D-01
MO Center= 2.9D+00, 1.1D+00, 2.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 0.501972 18 O s 484 0.351891 18 O s
476 -0.170577 18 O s 364 0.140346 14 C s
368 0.132151 14 C s 475 -0.110545 18 O s
612 0.089360 26 H s 371 -0.085316 14 C pz
397 -0.078182 15 C s 339 -0.070280 13 C s
Vector 22 Occ=2.000000D+00 E=-9.218763D-01
MO Center= -1.5D+00, -1.5D+00, -2.8D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506966 1 O s 10 0.359923 1 O s
2 -0.172406 1 O s 39 0.154972 2 C s
35 0.120640 2 C s 1 -0.111736 1 O s
194 -0.106774 8 C s 562 0.092418 21 H s
42 0.085456 2 C pz 68 -0.072644 3 C s
Vector 23 Occ=2.000000D+00 E=-9.158744D-01
MO Center= -1.1D+00, 1.7D-01, 2.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
509 0.363928 19 O s 451 0.304450 17 O s
513 0.260750 19 O s 455 0.239827 17 O s
422 0.136369 16 C s 505 -0.123996 19 O s
132 0.108178 6 C s 168 0.108348 7 C pz
447 -0.105813 17 O s 194 0.082329 8 C s
Vector 24 Occ=2.000000D+00 E=-8.894989D-01
MO Center= -9.0D-01, 2.2D-01, 2.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 0.355832 17 O s 509 -0.342224 19 O s
455 0.274047 17 O s 513 -0.236734 19 O s
422 0.151344 16 C s 447 -0.122850 17 O s
505 0.116291 19 O s 132 -0.100779 6 C s
426 0.096018 16 C s 252 0.080537 10 C s
Vector 25 Occ=2.000000D+00 E=-8.373865D-01
MO Center= -3.9D+00, 6.4D-01, -6.3D-02, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 0.506296 20 O s 542 0.351451 20 O s
534 -0.171662 20 O s 93 0.150004 4 C s
533 -0.111399 20 O s 632 0.097442 28 H s
509 -0.083583 19 O s 541 0.069737 20 O pz
513 -0.064391 19 O s 633 0.063474 28 H s
Vector 26 Occ=2.000000D+00 E=-7.544348D-01
MO Center= 2.8D+00, 4.8D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.229449 12 C s 277 0.205859 11 C s
335 0.199380 13 C s 248 0.188408 10 C s
364 0.180618 14 C s 393 0.174327 15 C s
397 0.103553 15 C s 480 -0.095609 18 O s
281 0.092452 11 C s 223 -0.088978 9 O s
Vector 27 Occ=2.000000D+00 E=-7.031648D-01
MO Center= -1.1D+00, -4.1D-01, -3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.238734 7 C s 190 0.224254 8 C s
35 0.172796 2 C s 64 0.149022 3 C s
132 0.148370 6 C s 194 0.141864 8 C s
93 0.118405 4 C s 157 -0.091830 7 C s
422 0.090745 16 C s 538 -0.087652 20 O s
Vector 28 Occ=2.000000D+00 E=-6.673691D-01
MO Center= 2.0D+00, 3.5D-01, -8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 0.276881 15 C s 306 -0.229492 12 C s
335 -0.162865 13 C s 422 0.139195 16 C s
248 0.135690 10 C s 397 0.127790 15 C s
277 -0.124851 11 C s 451 -0.107229 17 O s
389 -0.105619 15 C s 455 -0.106127 17 O s
Vector 29 Occ=2.000000D+00 E=-6.475725D-01
MO Center= 1.7D+00, 2.7D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.237097 11 C s 364 -0.218623 14 C s
335 -0.211384 13 C s 248 0.186732 10 C s
252 0.134331 10 C s 93 0.107881 4 C s
480 0.102796 18 O s 64 0.101898 3 C s
220 0.102313 9 O px 132 0.100555 6 C s
Vector 30 Occ=2.000000D+00 E=-6.171952D-01
MO Center= -8.5D-01, -3.0D-01, -1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.228644 3 C s 161 -0.225722 7 C s
93 0.198804 4 C s 364 0.135105 14 C s
422 -0.134204 16 C s 306 -0.125359 12 C s
35 0.124051 2 C s 68 0.102827 3 C s
165 -0.092227 7 C s 190 -0.091099 8 C s
Vector 31 Occ=2.000000D+00 E=-5.923337D-01
MO Center= -5.5D-01, -3.1D-01, -4.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237333 2 C s 132 -0.216406 6 C s
93 -0.163195 4 C s 190 0.159954 8 C s
335 -0.154385 13 C s 194 0.135294 8 C s
277 0.113258 11 C s 161 -0.111620 7 C s
509 0.101860 19 O s 393 0.092268 15 C s
Vector 32 Occ=2.000000D+00 E=-5.400351D-01
MO Center= 7.8D-01, 7.9D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.190364 4 C s 306 0.182480 12 C s
248 -0.147687 10 C s 335 -0.143546 13 C s
165 -0.138842 7 C s 220 -0.127630 9 O px
35 -0.124565 2 C s 393 0.117409 15 C s
161 -0.111060 7 C s 397 0.106048 15 C s
Vector 33 Occ=2.000000D+00 E=-5.386618D-01
MO Center= 9.5D-01, 1.5D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.196326 14 C s 64 -0.171630 3 C s
132 0.159845 6 C s 277 0.148199 11 C s
422 -0.146911 16 C s 306 -0.112639 12 C s
483 -0.100049 18 O pz 394 0.097194 15 C px
335 -0.094743 13 C s 339 -0.078885 13 C s
Vector 34 Occ=2.000000D+00 E=-5.045487D-01
MO Center= 9.4D-01, 2.0D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.148244 3 C s 483 -0.145303 18 O pz
400 0.131861 15 C pz 248 -0.123007 10 C s
364 0.112831 14 C s 422 0.110793 16 C s
481 -0.110116 18 O px 487 -0.108932 18 O pz
396 0.103051 15 C pz 194 -0.101790 8 C s
Vector 35 Occ=2.000000D+00 E=-4.744215D-01
MO Center= -2.5D-01, -3.3D-01, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.167952 2 C s 132 0.168158 6 C s
220 0.128638 9 O px 9 0.125077 1 O pz
68 -0.116009 3 C s 197 -0.108332 8 C pz
64 -0.107721 3 C s 224 0.105538 9 O px
277 -0.104364 11 C s 306 0.100839 12 C s
Vector 36 Occ=2.000000D+00 E=-4.603262D-01
MO Center= 7.4D-01, 9.1D-03, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.233590 16 C s 277 0.140247 11 C s
306 -0.127384 12 C s 451 -0.114219 17 O s
455 -0.104599 17 O s 9 0.097040 1 O pz
394 -0.091653 15 C px 93 0.090287 4 C s
162 0.088765 7 C px 338 0.085766 13 C pz
Vector 37 Occ=2.000000D+00 E=-4.402971D-01
MO Center= -1.3D-02, -8.1D-02, 9.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.175061 8 C s 252 0.135746 10 C s
168 -0.131482 7 C pz 132 -0.128921 6 C s
93 0.128152 4 C s 164 -0.125518 7 C pz
219 -0.118945 9 O s 64 -0.114245 3 C s
223 -0.108512 9 O s 367 0.097989 14 C pz
Vector 38 Occ=2.000000D+00 E=-4.210503D-01
MO Center= -1.2D+00, -4.6D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.144349 1 O pz 93 0.127981 4 C s
165 0.125597 7 C s 314 0.115007 12 C s
512 0.114102 19 O pz 7 0.112317 1 O px
563 -0.110186 21 H s 13 0.107398 1 O pz
5 0.098496 1 O pz 423 -0.098206 16 C px
Vector 39 Occ=2.000000D+00 E=-4.044618D-01
MO Center= 4.8D-01, 1.1D-01, 4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 -0.140860 18 O pz 166 0.136153 7 C px
396 -0.133462 15 C pz 248 0.126854 10 C s
512 -0.119104 19 O pz 222 0.109924 9 O pz
367 0.108502 14 C pz 487 -0.099910 18 O pz
479 -0.096051 18 O pz 136 0.094731 6 C s
Vector 40 Occ=2.000000D+00 E=-3.935862D-01
MO Center= 2.5D+00, 3.9D-01, -3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.163507 12 C pz 249 0.146169 10 C px
278 -0.136618 11 C px 364 -0.126864 14 C s
481 -0.120283 18 O px 305 0.116951 12 C pz
484 0.117507 18 O s 338 -0.113733 13 C pz
245 0.101398 10 C px 274 -0.098997 11 C px
Vector 41 Occ=2.000000D+00 E=-3.824181D-01
MO Center= 2.0D+00, 3.9D-01, 2.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
603 0.158223 25 H s 336 0.150931 13 C px
220 -0.123649 9 O px 602 0.111870 25 H s
332 0.108799 13 C px 393 0.101182 15 C s
168 0.099819 7 C pz 132 0.096170 6 C s
307 0.095350 12 C px 162 -0.094495 7 C px
Vector 42 Occ=2.000000D+00 E=-3.559549D-01
MO Center= 1.5D-02, -1.9D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.118031 8 C pz 483 0.115911 18 O pz
422 -0.109521 16 C s 9 0.108599 1 O pz
573 0.095379 22 H s 280 -0.090852 11 C pz
487 0.090455 18 O pz 161 0.089396 7 C s
365 -0.088538 14 C px 394 0.087696 15 C px
Vector 43 Occ=2.000000D+00 E=-3.479137D-01
MO Center= 6.7D-01, -8.6D-02, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.188763 9 O py 225 0.163996 9 O py
217 0.128697 9 O py 250 0.113636 10 C py
192 0.107101 8 C py 403 -0.087945 15 C py
9 0.085438 1 O pz 307 -0.084784 12 C px
38 -0.083222 2 C pz 168 -0.082669 7 C pz
Vector 44 Occ=2.000000D+00 E=-3.451189D-01
MO Center= 6.9D-01, 1.4D-01, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.130082 12 C px 221 0.125197 9 O py
423 -0.121852 16 C px 225 0.109848 9 O py
593 0.107870 24 H s 512 -0.097891 19 O pz
135 0.094102 6 C pz 303 0.092156 12 C px
394 0.091156 15 C px 94 -0.090603 4 C px
Vector 45 Occ=2.000000D+00 E=-3.341683D-01
MO Center= -2.8D+00, 2.5D-01, 8.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 0.169758 20 O py 541 0.166553 20 O pz
633 0.162528 28 H s 542 -0.141735 20 O s
97 0.128138 4 C s 544 0.126165 20 O py
95 -0.119792 4 C py 632 0.118965 28 H s
537 0.117697 20 O pz 536 0.116444 20 O py
Vector 46 Occ=2.000000D+00 E=-3.267070D-01
MO Center= -1.4D+00, -6.3D-01, -6.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.155833 1 O px 10 0.144199 1 O s
65 -0.137732 3 C px 35 -0.131700 2 C s
11 0.113695 1 O px 3 0.109594 1 O px
6 0.109921 1 O s 36 0.103305 2 C px
64 0.098978 3 C s 573 0.096547 22 H s
Vector 47 Occ=2.000000D+00 E=-3.117071D-01
MO Center= 8.3D-01, 2.3D-01, 5.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
454 0.132687 17 O pz 481 -0.130517 18 O px
425 -0.105988 16 C pz 485 -0.101552 18 O px
455 0.099152 17 O s 482 0.096971 18 O py
458 0.096121 17 O pz 450 0.093910 17 O pz
484 0.092924 18 O s 249 -0.091121 10 C px
Vector 48 Occ=2.000000D+00 E=-3.086829D-01
MO Center= 1.5D+00, 4.3D-01, 7.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.232531 18 O py 486 0.201566 18 O py
221 -0.162709 9 O py 478 0.158874 18 O py
366 0.147171 14 C py 225 -0.142179 9 O py
217 -0.110371 9 O py 362 0.096445 14 C py
454 -0.085929 17 O pz 370 0.082890 14 C py
Vector 49 Occ=2.000000D+00 E=-3.024342D-01
MO Center= 8.9D-01, 3.1D-01, 9.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
454 0.229242 17 O pz 455 0.222451 17 O s
425 -0.168786 16 C pz 450 0.163301 17 O pz
458 0.158370 17 O pz 222 -0.156346 9 O pz
451 0.148754 17 O s 226 -0.132412 9 O pz
421 -0.115367 16 C pz 484 -0.110888 18 O s
Vector 50 Occ=2.000000D+00 E=-2.998300D-01
MO Center= -1.2D+00, -4.3D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.165347 4 C px 7 0.153503 1 O px
10 0.125878 1 O s 118 -0.119762 5 H s
11 0.117842 1 O px 90 0.112596 4 C px
3 0.108130 1 O px 6 0.106511 1 O s
133 -0.096243 6 C px 117 -0.093799 5 H s
Vector 51 Occ=2.000000D+00 E=-2.861524D-01
MO Center= 2.4D+00, 4.1D-01, -1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.147380 12 C pz 603 -0.140859 25 H s
338 -0.137264 13 C pz 280 -0.120971 11 C pz
602 -0.112086 25 H s 278 -0.108392 11 C px
583 0.108838 23 H s 336 -0.107037 13 C px
305 0.102008 12 C pz 604 -0.098818 25 H s
Vector 52 Occ=2.000000D+00 E=-2.776522D-01
MO Center= -7.7D-01, 5.3D-02, 9.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.175729 17 O py 424 0.165669 16 C py
457 0.152574 17 O py 511 0.145154 19 O py
515 0.128743 19 O py 449 0.119928 17 O py
134 0.115194 6 C py 420 0.110259 16 C py
163 0.104208 7 C py 428 0.100808 16 C py
Vector 53 Occ=2.000000D+00 E=-2.700342D-01
MO Center= 1.0D+00, 1.8D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.174032 18 O px 484 -0.149394 18 O s
365 -0.132311 14 C px 485 0.131380 18 O px
8 -0.121586 1 O py 477 0.121607 18 O px
222 0.109929 9 O pz 12 -0.107183 1 O py
369 -0.104537 14 C px 613 0.100349 26 H s
Vector 54 Occ=2.000000D+00 E=-2.635984D-01
MO Center= -9.2D-01, -7.7D-01, -1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.251919 1 O py 12 0.220802 1 O py
4 0.172843 1 O py 37 0.121740 2 C py
38 -0.099842 2 C pz 45 0.093006 2 C py
166 0.092694 7 C px 540 0.092963 20 O py
426 -0.087304 16 C s 222 0.081592 9 O pz
Vector 55 Occ=2.000000D+00 E=-2.563990D-01
MO Center= 4.5D-01, 1.0D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.144374 19 O px 255 0.140539 10 C pz
514 -0.118079 19 O px 222 -0.110794 9 O pz
251 0.105163 10 C pz 483 -0.105642 18 O pz
506 -0.100716 19 O px 513 0.099254 19 O s
453 -0.094635 17 O py 487 -0.094057 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.498327D-01
MO Center= -1.2D+00, 3.0D-02, 7.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.162069 6 C px 104 0.159121 4 C pz
453 -0.158240 17 O py 457 -0.138611 17 O py
72 0.128870 3 C s 511 0.125357 19 O py
424 -0.123086 16 C py 510 0.118316 19 O px
515 0.111347 19 O py 541 0.111886 20 O pz
Vector 57 Occ=2.000000D+00 E=-2.342748D-01
MO Center= 6.3D-01, -9.8D-02, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.152196 18 O py 486 0.137444 18 O py
308 -0.131112 12 C py 36 -0.126843 2 C px
279 -0.123391 11 C py 7 0.111196 1 O px
141 0.110539 6 C px 478 0.104147 18 O py
65 0.100468 3 C px 312 -0.100506 12 C py
Vector 58 Occ=2.000000D+00 E=-2.250334D-01
MO Center= -4.9D-01, -1.3D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.129044 12 C py 511 0.119192 19 O py
515 0.107943 19 O py 36 -0.103407 2 C px
221 -0.098900 9 O py 312 0.098051 12 C py
482 -0.097116 18 O py 573 -0.092404 22 H s
133 0.091463 6 C px 94 -0.090290 4 C px
Vector 59 Occ=2.000000D+00 E=-2.206909D-01
MO Center= -1.6D+00, -6.0D-01, -3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.173844 19 O py 515 0.158419 19 O py
7 -0.149742 1 O px 8 -0.140896 1 O py
11 -0.130058 1 O px 12 -0.129298 1 O py
67 0.120103 3 C pz 507 0.119114 19 O py
510 -0.117984 19 O px 9 0.107099 1 O pz
Vector 60 Occ=2.000000D+00 E=-2.175474D-01
MO Center= -8.1D-01, -2.8D-01, -3.5D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.204728 9 O pz 226 0.177404 9 O pz
510 -0.151758 19 O px 197 -0.142425 8 C pz
218 0.142382 9 O pz 164 0.140970 7 C pz
193 -0.135826 8 C pz 514 -0.136098 19 O px
137 0.131314 6 C px 512 0.126823 19 O pz
Vector 61 Occ=2.000000D+00 E=-1.933892D-01
MO Center= -3.3D+00, 2.1D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
541 0.257109 20 O pz 545 0.213130 20 O pz
141 0.200503 6 C px 537 0.180089 20 O pz
542 -0.179589 20 O s 104 0.175636 4 C pz
511 -0.175687 19 O py 515 -0.159450 19 O py
96 -0.146831 4 C pz 538 -0.128993 20 O s
Vector 62 Occ=2.000000D+00 E=-1.599477D-01
MO Center= -6.5D-03, -2.8D-01, -5.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.171533 1 O py 12 0.162710 1 O py
192 -0.156512 8 C py 163 -0.146884 7 C py
250 0.136154 10 C py 196 -0.132116 8 C py
511 0.127776 19 O py 167 -0.120680 7 C py
515 0.120780 19 O py 4 0.118052 1 O py
Vector 63 Occ=2.000000D+00 E=-1.436716D-01
MO Center= 1.7D+00, 4.4D-01, 6.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
395 0.223148 15 C py 453 -0.194567 17 O py
457 -0.182191 17 O py 399 0.177231 15 C py
391 0.145521 15 C py 403 0.140821 15 C py
449 -0.133836 17 O py 482 -0.134421 18 O py
308 -0.131130 12 C py 486 -0.128551 18 O py
Vector 64 Occ=2.000000D+00 E=-1.356900D-01
MO Center= -2.0D+00, 4.9D-01, 8.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.255767 17 O px 456 0.256451 17 O px
539 0.243421 20 O px 543 0.234462 20 O px
448 0.178895 17 O px 535 0.169365 20 O px
97 -0.167548 4 C s 427 -0.163200 16 C px
540 0.163562 20 O py 544 0.152577 20 O py
Vector 65 Occ=2.000000D+00 E=-1.220756D-01
MO Center= -1.1D+00, 3.7D-01, 7.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 0.231216 17 O px 452 0.229956 17 O px
539 -0.199443 20 O px 543 -0.191145 20 O px
448 0.160998 17 O px 427 -0.140274 16 C px
535 -0.138656 20 O px 97 0.128165 4 C s
540 -0.126423 20 O py 544 -0.121523 20 O py
Vector 66 Occ=2.000000D+00 E=-1.205251D-01
MO Center= 1.2D+00, 3.6D-01, 3.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.167523 11 C py 337 -0.168230 13 C py
341 -0.161463 13 C py 283 0.151714 11 C py
221 -0.138902 9 O py 225 -0.135886 9 O py
539 -0.132609 20 O px 543 -0.126569 20 O px
482 0.123636 18 O py 486 0.121112 18 O py
Vector 67 Occ=2.000000D+00 E=-8.461907D-02
MO Center= -1.7D+00, -7.9D-01, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.167957 2 C py 66 -0.167634 3 C py
163 0.168186 7 C py 41 -0.163557 2 C py
12 0.161786 1 O py 8 0.160787 1 O py
171 0.155418 7 C py 70 -0.145075 3 C py
71 0.145166 3 C pz 167 0.134321 7 C py
Vector 68 Occ=2.000000D+00 E=-7.213354D-03
MO Center= -1.6D+00, -4.3D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.221100 6 C py 196 0.219263 8 C py
200 0.212971 8 C py 75 0.209131 3 C pz
192 0.203830 8 C py 134 -0.189361 6 C py
403 0.168034 15 C py 171 -0.153557 7 C py
70 -0.148623 3 C py 120 -0.145483 5 H s
Vector 69 Occ=0.000000D+00 E= 5.735950D-02
MO Center= 1.2D+00, 2.1D-01, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.313555 12 C py 104 0.254209 4 C pz
428 0.237236 16 C py 312 0.228684 12 C py
73 -0.225919 3 C px 199 -0.212289 8 C px
370 -0.201270 14 C py 74 0.200101 3 C py
46 0.187530 2 C pz 424 0.187301 16 C py
Vector 70 Occ=0.000000D+00 E= 6.304513D-02
MO Center= 5.6D+00, 1.5D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.644248 12 C s 605 -3.569139 25 H s
344 2.333490 13 C px 256 -2.113882 10 C s
343 1.823250 13 C s 595 -1.800780 24 H s
286 -1.737185 11 C px 402 1.725556 15 C px
72 1.570669 3 C s 317 -1.519146 12 C pz
Vector 71 Occ=0.000000D+00 E= 7.987291D-02
MO Center= 5.1D+00, 9.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
595 4.775486 24 H s 315 -3.248212 12 C px
317 1.771807 12 C pz 375 1.729138 14 C pz
585 1.437867 23 H s 615 -1.402040 26 H s
344 1.392617 13 C px 605 -1.360972 25 H s
201 -0.972155 8 C pz 314 -0.887361 12 C s
Vector 72 Occ=0.000000D+00 E= 9.054087D-02
MO Center= -2.6D+00, -2.0D+00, -3.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 2.928817 22 H s 565 1.989051 21 H s
73 1.823718 3 C px 46 1.806617 2 C pz
74 1.612048 3 C py 585 1.592317 23 H s
199 1.490142 8 C px 170 1.437954 7 C px
288 1.313611 11 C pz 43 -1.215486 2 C s
Vector 73 Occ=0.000000D+00 E= 9.825748D-02
MO Center= 2.1D+00, 5.0D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.936407 13 C py 258 0.648696 10 C py
120 -0.595431 5 H s 431 -0.529122 16 C px
72 0.518570 3 C s 403 -0.428798 15 C py
635 -0.409186 28 H s 75 0.378333 3 C pz
402 0.378416 15 C px 170 0.376193 7 C px
Vector 74 Occ=0.000000D+00 E= 1.026624D-01
MO Center= 3.4D+00, 3.7D-01, -1.3D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.940842 12 C s 585 -5.605030 23 H s
288 -5.324136 11 C pz 605 4.955933 25 H s
256 -3.526286 10 C s 344 -3.354074 13 C px
259 3.181534 10 C pz 286 -2.558258 11 C px
375 2.520423 14 C pz 404 -2.531792 15 C pz
Vector 75 Occ=0.000000D+00 E= 1.071377D-01
MO Center= -3.4D+00, -3.0D-01, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.103112 5 H s 101 -2.038496 4 C s
102 1.637610 4 C px 314 -1.607879 12 C s
141 1.545185 6 C px 140 -1.390922 6 C s
72 -1.346380 3 C s 635 1.329792 28 H s
46 -1.316608 2 C pz 565 -1.310407 21 H s
Vector 76 Occ=0.000000D+00 E= 1.193787D-01
MO Center= -1.3D+00, 3.4D-01, 2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 3.714881 22 H s 314 3.373627 12 C s
199 3.247381 8 C px 75 2.905880 3 C pz
256 -2.776086 10 C s 605 -2.681765 25 H s
346 2.489736 13 C pz 72 2.177477 3 C s
74 1.887874 3 C py 73 1.844885 3 C px
Vector 77 Occ=0.000000D+00 E= 1.228409D-01
MO Center= 1.7D+00, 1.1D-01, -6.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
605 5.256950 25 H s 595 -5.210590 24 H s
314 -5.116341 12 C s 256 4.810671 10 C s
315 4.468461 12 C px 585 3.614649 23 H s
199 -3.314198 8 C px 575 -3.317917 22 H s
72 -3.220236 3 C s 344 -3.143383 13 C px
Vector 78 Occ=0.000000D+00 E= 1.272364D-01
MO Center= 3.6D-01, -1.2D-01, -5.3D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.121807 12 C px 256 5.070639 10 C s
595 -5.041369 24 H s 585 4.367601 23 H s
343 -4.193748 13 C s 605 4.200284 25 H s
314 -3.876122 12 C s 288 3.644794 11 C pz
286 3.470059 11 C px 285 3.337757 11 C s
Vector 79 Occ=0.000000D+00 E= 1.328360D-01
MO Center= -2.2D-01, -1.6D-01, 1.1D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.642722 12 C s 256 3.443425 10 C s
346 -2.858281 13 C pz 375 2.654390 14 C pz
73 -2.561243 3 C px 103 2.530386 4 C py
575 -2.409889 22 H s 199 -2.394109 8 C px
625 2.343776 27 H s 120 2.320786 5 H s
Vector 80 Occ=0.000000D+00 E= 1.398545D-01
MO Center= -8.7D-01, -3.3D-01, 2.0D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 5.900171 22 H s 120 -4.583365 5 H s
73 3.052802 3 C px 74 3.009849 3 C py
256 2.574735 10 C s 75 2.445537 3 C pz
102 -2.330330 4 C px 103 -2.195805 4 C py
286 2.186397 11 C px 72 -2.132577 3 C s
Vector 81 Occ=0.000000D+00 E= 1.421158D-01
MO Center= 3.0D+00, 9.3D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.892518 8 C px 314 1.881794 12 C s
73 1.768083 3 C px 432 -1.740320 16 C py
103 -1.669929 4 C py 170 -1.612327 7 C px
120 -1.570937 5 H s 140 1.541769 6 C s
403 1.491003 15 C py 256 -1.275919 10 C s
Vector 82 Occ=0.000000D+00 E= 1.505561D-01
MO Center= -1.7D+00, -3.7D-01, 1.2D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 -5.122084 22 H s 120 4.821692 5 H s
141 4.027126 6 C px 72 3.999593 3 C s
314 3.821264 12 C s 625 -3.372799 27 H s
73 -3.102158 3 C px 143 3.089609 6 C pz
595 2.798670 24 H s 103 2.775463 4 C py
Vector 83 Occ=0.000000D+00 E= 1.637185D-01
MO Center= -2.7D-01, -1.4D+00, -7.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.680916 8 C px 343 -4.896935 13 C s
46 -4.702887 2 C pz 346 4.692879 13 C pz
431 -4.637489 16 C px 172 -4.610448 7 C pz
257 4.578880 10 C px 75 3.554620 3 C pz
373 -3.564314 14 C px 375 -3.512955 14 C pz
Vector 84 Occ=0.000000D+00 E= 1.684351D-01
MO Center= 4.8D+00, 1.6D+00, 2.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.268895 12 C s 256 -10.517906 10 C s
72 7.776990 3 C s 257 7.496327 10 C px
199 7.445037 8 C px 346 7.436151 13 C pz
605 -6.689256 25 H s 259 6.497933 10 C pz
286 -6.332875 11 C px 101 5.048323 4 C s
Vector 85 Occ=0.000000D+00 E= 1.755846D-01
MO Center= 2.8D+00, 7.3D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 3.933292 15 C py 258 -3.381264 10 C py
374 -2.844179 14 C py 314 -2.480997 12 C s
432 -2.196799 16 C py 256 2.057649 10 C s
287 2.002831 11 C py 402 -1.867029 15 C px
72 -1.550497 3 C s 286 1.405194 11 C px
Vector 86 Occ=0.000000D+00 E= 1.791655D-01
MO Center= -4.1D-01, -2.9D-01, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 -2.877158 13 C pz 375 2.867978 14 C pz
46 2.702206 2 C pz 285 -2.631230 11 C s
565 2.116546 21 H s 316 -2.097020 12 C py
258 -2.082190 10 C py 172 2.059708 7 C pz
605 1.986367 25 H s 199 -1.968092 8 C px
Vector 87 Occ=0.000000D+00 E= 1.810376D-01
MO Center= 2.0D+00, 4.7D-01, -8.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.711949 11 C px 314 -3.693136 12 C s
256 3.326162 10 C s 101 -3.098692 4 C s
402 -3.104846 15 C px 104 3.022811 4 C pz
199 -3.015161 8 C px 257 -2.936113 10 C px
595 2.821076 24 H s 43 2.750731 2 C s
Vector 88 Occ=0.000000D+00 E= 1.827796D-01
MO Center= 3.0D+00, 6.6D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
595 5.792023 24 H s 317 4.627788 12 C pz
343 -4.376334 13 C s 315 -3.802358 12 C px
402 -3.787174 15 C px 372 -3.363602 14 C s
286 2.862120 11 C px 346 2.709903 13 C pz
433 -2.430577 16 C pz 44 -2.278151 2 C px
Vector 89 Occ=0.000000D+00 E= 1.873896D-01
MO Center= 2.4D+00, 1.0D-02, -1.0D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -10.040642 12 C s 256 9.569647 10 C s
286 6.618655 11 C px 375 -6.404489 14 C pz
315 5.952322 12 C px 72 -5.800908 3 C s
259 -5.460961 10 C pz 595 -4.818501 24 H s
285 4.704880 11 C s 198 3.935704 8 C s
Vector 90 Occ=0.000000D+00 E= 1.882742D-01
MO Center= 1.1D-01, -3.2D-01, 1.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.121239 8 C px 104 -3.750533 4 C pz
46 3.584486 2 C pz 259 3.105643 10 C pz
45 2.819246 2 C py 171 2.675375 7 C py
140 2.655765 6 C s 101 2.314721 4 C s
459 -2.123856 17 O s 75 -2.099601 3 C pz
Vector 91 Occ=0.000000D+00 E= 1.938606D-01
MO Center= -3.7D-01, 3.8D-01, -1.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.831598 4 C px 433 2.831750 16 C pz
625 -2.735255 27 H s 120 2.559669 5 H s
345 -2.562988 13 C py 104 -2.543831 4 C pz
170 2.493868 7 C px 259 2.367372 10 C pz
605 2.350366 25 H s 402 2.313631 15 C px
Vector 92 Occ=0.000000D+00 E= 1.962903D-01
MO Center= -1.3D+00, -1.2D+00, -2.0D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 5.800402 3 C pz 74 5.735730 3 C py
575 5.605490 22 H s 199 5.449536 8 C px
346 5.325284 13 C pz 404 5.349845 15 C pz
343 -4.794016 13 C s 288 4.474769 11 C pz
605 -4.379929 25 H s 46 4.173164 2 C pz
Vector 93 Occ=0.000000D+00 E= 2.050640D-01
MO Center= 1.3D+00, -1.5D-01, -1.2D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.979436 12 C s 288 -9.342531 11 C pz
256 -8.675935 10 C s 585 -8.611215 23 H s
286 -8.273711 11 C px 605 6.590278 25 H s
344 -6.385212 13 C px 198 -6.239849 8 C s
404 -6.139484 15 C pz 259 5.992601 10 C pz
Vector 94 Occ=0.000000D+00 E= 2.061457D-01
MO Center= -1.4D+00, -2.7D-01, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.823683 12 C s 72 6.254580 3 C s
104 4.413933 4 C pz 256 -4.325651 10 C s
288 -4.307770 11 C pz 75 4.023456 3 C pz
286 -3.833760 11 C px 585 -3.302998 23 H s
344 -3.268345 13 C px 103 3.179396 4 C py
Vector 95 Occ=0.000000D+00 E= 2.081598D-01
MO Center= -1.8D+00, -2.0D-01, 3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.862456 4 C pz 72 5.126964 3 C s
120 -4.309785 5 H s 314 4.239671 12 C s
142 4.134521 6 C py 141 3.515319 6 C px
171 -3.393120 7 C py 346 3.146800 13 C pz
73 -3.063029 3 C px 343 -3.020335 13 C s
Vector 96 Occ=0.000000D+00 E= 2.123190D-01
MO Center= 4.4D-01, -3.5D-01, -4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.547632 12 C s 256 -7.077798 10 C s
288 -6.826142 11 C pz 344 -5.732696 13 C px
286 -5.124754 11 C px 259 4.931757 10 C pz
72 4.544787 3 C s 585 -4.510998 23 H s
257 4.318618 10 C px 605 4.081103 25 H s
Vector 97 Occ=0.000000D+00 E= 2.187877D-01
MO Center= -1.9D-01, 3.2D-01, -9.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.602266 2 C pz 75 -4.745597 3 C pz
199 4.590468 8 C px 257 3.941473 10 C px
201 -3.810788 8 C pz 288 -3.696360 11 C pz
141 3.583036 6 C px 317 3.383307 12 C pz
343 -3.267932 13 C s 103 -3.151920 4 C py
Vector 98 Occ=0.000000D+00 E= 2.205864D-01
MO Center= -4.9D-02, -3.7D-01, 1.8D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -5.230965 14 C py 345 4.844958 13 C py
403 4.322547 15 C py 120 4.111472 5 H s
199 4.027977 8 C px 314 -3.521523 12 C s
102 3.469455 4 C px 171 -3.382334 7 C py
142 2.845725 6 C py 200 2.606036 8 C py
Vector 99 Occ=0.000000D+00 E= 2.273626D-01
MO Center= -1.2D+00, -3.6D-01, -8.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.316200 8 C px 73 5.302362 3 C px
575 5.205141 22 H s 402 4.945894 15 C px
315 -4.903169 12 C px 344 4.906291 13 C px
74 4.342619 3 C py 431 -4.331023 16 C px
288 -3.826495 11 C pz 170 3.514354 7 C px
Vector 100 Occ=0.000000D+00 E= 2.310396D-01
MO Center= 1.3D+00, -2.5D-01, -2.8D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.751845 12 C s 256 -18.814082 10 C s
72 16.499351 3 C s 315 -15.889860 12 C px
343 12.496773 13 C s 286 -11.121693 11 C px
285 -10.919121 11 C s 141 8.842460 6 C px
595 7.942092 24 H s 259 7.527330 10 C pz
Vector 101 Occ=0.000000D+00 E= 2.339794D-01
MO Center= 1.4D-01, 9.1D-02, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.051668 12 C s 256 -9.351373 10 C s
343 9.308688 13 C s 72 8.371016 3 C s
285 -8.008322 11 C s 286 -7.985452 11 C px
141 7.352049 6 C px 74 6.024843 3 C py
315 -5.764295 12 C px 257 -5.544191 10 C px
Vector 102 Occ=0.000000D+00 E= 2.378398D-01
MO Center= -1.3D-01, 2.4D-01, -4.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 6.577802 12 C pz 314 6.020011 12 C s
199 5.901128 8 C px 595 5.344026 24 H s
372 -5.222373 14 C s 120 5.024324 5 H s
257 4.755329 10 C px 171 -4.674857 7 C py
104 -4.618247 4 C pz 256 -4.550159 10 C s
Vector 103 Occ=0.000000D+00 E= 2.407427D-01
MO Center= 1.6D+00, 7.3D-02, 7.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.294172 12 C s 256 -12.684869 10 C s
286 -9.384750 11 C px 343 8.157009 13 C s
285 -7.808920 11 C s 315 -6.779520 12 C px
72 6.257955 3 C s 375 -5.090606 14 C pz
198 -4.833851 8 C s 605 -4.737421 25 H s
Vector 104 Occ=0.000000D+00 E= 2.425476D-01
MO Center= 9.1D-01, -1.4D-01, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 10.039529 13 C s 285 -8.256401 11 C s
314 -7.017139 12 C s 372 6.840549 14 C s
315 -6.752048 12 C px 170 6.359584 7 C px
402 5.807546 15 C px 199 -5.762752 8 C px
346 -5.710975 13 C pz 141 -5.491042 6 C px
Vector 105 Occ=0.000000D+00 E= 2.448993D-01
MO Center= 3.8D-02, -5.6D-02, -3.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.382407 12 C s 72 12.104211 3 C s
141 10.166612 6 C px 172 -8.470504 7 C pz
75 8.220865 3 C pz 104 8.246832 4 C pz
256 -7.047306 10 C s 140 -6.608227 6 C s
103 6.449562 4 C py 46 -5.316258 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.509003D-01
MO Center= 2.5D-01, -3.3D-01, -8.3D-02, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 27.421127 13 C s 285 -21.948031 11 C s
317 -19.613918 12 C pz 199 -16.287616 8 C px
346 -15.190047 13 C pz 372 13.797712 14 C s
315 -11.986586 12 C px 257 -11.694418 10 C px
141 -11.628247 6 C px 286 -11.533862 11 C px
Vector 107 Occ=0.000000D+00 E= 2.554221D-01
MO Center= -1.2D-01, -6.1D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.358446 12 C s 72 7.078252 3 C s
256 -5.573170 10 C s 74 5.535042 3 C py
45 -4.787623 2 C py 104 4.630298 4 C pz
372 -4.172901 14 C s 170 3.847112 7 C px
75 3.674686 3 C pz 344 -3.544573 13 C px
Vector 108 Occ=0.000000D+00 E= 2.619752D-01
MO Center= -6.9D-01, -2.3D-01, -9.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 24.883450 10 C s 285 21.271902 11 C s
286 21.017267 11 C px 314 -20.610801 12 C s
43 19.197857 2 C s 343 -19.009655 13 C s
75 18.899409 3 C pz 104 17.661378 4 C pz
317 17.183207 12 C pz 141 16.942614 6 C px
Vector 109 Occ=0.000000D+00 E= 2.653453D-01
MO Center= -5.5D-01, -5.7D-01, -2.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.969365 12 C s 256 -11.040437 10 C s
286 -6.676480 11 C px 103 -5.985012 4 C py
43 -5.765413 2 C s 285 -5.649224 11 C s
72 5.312594 3 C s 259 5.278442 10 C pz
46 5.016876 2 C pz 201 -4.834821 8 C pz
Vector 110 Occ=0.000000D+00 E= 2.687505D-01
MO Center= -1.5D+00, -9.6D-01, 7.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.824468 3 C s 314 11.364174 12 C s
73 -10.840394 3 C px 141 10.167791 6 C px
343 10.211586 13 C s 104 9.262919 4 C pz
199 -9.115442 8 C px 257 -8.599414 10 C px
198 -8.089023 8 C s 285 -7.723980 11 C s
Vector 111 Occ=0.000000D+00 E= 2.748165D-01
MO Center= -9.5D-01, 3.1D-01, -4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.082972 12 C s 72 9.823374 3 C s
256 -7.099613 10 C s 199 6.931066 8 C px
343 -6.565330 13 C s 346 6.183253 13 C pz
257 5.876326 10 C px 372 -5.434784 14 C s
172 -4.519637 7 C pz 103 4.388528 4 C py
Vector 112 Occ=0.000000D+00 E= 2.835552D-01
MO Center= 2.4D-01, 5.6D-01, 2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.905050 12 C s 256 -11.598535 10 C s
72 8.647342 3 C s 375 -7.004619 14 C pz
286 -6.242938 11 C px 344 6.133465 13 C px
605 -5.947392 25 H s 172 -5.905580 7 C pz
346 5.153139 13 C pz 373 -5.034865 14 C px
Vector 113 Occ=0.000000D+00 E= 2.852571D-01
MO Center= -9.3D-02, -5.9D-02, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.815121 3 C s 375 -6.243097 14 C pz
256 -5.866114 10 C s 170 5.751610 7 C px
104 5.410907 4 C pz 314 5.363347 12 C s
75 4.732253 3 C pz 74 4.594282 3 C py
402 4.466286 15 C px 431 -4.226997 16 C px
Vector 114 Occ=0.000000D+00 E= 2.910176D-01
MO Center= 5.8D-02, -1.6D-01, 7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -26.881358 12 C s 256 25.401016 10 C s
286 18.004802 11 C px 285 17.749191 11 C s
343 -14.843368 13 C s 72 -12.304848 3 C s
317 12.111591 12 C pz 198 11.757591 8 C s
43 10.777757 2 C s 315 10.777277 12 C px
Vector 115 Occ=0.000000D+00 E= 2.950772D-01
MO Center= -4.6D-01, 3.6D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.716120 4 C py 104 9.505166 4 C pz
73 -9.069827 3 C px 72 9.010147 3 C s
140 -7.647004 6 C s 141 6.944095 6 C px
199 -6.599441 8 C px 75 6.315555 3 C pz
43 6.203230 2 C s 200 -5.447917 8 C py
Vector 116 Occ=0.000000D+00 E= 2.963253D-01
MO Center= -2.8D-01, -4.3D-01, -7.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.083400 3 C px 343 11.248938 13 C s
285 -11.024196 11 C s 104 -10.626273 4 C pz
256 -9.633262 10 C s 286 -8.794130 11 C px
140 8.718183 6 C s 43 -8.580536 2 C s
317 -8.128853 12 C pz 403 7.596689 15 C py
Vector 117 Occ=0.000000D+00 E= 3.053671D-01
MO Center= -3.9D-01, -4.1D-01, -7.5D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.654712 12 C s 256 -13.447874 10 C s
286 -7.228164 11 C px 257 5.642007 10 C px
259 5.460515 10 C pz 43 -5.206556 2 C s
72 5.066423 3 C s 101 5.071567 4 C s
372 -5.070931 14 C s 75 -4.934843 3 C pz
Vector 118 Occ=0.000000D+00 E= 3.081624D-01
MO Center= 1.2D+00, -7.3D-02, 7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -18.574748 13 C s 285 18.390804 11 C s
346 13.531401 13 C pz 317 11.051476 12 C pz
257 10.699350 10 C px 199 9.819726 8 C px
315 9.174216 12 C px 286 9.115559 11 C px
198 8.436621 8 C s 141 7.655929 6 C px
Vector 119 Occ=0.000000D+00 E= 3.107380D-01
MO Center= 1.1D+00, 6.8D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 23.693662 11 C s 343 -23.014864 13 C s
317 16.824508 12 C pz 256 14.974287 10 C s
286 14.615588 11 C px 104 13.341592 4 C pz
43 12.744355 2 C s 141 12.206436 6 C px
315 12.116136 12 C px 73 -12.054660 3 C px
Vector 120 Occ=0.000000D+00 E= 3.189321D-01
MO Center= -1.3D-01, 3.9D-01, -6.0D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 29.299426 12 C s 72 26.141108 3 C s
141 19.881038 6 C px 256 -19.062119 10 C s
104 16.012151 4 C pz 286 -13.082816 11 C px
75 10.666614 3 C pz 140 -10.637100 6 C s
172 -8.308014 7 C pz 198 -8.225683 8 C s
Vector 121 Occ=0.000000D+00 E= 3.232436D-01
MO Center= -1.1D-01, -3.0D-01, 5.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.797747 10 C px 314 6.711450 12 C s
170 6.354311 7 C px 258 6.149856 10 C py
256 -5.165209 10 C s 346 4.876548 13 C pz
199 4.832606 8 C px 101 4.753429 4 C s
343 -4.424093 13 C s 141 -4.171976 6 C px
Vector 122 Occ=0.000000D+00 E= 3.287822D-01
MO Center= -3.8D-01, 4.5D-02, 1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 15.842103 3 C pz 143 13.772030 6 C pz
43 12.407864 2 C s 256 11.665504 10 C s
101 -11.302456 4 C s 257 -10.565686 10 C px
199 -9.638327 8 C px 259 -9.429723 10 C pz
140 -9.273894 6 C s 44 -9.010377 2 C px
Vector 123 Occ=0.000000D+00 E= 3.322162D-01
MO Center= 7.9D-01, 2.6D-01, 7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 42.889292 12 C s 256 -27.305467 10 C s
72 21.516633 3 C s 259 18.924705 10 C pz
286 -16.480259 11 C px 372 -15.325573 14 C s
172 -13.702472 7 C pz 199 13.176474 8 C px
141 12.877725 6 C px 257 12.382002 10 C px
Vector 124 Occ=0.000000D+00 E= 3.394548D-01
MO Center= -6.1D-02, -5.5D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.027117 13 C s 257 -8.770153 10 C px
46 8.392091 2 C pz 285 -7.879442 11 C s
171 7.598256 7 C py 317 -6.502513 12 C pz
402 6.278109 15 C px 259 -6.013441 10 C pz
372 5.526539 14 C s 72 5.221826 3 C s
Vector 125 Occ=0.000000D+00 E= 3.406534D-01
MO Center= 4.2D-01, -2.6D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 11.767388 3 C pz 72 10.802314 3 C s
141 9.993734 6 C px 140 -9.331718 6 C s
104 8.920412 4 C pz 257 -7.621516 10 C px
103 7.358557 4 C py 288 -6.752346 11 C pz
44 -6.427406 2 C px 43 6.077786 2 C s
Vector 126 Occ=0.000000D+00 E= 3.463216D-01
MO Center= -6.1D-02, 1.1D-01, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.471556 12 C s 140 8.227616 6 C s
258 7.685544 10 C py 403 -7.556967 15 C py
104 -7.204098 4 C pz 259 6.899393 10 C pz
171 6.551865 7 C py 75 -5.995313 3 C pz
286 -5.948718 11 C px 74 -5.893832 3 C py
Vector 127 Occ=0.000000D+00 E= 3.491681D-01
MO Center= -4.4D-02, 1.2D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.891323 13 C s 285 -12.131197 11 C s
286 -9.234111 11 C px 317 -8.763132 12 C pz
258 -8.247544 10 C py 314 7.847622 12 C s
256 -7.762762 10 C s 200 7.532647 8 C py
104 -6.742013 4 C pz 403 6.618149 15 C py
Vector 128 Occ=0.000000D+00 E= 3.526125D-01
MO Center= 4.7D-01, -8.2D-02, -5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.396877 12 C s 256 -14.156899 10 C s
199 13.742743 8 C px 343 -13.385506 13 C s
372 -12.932921 14 C s 257 10.622223 10 C px
172 -9.884161 7 C pz 346 9.010144 13 C pz
259 8.690428 10 C pz 141 8.167956 6 C px
Vector 129 Occ=0.000000D+00 E= 3.586379D-01
MO Center= -6.1D-01, 2.8D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 17.634097 6 C px 72 13.737860 3 C s
104 12.956893 4 C pz 314 12.011335 12 C s
75 11.484537 3 C pz 44 -9.046844 2 C px
74 7.505073 3 C py 140 -7.514130 6 C s
346 7.091371 13 C pz 46 -6.284132 2 C pz
Vector 130 Occ=0.000000D+00 E= 3.639647D-01
MO Center= 2.5D-01, -2.7D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -21.836331 12 C s 256 19.919701 10 C s
72 -17.665195 3 C s 286 13.568382 11 C px
285 10.030690 11 C s 259 -9.096096 10 C pz
315 9.070314 12 C px 141 -8.983799 6 C px
402 -7.556138 15 C px 373 7.490294 14 C px
Vector 131 Occ=0.000000D+00 E= 3.700634D-01
MO Center= 6.2D-02, -2.2D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.456876 8 C px 343 -15.014592 13 C s
346 12.304939 13 C pz 285 9.846588 11 C s
72 8.011765 3 C s 431 -7.605597 16 C px
103 7.165972 4 C py 75 7.055890 3 C pz
201 -6.984675 8 C pz 315 7.011893 12 C px
Vector 132 Occ=0.000000D+00 E= 3.726754D-01
MO Center= 3.1D-01, 4.7D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 15.483868 13 C s 285 -13.385822 11 C s
286 -12.294887 11 C px 317 -11.305404 12 C pz
256 -10.327235 10 C s 314 8.667299 12 C s
402 7.791862 15 C px 44 6.601731 2 C px
433 6.549520 16 C pz 259 6.354756 10 C pz
Vector 133 Occ=0.000000D+00 E= 3.772261D-01
MO Center= -2.1D-01, 3.6D-02, -1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.259415 12 C s 199 16.039803 8 C px
141 14.690512 6 C px 372 -12.468273 14 C s
256 -12.209232 10 C s 72 12.130662 3 C s
201 -11.805489 8 C pz 343 -11.616200 13 C s
259 10.590493 10 C pz 346 8.489894 13 C pz
Vector 134 Occ=0.000000D+00 E= 3.821581D-01
MO Center= 1.8D+00, 4.5D-01, -4.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 23.546272 13 C s 317 -20.953116 12 C pz
285 -20.093998 11 C s 346 -17.184971 13 C pz
372 16.271501 14 C s 141 -13.030701 6 C px
402 12.862095 15 C px 199 -11.917932 8 C px
314 -11.646217 12 C s 257 -11.129365 10 C px
Vector 135 Occ=0.000000D+00 E= 3.855519D-01
MO Center= 1.1D+00, 1.7D-01, 8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.427336 12 C s 199 10.971678 8 C px
259 10.682127 10 C pz 256 -10.347148 10 C s
101 8.819250 4 C s 257 8.367026 10 C px
43 -7.347830 2 C s 375 7.383967 14 C pz
403 7.110924 15 C py 140 6.353896 6 C s
Vector 136 Occ=0.000000D+00 E= 3.861163D-01
MO Center= -7.5D-01, -5.7D-01, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.992040 8 C px 314 13.338041 12 C s
141 9.445949 6 C px 172 -8.905684 7 C pz
72 8.735108 3 C s 256 -8.627954 10 C s
317 8.350185 12 C pz 44 -8.007051 2 C px
343 -7.784531 13 C s 372 -7.549383 14 C s
Vector 137 Occ=0.000000D+00 E= 3.893079D-01
MO Center= 7.5D-01, 3.8D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.103820 3 C s 285 -12.437894 11 C s
343 12.449230 13 C s 317 -10.897323 12 C pz
314 10.650874 12 C s 402 10.589160 15 C px
286 -9.313785 11 C px 257 -8.521403 10 C px
256 -8.335985 10 C s 104 8.012747 4 C pz
Vector 138 Occ=0.000000D+00 E= 3.922322D-01
MO Center= 6.2D-01, -1.3D-01, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.916951 12 C s 256 -16.762341 10 C s
72 15.877659 3 C s 259 14.032417 10 C pz
315 -12.533210 12 C px 201 -11.710269 8 C pz
199 9.324848 8 C px 375 8.004163 14 C pz
344 7.765614 13 C px 141 7.228190 6 C px
Vector 139 Occ=0.000000D+00 E= 3.941189D-01
MO Center= -1.4D-01, 2.0D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 21.783752 13 C s 285 -19.770960 11 C s
286 -18.657013 11 C px 256 -18.432949 10 C s
314 15.074921 12 C s 317 -14.693456 12 C pz
315 -13.160271 12 C px 104 -12.641988 4 C pz
44 11.400141 2 C px 43 -11.210485 2 C s
Vector 140 Occ=0.000000D+00 E= 3.973761D-01
MO Center= -1.4D-02, -3.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 8.486323 8 C pz 344 7.241428 13 C px
252 6.230875 10 C s 259 -5.802218 10 C pz
404 5.547172 15 C pz 73 5.319361 3 C px
72 -5.262095 3 C s 343 5.286166 13 C s
172 -5.091740 7 C pz 605 -5.097927 25 H s
Vector 141 Occ=0.000000D+00 E= 4.045620D-01
MO Center= -1.5D-01, 1.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.533964 12 C s 141 8.515224 6 C px
201 -8.041027 8 C pz 46 6.840235 2 C pz
199 6.503471 8 C px 170 -5.767415 7 C px
227 -5.535627 9 O s 288 -5.184585 11 C pz
259 5.137419 10 C pz 72 5.004290 3 C s
Vector 142 Occ=0.000000D+00 E= 4.090220D-01
MO Center= -1.9D-01, -3.7D-01, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -23.170786 13 C s 199 23.014976 8 C px
257 22.561666 10 C px 285 15.771635 11 C s
317 15.350939 12 C pz 346 13.999102 13 C pz
101 13.230965 4 C s 198 10.789261 8 C s
372 -10.101762 14 C s 258 9.187218 10 C py
Vector 143 Occ=0.000000D+00 E= 4.110340D-01
MO Center= -4.9D-01, -3.0D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 17.995785 8 C px 343 -14.778645 13 C s
317 12.809576 12 C pz 285 11.162278 11 C s
286 9.059145 11 C px 172 -8.990505 7 C pz
346 8.813387 13 C pz 372 -8.430144 14 C s
198 8.077076 8 C s 44 -7.634225 2 C px
Vector 144 Occ=0.000000D+00 E= 4.175397D-01
MO Center= 1.0D+00, -7.7D-02, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -23.852468 12 C s 256 22.332877 10 C s
286 17.302146 11 C px 285 14.914388 11 C s
343 -14.080480 13 C s 72 -13.517673 3 C s
288 13.301752 11 C pz 259 -10.666987 10 C pz
315 10.212605 12 C px 585 8.203504 23 H s
Vector 145 Occ=0.000000D+00 E= 4.212664D-01
MO Center= -2.8D-01, -2.3D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.065478 12 C s 72 9.271773 3 C s
141 9.248263 6 C px 172 -8.440853 7 C pz
104 7.112464 4 C pz 256 -6.214592 10 C s
372 -6.128146 14 C s 346 6.078792 13 C pz
143 4.965728 6 C pz 343 -4.917769 13 C s
Vector 146 Occ=0.000000D+00 E= 4.259419D-01
MO Center= -2.6D-01, 1.8D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.960975 10 C px 431 -13.074630 16 C px
343 -12.610688 13 C s 314 -11.926636 12 C s
199 10.891353 8 C px 141 -10.779675 6 C px
198 10.528629 8 C s 72 -10.227759 3 C s
103 -8.877258 4 C py 404 8.505189 15 C pz
Vector 147 Occ=0.000000D+00 E= 4.289890D-01
MO Center= -7.3D-01, -5.5D-01, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.938928 12 C s 141 19.154615 6 C px
72 18.573917 3 C s 256 -14.245324 10 C s
170 -11.825672 7 C px 315 -11.252201 12 C px
372 -10.691897 14 C s 104 10.114285 4 C pz
431 9.150940 16 C px 259 8.961480 10 C pz
Vector 148 Occ=0.000000D+00 E= 4.331334D-01
MO Center= -8.7D-01, -1.3D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.801341 12 C s 72 13.086063 3 C s
141 10.956208 6 C px 104 10.213586 4 C pz
256 -10.090185 10 C s 75 9.534485 3 C pz
372 -8.491073 14 C s 431 7.905144 16 C px
199 6.796617 8 C px 201 -6.807871 8 C pz
Vector 149 Occ=0.000000D+00 E= 4.408224D-01
MO Center= -1.1D+00, -2.6D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 10.405974 10 C s 314 -8.694001 12 C s
200 -7.217082 8 C py 286 6.751143 11 C px
73 -6.557685 3 C px 141 6.530833 6 C px
101 -6.429223 4 C s 172 6.220222 7 C pz
285 5.486102 11 C s 170 -5.178964 7 C px
Vector 150 Occ=0.000000D+00 E= 4.430034D-01
MO Center= -1.8D+00, -1.5D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.998720 13 C s 285 -12.630156 11 C s
286 -10.201645 11 C px 72 9.980624 3 C s
170 8.950128 7 C px 256 -8.987019 10 C s
102 8.746267 4 C px 315 -8.415764 12 C px
317 -8.431729 12 C pz 314 8.022646 12 C s
Vector 151 Occ=0.000000D+00 E= 4.435521D-01
MO Center= -6.0D-01, -5.1D-01, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -18.654809 8 C px 172 17.591231 7 C pz
314 -17.320702 12 C s 256 15.712181 10 C s
72 -13.382420 3 C s 75 -10.657347 3 C pz
431 10.536515 16 C px 373 9.496266 14 C px
402 -9.527710 15 C px 346 -8.960646 13 C pz
Vector 152 Occ=0.000000D+00 E= 4.482423D-01
MO Center= -3.1D-01, 2.7D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 11.766598 11 C s 172 -10.399807 7 C pz
343 -9.674343 13 C s 346 9.328958 13 C pz
286 8.357040 11 C px 198 8.159378 8 C s
170 -7.919683 7 C px 317 7.510269 12 C pz
46 -7.154000 2 C pz 256 7.022150 10 C s
Vector 153 Occ=0.000000D+00 E= 4.541797D-01
MO Center= -5.1D-01, -2.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 13.631137 6 C px 104 11.571363 4 C pz
75 11.301284 3 C pz 72 10.113468 3 C s
143 9.029064 6 C pz 44 -8.326525 2 C px
45 -8.355314 2 C py 74 7.886367 3 C py
101 -7.546376 4 C s 172 -7.507868 7 C pz
Vector 154 Occ=0.000000D+00 E= 4.588434D-01
MO Center= -1.3D+00, -2.8D-03, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 10.942435 6 C px 343 -10.847658 13 C s
285 10.195214 11 C s 73 -9.586533 3 C px
102 8.171178 4 C px 315 8.106141 12 C px
346 7.901998 13 C pz 172 -7.474984 7 C pz
286 6.605196 11 C px 256 6.546493 10 C s
Vector 155 Occ=0.000000D+00 E= 4.609352D-01
MO Center= -1.5D+00, -4.2D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -8.831041 3 C px 141 8.431329 6 C px
72 8.115709 3 C s 103 7.738482 4 C py
199 -7.496561 8 C px 314 6.714997 12 C s
143 6.667000 6 C pz 101 -6.029966 4 C s
575 -4.924170 22 H s 104 4.834995 4 C pz
Vector 156 Occ=0.000000D+00 E= 4.652654D-01
MO Center= -5.9D-01, 3.0D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 13.113843 6 C px 172 -12.317858 7 C pz
72 9.270686 3 C s 104 9.304267 4 C pz
314 7.663211 12 C s 517 7.117702 19 O s
75 6.898321 3 C pz 140 -6.387278 6 C s
44 -5.821451 2 C px 430 -5.392827 16 C s
Vector 157 Occ=0.000000D+00 E= 4.695215D-01
MO Center= -3.5D-01, -1.1D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 11.387603 6 C px 314 11.167501 12 C s
343 -9.155433 13 C s 199 9.025451 8 C px
317 8.772101 12 C pz 372 -8.698769 14 C s
346 7.933136 13 C pz 285 7.455998 11 C s
170 -7.167405 7 C px 624 7.190982 27 H s
Vector 158 Occ=0.000000D+00 E= 4.803362D-01
MO Center= -6.4D-01, -3.3D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.170682 8 C px 343 -6.919614 13 C s
101 6.776660 4 C s 314 6.511148 12 C s
257 5.836071 10 C px 546 -5.853227 20 O s
285 5.797255 11 C s 346 5.745577 13 C pz
258 5.318474 10 C py 288 -5.293449 11 C pz
Vector 159 Occ=0.000000D+00 E= 4.821129D-01
MO Center= 3.9D-01, 2.7D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.607307 12 C s 433 10.799441 16 C pz
172 -10.676792 7 C pz 259 8.164154 10 C pz
404 -7.256990 15 C pz 372 -6.884537 14 C s
199 6.753215 8 C px 227 -6.543492 9 O s
256 -6.549734 10 C s 517 -5.469126 19 O s
Vector 160 Occ=0.000000D+00 E= 4.909600D-01
MO Center= -6.9D-01, -3.3D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 8.010612 15 C pz 143 -7.120801 6 C pz
259 -6.715322 10 C pz 199 6.555849 8 C px
431 -6.526594 16 C px 314 -6.476181 12 C s
402 6.291370 15 C px 288 6.158940 11 C pz
397 5.390073 15 C s 286 5.074137 11 C px
Vector 161 Occ=0.000000D+00 E= 4.957066D-01
MO Center= -1.6D+00, -6.0D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 17.964994 6 C px 104 10.795944 4 C pz
431 9.685944 16 C px 101 -9.019369 4 C s
170 -8.798724 7 C px 72 7.235094 3 C s
199 -6.520177 8 C px 43 6.395130 2 C s
314 6.202138 12 C s 402 -5.964648 15 C px
Vector 162 Occ=0.000000D+00 E= 4.977527D-01
MO Center= 1.2D-01, -2.8D-03, 8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 22.436350 12 C s 72 19.505612 3 C s
256 -17.948088 10 C s 141 13.364110 6 C px
259 11.779122 10 C pz 375 11.615176 14 C pz
201 -10.876971 8 C pz 199 10.357881 8 C px
315 -9.223909 12 C px 488 -7.719667 18 O s
Vector 163 Occ=0.000000D+00 E= 5.004387D-01
MO Center= 3.6D-01, 1.5D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 -15.358922 15 C px 256 14.502636 10 C s
431 14.568620 16 C px 170 -12.895324 7 C px
199 -10.527691 8 C px 72 -9.917208 3 C s
285 9.654988 11 C s 317 8.451325 12 C pz
286 8.207555 11 C px 314 -8.243989 12 C s
Vector 164 Occ=0.000000D+00 E= 5.134647D-01
MO Center= -1.5D-01, 1.3D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.864974 12 C s 256 -12.433564 10 C s
199 9.337628 8 C px 172 -9.089568 7 C pz
72 8.812275 3 C s 143 7.307711 6 C pz
346 6.115456 13 C pz 404 5.387236 15 C pz
372 -5.266390 14 C s 375 -5.047769 14 C pz
Vector 165 Occ=0.000000D+00 E= 5.187401D-01
MO Center= -1.3D+00, 2.6D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 14.097146 6 C px 314 13.643351 12 C s
104 8.935511 4 C pz 546 7.961498 20 O s
72 7.339311 3 C s 404 -6.003927 15 C pz
259 5.626613 10 C pz 170 -5.437939 7 C px
256 -4.992070 10 C s 165 -4.878997 7 C s
Vector 166 Occ=0.000000D+00 E= 5.340177D-01
MO Center= 3.5D-01, 1.7D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.531538 6 C s 141 4.950940 6 C px
404 -4.284547 15 C pz 546 3.873954 20 O s
315 3.821844 12 C px 426 -3.347990 16 C s
97 -3.274289 4 C s 14 -3.092417 1 O s
595 -3.011196 24 H s 518 -2.952796 19 O px
Vector 167 Occ=0.000000D+00 E= 5.342305D-01
MO Center= -4.7D-01, -1.6D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 7.568612 18 O s 39 7.433718 2 C s
546 -6.549500 20 O s 143 -5.802315 6 C pz
431 5.417885 16 C px 170 -5.381749 7 C px
343 5.321086 13 C s 103 4.982179 4 C py
14 -4.945711 1 O s 286 -4.654416 11 C px
Vector 168 Occ=0.000000D+00 E= 5.414448D-01
MO Center= -5.7D-02, 5.6D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
517 12.948723 19 O s 404 9.167483 15 C pz
170 8.772553 7 C px 343 -8.388947 13 C s
314 -6.956924 12 C s 375 -6.707503 14 C pz
488 6.734389 18 O s 546 6.503145 20 O s
257 5.611679 10 C px 402 -5.579349 15 C px
Vector 169 Occ=0.000000D+00 E= 5.479784D-01
MO Center= 2.3D-01, 1.0D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.382662 10 C s 314 -14.257498 12 C s
72 -10.944871 3 C s 546 -7.730973 20 O s
141 -7.396716 6 C px 315 6.776792 12 C px
373 6.229307 14 C px 402 -5.893936 15 C px
431 5.848590 16 C px 172 5.667953 7 C pz
Vector 170 Occ=0.000000D+00 E= 5.521430D-01
MO Center= -2.9D-01, -6.7D-01, -1.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.182381 8 C px 256 -14.916067 10 C s
314 12.216275 12 C s 101 10.750457 4 C s
43 -10.634656 2 C s 75 -10.232001 3 C pz
14 9.297756 1 O s 46 9.292644 2 C pz
201 -7.834545 8 C pz 257 7.847045 10 C px
Vector 171 Occ=0.000000D+00 E= 5.546394D-01
MO Center= 9.1D-01, 2.7D-01, 6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 14.207453 6 C px 170 -12.108823 7 C px
257 -10.717405 10 C px 431 9.596028 16 C px
44 -8.535406 2 C px 101 -8.020158 4 C s
143 7.520219 6 C pz 517 -6.934232 19 O s
256 6.375040 10 C s 104 6.290618 4 C pz
Vector 172 Occ=0.000000D+00 E= 5.681061D-01
MO Center= 8.2D-01, 1.8D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 18.464167 12 C s 199 17.840071 8 C px
256 -12.850549 10 C s 141 11.302504 6 C px
172 -10.596139 7 C pz 372 -9.912173 14 C s
170 -9.846434 7 C px 346 9.031998 13 C pz
72 8.691375 3 C s 343 -8.059205 13 C s
Vector 173 Occ=0.000000D+00 E= 5.794553D-01
MO Center= 2.2D+00, 4.7D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 14.846443 13 C s 257 -11.350737 10 C px
199 -10.556363 8 C px 285 -8.999321 11 C s
314 -8.569346 12 C s 310 7.955920 12 C s
372 6.705872 14 C s 344 6.506065 13 C px
346 -6.167315 13 C pz 339 -5.983761 13 C s
Vector 174 Occ=0.000000D+00 E= 5.889836D-01
MO Center= -9.9D-01, -8.1D-02, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -11.636099 4 C s 68 10.965591 3 C s
199 8.120541 8 C px 172 -7.471151 7 C pz
343 -7.495201 13 C s 136 7.310026 6 C s
72 -7.037148 3 C s 104 -6.540916 4 C pz
257 6.442938 10 C px 285 6.403676 11 C s
Vector 175 Occ=0.000000D+00 E= 5.925504D-01
MO Center= 1.8D+00, 1.3D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.215179 7 C pz 404 -8.062168 15 C pz
201 -7.899785 8 C pz 259 7.587588 10 C pz
281 -7.464539 11 C s 252 -6.755271 10 C s
375 6.426277 14 C pz 44 5.853381 2 C px
143 -5.846736 6 C pz 227 5.831823 9 O s
Vector 176 Occ=0.000000D+00 E= 5.995287D-01
MO Center= 2.6D+00, 4.3D-01, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.052205 6 C px 97 5.465787 4 C s
281 4.546277 11 C s 68 -4.320908 3 C s
172 -4.184459 7 C pz 143 3.955442 6 C pz
199 3.968822 8 C px 44 -3.866581 2 C px
343 -3.829935 13 C s 227 -3.684290 9 O s
Vector 177 Occ=0.000000D+00 E= 6.025255D-01
MO Center= 1.3D-01, -7.0D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.543840 12 C s 256 -6.022175 10 C s
201 -5.681339 8 C pz 339 5.158793 13 C s
259 5.093825 10 C pz 426 -5.083917 16 C s
375 4.812249 14 C pz 433 -4.630122 16 C pz
72 4.494440 3 C s 199 4.306715 8 C px
Vector 178 Occ=0.000000D+00 E= 6.069382D-01
MO Center= 9.0D-01, 2.0D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.668679 13 C s 285 -12.034659 11 C s
286 -11.936811 11 C px 256 -11.777380 10 C s
426 -9.449857 16 C s 317 -9.193319 12 C pz
315 -7.820459 12 C px 314 7.521040 12 C s
346 -7.356290 13 C pz 141 -7.281090 6 C px
Vector 179 Occ=0.000000D+00 E= 6.154196D-01
MO Center= -6.9D-01, -3.7D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 13.950363 16 C px 199 -11.729390 8 C px
198 -10.648865 8 C s 314 10.567953 12 C s
141 10.139242 6 C px 170 -9.865216 7 C px
343 9.797863 13 C s 257 -8.478384 10 C px
285 -7.945603 11 C s 286 -7.919865 11 C px
Vector 180 Occ=0.000000D+00 E= 6.212054D-01
MO Center= -2.2D-01, -3.1D-01, -4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.860736 8 C s 286 9.879985 11 C px
343 -9.904144 13 C s 314 -9.781508 12 C s
285 9.705981 11 C s 256 9.037053 10 C s
136 -8.105167 6 C s 317 7.151663 12 C pz
75 6.233817 3 C pz 198 6.015966 8 C s
Vector 181 Occ=0.000000D+00 E= 6.331501D-01
MO Center= 1.5D+00, 3.3D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.003962 10 C px 199 6.854374 8 C px
314 6.353731 12 C s 346 6.170407 13 C pz
165 5.965215 7 C s 488 5.946220 18 O s
343 -5.886300 13 C s 256 -5.120899 10 C s
339 -4.958642 13 C s 136 4.894492 6 C s
Vector 182 Occ=0.000000D+00 E= 6.378950D-01
MO Center= 7.2D-01, -1.8D-02, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.707724 6 C s 201 -5.220273 8 C pz
172 4.568296 7 C pz 97 -4.502679 4 C s
259 4.225098 10 C pz 141 -4.187727 6 C px
104 -3.739612 4 C pz 165 3.714610 7 C s
46 3.631309 2 C pz 517 -3.220826 19 O s
Vector 183 Occ=0.000000D+00 E= 6.423470D-01
MO Center= -7.5D-02, -8.0D-02, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.357787 12 C s 172 -8.933593 7 C pz
346 8.474276 13 C pz 141 7.922650 6 C px
194 -7.787549 8 C s 256 -7.645237 10 C s
343 -7.118884 13 C s 372 -6.882873 14 C s
199 6.219923 8 C px 257 6.004756 10 C px
Vector 184 Occ=0.000000D+00 E= 6.478381D-01
MO Center= 4.2D-01, -5.5D-02, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.141339 12 C s 141 9.728465 6 C px
172 -8.458697 7 C pz 72 8.029845 3 C s
256 -7.237850 10 C s 372 -5.816322 14 C s
143 5.732676 6 C pz 136 5.618968 6 C s
346 5.595303 13 C pz 104 4.551449 4 C pz
Vector 185 Occ=0.000000D+00 E= 6.570319D-01
MO Center= 2.5D+00, 4.7D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.836905 6 C px 314 5.579352 12 C s
431 5.078424 16 C px 170 -4.545351 7 C px
372 -4.069716 14 C s 201 -3.696959 8 C pz
317 3.621140 12 C pz 346 3.549760 13 C pz
402 -3.394900 15 C px 104 3.310706 4 C pz
Vector 186 Occ=0.000000D+00 E= 6.582757D-01
MO Center= 6.4D-01, 5.0D-02, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.742102 2 C s 281 6.283170 11 C s
170 5.973499 7 C px 256 -5.589756 10 C s
136 5.499922 6 C s 314 5.398516 12 C s
431 -5.329420 16 C px 397 4.517609 15 C s
310 -4.229180 12 C s 252 -3.895038 10 C s
Vector 187 Occ=0.000000D+00 E= 6.639727D-01
MO Center= 9.0D-01, 2.8D-01, 8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.227738 12 C s 199 20.097928 8 C px
343 -17.169674 13 C s 72 16.131683 3 C s
256 -15.260609 10 C s 346 15.081050 13 C pz
372 -13.355487 14 C s 141 13.000401 6 C px
257 12.304932 10 C px 317 11.714525 12 C pz
Vector 188 Occ=0.000000D+00 E= 6.685399D-01
MO Center= -1.4D+00, -3.7D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.126687 7 C px 281 -7.446335 11 C s
68 6.448058 3 C s 141 -5.465454 6 C px
199 -4.747020 8 C px 310 4.465599 12 C s
431 -4.429462 16 C px 564 4.089129 21 H s
39 -4.018510 2 C s 286 -3.620207 11 C px
Vector 189 Occ=0.000000D+00 E= 6.769479D-01
MO Center= -4.6D-01, -2.8D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.246429 6 C s 39 6.885392 2 C s
624 -5.687445 27 H s 517 5.057397 19 O s
143 -4.453875 6 C pz 460 -4.445235 17 O px
194 -4.318231 8 C s 426 3.989957 16 C s
14 -3.727747 1 O s 489 -3.620297 18 O px
Vector 190 Occ=0.000000D+00 E= 6.799980D-01
MO Center= -7.2D-01, 1.2D-01, 9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.489951 14 C s 343 4.178945 13 C s
431 4.195704 16 C px 136 4.011432 6 C s
402 -3.750273 15 C px 400 -3.346540 15 C pz
460 -3.298061 17 O px 488 -3.301678 18 O s
489 -3.165597 18 O px 257 -3.103481 10 C px
Vector 191 Occ=0.000000D+00 E= 6.874936D-01
MO Center= 1.7D+00, 4.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -12.578253 13 C s 285 12.000789 11 C s
368 -10.125084 14 C s 252 9.327148 10 C s
346 8.675870 13 C pz 315 8.292230 12 C px
141 7.010683 6 C px 317 7.034483 12 C pz
286 6.189204 11 C px 199 6.130520 8 C px
Vector 192 Occ=0.000000D+00 E= 6.936543D-01
MO Center= -9.5D-01, -1.0D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.718850 7 C px 402 7.164487 15 C px
368 -6.741732 14 C s 72 5.900774 3 C s
431 -5.744589 16 C px 140 -5.237019 6 C s
343 4.715783 13 C s 103 4.652887 4 C py
317 -4.656758 12 C pz 97 -4.442746 4 C s
Vector 193 Occ=0.000000D+00 E= 6.994533D-01
MO Center= -1.1D+00, -8.1D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.416556 4 C pz 310 -5.045913 12 C s
46 -4.526820 2 C pz 136 -4.285691 6 C s
194 4.217125 8 C s 72 4.171921 3 C s
281 4.034428 11 C s 402 3.455879 15 C px
460 3.291097 17 O px 141 3.262499 6 C px
Vector 194 Occ=0.000000D+00 E= 7.054880D-01
MO Center= 1.1D+00, 1.4D-01, -7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.882746 8 C px 314 8.441017 12 C s
72 7.341846 3 C s 256 -6.495564 10 C s
343 -5.972682 13 C s 141 5.219239 6 C px
194 4.941996 8 C s 201 -4.785810 8 C pz
489 4.734769 18 O px 460 4.389233 17 O px
Vector 195 Occ=0.000000D+00 E= 7.135461D-01
MO Center= 6.8D-01, 1.6D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.818556 13 C s 285 -6.898179 11 C s
346 -5.946699 13 C pz 199 -5.896512 8 C px
39 -4.991845 2 C s 317 -4.900853 12 C pz
170 4.826660 7 C px 136 4.676525 6 C s
315 -4.644744 12 C px 310 -4.585205 12 C s
Vector 196 Occ=0.000000D+00 E= 7.181656D-01
MO Center= 8.7D-01, 1.4D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 18.094662 12 C s 256 -14.392503 10 C s
72 9.534726 3 C s 199 8.270619 8 C px
259 7.727409 10 C pz 286 -7.617397 11 C px
101 5.345721 4 C s 43 -5.170867 2 C s
172 -5.031711 7 C pz 372 -4.874594 14 C s
Vector 197 Occ=0.000000D+00 E= 7.211945D-01
MO Center= 4.1D-01, 1.2D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.863898 12 C s 256 -16.780302 10 C s
72 13.987410 3 C s 286 -13.270817 11 C px
285 -11.000739 11 C s 343 10.340297 13 C s
317 -8.573706 12 C pz 194 -7.938573 8 C s
315 -7.434575 12 C px 259 6.910909 10 C pz
Vector 198 Occ=0.000000D+00 E= 7.285014D-01
MO Center= 1.3D+00, -3.3D-02, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.080743 12 C s 256 -19.156341 10 C s
286 -12.938044 11 C px 72 12.780445 3 C s
259 11.587843 10 C pz 310 -10.976814 12 C s
315 -9.765132 12 C px 285 -9.555135 11 C s
343 8.650634 13 C s 198 -7.869636 8 C s
Vector 199 Occ=0.000000D+00 E= 7.317206D-01
MO Center= 1.4D+00, 1.9D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 20.467373 12 C s 259 14.095909 10 C pz
256 -10.940455 10 C s 288 -10.638061 11 C pz
141 8.107011 6 C px 404 -8.045634 15 C pz
72 7.846476 3 C s 372 -7.444498 14 C s
199 7.080184 8 C px 252 -6.702182 10 C s
Vector 200 Occ=0.000000D+00 E= 7.392014D-01
MO Center= 1.1D+00, 4.2D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.394205 12 C px 141 -6.601779 6 C px
368 6.306668 14 C s 344 -5.656605 13 C px
426 5.376719 16 C s 339 -5.272836 13 C s
136 5.009400 6 C s 170 4.895967 7 C px
594 -4.286915 24 H s 165 -4.249548 7 C s
Vector 201 Occ=0.000000D+00 E= 7.412114D-01
MO Center= 8.8D-01, 1.6D-01, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 10.866258 12 C pz 286 10.570544 11 C px
39 9.117582 2 C s 256 8.983452 10 C s
285 7.698798 11 C s 170 -7.284018 7 C px
314 -6.897354 12 C s 44 -6.493621 2 C px
431 6.363852 16 C px 402 -6.256028 15 C px
Vector 202 Occ=0.000000D+00 E= 7.466789D-01
MO Center= 1.3D+00, 4.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 8.449060 12 C s 72 -7.655498 3 C s
314 -6.689790 12 C s 281 -5.911939 11 C s
317 -5.752854 12 C pz 141 -5.704654 6 C px
624 5.650687 27 H s 368 -5.201109 14 C s
75 -5.054551 3 C pz 104 -4.812110 4 C pz
Vector 203 Occ=0.000000D+00 E= 7.531030D-01
MO Center= -7.6D-01, -3.8D-01, 2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.535680 12 C s 199 8.183686 8 C px
141 7.402749 6 C px 317 6.864322 12 C pz
97 -6.824401 4 C s 372 -6.427407 14 C s
310 -5.950149 12 C s 343 -5.930036 13 C s
72 5.756839 3 C s 119 5.568642 5 H s
Vector 204 Occ=0.000000D+00 E= 7.573081D-01
MO Center= -1.3D-01, -5.1D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.477944 12 C s 199 15.553881 8 C px
256 -15.509463 10 C s 373 -8.127444 14 C px
344 8.051300 13 C px 43 -7.801493 2 C s
339 7.385208 13 C s 72 7.286122 3 C s
101 7.305135 4 C s 171 -7.262018 7 C py
Vector 205 Occ=0.000000D+00 E= 7.676906D-01
MO Center= 6.4D-01, 7.8D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.401045 13 C s 281 8.302433 11 C s
285 -8.343721 11 C s 426 8.080819 16 C s
257 -7.521735 10 C px 252 -7.075738 10 C s
317 -6.589407 12 C pz 372 5.965595 14 C s
339 -5.517294 13 C s 199 -5.417580 8 C px
Vector 206 Occ=0.000000D+00 E= 7.688179D-01
MO Center= -4.7D-01, 8.5D-02, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.931475 6 C s 75 8.368053 3 C pz
72 6.823286 3 C s 44 -6.420408 2 C px
346 6.406662 13 C pz 288 6.339394 11 C pz
68 -6.072738 3 C s 141 6.089049 6 C px
103 5.900445 4 C py 104 5.925421 4 C pz
Vector 207 Occ=0.000000D+00 E= 7.721847D-01
MO Center= -2.3D-01, -1.9D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.145747 12 C s 624 9.416484 27 H s
136 8.704156 6 C s 517 -8.030392 19 O s
256 -7.943766 10 C s 72 6.944578 3 C s
288 -6.443550 11 C pz 143 6.171606 6 C pz
194 -5.808028 8 C s 199 5.172145 8 C px
Vector 208 Occ=0.000000D+00 E= 7.761680D-01
MO Center= 9.5D-01, 1.4D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.204116 11 C s 257 -10.374012 10 C px
339 -8.766994 13 C s 343 8.761727 13 C s
346 -7.004184 13 C pz 285 -6.519629 11 C s
368 5.806936 14 C s 101 -4.828251 4 C s
199 -4.819656 8 C px 372 4.428394 14 C s
Vector 209 Occ=0.000000D+00 E= 7.770004D-01
MO Center= -4.9D-01, -1.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 -6.977329 16 C px 402 6.591233 15 C px
97 6.429234 4 C s 68 -5.974948 3 C s
194 5.211533 8 C s 170 5.046733 7 C px
256 -4.624484 10 C s 426 -4.054728 16 C s
199 3.701019 8 C px 72 3.625510 3 C s
Vector 210 Occ=0.000000D+00 E= 7.850188D-01
MO Center= -5.2D-01, -2.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.089154 12 C s 199 11.014461 8 C px
141 9.227725 6 C px 256 -8.671563 10 C s
68 -8.300843 3 C s 310 -8.125434 12 C s
72 7.266419 3 C s 372 -6.875171 14 C s
343 -6.818617 13 C s 73 6.740018 3 C px
Vector 211 Occ=0.000000D+00 E= 7.882980D-01
MO Center= 7.8D-02, -3.1D-01, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.652495 8 C px 431 -12.667242 16 C px
368 -11.286354 14 C s 256 -10.156696 10 C s
170 10.058394 7 C px 101 9.413365 4 C s
68 -9.125815 3 C s 73 9.149850 3 C px
402 8.272730 15 C px 39 7.576860 2 C s
Vector 212 Occ=0.000000D+00 E= 7.908815D-01
MO Center= 8.7D-01, -4.1D-02, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.129755 14 C s 39 6.555641 2 C s
343 -6.061936 13 C s 288 5.811760 11 C pz
346 5.236682 13 C pz 252 5.205974 10 C s
285 4.971849 11 C s 72 -4.817776 3 C s
68 -4.525713 3 C s 199 4.347217 8 C px
Vector 213 Occ=0.000000D+00 E= 7.919032D-01
MO Center= -5.4D-01, -2.7D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.648197 3 C s 426 8.477110 16 C s
75 -6.786724 3 C pz 74 -6.640118 3 C py
72 -5.957510 3 C s 339 5.977298 13 C s
104 -5.591234 4 C pz 44 5.136960 2 C px
97 -5.004140 4 C s 314 -4.974363 12 C s
Vector 214 Occ=0.000000D+00 E= 8.059405D-01
MO Center= -2.2D-01, -2.3D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.766744 4 C s 72 5.968045 3 C s
402 4.384361 15 C px 256 -4.243869 10 C s
431 -3.990213 16 C px 258 3.769409 10 C py
344 3.712891 13 C px 73 -3.657279 3 C px
136 3.499090 6 C s 171 3.285629 7 C py
Vector 215 Occ=0.000000D+00 E= 8.086621D-01
MO Center= 1.2D+00, 2.7D-01, -6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.897389 16 C s 431 3.487454 16 C px
281 3.341331 11 C s 252 3.112161 10 C s
310 -3.060202 12 C s 314 3.019280 12 C s
68 2.941375 3 C s 171 -2.908239 7 C py
170 -2.881828 7 C px 624 2.784169 27 H s
Vector 216 Occ=0.000000D+00 E= 8.140940D-01
MO Center= -8.8D-02, -9.2D-02, 2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 9.327351 13 C s 252 8.573864 10 C s
256 7.461871 10 C s 314 -6.952277 12 C s
285 6.845343 11 C s 75 6.344586 3 C pz
136 -6.332251 6 C s 343 -6.163636 13 C s
286 5.780080 11 C px 259 -5.594325 10 C pz
Vector 217 Occ=0.000000D+00 E= 8.219036D-01
MO Center= -6.3D-01, -2.7D-01, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.907162 4 C s 314 -9.780757 12 C s
256 9.314399 10 C s 426 8.704079 16 C s
339 8.215830 13 C s 285 6.006074 11 C s
624 -5.983671 27 H s 165 -5.788497 7 C s
286 5.814931 11 C px 194 5.266577 8 C s
Vector 218 Occ=0.000000D+00 E= 8.235755D-01
MO Center= 2.6D-01, 5.2D-03, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.201018 10 C s 402 9.665467 15 C px
201 8.985212 8 C pz 431 -8.871499 16 C px
141 -8.366111 6 C px 104 -7.294661 4 C pz
169 6.663696 7 C s 404 6.652688 15 C pz
199 6.419678 8 C px 72 -6.221043 3 C s
Vector 219 Occ=0.000000D+00 E= 8.319192D-01
MO Center= 6.3D-01, 9.5D-02, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.422117 12 C s 256 -9.732233 10 C s
252 9.268946 10 C s 72 8.875214 3 C s
426 6.298376 16 C s 68 -5.277690 3 C s
141 5.215418 6 C px 403 4.648098 15 C py
373 -4.620106 14 C px 286 -4.573382 11 C px
Vector 220 Occ=0.000000D+00 E= 8.401346D-01
MO Center= 8.6D-01, -7.4D-02, -5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.606153 8 C s 426 6.610598 16 C s
314 6.532677 12 C s 141 6.066028 6 C px
68 -5.394646 3 C s 431 5.276141 16 C px
310 -4.861676 12 C s 170 -4.564209 7 C px
402 -4.208788 15 C px 72 3.939968 3 C s
Vector 221 Occ=0.000000D+00 E= 8.542859D-01
MO Center= 6.7D-02, 1.2D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.184153 8 C s 426 10.361887 16 C s
252 7.347351 10 C s 227 -6.233487 9 O s
141 5.887122 6 C px 104 5.671065 4 C pz
397 -5.651565 15 C s 72 5.253356 3 C s
317 5.155866 12 C pz 165 -5.115667 7 C s
Vector 222 Occ=0.000000D+00 E= 8.588394D-01
MO Center= -3.3D-02, 1.5D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.150233 12 C s 397 -7.784403 15 C s
72 5.706586 3 C s 368 5.711470 14 C s
256 -5.318711 10 C s 343 5.124032 13 C s
286 -4.983622 11 C px 198 -4.833199 8 C s
624 -4.698791 27 H s 259 4.601031 10 C pz
Vector 223 Occ=0.000000D+00 E= 8.667329D-01
MO Center= 2.7D-01, -2.2D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.416099 10 C s 314 -11.304189 12 C s
72 -8.287782 3 C s 315 6.871487 12 C px
170 -6.679622 7 C px 281 5.801167 11 C s
194 5.607143 8 C s 339 5.630465 13 C s
199 -5.064731 8 C px 426 -4.772601 16 C s
Vector 224 Occ=0.000000D+00 E= 8.692473D-01
MO Center= 5.7D-01, 2.5D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.889392 8 C s 227 -5.228476 9 O s
252 5.187828 10 C s 282 4.309921 11 C px
314 -4.001100 12 C s 310 -3.949636 12 C s
397 -3.444157 15 C s 72 -3.341449 3 C s
286 3.311130 11 C px 190 -3.243092 8 C s
Vector 225 Occ=0.000000D+00 E= 8.766147D-01
MO Center= 2.4D-01, 2.3D-01, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 8.024807 16 C s 68 -4.376545 3 C s
310 -3.922637 12 C s 199 3.602184 8 C px
72 3.579181 3 C s 165 -3.485468 7 C s
369 3.174300 14 C px 431 -3.164647 16 C px
168 -3.058377 7 C pz 170 2.993313 7 C px
Vector 226 Occ=0.000000D+00 E= 8.842254D-01
MO Center= 1.5D+00, 1.7D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.582781 10 C s 397 -11.611828 15 C s
368 10.653500 14 C s 39 8.849206 2 C s
285 7.877951 11 C s 343 -7.168231 13 C s
227 -6.830105 9 O s 317 6.526691 12 C pz
199 5.740087 8 C px 346 5.723634 13 C pz
Vector 227 Occ=0.000000D+00 E= 8.888256D-01
MO Center= 7.9D-01, 1.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
624 -10.881977 27 H s 281 9.996544 11 C s
368 -9.510858 14 C s 517 8.558639 19 O s
339 8.422009 13 C s 310 -6.858775 12 C s
39 6.425242 2 C s 194 -5.757688 8 C s
97 -4.800653 4 C s 317 -4.818740 12 C pz
Vector 228 Occ=0.000000D+00 E= 9.000690D-01
MO Center= -7.1D-01, -4.0D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.581739 7 C s 39 10.778225 2 C s
136 -7.963459 6 C s 68 -6.845434 3 C s
75 -6.042573 3 C pz 72 -5.983511 3 C s
69 -5.796777 3 C px 368 -5.432501 14 C s
199 -5.169125 8 C px 172 5.109495 7 C pz
Vector 229 Occ=0.000000D+00 E= 9.010918D-01
MO Center= 2.3D-01, 2.7D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.473129 6 C s 165 -9.268515 7 C s
252 -6.431317 10 C s 281 6.222890 11 C s
199 5.416425 8 C px 194 4.162602 8 C s
517 -4.019953 19 O s 137 3.989346 6 C px
397 3.656000 15 C s 101 3.326225 4 C s
Vector 230 Occ=0.000000D+00 E= 9.151292D-01
MO Center= 2.8D-01, 1.4D-02, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.596754 2 C s 624 10.865782 27 H s
517 -9.281935 19 O s 68 -7.068958 3 C s
281 5.881143 11 C s 314 5.855955 12 C s
170 -5.734347 7 C px 427 -4.674755 16 C px
141 4.444074 6 C px 168 -4.410451 7 C pz
Vector 231 Occ=0.000000D+00 E= 9.189137D-01
MO Center= -2.4D-01, -3.0D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -6.711810 13 C s 199 6.274355 8 C px
39 6.214762 2 C s 170 -5.702475 7 C px
194 -5.690317 8 C s 166 5.575419 7 C px
285 5.556007 11 C s 281 5.203855 11 C s
317 5.060848 12 C pz 137 5.013880 6 C px
Vector 232 Occ=0.000000D+00 E= 9.267053D-01
MO Center= 8.1D-01, 3.1D-01, 9.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.647707 10 C s 165 -5.151566 7 C s
97 -4.757409 4 C s 255 -4.747360 10 C pz
256 -4.548380 10 C s 286 -4.526953 11 C px
369 -4.531015 14 C px 227 -4.422790 9 O s
285 -4.388180 11 C s 343 4.262212 13 C s
Vector 233 Occ=0.000000D+00 E= 9.330743D-01
MO Center= -1.7D-02, -2.9D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.024598 7 C s 194 -13.228444 8 C s
136 -10.289296 6 C s 39 6.865486 2 C s
397 -5.025681 15 C s 252 4.844203 10 C s
72 4.099892 3 C s 314 3.720190 12 C s
97 3.449178 4 C s 426 -3.364962 16 C s
Vector 234 Occ=0.000000D+00 E= 9.386105D-01
MO Center= -3.9D-01, -3.2D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.470758 3 C s 227 -8.797028 9 O s
165 -8.623281 7 C s 136 8.393941 6 C s
426 6.768300 16 C s 194 6.688668 8 C s
97 -6.233650 4 C s 252 5.310431 10 C s
40 4.934319 2 C px 39 -4.675887 2 C s
Vector 235 Occ=0.000000D+00 E= 9.487283D-01
MO Center= -9.7D-01, -2.3D-01, -4.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.522653 2 C s 426 4.462139 16 C s
172 4.312337 7 C pz 201 -3.781039 8 C pz
194 -3.555820 8 C s 68 -3.494909 3 C s
252 -3.338561 10 C s 143 -3.189952 6 C pz
75 -2.539162 3 C pz 375 2.540266 14 C pz
Vector 236 Occ=0.000000D+00 E= 9.557626D-01
MO Center= -1.2D+00, -2.8D-01, -1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.023112 8 C s 136 9.477020 6 C s
165 -6.958567 7 C s 39 -5.951156 2 C s
228 5.464372 9 O px 343 -4.996877 13 C s
68 3.579065 3 C s 317 3.566918 12 C pz
285 3.425987 11 C s 141 2.953520 6 C px
Vector 237 Occ=0.000000D+00 E= 9.631374D-01
MO Center= 6.9D-01, -1.6D-01, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.255931 13 C s 199 -10.890559 8 C px
228 -10.162331 9 O px 257 -9.038005 10 C px
285 -8.275592 11 C s 317 -8.176890 12 C pz
165 -8.081820 7 C s 346 -8.121838 13 C pz
404 -7.607358 15 C pz 310 7.067414 12 C s
Vector 238 Occ=0.000000D+00 E= 9.658992D-01
MO Center= -1.6D-01, -2.8D-01, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.641933 4 C s 40 7.140912 2 C px
39 -6.414231 2 C s 252 6.438950 10 C s
314 5.277803 12 C s 72 5.063902 3 C s
69 4.850006 3 C px 68 4.813744 3 C s
256 -4.564542 10 C s 197 4.261435 8 C pz
Vector 239 Occ=0.000000D+00 E= 9.794029D-01
MO Center= -4.0D-01, 1.1D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.086511 4 C s 314 7.871225 12 C s
72 5.765754 3 C s 256 -5.135314 10 C s
199 3.869919 8 C px 259 3.690734 10 C pz
201 -3.538408 8 C pz 546 -3.012568 20 O s
429 2.893702 16 C pz 166 2.847568 7 C px
Vector 240 Occ=0.000000D+00 E= 9.871569D-01
MO Center= 7.3D-02, -3.4D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.838355 8 C px 194 8.721997 8 C s
228 8.679612 9 O px 197 -8.126978 8 C pz
256 -7.689680 10 C s 101 7.232817 4 C s
165 7.266264 7 C s 257 7.164674 10 C px
227 -6.949836 9 O s 259 6.801580 10 C pz
Vector 241 Occ=0.000000D+00 E= 9.971221D-01
MO Center= 5.2D-01, 3.4D-02, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.466400 10 C s 255 -5.232148 10 C pz
397 4.950181 15 C s 227 -4.880223 9 O s
257 -4.292226 10 C px 343 3.827762 13 C s
228 -3.778694 9 O px 197 3.632475 8 C pz
136 -3.500515 6 C s 281 -3.512758 11 C s
Vector 242 Occ=0.000000D+00 E= 1.009355D+00
MO Center= 1.8D+00, 2.3D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 7.112499 8 C pz 343 6.118091 13 C s
228 -6.025516 9 O px 194 -5.880461 8 C s
397 -5.781411 15 C s 168 5.659500 7 C pz
227 5.508530 9 O s 199 -5.479473 8 C px
317 -5.484775 12 C pz 402 5.369859 15 C px
Vector 243 Occ=0.000000D+00 E= 1.026608D+00
MO Center= -6.6D-01, -6.6D-02, 9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 9.510701 7 C px 517 9.204879 19 O s
194 7.547312 8 C s 314 -7.181038 12 C s
624 -6.090005 27 H s 429 6.025052 16 C pz
139 -5.978215 6 C pz 195 -5.867120 8 C px
371 -5.597067 14 C pz 39 -5.423579 2 C s
Vector 244 Occ=0.000000D+00 E= 1.031648D+00
MO Center= -2.8D-01, -9.2D-03, 8.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.311450 4 C s 397 8.953834 15 C s
255 -7.903549 10 C pz 136 -5.700063 6 C s
199 4.863648 8 C px 227 -4.710617 9 O s
371 4.674243 14 C pz 431 -4.649633 16 C px
194 4.436340 8 C s 400 -4.029620 15 C pz
Vector 245 Occ=0.000000D+00 E= 1.047583D+00
MO Center= -3.8D-03, -1.6D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.326889 4 C s 281 -6.973210 11 C s
310 6.962678 12 C s 368 6.639967 14 C s
253 6.501907 10 C px 398 -5.588111 15 C px
429 5.465203 16 C pz 40 5.339892 2 C px
227 5.055502 9 O s 194 -4.526433 8 C s
Vector 246 Occ=0.000000D+00 E= 1.050570D+00
MO Center= 3.3D-01, -7.9D-03, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 12.563352 7 C s 371 -7.504357 14 C pz
339 -7.384241 13 C s 136 -6.485563 6 C s
488 6.197834 18 O s 227 -6.028335 9 O s
368 5.027686 14 C s 340 4.795130 13 C px
310 4.547438 12 C s 197 -4.432325 8 C pz
Vector 247 Occ=0.000000D+00 E= 1.065897D+00
MO Center= -6.0D-01, -1.7D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.652328 11 C s 368 -4.561913 14 C s
97 -4.161255 4 C s 39 3.961391 2 C s
166 -3.966078 7 C px 398 3.740406 15 C px
429 -3.504723 16 C pz 137 -3.417657 6 C px
141 3.355458 6 C px 253 -3.240565 10 C px
Vector 248 Occ=0.000000D+00 E= 1.070493D+00
MO Center= -5.9D-01, -5.2D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.998071 8 C s 314 -11.181031 12 C s
165 -9.674999 7 C s 256 7.886458 10 C s
368 -6.846985 14 C s 199 -6.425179 8 C px
371 6.105581 14 C pz 398 6.090590 15 C px
42 -6.045358 2 C pz 397 5.978779 15 C s
Vector 249 Occ=0.000000D+00 E= 1.085591D+00
MO Center= -6.6D-01, -7.3D-02, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.546878 6 C s 256 -8.174294 10 C s
165 -7.183252 7 C s 227 6.275922 9 O s
314 5.920520 12 C s 286 -5.807320 11 C px
166 5.714996 7 C px 368 5.509786 14 C s
398 -5.530107 15 C px 285 -5.390293 11 C s
Vector 250 Occ=0.000000D+00 E= 1.089490D+00
MO Center= 1.3D+00, 1.7D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -9.865412 13 C s 199 9.761020 8 C px
397 -7.684320 15 C s 255 7.237394 10 C pz
346 6.778280 13 C pz 314 6.250690 12 C s
257 6.183452 10 C px 201 -5.898386 8 C pz
72 5.536187 3 C s 285 5.521076 11 C s
Vector 251 Occ=0.000000D+00 E= 1.103490D+00
MO Center= 4.7D-01, 2.1D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 9.212181 10 C s 314 -8.702354 12 C s
166 -6.080504 7 C px 136 -5.875360 6 C s
429 -5.170018 16 C pz 426 5.101699 16 C s
199 -4.837835 8 C px 72 -4.685242 3 C s
286 4.613790 11 C px 259 -4.434854 10 C pz
Vector 252 Occ=0.000000D+00 E= 1.110183D+00
MO Center= -1.2D-01, 3.5D-02, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.724334 7 C s 429 11.513088 16 C pz
397 11.444554 15 C s 194 -10.012895 8 C s
339 -8.615750 13 C s 170 8.234740 7 C px
459 -8.209545 17 O s 141 -7.641776 6 C px
252 -7.531675 10 C s 310 7.075892 12 C s
Vector 253 Occ=0.000000D+00 E= 1.120691D+00
MO Center= -1.3D-01, -1.4D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.157906 2 C s 194 -7.470057 8 C s
314 6.879143 12 C s 256 -5.642084 10 C s
40 4.683431 2 C px 172 -4.328897 7 C pz
368 -4.223446 14 C s 97 4.168244 4 C s
400 4.114023 15 C pz 197 3.949104 8 C pz
Vector 254 Occ=0.000000D+00 E= 1.127840D+00
MO Center= 1.4D+00, 1.4D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.742090 6 C s 397 -3.811446 15 C s
166 3.774179 7 C px 252 3.389266 10 C s
168 -3.312171 7 C pz 39 -3.226770 2 C s
195 -3.213847 8 C px 14 -3.165917 1 O s
368 3.059338 14 C s 398 -2.970588 15 C px
Vector 255 Occ=0.000000D+00 E= 1.134172D+00
MO Center= 1.6D+00, 8.2D-02, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.887688 15 C s 165 7.619979 7 C s
281 -7.287240 11 C s 197 -6.922227 8 C pz
255 -5.474776 10 C pz 310 5.383929 12 C s
339 -4.990820 13 C s 168 -4.410489 7 C pz
253 4.391816 10 C px 488 -4.223613 18 O s
Vector 256 Occ=0.000000D+00 E= 1.140246D+00
MO Center= 1.5D+00, 2.7D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 10.203096 13 C s 368 -8.765799 14 C s
281 8.369557 11 C s 310 -8.220199 12 C s
252 -6.058370 10 C s 398 5.805623 15 C px
371 5.473752 14 C pz 194 5.403168 8 C s
40 -5.266058 2 C px 340 -4.677212 13 C px
Vector 257 Occ=0.000000D+00 E= 1.144135D+00
MO Center= -1.4D+00, -2.7D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.024241 4 C s 68 -9.818348 3 C s
397 7.208552 15 C s 39 6.089018 2 C s
194 -5.801873 8 C s 427 -5.270209 16 C px
398 -5.170227 15 C px 426 -4.577512 16 C s
314 4.435756 12 C s 42 4.028256 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.149048D+00
MO Center= 1.1D+00, -1.7D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -15.096862 14 C s 339 13.783958 13 C s
397 12.138340 15 C s 310 -11.919588 12 C s
281 11.084372 11 C s 197 -8.565306 8 C pz
252 -8.046503 10 C s 40 -7.793993 2 C px
371 7.624118 14 C pz 398 6.962465 15 C px
Vector 259 Occ=0.000000D+00 E= 1.163387D+00
MO Center= -5.4D-01, -1.2D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.170126 4 C s 168 -11.274865 7 C pz
137 8.022514 6 C px 194 -7.874581 8 C s
197 -7.529641 8 C pz 397 6.873121 15 C s
400 6.683661 15 C pz 68 -6.056240 3 C s
40 -5.985482 2 C px 427 -5.717574 16 C px
Vector 260 Occ=0.000000D+00 E= 1.176095D+00
MO Center= 7.2D-01, 2.9D-01, 8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.865365 12 C s 256 -7.940532 10 C s
165 6.023948 7 C s 72 5.877698 3 C s
339 -5.379808 13 C s 172 -5.264733 7 C pz
259 5.135491 10 C pz 286 -5.101513 11 C px
397 4.375199 15 C s 141 4.198313 6 C px
Vector 261 Occ=0.000000D+00 E= 1.180087D+00
MO Center= 3.3D-01, -1.1D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.231655 7 C pz 427 6.410260 16 C px
14 5.349549 1 O s 397 -4.826771 15 C s
72 4.795377 3 C s 170 4.583891 7 C px
368 4.535393 14 C s 97 -3.820006 4 C s
488 -3.611505 18 O s 137 -3.539931 6 C px
Vector 262 Occ=0.000000D+00 E= 1.182725D+00
MO Center= 6.2D-01, 1.1D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.683138 4 C s 368 -11.026041 14 C s
281 8.303862 11 C s 398 8.263600 15 C px
68 -7.712786 3 C s 39 7.245365 2 C s
136 -6.886364 6 C s 194 -6.843724 8 C s
339 5.913524 13 C s 165 5.657087 7 C s
Vector 263 Occ=0.000000D+00 E= 1.201971D+00
MO Center= -6.8D-01, -1.8D-01, -2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.282703 10 C s 400 8.385639 15 C pz
166 -6.800586 7 C px 194 6.825373 8 C s
165 -6.748818 7 C s 427 -5.897461 16 C px
426 5.864559 16 C s 136 -5.688165 6 C s
429 -5.008006 16 C pz 255 4.110674 10 C pz
Vector 264 Occ=0.000000D+00 E= 1.207209D+00
MO Center= -1.2D+00, -8.2D-01, -1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.783148 14 C s 39 9.611539 2 C s
314 8.588531 12 C s 426 -8.569869 16 C s
398 -7.134425 15 C px 256 -6.861728 10 C s
194 -5.893400 8 C s 281 -5.807432 11 C s
339 -5.679571 13 C s 310 5.297594 12 C s
Vector 265 Occ=0.000000D+00 E= 1.218720D+00
MO Center= -3.2D-01, 9.5D-02, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.257269 4 C s 194 -15.343243 8 C s
39 12.199849 2 C s 252 -12.001536 10 C s
68 -11.588395 3 C s 165 10.321737 7 C s
400 -7.889529 15 C pz 281 6.803169 11 C s
168 -6.413171 7 C pz 42 6.363253 2 C pz
Vector 266 Occ=0.000000D+00 E= 1.223101D+00
MO Center= 5.0D-01, 2.2D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.961931 10 C s 400 11.995390 15 C pz
369 8.540983 14 C px 397 7.504615 15 C s
310 7.439877 12 C s 339 -7.259944 13 C s
427 -6.412594 16 C px 281 -5.868905 11 C s
39 5.773973 2 C s 255 4.815760 10 C pz
Vector 267 Occ=0.000000D+00 E= 1.232516D+00
MO Center= 1.1D+00, -7.7D-02, -9.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.711271 7 C s 194 -7.346927 8 C s
397 6.908858 15 C s 339 -6.503815 13 C s
199 6.125787 8 C px 14 5.860980 1 O s
197 -5.866638 8 C pz 252 -5.263411 10 C s
168 -4.889978 7 C pz 310 4.443285 12 C s
Vector 268 Occ=0.000000D+00 E= 1.236738D+00
MO Center= 3.4D-01, 2.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 20.346502 14 C s 339 -13.929113 13 C s
252 13.090158 10 C s 281 -12.658620 11 C s
310 12.125150 12 C s 194 11.491334 8 C s
398 -9.376299 15 C px 97 -9.204308 4 C s
136 8.788185 6 C s 397 -7.891199 15 C s
Vector 269 Occ=0.000000D+00 E= 1.245258D+00
MO Center= -1.1D+00, -8.9D-02, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.446410 10 C s 281 -13.459697 11 C s
397 -13.233756 15 C s 310 13.127423 12 C s
339 -13.008307 13 C s 284 -7.278548 11 C pz
97 7.229558 4 C s 426 6.760312 16 C s
311 -5.730971 12 C px 194 -5.135413 8 C s
Vector 270 Occ=0.000000D+00 E= 1.245966D+00
MO Center= 1.3D+00, 1.2D-01, 8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 16.831687 14 C s 397 -15.686802 15 C s
194 13.360407 8 C s 339 -13.135403 13 C s
281 -11.269322 11 C s 310 10.006345 12 C s
252 7.868658 10 C s 40 -5.776566 2 C px
39 -5.601342 2 C s 340 4.900949 13 C px
Vector 271 Occ=0.000000D+00 E= 1.252505D+00
MO Center= 6.9D-01, 3.0D-01, 6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.355877 15 C s 368 -9.935885 14 C s
68 7.688510 3 C s 281 7.674521 11 C s
339 7.365899 13 C s 97 -7.217278 4 C s
194 -7.235519 8 C s 252 -6.485026 10 C s
136 6.330814 6 C s 165 -5.771519 7 C s
Vector 272 Occ=0.000000D+00 E= 1.255926D+00
MO Center= -3.4D-01, 1.2D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.307770 7 C s 427 7.170808 16 C px
400 -4.760281 15 C pz 39 -4.326991 2 C s
168 4.075861 7 C pz 546 -3.715129 20 O s
459 3.592275 17 O s 310 -3.478246 12 C s
252 -3.398896 10 C s 166 3.250886 7 C px
Vector 273 Occ=0.000000D+00 E= 1.260373D+00
MO Center= 1.2D-01, 4.8D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.671738 8 C s 252 10.729966 10 C s
368 -10.673685 14 C s 165 -9.460876 7 C s
281 -8.764608 11 C s 400 8.768491 15 C pz
97 -8.067028 4 C s 136 5.684448 6 C s
369 4.326388 14 C px 172 -4.134691 7 C pz
Vector 274 Occ=0.000000D+00 E= 1.263360D+00
MO Center= -8.4D-02, 2.4D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 17.758297 15 C s 310 -16.034721 12 C s
252 -13.697799 10 C s 136 12.829034 6 C s
339 12.138366 13 C s 281 10.028358 11 C s
97 -8.901211 4 C s 368 -8.893766 14 C s
68 7.434909 3 C s 284 6.999438 11 C pz
Vector 275 Occ=0.000000D+00 E= 1.269583D+00
MO Center= -2.1D+00, -7.9D-02, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.225526 8 C s 165 -6.470034 7 C s
97 -6.385971 4 C s 199 5.543028 8 C px
68 5.170769 3 C s 143 -5.165831 6 C pz
517 4.968126 19 O s 546 -3.967799 20 O s
101 3.852187 4 C s 257 3.513064 10 C px
Vector 276 Occ=0.000000D+00 E= 1.275677D+00
MO Center= -1.1D+00, -2.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.067944 7 C s 39 9.557149 2 C s
397 8.847026 15 C s 194 -7.763742 8 C s
314 7.512716 12 C s 199 7.344080 8 C px
141 7.280035 6 C px 368 -7.228834 14 C s
72 6.237551 3 C s 68 -5.438287 3 C s
Vector 277 Occ=0.000000D+00 E= 1.279430D+00
MO Center= -1.3D-01, -4.4D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -12.258575 11 C s 252 11.376471 10 C s
426 -9.418585 16 C s 253 8.219977 10 C px
398 -7.687330 15 C px 39 7.269579 2 C s
368 6.079081 14 C s 137 5.988793 6 C px
165 -5.386439 7 C s 166 5.144921 7 C px
Vector 278 Occ=0.000000D+00 E= 1.289501D+00
MO Center= -1.7D-01, 1.6D-01, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -12.533396 11 C s 252 11.962591 10 C s
426 11.436782 16 C s 310 10.874288 12 C s
397 -10.103198 15 C s 339 -6.518599 13 C s
368 6.498492 14 C s 284 -6.408392 11 C pz
429 -4.994395 16 C pz 166 -4.891044 7 C px
Vector 279 Occ=0.000000D+00 E= 1.295718D+00
MO Center= -4.9D-01, -3.8D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.645915 7 C s 194 -7.140085 8 C s
426 -6.931703 16 C s 368 5.554600 14 C s
398 -5.301032 15 C px 339 5.162659 13 C s
397 5.062218 15 C s 310 -3.967127 12 C s
136 -3.856812 6 C s 137 -3.828359 6 C px
Vector 280 Occ=0.000000D+00 E= 1.303750D+00
MO Center= -7.4D-01, -1.8D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 8.611455 16 C px 194 8.401733 8 C s
168 7.920576 7 C pz 197 7.287781 8 C pz
398 6.956099 15 C px 252 -6.701856 10 C s
426 6.355685 16 C s 97 6.069555 4 C s
400 -5.742075 15 C pz 397 -5.672813 15 C s
Vector 281 Occ=0.000000D+00 E= 1.307691D+00
MO Center= -5.2D-01, 6.2D-02, 6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 15.974654 15 C s 97 12.818641 4 C s
136 -10.389569 6 C s 281 9.274524 11 C s
368 -7.704106 14 C s 252 -6.932532 10 C s
166 -6.794074 7 C px 310 -6.561576 12 C s
68 -6.497286 3 C s 199 -5.869647 8 C px
Vector 282 Occ=0.000000D+00 E= 1.314327D+00
MO Center= -7.0D-01, 1.8D-01, 3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.493494 7 C s 426 -14.778688 16 C s
397 11.359939 15 C s 310 -9.474715 12 C s
97 8.175300 4 C s 136 -7.934219 6 C s
398 -6.264115 15 C px 429 5.687773 16 C pz
141 4.082387 6 C px 104 4.049758 4 C pz
Vector 283 Occ=0.000000D+00 E= 1.316947D+00
MO Center= 6.3D-01, 2.6D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 19.102189 16 C s 310 -15.434594 12 C s
397 11.239032 15 C s 252 -9.375549 10 C s
165 -8.842716 7 C s 339 7.299835 13 C s
398 6.093353 15 C px 400 -5.148305 15 C pz
315 4.819138 12 C px 166 -4.631048 7 C px
Vector 284 Occ=0.000000D+00 E= 1.322888D+00
MO Center= 5.6D-01, 5.2D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.690211 7 C s 339 -13.501996 13 C s
252 10.354108 10 C s 397 9.014139 15 C s
136 8.394635 6 C s 426 -8.284554 16 C s
97 -7.744909 4 C s 166 7.539453 7 C px
369 7.083847 14 C px 197 -6.793557 8 C pz
Vector 285 Occ=0.000000D+00 E= 1.333294D+00
MO Center= -2.0D-01, 2.7D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.949642 10 C s 339 -18.861353 13 C s
310 14.689686 12 C s 397 -14.546072 15 C s
400 13.409977 15 C pz 165 -10.166010 7 C s
255 8.937733 10 C pz 194 -8.317260 8 C s
97 7.195425 4 C s 369 6.846638 14 C px
Vector 286 Occ=0.000000D+00 E= 1.335777D+00
MO Center= -1.5D+00, -1.2D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.937574 3 C s 426 -9.937536 16 C s
397 8.813289 15 C s 137 -8.052843 6 C px
97 -7.641202 4 C s 165 6.560134 7 C s
69 6.338015 3 C px 168 5.953087 7 C pz
398 -5.187715 15 C px 314 -4.813894 12 C s
Vector 287 Occ=0.000000D+00 E= 1.340704D+00
MO Center= -6.6D-01, -2.6D-01, -6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.140046 11 C s 368 -9.162553 14 C s
310 -8.190872 12 C s 141 5.703222 6 C px
400 5.553924 15 C pz 10 5.341203 1 O s
72 5.319295 3 C s 398 4.912619 15 C px
314 4.844177 12 C s 194 -4.635466 8 C s
Vector 288 Occ=0.000000D+00 E= 1.343277D+00
MO Center= 1.5D-01, 1.5D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -7.624320 12 C s 252 7.529353 10 C s
314 6.674784 12 C s 97 6.204087 4 C s
368 6.127807 14 C s 397 -5.344357 15 C s
194 -5.242866 8 C s 168 -5.138474 7 C pz
68 -4.875599 3 C s 256 -4.855022 10 C s
Vector 289 Occ=0.000000D+00 E= 1.345434D+00
MO Center= -5.9D-02, -1.1D-02, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.818810 2 C s 368 -13.630194 14 C s
194 -11.421029 8 C s 281 9.839689 11 C s
310 -8.792689 12 C s 398 8.113619 15 C px
199 7.424199 8 C px 369 6.952799 14 C px
397 6.635078 15 C s 97 -5.991618 4 C s
Vector 290 Occ=0.000000D+00 E= 1.351802D+00
MO Center= -8.2D-01, -1.9D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.288146 6 C s 97 -13.044541 4 C s
68 12.885202 3 C s 339 -8.774847 13 C s
165 -8.635392 7 C s 281 -7.428087 11 C s
252 7.119497 10 C s 314 6.889605 12 C s
39 -6.491971 2 C s 256 -5.666990 10 C s
Vector 291 Occ=0.000000D+00 E= 1.363438D+00
MO Center= 1.7D+00, 1.5D-01, -3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 10.718620 16 C s 165 -7.477253 7 C s
136 6.756145 6 C s 97 -6.083224 4 C s
194 -5.216156 8 C s 68 5.166301 3 C s
397 -3.285920 15 C s 168 -3.003439 7 C pz
256 -2.805249 10 C s 104 -2.687459 4 C pz
Vector 292 Occ=0.000000D+00 E= 1.371361D+00
MO Center= 3.7D-01, -5.0D-02, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 13.812612 12 C s 136 8.484387 6 C s
39 -6.900212 2 C s 314 -6.365773 12 C s
199 -6.170787 8 C px 256 6.027465 10 C s
397 -5.926689 15 C s 194 -5.736370 8 C s
97 -5.397946 4 C s 101 -5.150297 4 C s
Vector 293 Occ=0.000000D+00 E= 1.375001D+00
MO Center= 1.0D+00, 1.0D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.743255 6 C s 281 -10.428132 11 C s
166 9.421468 7 C px 165 -8.375302 7 C s
426 -7.153826 16 C s 195 -7.103896 8 C px
369 6.512776 14 C px 400 5.550097 15 C pz
137 4.975738 6 C px 252 4.540404 10 C s
Vector 294 Occ=0.000000D+00 E= 1.378387D+00
MO Center= 6.2D-01, 2.4D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 14.896335 16 C s 252 -10.326206 10 C s
398 7.654476 15 C px 97 7.584171 4 C s
368 -7.041069 14 C s 314 6.169776 12 C s
400 -6.149827 15 C pz 255 -5.852893 10 C pz
39 5.662939 2 C s 141 5.670247 6 C px
Vector 295 Occ=0.000000D+00 E= 1.384995D+00
MO Center= 1.2D+00, 1.4D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.050605 2 C s 426 8.948677 16 C s
166 -7.919176 7 C px 255 7.857624 10 C pz
199 7.623601 8 C px 339 7.070317 13 C s
195 6.775782 8 C px 314 6.682429 12 C s
343 -6.420766 13 C s 397 -5.978161 15 C s
Vector 296 Occ=0.000000D+00 E= 1.391508D+00
MO Center= 6.6D-01, 7.2D-02, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -10.195895 12 C s 281 10.052579 11 C s
252 8.406182 10 C s 371 -7.026263 14 C pz
165 -6.915379 7 C s 339 -6.252479 13 C s
372 6.243539 14 C s 343 6.096816 13 C s
253 -6.044832 10 C px 397 -6.015310 15 C s
Vector 297 Occ=0.000000D+00 E= 1.393934D+00
MO Center= -8.5D-01, -2.2D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 13.863747 11 C s 426 -12.963892 16 C s
68 11.496138 3 C s 252 -10.437929 10 C s
97 -8.881265 4 C s 168 8.541994 7 C pz
194 8.242443 8 C s 310 -6.251984 12 C s
165 6.183814 7 C s 427 6.120380 16 C px
Vector 298 Occ=0.000000D+00 E= 1.402786D+00
MO Center= -5.8D-01, -1.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.351841 8 C s 252 8.240307 10 C s
168 7.627003 7 C pz 166 -6.675843 7 C px
136 -6.446199 6 C s 68 5.824300 3 C s
137 -5.459432 6 C px 165 -5.360788 7 C s
197 4.913186 8 C pz 397 -4.883408 15 C s
Vector 299 Occ=0.000000D+00 E= 1.413157D+00
MO Center= -4.3D-01, -3.2D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 16.643197 11 C s 39 -14.113532 2 C s
310 -11.555981 12 C s 165 10.744569 7 C s
252 -10.328211 10 C s 195 -9.993210 8 C px
397 9.468407 15 C s 194 9.072241 8 C s
42 -8.031204 2 C pz 136 -7.665139 6 C s
Vector 300 Occ=0.000000D+00 E= 1.417379D+00
MO Center= 2.0D-01, 3.0D-02, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.103211 8 C s 281 10.419829 11 C s
39 -9.920579 2 C s 97 -8.835290 4 C s
195 -8.401162 8 C px 42 -8.035853 2 C pz
136 7.994541 6 C s 339 7.813883 13 C s
253 -7.126520 10 C px 10 -6.428954 1 O s
Vector 301 Occ=0.000000D+00 E= 1.426159D+00
MO Center= 3.5D-01, 4.2D-02, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.197115 2 C s 252 6.796015 10 C s
368 -6.174269 14 C s 426 5.788040 16 C s
281 -5.018340 11 C s 400 3.129540 15 C pz
195 3.028586 8 C px 168 -2.847202 7 C pz
199 2.800436 8 C px 282 2.412390 11 C px
Vector 302 Occ=0.000000D+00 E= 1.431702D+00
MO Center= 1.4D+00, 1.5D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.702855 8 C s 136 -9.553851 6 C s
368 9.145422 14 C s 339 -8.786384 13 C s
168 7.158949 7 C pz 252 -6.369856 10 C s
165 -6.137203 7 C s 197 4.953116 8 C pz
255 -4.874852 10 C pz 166 -4.587440 7 C px
Vector 303 Occ=0.000000D+00 E= 1.437247D+00
MO Center= 1.1D+00, 2.5D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 14.695071 14 C s 397 -10.556739 15 C s
166 -9.649180 7 C px 282 -7.026739 11 C px
310 6.755682 12 C s 194 6.533560 8 C s
340 5.651693 13 C px 311 -5.479081 12 C px
313 -5.487378 12 C pz 398 -5.390589 15 C px
Vector 304 Occ=0.000000D+00 E= 1.448507D+00
MO Center= 1.7D+00, 3.4D-01, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.897472 10 C s 256 11.786775 10 C s
285 11.490370 11 C s 310 10.594550 12 C s
314 -10.515729 12 C s 282 -10.062823 11 C px
343 -9.943148 13 C s 400 9.771160 15 C pz
286 9.604890 11 C px 369 8.091388 14 C px
Vector 305 Occ=0.000000D+00 E= 1.457940D+00
MO Center= 6.3D-01, 2.7D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -11.811964 15 C s 368 11.243923 14 C s
39 -10.138860 2 C s 194 7.970608 8 C s
168 7.280400 7 C pz 252 -5.863436 10 C s
427 5.093372 16 C px 314 4.942822 12 C s
68 4.464984 3 C s 42 -3.775848 2 C pz
Vector 306 Occ=0.000000D+00 E= 1.458394D+00
MO Center= -8.4D-01, -6.2D-02, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 15.541535 16 C s 397 7.868149 15 C s
368 -6.313680 14 C s 165 -5.866043 7 C s
256 5.204621 10 C s 136 -5.090182 6 C s
253 -5.051427 10 C px 252 -4.852258 10 C s
281 4.799838 11 C s 170 -4.735370 7 C px
Vector 307 Occ=0.000000D+00 E= 1.464887D+00
MO Center= -9.6D-01, -2.5D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -10.599061 7 C s 281 10.563748 11 C s
136 10.484430 6 C s 426 8.947312 16 C s
68 8.065615 3 C s 253 -6.361484 10 C px
397 5.678170 15 C s 310 -5.497504 12 C s
97 -4.772964 4 C s 398 4.772070 15 C px
Vector 308 Occ=0.000000D+00 E= 1.474243D+00
MO Center= -3.0D-01, -3.8D-02, -4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 18.885382 8 C s 97 -10.389852 4 C s
252 8.801906 10 C s 136 -7.822715 6 C s
137 -5.874535 6 C px 168 5.875868 7 C pz
39 -5.266911 2 C s 624 -5.282623 27 H s
166 -5.249697 7 C px 431 4.110396 16 C px
Vector 309 Occ=0.000000D+00 E= 1.481192D+00
MO Center= 1.6D+00, 2.3D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -25.919821 12 C s 281 25.077236 11 C s
339 22.740927 13 C s 368 -15.097596 14 C s
398 12.786577 15 C px 252 -11.233692 10 C s
397 10.849618 15 C s 371 10.682629 14 C pz
253 -10.440885 10 C px 284 9.623148 11 C pz
Vector 310 Occ=0.000000D+00 E= 1.485108D+00
MO Center= -2.3D-01, -2.6D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 12.482360 10 C s 39 7.825531 2 C s
166 -6.805989 7 C px 165 -6.091567 7 C s
429 -5.957564 16 C pz 310 -5.671094 12 C s
426 5.383204 16 C s 139 5.353675 6 C pz
513 -4.933955 19 O s 194 -4.480773 8 C s
Vector 311 Occ=0.000000D+00 E= 1.492803D+00
MO Center= -4.0D-01, -2.7D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.918746 8 C s 165 -11.171112 7 C s
426 -9.590859 16 C s 168 8.216137 7 C pz
368 6.008650 14 C s 252 5.968608 10 C s
339 -5.800417 13 C s 197 5.722998 8 C pz
484 5.051607 18 O s 139 -4.635667 6 C pz
Vector 312 Occ=0.000000D+00 E= 1.494726D+00
MO Center= 1.2D+00, -4.3D-02, -9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 13.988193 14 C s 339 -5.161772 13 C s
199 4.442924 8 C px 141 4.295526 6 C px
340 4.314179 13 C px 371 -4.223621 14 C pz
310 -4.000803 12 C s 398 -4.004271 15 C px
624 3.973928 27 H s 314 3.928388 12 C s
Vector 313 Occ=0.000000D+00 E= 1.510393D+00
MO Center= 7.2D-01, 1.1D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -10.746958 16 C s 194 10.260667 8 C s
397 6.749092 15 C s 339 -5.310453 13 C s
68 -4.844181 3 C s 317 4.378145 12 C pz
168 4.189804 7 C pz 286 4.177743 11 C px
343 -4.079785 13 C s 136 3.963708 6 C s
Vector 314 Occ=0.000000D+00 E= 1.519743D+00
MO Center= -3.6D-01, -1.5D-01, -9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.681568 15 C s 165 9.361894 7 C s
194 -9.127734 8 C s 282 -7.596037 11 C px
369 7.154875 14 C px 252 -7.058836 10 C s
342 -6.117739 13 C pz 313 -5.783687 12 C pz
426 -5.128922 16 C s 429 4.746956 16 C pz
Vector 315 Occ=0.000000D+00 E= 1.530277D+00
MO Center= -1.4D+00, -2.2D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.047919 14 C s 397 -10.622567 15 C s
194 -9.248587 8 C s 314 8.528382 12 C s
513 -7.953432 19 O s 165 6.967662 7 C s
426 6.734458 16 C s 256 -6.386817 10 C s
139 6.344353 6 C pz 168 -6.114345 7 C pz
Vector 316 Occ=0.000000D+00 E= 1.536910D+00
MO Center= 4.9D-01, 3.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.330629 7 C s 426 -5.536211 16 C s
339 -5.355260 13 C s 317 5.141874 12 C pz
199 5.031897 8 C px 252 4.881843 10 C s
286 4.892124 11 C px 136 4.705322 6 C s
39 -4.433658 2 C s 343 -4.151293 13 C s
Vector 317 Occ=0.000000D+00 E= 1.542998D+00
MO Center= 6.2D-01, 1.1D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.630238 10 C s 398 -11.814521 15 C px
136 -10.441862 6 C s 397 -10.032107 15 C s
68 9.836445 3 C s 165 8.895492 7 C s
281 -8.730060 11 C s 282 8.219531 11 C px
371 -7.888914 14 C pz 369 -7.710415 14 C px
Vector 318 Occ=0.000000D+00 E= 1.554841D+00
MO Center= -5.0D-01, -1.6D-01, 4.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 20.606280 8 C s 136 12.575135 6 C s
39 -12.252284 2 C s 68 8.767844 3 C s
97 -8.434615 4 C s 165 -7.284645 7 C s
42 -6.595437 2 C pz 195 -6.103627 8 C px
168 5.937881 7 C pz 397 5.488167 15 C s
Vector 319 Occ=0.000000D+00 E= 1.560437D+00
MO Center= -1.2D+00, -4.4D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -11.033658 8 C s 97 10.326334 4 C s
397 8.684062 15 C s 165 -7.987474 7 C s
368 -6.574702 14 C s 199 -5.559644 8 C px
343 5.468347 13 C s 136 5.297735 6 C s
398 5.226164 15 C px 40 5.199692 2 C px
Vector 320 Occ=0.000000D+00 E= 1.566431D+00
MO Center= 2.6D-03, 4.2D-02, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 14.529966 15 C s 398 8.544541 15 C px
97 -8.097306 4 C s 168 8.083711 7 C pz
369 7.493382 14 C px 139 -7.439866 6 C pz
165 -6.608577 7 C s 427 6.384366 16 C px
513 6.243483 19 O s 166 5.923292 7 C px
Vector 321 Occ=0.000000D+00 E= 1.578491D+00
MO Center= -3.1D-01, -7.8D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 21.979073 14 C s 339 -19.978067 13 C s
310 10.433631 12 C s 397 -9.763029 15 C s
314 8.401614 12 C s 426 -8.237590 16 C s
136 -8.157657 6 C s 256 -6.891000 10 C s
97 6.751119 4 C s 371 -6.707516 14 C pz
Vector 322 Occ=0.000000D+00 E= 1.583695D+00
MO Center= 1.1D+00, 1.7D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -12.935465 14 C s 199 12.183874 8 C px
343 -11.185738 13 C s 339 10.461122 13 C s
397 9.252256 15 C s 346 8.894996 13 C pz
257 7.934770 10 C px 285 7.311429 11 C s
172 -7.200787 7 C pz 97 7.154574 4 C s
Vector 323 Occ=0.000000D+00 E= 1.587044D+00
MO Center= -8.3D-01, -1.5D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 17.014980 8 C s 368 -16.247382 14 C s
165 -13.992104 7 C s 398 12.321543 15 C px
39 -12.209914 2 C s 252 -12.263731 10 C s
397 12.094321 15 C s 426 10.953097 16 C s
281 9.770001 11 C s 314 -8.719900 12 C s
Vector 324 Occ=0.000000D+00 E= 1.594385D+00
MO Center= 3.1D-01, -2.8D-02, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 9.505673 10 C px 255 -8.758419 10 C pz
398 -7.392962 15 C px 282 7.298866 11 C px
252 7.147747 10 C s 281 -6.840943 11 C s
426 -6.757777 16 C s 400 -6.550651 15 C pz
194 5.795785 8 C s 168 5.699017 7 C pz
Vector 325 Occ=0.000000D+00 E= 1.595957D+00
MO Center= 6.0D-01, 2.5D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.426886 7 C s 252 10.786934 10 C s
368 7.448034 14 C s 97 6.333625 4 C s
281 -5.908254 11 C s 227 -5.499663 9 O s
369 5.149682 14 C px 340 4.827159 13 C px
223 -4.765719 9 O s 310 4.491460 12 C s
Vector 326 Occ=0.000000D+00 E= 1.610481D+00
MO Center= 8.7D-01, 1.2D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 10.298040 13 C s 368 -10.321305 14 C s
195 -5.349531 8 C px 194 5.154267 8 C s
371 4.852168 14 C pz 314 -4.731777 12 C s
427 4.404298 16 C px 39 -4.280334 2 C s
397 3.949183 15 C s 398 3.915429 15 C px
Vector 327 Occ=0.000000D+00 E= 1.615622D+00
MO Center= 4.8D-01, 1.5D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 12.968749 16 C s 339 12.461599 13 C s
398 12.267326 15 C px 368 -10.975301 14 C s
429 -9.680700 16 C pz 165 -9.536169 7 C s
39 -9.123518 2 C s 397 -8.667077 15 C s
371 7.907022 14 C pz 252 6.927232 10 C s
Vector 328 Occ=0.000000D+00 E= 1.621927D+00
MO Center= -8.3D-01, -1.3D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 11.528674 15 C s 426 -9.854827 16 C s
97 -9.724024 4 C s 39 9.013248 2 C s
252 -7.002873 10 C s 136 6.693793 6 C s
166 6.511742 7 C px 168 6.430658 7 C pz
400 -6.113310 15 C pz 427 5.315565 16 C px
Vector 329 Occ=0.000000D+00 E= 1.625995D+00
MO Center= 5.6D-01, -8.9D-02, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.380052 2 C s 368 14.002280 14 C s
397 -14.030961 15 C s 426 13.489905 16 C s
400 -13.340326 15 C pz 68 -10.095843 3 C s
252 9.577248 10 C s 194 -9.442646 8 C s
255 -8.118552 10 C pz 281 -8.070895 11 C s
Vector 330 Occ=0.000000D+00 E= 1.638844D+00
MO Center= -1.1D+00, -9.3D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -14.909580 7 C s 136 13.742677 6 C s
252 -10.889595 10 C s 400 -8.736985 15 C pz
255 -8.687523 10 C pz 97 -8.626735 4 C s
194 7.437091 8 C s 281 7.088292 11 C s
139 -6.899778 6 C pz 168 6.780109 7 C pz
Vector 331 Occ=0.000000D+00 E= 1.640791D+00
MO Center= 1.2D+00, 2.6D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.872068 12 C s 310 -12.745930 12 C s
339 10.905474 13 C s 72 10.773718 3 C s
281 10.346247 11 C s 256 -9.393813 10 C s
141 9.175374 6 C px 39 -8.772914 2 C s
68 8.425590 3 C s 165 7.951110 7 C s
Vector 332 Occ=0.000000D+00 E= 1.652235D+00
MO Center= 1.9D-01, -5.7D-02, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.348131 2 C s 314 15.528337 12 C s
256 -12.782413 10 C s 68 -10.864331 3 C s
310 -9.981803 12 C s 199 9.149165 8 C px
72 8.379096 3 C s 281 8.142135 11 C s
259 7.391314 10 C pz 136 7.315144 6 C s
Vector 333 Occ=0.000000D+00 E= 1.662369D+00
MO Center= -2.9D-01, -9.0D-02, -7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.192587 8 C s 426 11.350769 16 C s
227 -10.998802 9 O s 39 -10.533493 2 C s
223 -9.813085 9 O s 398 9.449049 15 C px
252 8.897629 10 C s 68 7.622103 3 C s
314 -7.261136 12 C s 197 -7.136137 8 C pz
Vector 334 Occ=0.000000D+00 E= 1.671471D+00
MO Center= -9.8D-01, -4.1D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 17.810734 15 C s 252 -14.742998 10 C s
426 -14.009325 16 C s 68 10.721432 3 C s
368 -9.978669 14 C s 136 -9.473401 6 C s
165 9.286226 7 C s 194 -8.722810 8 C s
339 8.761381 13 C s 314 -7.519109 12 C s
Vector 335 Occ=0.000000D+00 E= 1.686507D+00
MO Center= -2.2D-01, -2.4D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 21.575997 10 C s 397 -19.688738 15 C s
400 18.403137 15 C pz 339 -15.608679 13 C s
255 15.407555 10 C pz 368 11.952604 14 C s
165 11.186447 7 C s 310 11.104462 12 C s
369 9.703566 14 C px 343 -9.219419 13 C s
Vector 336 Occ=0.000000D+00 E= 1.688956D+00
MO Center= 4.8D-01, 3.2D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 10.479125 15 C px 165 9.923630 7 C s
223 -9.139625 9 O s 426 8.835989 16 C s
194 -8.621719 8 C s 136 -8.555771 6 C s
429 -7.788210 16 C pz 253 -6.980952 10 C px
68 -6.196490 3 C s 197 -6.107344 8 C pz
Vector 337 Occ=0.000000D+00 E= 1.704626D+00
MO Center= 6.4D-01, 9.9D-03, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 15.343933 8 C s 165 -10.374653 7 C s
426 9.909257 16 C s 68 7.875852 3 C s
252 7.226355 10 C s 39 -6.956819 2 C s
227 -6.286217 9 O s 400 4.960833 15 C pz
398 4.780748 15 C px 429 -4.594657 16 C pz
Vector 338 Occ=0.000000D+00 E= 1.710603D+00
MO Center= -2.3D-01, -1.4D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 28.686633 8 C s 39 -20.975098 2 C s
252 19.983410 10 C s 397 -16.103676 15 C s
281 -15.340990 11 C s 368 14.241169 14 C s
68 12.019089 3 C s 165 -11.895153 7 C s
398 -10.359319 15 C px 310 9.625413 12 C s
Vector 339 Occ=0.000000D+00 E= 1.725381D+00
MO Center= 2.9D-01, -7.1D-02, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 20.711834 16 C s 429 -17.050522 16 C pz
398 16.542993 15 C px 165 -13.371361 7 C s
166 -12.051769 7 C px 368 -10.997604 14 C s
397 -10.653957 15 C s 252 10.390647 10 C s
455 10.051703 17 O s 197 6.691783 8 C pz
Vector 340 Occ=0.000000D+00 E= 1.736571D+00
MO Center= -5.6D-02, 3.8D-02, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 22.225248 10 C s 136 18.183070 6 C s
397 -15.346910 15 C s 281 -14.389284 11 C s
400 13.618239 15 C pz 166 12.957402 7 C px
168 -12.684380 7 C pz 368 12.200281 14 C s
310 11.259695 12 C s 255 10.555188 10 C pz
Vector 341 Occ=0.000000D+00 E= 1.748371D+00
MO Center= -1.6D+00, -3.4D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.917025 6 C s 429 12.175419 16 C pz
398 -12.075040 15 C px 426 -11.082890 16 C s
397 10.376219 15 C s 166 10.173063 7 C px
39 -9.369522 2 C s 455 -7.938051 17 O s
68 7.302920 3 C s 368 7.308331 14 C s
Vector 342 Occ=0.000000D+00 E= 1.757965D+00
MO Center= 4.1D-01, 6.7D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 24.312930 7 C s 397 21.111154 15 C s
194 -21.004420 8 C s 429 15.260944 16 C pz
426 -13.805728 16 C s 39 13.663561 2 C s
255 -11.914496 10 C pz 400 -11.659053 15 C pz
455 -11.581183 17 O s 68 -11.232419 3 C s
Vector 343 Occ=0.000000D+00 E= 1.769277D+00
MO Center= -1.3D+00, -5.1D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.049351 7 C s 136 -9.860316 6 C s
97 8.111619 4 C s 397 6.518093 15 C s
400 -6.046964 15 C pz 255 -5.986942 10 C pz
223 -5.519700 9 O s 166 -4.679371 7 C px
227 -4.694512 9 O s 195 4.641392 8 C px
Vector 344 Occ=0.000000D+00 E= 1.775526D+00
MO Center= 6.6D-01, 4.9D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 13.231954 7 C s 194 -9.962113 8 C s
168 -8.849664 7 C pz 197 -8.581357 8 C pz
97 8.444600 4 C s 136 -7.850762 6 C s
68 -6.614069 3 C s 252 6.562924 10 C s
39 4.646421 2 C s 427 -4.479312 16 C px
Vector 345 Occ=0.000000D+00 E= 1.797229D+00
MO Center= -1.3D+00, -4.0D-01, -2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.369745 7 C s 39 9.231164 2 C s
397 7.882087 15 C s 223 -7.236142 9 O s
195 5.988585 8 C px 281 5.552395 11 C s
227 -5.316836 9 O s 42 4.594201 2 C pz
253 -4.590641 10 C px 426 -4.358779 16 C s
Vector 346 Occ=0.000000D+00 E= 1.810076D+00
MO Center= 1.0D+00, 6.3D-02, -5.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.462594 2 C s 252 -10.460046 10 C s
368 -9.807910 14 C s 397 8.195811 15 C s
398 8.101191 15 C px 195 6.076293 8 C px
426 5.928395 16 C s 166 -4.971448 7 C px
310 -4.466612 12 C s 199 4.406812 8 C px
Vector 347 Occ=0.000000D+00 E= 1.816670D+00
MO Center= 1.0D+00, 7.9D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.208427 8 C s 427 9.883183 16 C px
165 -9.707706 7 C s 400 -9.755684 15 C pz
39 -8.259851 2 C s 426 7.490151 16 C s
168 7.279812 7 C pz 397 -7.219216 15 C s
368 6.926826 14 C s 255 -6.538743 10 C pz
Vector 348 Occ=0.000000D+00 E= 1.831380D+00
MO Center= -9.7D-01, -8.0D-02, 4.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 10.202272 7 C px 137 9.315941 6 C px
97 8.642655 4 C s 168 -7.725665 7 C pz
136 6.851420 6 C s 397 6.856436 15 C s
194 -6.416423 8 C s 197 -5.282551 8 C pz
252 -5.301272 10 C s 429 4.530475 16 C pz
Vector 349 Occ=0.000000D+00 E= 1.836247D+00
MO Center= -9.9D-01, -1.2D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 16.188755 16 C s 168 -10.741801 7 C pz
97 -9.403626 4 C s 166 -8.197714 7 C px
197 -7.838258 8 C pz 429 -7.001970 16 C pz
223 -6.709793 9 O s 195 6.584720 8 C px
398 6.250827 15 C px 227 -5.010210 9 O s
Vector 350 Occ=0.000000D+00 E= 1.852916D+00
MO Center= -1.7D+00, -1.9D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 13.670894 7 C px 426 -13.279042 16 C s
97 12.189076 4 C s 195 -9.914637 8 C px
39 -8.048594 2 C s 168 7.950377 7 C pz
139 -7.657834 6 C pz 194 7.398931 8 C s
429 6.746043 16 C pz 42 -6.658231 2 C pz
Vector 351 Occ=0.000000D+00 E= 1.893242D+00
MO Center= -1.1D+00, -4.7D-01, -5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 8.094721 15 C s 426 -7.720608 16 C s
97 -5.988214 4 C s 398 -5.983131 15 C px
427 -5.900436 16 C px 429 5.221637 16 C pz
197 -4.952882 8 C pz 166 4.804757 7 C px
39 -4.719701 2 C s 168 -4.553323 7 C pz
Vector 352 Occ=0.000000D+00 E= 1.914945D+00
MO Center= -8.0D-01, 2.9D-02, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 10.702952 16 C s 398 8.648758 15 C px
97 8.304101 4 C s 368 -7.931181 14 C s
168 -7.114128 7 C pz 137 6.636733 6 C px
429 -6.179263 16 C pz 165 -6.130106 7 C s
339 5.549320 13 C s 281 4.581959 11 C s
Vector 353 Occ=0.000000D+00 E= 1.933119D+00
MO Center= -9.4D-02, -3.1D-03, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.396114 8 C s 397 -5.390432 15 C s
339 -4.800824 13 C s 97 -4.640628 4 C s
39 -4.279992 2 C s 310 4.202860 12 C s
281 -4.181154 11 C s 368 3.632380 14 C s
427 3.030441 16 C px 35 2.881358 2 C s
Vector 354 Occ=0.000000D+00 E= 1.944321D+00
MO Center= -1.9D+00, -4.0D-01, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.719669 4 C s 168 -6.106063 7 C pz
426 5.455783 16 C s 197 -4.834942 8 C pz
573 -3.886005 22 H s 93 -3.511073 4 C s
137 3.260216 6 C px 111 -3.091789 4 C dxx
170 -2.986213 7 C px 64 2.951710 3 C s
Vector 355 Occ=0.000000D+00 E= 1.976639D+00
MO Center= 2.6D-01, 1.2D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -6.596741 16 C s 197 -6.549745 8 C pz
166 6.352771 7 C px 40 -5.488586 2 C px
165 4.981380 7 C s 398 -4.874970 15 C px
429 3.860884 16 C pz 168 -3.476293 7 C pz
368 3.151366 14 C s 252 3.056270 10 C s
Vector 356 Occ=0.000000D+00 E= 1.984203D+00
MO Center= -1.6D+00, -8.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.591623 7 C s 194 -4.222797 8 C s
197 -3.387616 8 C pz 68 -3.245535 3 C s
40 -2.994924 2 C px 42 2.301396 2 C pz
136 -2.169901 6 C s 82 -2.055584 3 C dxx
213 2.009674 8 C dzz 199 -1.980373 8 C px
Vector 357 Occ=0.000000D+00 E= 1.985949D+00
MO Center= 1.2D+00, 5.2D-01, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.565637 8 C s 165 -3.553890 7 C s
166 3.208474 7 C px 426 -2.958370 16 C s
398 -2.495967 15 C px 39 -2.415000 2 C s
93 -2.211322 4 C s 195 -2.198786 8 C px
139 -2.183111 6 C pz 116 -2.141016 4 C dzz
Vector 358 Occ=0.000000D+00 E= 2.049632D+00
MO Center= 3.2D+00, 6.0D-01, -7.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 7.737332 15 C pz 255 7.159753 10 C pz
313 -5.416238 12 C pz 252 5.341094 10 C s
368 -5.258880 14 C s 342 -4.636778 13 C pz
339 4.435615 13 C s 369 4.393423 14 C px
282 -4.244117 11 C px 398 3.981268 15 C px
Vector 359 Occ=0.000000D+00 E= 2.057816D+00
MO Center= 4.6D-03, -1.7D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.641103 7 C px 165 -4.163240 7 C s
194 4.153059 8 C s 426 -4.163748 16 C s
368 3.584177 14 C s 195 -3.565168 8 C px
97 3.277011 4 C s 136 3.201166 6 C s
398 -3.087444 15 C px 168 2.931311 7 C pz
Vector 360 Occ=0.000000D+00 E= 2.066500D+00
MO Center= -2.0D+00, 1.1D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.825613 7 C s 252 -4.368233 10 C s
166 -4.259291 7 C px 194 -4.099261 8 C s
137 -3.853554 6 C px 281 3.322960 11 C s
136 -3.202632 6 C s 400 -3.123714 15 C pz
195 3.080018 8 C px 397 2.476390 15 C s
Vector 361 Occ=0.000000D+00 E= 2.096611D+00
MO Center= -4.2D-02, 2.4D-01, 9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -5.283969 12 C s 281 4.896739 11 C s
168 -3.754043 7 C pz 197 -3.707647 8 C pz
194 -3.518452 8 C s 339 3.497576 13 C s
68 -3.275047 3 C s 326 -2.721510 12 C dxz
397 2.514559 15 C s 355 -2.392026 13 C dxz
Vector 362 Occ=0.000000D+00 E= 2.096955D+00
MO Center= 2.0D+00, 6.3D-01, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 1.943930 14 C dyz 502 1.448887 18 O dyz
398 1.180326 15 C px 136 -1.150193 6 C s
195 -1.119193 8 C px 517 1.119619 19 O s
354 -1.080064 13 C dxy 314 -1.049845 12 C s
150 1.025474 6 C dxx 368 -0.950993 14 C s
Vector 363 Occ=0.000000D+00 E= 2.103473D+00
MO Center= 2.3D+00, 2.5D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.533782 12 C s 197 -5.759134 8 C pz
168 -4.883087 7 C pz 165 4.261498 7 C s
68 -3.791080 3 C s 339 -3.773850 13 C s
355 3.746144 13 C dxz 281 -3.725011 11 C s
326 3.609252 12 C dxz 297 3.528563 11 C dxz
Vector 364 Occ=0.000000D+00 E= 2.109750D+00
MO Center= 6.2D-01, 1.6D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.159938 11 C s 310 -10.007120 12 C s
339 8.376756 13 C s 252 -8.004626 10 C s
368 -6.840636 14 C s 398 6.827831 15 C px
426 6.360291 16 C s 253 -5.776080 10 C px
371 5.331286 14 C pz 168 -4.889853 7 C pz
Vector 365 Occ=0.000000D+00 E= 2.143051D+00
MO Center= -3.1D-01, -3.7D-02, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.484243 11 C s 398 7.953516 15 C px
252 -7.615326 10 C s 339 7.410148 13 C s
310 -6.865817 12 C s 368 -6.717804 14 C s
168 6.465661 7 C pz 194 6.462358 8 C s
371 5.699308 14 C pz 400 -4.442239 15 C pz
Vector 366 Occ=0.000000D+00 E= 2.159427D+00
MO Center= 2.9D-01, -8.2D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -4.944295 12 C s 166 4.741820 7 C px
397 4.731078 15 C s 281 4.576510 11 C s
314 -4.526369 12 C s 398 4.471794 15 C px
339 4.198952 13 C s 371 4.018763 14 C pz
253 -3.682006 10 C px 256 3.663686 10 C s
Vector 367 Occ=0.000000D+00 E= 2.169366D+00
MO Center= -4.1D-01, -6.6D-02, 2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.144315 7 C s 517 -5.035432 19 O s
624 4.176217 27 H s 197 -3.870499 8 C pz
393 3.348273 15 C s 416 3.363693 15 C dzz
440 -3.282703 16 C dxx 248 -3.126907 10 C s
271 -3.124951 10 C dzz 429 2.990137 16 C pz
Vector 368 Occ=0.000000D+00 E= 2.179445D+00
MO Center= -8.2D-01, -3.3D-01, -5.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.222675 3 C s 426 3.813210 16 C s
429 -3.740863 16 C pz 398 3.617853 15 C px
165 -3.497113 7 C s 397 -3.207536 15 C s
368 -2.735523 14 C s 40 2.658881 2 C px
136 -2.620509 6 C s 42 -2.585330 2 C pz
Vector 369 Occ=0.000000D+00 E= 2.220305D+00
MO Center= -1.3D+00, -8.4D-02, 8.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.721801 10 C s 281 -4.307251 11 C s
398 -3.665728 15 C px 368 3.621026 14 C s
68 -3.555537 3 C s 97 3.397061 4 C s
339 -3.266137 13 C s 42 3.163390 2 C pz
400 2.995921 15 C pz 184 2.800295 7 C dzz
Vector 370 Occ=0.000000D+00 E= 2.255257D+00
MO Center= -2.2D+00, 1.1D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.801889 6 C s 97 -5.868643 4 C s
166 5.796434 7 C px 139 -3.675405 6 C pz
397 3.552788 15 C s 165 -3.516064 7 C s
194 -2.738352 8 C s 314 -2.718916 12 C s
93 2.519220 4 C s 252 -2.489858 10 C s
Vector 371 Occ=0.000000D+00 E= 2.269039D+00
MO Center= -2.2D+00, -2.5D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.128961 4 C s 194 -5.032702 8 C s
165 4.769624 7 C s 136 -4.349154 6 C s
39 4.306192 2 C s 68 -3.096488 3 C s
139 2.621193 6 C pz 166 -2.373081 7 C px
542 -2.325561 20 O s 195 2.312468 8 C px
Vector 372 Occ=0.000000D+00 E= 2.279155D+00
MO Center= 1.2D+00, 2.3D-01, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 4.843257 24 H s 310 4.565117 12 C s
339 -4.374822 13 C s 281 -4.281271 11 C s
324 -4.233224 12 C dxx 306 -3.827003 12 C s
326 3.625259 12 C dxz 397 -3.546610 15 C s
197 -2.983837 8 C pz 300 2.991652 11 C dzz
Vector 373 Occ=0.000000D+00 E= 2.300740D+00
MO Center= -9.9D-01, -4.3D-01, -5.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 4.528600 16 C s 165 -4.000744 7 C s
573 -3.399299 22 H s 593 -3.121671 24 H s
139 2.994823 6 C pz 166 -2.974230 7 C px
324 2.949096 12 C dxx 306 2.887344 12 C s
300 -2.828691 11 C dzz 84 2.749992 3 C dxz
Vector 374 Occ=0.000000D+00 E= 2.308801D+00
MO Center= -1.2D+00, 2.7D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.470910 7 C s 368 3.942063 14 C s
542 -3.545588 20 O s 603 -3.230675 25 H s
314 -3.065399 12 C s 141 -2.951227 6 C px
593 2.709096 24 H s 310 2.548042 12 C s
339 -2.533060 13 C s 72 -2.509789 3 C s
Vector 375 Occ=0.000000D+00 E= 2.336980D+00
MO Center= 8.2D-01, 3.5D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.360666 10 C s 603 4.359949 25 H s
368 -3.580504 14 C s 542 -3.594231 20 O s
97 -3.528100 4 C s 136 3.476721 6 C s
300 3.432955 11 C dzz 583 -3.380895 23 H s
39 -3.339830 2 C s 355 -3.330009 13 C dxz
Vector 376 Occ=0.000000D+00 E= 2.355348D+00
MO Center= -5.9D-01, 2.3D-01, 9.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.958139 7 C pz 455 3.736565 17 O s
427 3.602535 16 C px 97 3.319200 4 C s
165 3.260503 7 C s 400 -3.172341 15 C pz
255 -3.104084 10 C pz 136 -3.068338 6 C s
426 -2.797177 16 C s 194 2.395990 8 C s
Vector 377 Occ=0.000000D+00 E= 2.380057D+00
MO Center= -1.4D+00, -1.2D-01, 2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.916305 7 C px 426 -4.331266 16 C s
195 -3.827876 8 C px 194 2.985488 8 C s
542 2.970253 20 O s 42 -2.910072 2 C pz
14 -2.838572 1 O s 97 2.755024 4 C s
199 -2.595304 8 C px 314 -2.549706 12 C s
Vector 378 Occ=0.000000D+00 E= 2.387028D+00
MO Center= 1.3D+00, 2.1D-01, 2.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 6.942122 24 H s 300 6.793670 11 C dzz
324 -6.571636 12 C dxx 306 -6.287918 12 C s
583 -6.179061 23 H s 277 5.758774 11 C s
326 5.020285 12 C dxz 310 4.678221 12 C s
335 3.741360 13 C s 603 -3.598427 25 H s
Vector 379 Occ=0.000000D+00 E= 2.395609D+00
MO Center= -8.7D-01, -2.6D-01, -4.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.094576 3 C s 10 -3.719111 1 O s
39 -3.703590 2 C s 97 -3.636391 4 C s
194 3.619203 8 C s 136 2.518386 6 C s
165 -2.468985 7 C s 197 2.213379 8 C pz
42 -2.193421 2 C pz 98 -2.084954 4 C px
Vector 380 Occ=0.000000D+00 E= 2.445181D+00
MO Center= -1.4D+00, -9.2D-01, -1.6D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.780187 1 O s 563 -6.236889 21 H s
39 -6.140798 2 C s 68 4.628776 3 C s
11 -4.103426 1 O px 314 -3.363946 12 C s
195 -2.733069 8 C px 256 2.674891 10 C s
181 -2.573925 7 C dxz 97 -2.427703 4 C s
Vector 381 Occ=0.000000D+00 E= 2.454033D+00
MO Center= 8.0D-01, 6.3D-02, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.406140 9 O s 613 3.515874 26 H s
603 3.220382 25 H s 563 3.018930 21 H s
593 -2.844121 24 H s 355 -2.803437 13 C dxz
440 -2.751825 16 C dxx 326 -2.672886 12 C dxz
310 -2.620591 12 C s 416 2.567287 15 C dzz
Vector 382 Occ=0.000000D+00 E= 2.485003D+00
MO Center= 8.2D-01, 7.7D-02, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.098962 9 O s 300 8.706335 11 C dzz
583 -8.458618 23 H s 484 8.269591 18 O s
593 7.894189 24 H s 310 7.170777 12 C s
326 7.178352 12 C dxz 324 -6.629840 12 C dxx
603 -6.423321 25 H s 281 -5.742837 11 C s
Vector 383 Occ=0.000000D+00 E= 2.492847D+00
MO Center= -5.5D-01, 1.3D-01, 9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 7.855554 19 O s 97 -5.639356 4 C s
165 5.456328 7 C s 484 -4.037088 18 O s
426 -3.957570 16 C s 613 3.873443 26 H s
429 3.606478 16 C pz 139 -3.496177 6 C pz
583 3.499063 23 H s 593 -3.510471 24 H s
Vector 384 Occ=0.000000D+00 E= 2.510630D+00
MO Center= 6.7D-01, 3.7D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 10.926946 18 O s 387 -5.155439 14 C dzz
487 -3.954535 18 O pz 97 3.689588 4 C s
371 -3.630473 14 C pz 603 -3.483459 25 H s
343 -3.373260 13 C s 168 -3.343494 7 C pz
285 3.177706 11 C s 68 -3.014863 3 C s
Vector 385 Occ=0.000000D+00 E= 2.534954D+00
MO Center= -2.3D+00, 3.2D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.761572 8 C s 10 -7.091266 1 O s
68 6.804573 3 C s 97 -6.308394 4 C s
633 -5.146150 28 H s 513 5.011791 19 O s
42 -4.383814 2 C pz 484 4.075928 18 O s
166 -3.879738 7 C px 137 -3.477315 6 C px
Vector 386 Occ=0.000000D+00 E= 2.573405D+00
MO Center= -1.8D+00, -1.3D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.021637 1 O s 513 -5.530043 19 O s
139 4.528655 6 C pz 633 -4.287060 28 H s
252 -4.180063 10 C s 542 4.134421 20 O s
194 -3.424161 8 C s 58 -2.886820 2 C dzz
165 2.832281 7 C s 136 2.555149 6 C s
Vector 387 Occ=0.000000D+00 E= 2.595279D+00
MO Center= -7.3D-01, -3.7D-02, 7.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.860755 10 C s 281 -4.353334 11 C s
166 -4.259552 7 C px 194 4.089911 8 C s
314 3.945328 12 C s 10 -3.678283 1 O s
268 -3.667902 10 C dxz 136 -3.558011 6 C s
310 3.453338 12 C s 141 3.358866 6 C px
Vector 388 Occ=0.000000D+00 E= 2.598478D+00
MO Center= 1.0D+00, 1.1D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 11.209956 9 O s 368 7.286309 14 C s
281 -6.542520 11 C s 484 -6.547183 18 O s
253 5.144816 10 C px 10 -4.919259 1 O s
355 4.858920 13 C dxz 326 4.774376 12 C dxz
398 -4.755377 15 C px 310 4.472124 12 C s
Vector 389 Occ=0.000000D+00 E= 2.614945D+00
MO Center= -1.2D+00, -3.4D-01, 5.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 9.035716 19 O s 39 6.724816 2 C s
68 -5.985150 3 C s 223 -4.486592 9 O s
623 -4.256773 27 H s 84 4.017591 3 C dxz
314 3.830268 12 C s 10 3.615183 1 O s
573 -3.604390 22 H s 42 3.559435 2 C pz
Vector 390 Occ=0.000000D+00 E= 2.658380D+00
MO Center= 1.2D+00, 1.3D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.245450 9 O s 339 8.114997 13 C s
355 -5.923362 13 C dxz 310 -5.828414 12 C s
603 5.590732 25 H s 252 -4.885150 10 C s
326 -4.635072 12 C dxz 387 4.276404 14 C dzz
194 -4.158491 8 C s 484 -3.882789 18 O s
Vector 391 Occ=0.000000D+00 E= 2.671954D+00
MO Center= 1.4D+00, 5.3D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 7.053483 16 C s 398 5.647161 15 C px
484 -5.109749 18 O s 371 4.219699 14 C pz
223 -3.983763 9 O s 384 -3.665635 14 C dxz
339 3.315249 13 C s 623 3.173372 27 H s
400 -3.140209 15 C pz 513 -3.113168 19 O s
Vector 392 Occ=0.000000D+00 E= 2.705362D+00
MO Center= -5.2D-01, -2.5D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.146527 7 C s 455 -6.189538 17 O s
181 5.639817 7 C dxz 195 4.550835 8 C px
445 4.262629 16 C dzz 10 3.909331 1 O s
339 -3.883456 13 C s 252 3.772519 10 C s
413 -3.762404 15 C dxz 310 3.723385 12 C s
Vector 393 Occ=0.000000D+00 E= 2.732456D+00
MO Center= -4.0D-01, 2.8D-02, 8.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 10.266397 17 O s 252 7.216155 10 C s
194 6.322116 8 C s 429 -6.124358 16 C pz
397 -6.016247 15 C s 426 -5.805101 16 C s
400 4.896245 15 C pz 281 -4.602735 11 C s
458 -4.398670 17 O pz 168 3.897508 7 C pz
Vector 394 Occ=0.000000D+00 E= 2.749151D+00
MO Center= 2.9D+00, 5.2D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -1.811055 16 C s 194 1.774305 8 C s
252 1.261637 10 C s 199 1.214831 8 C px
403 1.186936 15 C py 168 1.148357 7 C pz
455 1.139542 17 O s 400 1.127352 15 C pz
484 1.002454 18 O s 170 -0.939094 7 C px
Vector 395 Occ=0.000000D+00 E= 2.818526D+00
MO Center= -3.3D-01, -2.6D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.151271 16 C dxz 39 4.126836 2 C s
136 -3.127666 6 C s 268 -3.046551 10 C dxz
484 -3.048967 18 O s 223 2.934594 9 O s
152 -2.523142 6 C dxz 97 2.357938 4 C s
281 -2.184718 11 C s 413 -2.153177 15 C dxz
Vector 396 Occ=0.000000D+00 E= 2.844495D+00
MO Center= 6.9D-03, -1.9D-01, -3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.378698 9 O s 513 -4.238546 19 O s
97 3.151423 4 C s 314 3.160687 12 C s
210 3.074317 8 C dxz 195 -3.012339 8 C px
400 -2.982992 15 C pz 208 -2.953503 8 C dxx
427 2.866751 16 C px 181 2.719178 7 C dxz
Vector 397 Occ=0.000000D+00 E= 2.848180D+00
MO Center= -8.3D-01, 5.9D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.222539 6 C s 166 5.130088 7 C px
194 3.609063 8 C s 513 -3.623233 19 O s
68 3.469648 3 C s 72 -3.430655 3 C s
201 3.285885 8 C pz 455 -3.221088 17 O s
165 -3.083000 7 C s 314 -2.957180 12 C s
Vector 398 Occ=0.000000D+00 E= 2.879320D+00
MO Center= -1.9D+00, 2.3D-01, 4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.149652 8 C s 97 -3.490648 4 C s
517 -3.282789 19 O s 223 3.223749 9 O s
624 3.185062 27 H s 623 -3.000383 27 H s
68 2.949889 3 C s 103 -2.936518 4 C py
368 2.916289 14 C s 137 -2.868253 6 C px
Vector 399 Occ=0.000000D+00 E= 2.888423D+00
MO Center= 1.2D+00, 2.7D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.786787 2 C s 368 4.266859 14 C s
281 -3.967670 11 C s 593 3.841347 24 H s
397 -3.498715 15 C s 194 -3.365324 8 C s
310 3.369282 12 C s 195 3.130239 8 C px
10 3.078607 1 O s 252 3.039172 10 C s
Vector 400 Occ=0.000000D+00 E= 2.907095D+00
MO Center= -6.4D-01, -5.9D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.445164 2 C s 136 -6.057694 6 C s
166 -5.341342 7 C px 197 5.018446 8 C pz
168 4.458017 7 C pz 40 3.292268 2 C px
137 -3.178603 6 C px 513 3.025317 19 O s
429 -2.955067 16 C pz 455 2.734726 17 O s
Vector 401 Occ=0.000000D+00 E= 2.923143D+00
MO Center= 2.9D+00, 5.3D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.450393 14 C s 398 -1.747329 15 C px
314 1.511931 12 C s 426 -1.505131 16 C s
168 1.210715 7 C pz 308 -1.124710 12 C py
223 0.996738 9 O s 400 -0.933722 15 C pz
253 0.926404 10 C px 199 0.877722 8 C px
Vector 402 Occ=0.000000D+00 E= 2.924938D+00
MO Center= 2.3D+00, 5.0D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.997811 14 C s 398 -2.856254 15 C px
194 2.782971 8 C s 314 2.581180 12 C s
442 2.184415 16 C dxz 426 -2.011681 16 C s
400 -1.920417 15 C pz 152 -1.900285 6 C dxz
72 1.772049 3 C s 256 -1.678208 10 C s
Vector 403 Occ=0.000000D+00 E= 2.930224D+00
MO Center= 2.2D+00, 6.0D-01, 6.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.902441 14 C s 194 3.613753 8 C s
168 2.919441 7 C pz 314 2.833028 12 C s
400 -2.498320 15 C pz 398 -2.468099 15 C px
255 -2.241948 10 C pz 72 2.209471 3 C s
426 -2.036298 16 C s 256 -1.928298 10 C s
Vector 404 Occ=0.000000D+00 E= 2.940210D+00
MO Center= -1.4D+00, -3.4D-01, -5.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.284762 6 C s 166 3.746500 7 C px
139 -3.317689 6 C pz 194 -2.926625 8 C s
573 -2.828795 22 H s 68 -2.666009 3 C s
513 2.518073 19 O s 426 -2.420954 16 C s
42 2.220698 2 C pz 137 2.152610 6 C px
Vector 405 Occ=0.000000D+00 E= 2.988806D+00
MO Center= 5.8D-01, -3.7D-02, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.942835 8 C s 39 -3.938460 2 C s
223 3.889833 9 O s 455 3.483980 17 O s
429 -3.438857 16 C pz 165 -3.178191 7 C s
397 -2.922607 15 C s 68 2.611238 3 C s
256 -2.607095 10 C s 97 -2.466891 4 C s
Vector 406 Occ=0.000000D+00 E= 3.008571D+00
MO Center= 1.0D+00, 3.9D-02, -3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -4.738126 8 C s 39 4.314714 2 C s
455 -4.306647 17 O s 223 -4.272326 9 O s
165 4.102351 7 C s 210 -3.527090 8 C dxz
429 3.406770 16 C pz 413 3.249198 15 C dxz
268 3.100432 10 C dxz 195 3.034064 8 C px
Vector 407 Occ=0.000000D+00 E= 3.010801D+00
MO Center= 3.3D+00, 5.3D-01, -6.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 11.020892 15 C s 368 -4.848013 14 C s
223 -4.528000 9 O s 593 4.006742 24 H s
255 -3.871837 10 C pz 252 -3.772990 10 C s
426 -3.193206 16 C s 371 3.092401 14 C pz
253 -3.076324 10 C px 603 2.443082 25 H s
Vector 408 Occ=0.000000D+00 E= 3.046353D+00
MO Center= -1.5D+00, -3.9D-03, 1.5D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
624 6.150631 27 H s 368 3.929483 14 C s
398 -3.919818 15 C px 426 -3.763887 16 C s
460 3.172012 17 O px 513 -2.400066 19 O s
431 -2.272759 16 C px 484 2.222975 18 O s
427 -2.109118 16 C px 170 2.045789 7 C px
Vector 409 Occ=0.000000D+00 E= 3.050760D+00
MO Center= 1.0D+00, 2.0D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.194523 9 O s 97 1.628857 4 C s
171 -1.476958 7 C py 194 1.393870 8 C s
624 -1.369195 27 H s 39 -1.220525 2 C s
210 1.211844 8 C dxz 195 -1.203543 8 C px
413 -1.197918 15 C dxz 314 1.108332 12 C s
Vector 410 Occ=0.000000D+00 E= 3.104313D+00
MO Center= -2.6D+00, -7.4D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.439732 3 C s 39 6.389194 2 C s
194 -3.836329 8 C s 136 3.599254 6 C s
573 -3.335538 22 H s 64 3.203186 3 C s
139 -3.148796 6 C pz 118 2.643414 5 H s
69 -2.607073 3 C px 97 -2.552654 4 C s
Vector 411 Occ=0.000000D+00 E= 3.118909D+00
MO Center= -4.6D-01, -2.1D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.327327 12 C s 339 3.374870 13 C s
368 -3.312816 14 C s 68 2.911423 3 C s
72 2.718045 3 C s 603 2.657051 25 H s
256 -2.628436 10 C s 583 -2.581239 23 H s
141 2.538999 6 C px 284 -2.447659 11 C pz
Vector 412 Occ=0.000000D+00 E= 3.129844D+00
MO Center= 9.4D-01, -6.7D-02, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.499990 10 C s 97 4.013613 4 C s
368 -4.023104 14 C s 583 -3.797118 23 H s
603 3.686623 25 H s 284 -3.661494 11 C pz
339 3.401496 13 C s 281 -3.324987 11 C s
340 -2.923341 13 C px 68 -2.648763 3 C s
Vector 413 Occ=0.000000D+00 E= 3.135656D+00
MO Center= 7.9D-01, 2.1D-02, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.517923 4 C s 194 -2.611338 8 C s
252 -2.617193 10 C s 281 2.422516 11 C s
284 2.294680 11 C pz 165 2.262417 7 C s
583 2.084533 23 H s 397 2.027503 15 C s
223 -1.996872 9 O s 368 1.913789 14 C s
Vector 414 Occ=0.000000D+00 E= 3.169812D+00
MO Center= -1.5D-01, -7.2D-02, 1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.128112 4 C s 199 -1.960667 8 C px
256 1.740301 10 C s 194 -1.728175 8 C s
101 -1.518172 4 C s 137 1.328532 6 C px
431 1.291943 16 C px 257 -1.197137 10 C px
170 -1.187794 7 C px 104 1.167200 4 C pz
Vector 415 Occ=0.000000D+00 E= 3.189821D+00
MO Center= 1.6D+00, 2.1D-01, -2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.782109 9 O s 39 -6.314776 2 C s
194 5.930927 8 C s 195 -3.714871 8 C px
97 -3.580829 4 C s 136 3.429591 6 C s
368 3.321016 14 C s 42 -2.814590 2 C pz
68 2.625451 3 C s 166 2.616269 7 C px
Vector 416 Occ=0.000000D+00 E= 3.217892D+00
MO Center= -1.4D-01, -1.9D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.177037 7 C pz 281 2.051639 11 C s
253 -1.875042 10 C px 427 1.812331 16 C px
573 -1.720728 22 H s 398 1.686286 15 C px
513 1.672224 19 O s 194 1.648904 8 C s
40 1.634829 2 C px 252 -1.488627 10 C s
Vector 417 Occ=0.000000D+00 E= 3.222466D+00
MO Center= 4.8D-01, -9.2D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.496424 9 O s 97 -3.714182 4 C s
136 3.190769 6 C s 281 -2.815211 11 C s
68 2.740635 3 C s 252 2.728123 10 C s
166 2.609263 7 C px 426 -2.451026 16 C s
398 -2.093011 15 C px 253 1.999356 10 C px
Vector 418 Occ=0.000000D+00 E= 3.241350D+00
MO Center= 1.7D-01, -1.1D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.170026 4 C s 136 -4.825948 6 C s
68 -4.238511 3 C s 194 -4.046105 8 C s
39 3.949979 2 C s 118 -3.376856 5 H s
42 2.495234 2 C pz 166 -2.378186 7 C px
139 1.964892 6 C pz 100 1.912113 4 C pz
Vector 419 Occ=0.000000D+00 E= 3.244894D+00
MO Center= 1.1D-01, -1.1D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.824280 4 C s 136 -3.673778 6 C s
68 -3.602819 3 C s 118 -3.341446 5 H s
194 -3.238392 8 C s 39 2.860022 2 C s
223 2.534200 9 O s 513 -2.464260 19 O s
42 2.104763 2 C pz 426 2.103701 16 C s
Vector 420 Occ=0.000000D+00 E= 3.252203D+00
MO Center= 3.9D-01, -1.9D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.928642 2 C s 136 -2.863497 6 C s
194 -2.239366 8 C s 97 2.212983 4 C s
165 1.821186 7 C s 68 -1.552532 3 C s
42 1.114653 2 C pz 53 -1.103102 2 C dxx
118 -1.097252 5 H s 69 -1.077972 3 C px
Vector 421 Occ=0.000000D+00 E= 3.260262D+00
MO Center= 6.6D-02, -4.2D-02, -4.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.192687 9 O s 136 3.300573 6 C s
97 -3.167066 4 C s 166 2.512000 7 C px
168 -2.299317 7 C pz 137 1.788790 6 C px
281 -1.689040 11 C s 141 -1.622952 6 C px
104 -1.565147 4 C pz 170 1.500140 7 C px
Vector 422 Occ=0.000000D+00 E= 3.298948D+00
MO Center= 2.4D+00, 5.1D-01, 2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 6.625993 18 O s 252 5.912374 10 C s
339 -5.106627 13 C s 281 -4.813467 11 C s
398 -3.724249 15 C px 400 3.665583 15 C pz
368 3.611269 14 C s 223 3.526850 9 O s
426 -3.526416 16 C s 310 2.987689 12 C s
Vector 423 Occ=0.000000D+00 E= 3.322051D+00
MO Center= -2.8D-01, -3.4D-01, -5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.931837 1 O s 39 3.384920 2 C s
68 -3.034910 3 C s 513 2.969845 19 O s
397 2.253959 15 C s 413 1.881015 15 C dxz
268 1.860467 10 C dxz 42 1.769947 2 C pz
181 1.764214 7 C dxz 224 -1.684334 9 O px
Vector 424 Occ=0.000000D+00 E= 3.357062D+00
MO Center= -5.7D-02, 1.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.619402 9 O s 455 -4.145301 17 O s
484 -3.257365 18 O s 542 2.877850 20 O s
68 -2.578903 3 C s 339 2.480108 13 C s
97 2.337134 4 C s 546 -2.309684 20 O s
368 2.019284 14 C s 253 1.976723 10 C px
Vector 425 Occ=0.000000D+00 E= 3.362061D+00
MO Center= 2.0D-01, -1.4D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 9.024535 16 C s 252 6.541076 10 C s
194 6.053157 8 C s 10 -4.716715 1 O s
166 -4.576648 7 C px 398 4.416680 15 C px
429 -4.437338 16 C pz 455 4.046206 17 O s
223 -3.696796 9 O s 227 -2.780779 9 O s
Vector 426 Occ=0.000000D+00 E= 3.371410D+00
MO Center= 1.4D-01, 1.6D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.874913 8 C s 199 3.513687 8 C px
223 -3.093599 9 O s 256 -2.908425 10 C s
252 -2.695579 10 C s 101 2.681738 4 C s
310 -2.615544 12 C s 542 2.563268 20 O s
546 -2.470375 20 O s 281 2.405360 11 C s
Vector 427 Occ=0.000000D+00 E= 3.392707D+00
MO Center= 6.3D-01, 1.5D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.121299 11 C s 397 4.354140 15 C s
252 -4.203409 10 C s 513 -3.617264 19 O s
455 -3.450774 17 O s 339 3.135749 13 C s
426 -3.114219 16 C s 400 -3.029367 15 C pz
253 -2.631112 10 C px 223 -2.591928 9 O s
Vector 428 Occ=0.000000D+00 E= 3.398722D+00
MO Center= -7.9D-01, -4.0D-01, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.369431 1 O s 513 -5.909312 19 O s
165 4.533410 7 C s 97 4.289489 4 C s
168 -4.274344 7 C pz 252 3.903483 10 C s
197 -3.625841 8 C pz 68 -3.552517 3 C s
194 -2.898163 8 C s 139 2.805525 6 C pz
Vector 429 Occ=0.000000D+00 E= 3.407335D+00
MO Center= 1.6D+00, 2.2D-01, -2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 2.987893 18 O s 10 2.838959 1 O s
368 2.612648 14 C s 339 -2.201814 13 C s
68 -1.788349 3 C s 136 1.602957 6 C s
371 -1.514206 14 C pz 97 -1.411799 4 C s
314 1.349458 12 C s 426 1.306508 16 C s
Vector 430 Occ=0.000000D+00 E= 3.410785D+00
MO Center= 2.8D-01, -4.9D-02, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.607610 7 C pz 10 2.591682 1 O s
141 2.365553 6 C px 368 2.304336 14 C s
104 2.247702 4 C pz 197 2.196053 8 C pz
165 -2.028419 7 C s 199 -1.946211 8 C px
136 1.930358 6 C s 139 -1.837409 6 C pz
Vector 431 Occ=0.000000D+00 E= 3.425836D+00
MO Center= 1.2D+00, 2.6D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 6.563111 18 O s 194 -4.807666 8 C s
368 4.114683 14 C s 223 -3.351273 9 O s
310 3.329509 12 C s 426 3.261029 16 C s
455 -3.214675 17 O s 168 -2.875243 7 C pz
488 -2.816559 18 O s 402 2.476058 15 C px
Vector 432 Occ=0.000000D+00 E= 3.432966D+00
MO Center= 5.4D-01, 8.6D-02, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 5.470501 17 O s 484 -5.008438 18 O s
10 4.224483 1 O s 199 -3.599070 8 C px
194 -3.404681 8 C s 368 -3.378428 14 C s
314 -3.320921 12 C s 398 3.049423 15 C px
256 2.936863 10 C s 513 2.945762 19 O s
Vector 433 Occ=0.000000D+00 E= 3.449320D+00
MO Center= 1.2D+00, 2.0D-02, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.400552 12 C s 397 -5.340672 15 C s
194 -4.013749 8 C s 484 3.695967 18 O s
223 -3.332110 9 O s 255 3.138419 10 C pz
314 -3.007567 12 C s 400 3.013787 15 C pz
168 -2.983039 7 C pz 197 -2.703064 8 C pz
Vector 434 Occ=0.000000D+00 E= 3.457985D+00
MO Center= 1.4D+00, 1.5D-01, -3.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.534173 4 C s 455 3.006237 17 O s
199 -2.602371 8 C px 136 -2.135464 6 C s
314 -2.100908 12 C s 256 1.927782 10 C s
397 -1.917649 15 C s 542 -1.880198 20 O s
10 1.699239 1 O s 429 -1.545317 16 C pz
Vector 435 Occ=0.000000D+00 E= 3.458991D+00
MO Center= 3.0D-01, -2.6D-02, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.958023 7 C s 397 4.936526 15 C s
97 -4.342063 4 C s 484 -3.921155 18 O s
197 -3.343253 8 C pz 223 -2.731241 9 O s
310 -2.740095 12 C s 136 2.464731 6 C s
168 -2.467190 7 C pz 371 2.382439 14 C pz
Vector 436 Occ=0.000000D+00 E= 3.474678D+00
MO Center= 1.7D+00, 2.9D-01, -1.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 3.361051 12 C px 343 -3.198120 13 C s
256 3.046188 10 C s 223 2.867790 9 O s
484 -2.785044 18 O s 285 2.707681 11 C s
314 -2.560354 12 C s 281 -2.495120 11 C s
165 2.209255 7 C s 286 2.132838 11 C px
Vector 437 Occ=0.000000D+00 E= 3.480845D+00
MO Center= -5.6D-02, -1.7D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.626544 4 C s 10 4.523135 1 O s
194 -3.818671 8 C s 136 -3.013759 6 C s
71 -2.966784 3 C pz 68 -2.802648 3 C s
455 2.757473 17 O s 39 2.395249 2 C s
199 -2.381637 8 C px 42 2.343215 2 C pz
Vector 438 Occ=0.000000D+00 E= 3.490122D+00
MO Center= 1.0D+00, 1.4D-01, -3.4D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 6.079056 15 C s 223 -5.003379 9 O s
455 -4.441234 17 O s 255 -3.085327 10 C pz
165 2.822161 7 C s 194 -2.660629 8 C s
168 -2.574016 7 C pz 136 -2.264366 6 C s
195 2.223596 8 C px 513 -2.164164 19 O s
Vector 439 Occ=0.000000D+00 E= 3.506730D+00
MO Center= 5.8D-01, -4.6D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.680461 15 C s 223 -4.346486 9 O s
310 -4.344934 12 C s 368 3.269318 14 C s
255 -2.513858 10 C pz 284 2.060357 11 C pz
426 -1.923901 16 C s 97 1.831437 4 C s
583 1.699062 23 H s 288 1.479061 11 C pz
Vector 440 Occ=0.000000D+00 E= 3.518187D+00
MO Center= -3.5D-01, -2.8D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.789141 8 C s 310 3.317301 12 C s
165 2.722325 7 C s 397 -2.724829 15 C s
368 2.594248 14 C s 40 -2.312278 2 C px
542 2.292653 20 O s 339 -2.086456 13 C s
97 -1.958883 4 C s 181 -1.935835 7 C dxz
Vector 441 Occ=0.000000D+00 E= 3.530543D+00
MO Center= 2.8D+00, 4.8D-01, -4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.524095 10 C s 284 -3.443584 11 C pz
97 3.347204 4 C s 368 -2.992212 14 C s
583 -2.812934 23 H s 340 -2.727576 13 C px
344 -2.549481 13 C px 371 2.558457 14 C pz
603 2.463815 25 H s 604 2.176139 25 H s
Vector 442 Occ=0.000000D+00 E= 3.536792D+00
MO Center= -2.2D-01, -1.6D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.286372 2 C s 223 -5.223304 9 O s
194 -4.988588 8 C s 252 -4.206390 10 C s
165 4.086271 7 C s 195 4.022800 8 C px
42 3.745477 2 C pz 455 -3.679313 17 O s
542 3.685908 20 O s 10 3.326207 1 O s
Vector 443 Occ=0.000000D+00 E= 3.541350D+00
MO Center= -2.2D-01, 1.4D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.520309 4 C s 426 6.319171 16 C s
136 -5.725355 6 C s 339 4.785137 13 C s
252 -4.588605 10 C s 166 -4.446251 7 C px
542 -4.264555 20 O s 368 -4.079257 14 C s
68 -3.933248 3 C s 398 3.711869 15 C px
Vector 444 Occ=0.000000D+00 E= 3.554739D+00
MO Center= 2.1D-01, -2.8D-01, -8.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.062104 9 O s 252 5.768286 10 C s
310 4.818462 12 C s 97 -4.543368 4 C s
339 -4.531577 13 C s 68 4.297113 3 C s
281 -4.142194 11 C s 368 3.831542 14 C s
10 -3.772368 1 O s 39 -3.143015 2 C s
Vector 445 Occ=0.000000D+00 E= 3.562500D+00
MO Center= -2.7D-01, -2.9D-02, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.622924 2 C s 455 3.340176 17 O s
223 -3.104320 9 O s 166 -2.891923 7 C px
429 -2.673272 16 C pz 368 -2.556633 14 C s
10 2.458470 1 O s 310 -2.369190 12 C s
546 -2.260344 20 O s 513 -2.196750 19 O s
Vector 446 Occ=0.000000D+00 E= 3.575965D+00
MO Center= 1.4D+00, 2.5D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 5.934440 13 C s 455 5.398147 17 O s
194 4.186872 8 C s 343 -3.691603 13 C s
429 -3.508065 16 C pz 166 -3.233217 7 C px
252 -3.131927 10 C s 513 -3.008433 19 O s
257 2.986281 10 C px 285 2.774288 11 C s
Vector 447 Occ=0.000000D+00 E= 3.578400D+00
MO Center= 6.9D-02, -1.1D-01, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.269369 13 C s 455 3.147075 17 O s
368 -3.093588 14 C s 252 -2.360660 10 C s
429 -2.348092 16 C pz 68 2.128598 3 C s
118 -2.064081 5 H s 398 2.043695 15 C px
40 2.026943 2 C px 542 1.883211 20 O s
Vector 448 Occ=0.000000D+00 E= 3.580123D+00
MO Center= -1.2D-02, -6.4D-03, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.587215 16 C s 166 -5.891863 7 C px
455 5.670792 17 O s 398 5.420298 15 C px
429 -5.428951 16 C pz 368 -4.875557 14 C s
68 4.727702 3 C s 371 4.068249 14 C pz
484 -3.482745 18 O s 542 3.466408 20 O s
Vector 449 Occ=0.000000D+00 E= 3.584374D+00
MO Center= -6.5D-01, -4.0D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -4.608136 13 C s 310 4.563685 12 C s
68 3.396143 3 C s 368 3.214572 14 C s
455 -3.205103 17 O s 194 -2.919822 8 C s
72 -2.857454 3 C s 426 2.806358 16 C s
141 -2.697583 6 C px 314 -2.652333 12 C s
Vector 450 Occ=0.000000D+00 E= 3.615997D+00
MO Center= 2.0D-01, 4.9D-02, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.675769 4 C s 136 -3.685184 6 C s
252 -3.629624 10 C s 400 -3.135008 15 C pz
281 2.586617 11 C s 223 -2.522287 9 O s
68 -2.389976 3 C s 255 -2.357055 10 C pz
397 2.317638 15 C s 310 -2.140039 12 C s
Vector 451 Occ=0.000000D+00 E= 3.620459D+00
MO Center= 4.6D-01, 3.8D-02, 4.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.296052 10 C s 400 5.589718 15 C pz
426 -4.298419 16 C s 223 3.814488 9 O s
398 -3.524577 15 C px 371 -3.200057 14 C pz
255 2.978349 10 C pz 165 2.607483 7 C s
397 -2.263648 15 C s 68 -2.181644 3 C s
Vector 452 Occ=0.000000D+00 E= 3.628932D+00
MO Center= -6.9D-01, -3.1D-01, -2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -2.733626 15 C s 68 2.707554 3 C s
339 -2.318630 13 C s 97 -2.288375 4 C s
513 -1.865625 19 O s 542 -1.873825 20 O s
310 1.831022 12 C s 39 -1.766957 2 C s
255 1.634516 10 C pz 42 -1.602854 2 C pz
Vector 453 Occ=0.000000D+00 E= 3.638076D+00
MO Center= -6.4D-01, -1.7D-01, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.043484 11 C s 397 3.885523 15 C s
542 3.346521 20 O s 310 -2.929906 12 C s
252 -2.828597 10 C s 400 -2.536541 15 C pz
398 2.493364 15 C px 253 -2.310283 10 C px
371 2.193144 14 C pz 339 2.119574 13 C s
Vector 454 Occ=0.000000D+00 E= 3.653799D+00
MO Center= -6.1D-03, -1.9D-01, -4.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.047479 10 C s 281 -6.342257 11 C s
165 -5.107037 7 C s 397 -4.876951 15 C s
194 4.746073 8 C s 310 4.700720 12 C s
400 3.643647 15 C pz 429 -3.331316 16 C pz
339 -3.252500 13 C s 168 2.764492 7 C pz
Vector 455 Occ=0.000000D+00 E= 3.667234D+00
MO Center= 1.0D+00, 5.2D-02, -3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.308954 12 C s 281 3.076234 11 C s
429 -2.675193 16 C pz 223 -2.618173 9 O s
252 2.470802 10 C s 513 -2.470809 19 O s
368 -2.436489 14 C s 398 2.423041 15 C px
455 2.355426 17 O s 253 -2.171083 10 C px
Vector 456 Occ=0.000000D+00 E= 3.677360D+00
MO Center= 9.4D-01, 9.4D-02, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 9.922145 12 C s 281 -8.430426 11 C s
339 -7.432479 13 C s 252 6.815492 10 C s
311 -5.004144 12 C px 284 -4.237568 11 C pz
397 -4.171348 15 C s 368 4.110612 14 C s
136 3.799382 6 C s 194 -3.561325 8 C s
Vector 457 Occ=0.000000D+00 E= 3.685009D+00
MO Center= 1.1D+00, 1.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.720336 12 C s 339 -3.142024 13 C s
194 -3.014916 8 C s 281 -2.573971 11 C s
426 2.449979 16 C s 368 2.424468 14 C s
168 -2.376151 7 C pz 39 2.245005 2 C s
314 2.126189 12 C s 397 -1.966251 15 C s
Vector 458 Occ=0.000000D+00 E= 3.689503D+00
MO Center= 2.3D+00, 3.8D-01, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 7.681426 12 C s 339 -5.888862 13 C s
281 -5.742685 11 C s 368 4.842660 14 C s
194 -4.638449 8 C s 311 -3.245423 12 C px
165 3.191794 7 C s 314 3.159736 12 C s
168 -3.046593 7 C pz 284 -2.939973 11 C pz
Vector 459 Occ=0.000000D+00 E= 3.705339D+00
MO Center= 1.7D-01, -4.6D-02, -2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.621444 10 C s 368 -5.171097 14 C s
168 -5.025571 7 C pz 400 4.869340 15 C pz
513 -4.157894 19 O s 426 4.102688 16 C s
429 -3.196572 16 C pz 398 3.144230 15 C px
427 -3.105601 16 C px 139 2.947435 6 C pz
Vector 460 Occ=0.000000D+00 E= 3.710895D+00
MO Center= -9.5D-01, -3.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.512149 4 C s 165 3.303725 7 C s
68 -3.190866 3 C s 139 2.910363 6 C pz
194 -2.804516 8 C s 136 -2.753037 6 C s
98 2.362961 4 C px 168 -2.225630 7 C pz
39 2.068135 2 C s 368 -1.808796 14 C s
Vector 461 Occ=0.000000D+00 E= 3.719695D+00
MO Center= 8.2D-01, 5.7D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -6.628136 16 C s 397 6.205194 15 C s
429 5.456759 16 C pz 165 5.429052 7 C s
252 -4.944309 10 C s 398 -4.810859 15 C px
339 4.538618 13 C s 310 -4.198360 12 C s
455 -4.080724 17 O s 166 2.867025 7 C px
Vector 462 Occ=0.000000D+00 E= 3.736658D+00
MO Center= 1.8D-01, -8.1D-02, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.311428 10 C s 194 5.482419 8 C s
166 5.205115 7 C px 136 4.487154 6 C s
368 -4.240419 14 C s 165 -3.503741 7 C s
97 -3.370600 4 C s 426 -3.358004 16 C s
513 3.121495 19 O s 139 -3.004025 6 C pz
Vector 463 Occ=0.000000D+00 E= 3.740863D+00
MO Center= 8.8D-01, 7.6D-02, -1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.864879 7 C s 455 -2.481836 17 O s
429 2.145696 16 C pz 97 2.056604 4 C s
168 -1.872767 7 C pz 194 -1.744278 8 C s
398 -1.670507 15 C px 397 1.623285 15 C s
426 -1.544427 16 C s 197 -1.491956 8 C pz
Vector 464 Occ=0.000000D+00 E= 3.743059D+00
MO Center= -2.0D-01, -1.5D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.159633 8 C s 310 4.965909 12 C s
136 -4.630645 6 C s 281 -4.109633 11 C s
397 -4.020253 15 C s 368 3.925652 14 C s
168 3.604602 7 C pz 339 -3.419841 13 C s
252 3.313876 10 C s 427 3.036195 16 C px
Vector 465 Occ=0.000000D+00 E= 3.755948D+00
MO Center= 1.4D-01, 3.2D-02, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.289297 7 C s 136 -3.577579 6 C s
368 3.259260 14 C s 137 -3.215221 6 C px
39 -2.913525 2 C s 398 -2.918110 15 C px
166 -2.405369 7 C px 513 -2.007050 19 O s
69 1.929764 3 C px 426 -1.928439 16 C s
Vector 466 Occ=0.000000D+00 E= 3.764489D+00
MO Center= -4.3D-01, -2.6D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.922022 7 C s 168 -5.369726 7 C pz
197 -5.265979 8 C pz 194 -4.053198 8 C s
223 -3.876657 9 O s 195 3.657760 8 C px
314 3.127212 12 C s 136 -3.097655 6 C s
310 -2.965851 12 C s 139 2.871517 6 C pz
Vector 467 Occ=0.000000D+00 E= 3.787730D+00
MO Center= -1.5D-01, -2.0D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -6.168181 15 C px 39 5.896390 2 C s
368 5.636458 14 C s 426 -5.282343 16 C s
429 4.619988 16 C pz 455 -4.641791 17 O s
397 4.071672 15 C s 371 -3.712335 14 C pz
255 -3.548130 10 C pz 68 -3.460092 3 C s
Vector 468 Occ=0.000000D+00 E= 3.794155D+00
MO Center= 6.2D-01, 5.3D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.304287 7 C s 39 6.994484 2 C s
194 -6.281427 8 C s 281 5.480635 11 C s
68 -5.243928 3 C s 195 5.107623 8 C px
223 -4.871118 9 O s 168 -4.274651 7 C pz
42 4.112625 2 C pz 252 -4.129078 10 C s
Vector 469 Occ=0.000000D+00 E= 3.807922D+00
MO Center= -1.5D+00, -6.2D-01, -6.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.461252 11 C s 310 -4.870447 12 C s
368 -4.808183 14 C s 397 4.342253 15 C s
339 4.046712 13 C s 39 -3.874019 2 C s
194 -3.677425 8 C s 68 3.431040 3 C s
398 3.407869 15 C px 253 -3.223600 10 C px
Vector 470 Occ=0.000000D+00 E= 3.813427D+00
MO Center= -8.0D-01, -4.1D-01, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.717552 2 C s 166 -3.525532 7 C px
195 3.278119 8 C px 197 3.250734 8 C pz
252 -3.051724 10 C s 339 2.941157 13 C s
397 2.879336 15 C s 168 2.844417 7 C pz
136 -2.424471 6 C s 310 -2.252179 12 C s
Vector 471 Occ=0.000000D+00 E= 3.829681D+00
MO Center= 3.3D-01, -1.3D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.812359 8 C s 39 -5.676780 2 C s
397 -5.361737 15 C s 368 5.033629 14 C s
168 4.050179 7 C pz 97 -3.737439 4 C s
223 3.734982 9 O s 136 -3.646338 6 C s
426 -3.062316 16 C s 195 -2.921989 8 C px
Vector 472 Occ=0.000000D+00 E= 3.847223D+00
MO Center= 7.2D-03, 6.3D-02, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.599316 7 C s 368 3.044324 14 C s
118 -2.361602 5 H s 426 -2.261901 16 C s
97 -2.097826 4 C s 252 1.807426 10 C s
339 -1.676955 13 C s 371 -1.674878 14 C pz
546 1.677546 20 O s 199 -1.662597 8 C px
Vector 473 Occ=0.000000D+00 E= 3.849772D+00
MO Center= -4.7D-03, -5.4D-02, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 4.749348 15 C s 426 -3.437668 16 C s
398 -2.921199 15 C px 223 2.669998 9 O s
339 2.545522 13 C s 252 -2.445183 10 C s
429 2.310059 16 C pz 455 -2.286832 17 O s
368 -2.140949 14 C s 340 -1.934363 13 C px
Vector 474 Occ=0.000000D+00 E= 3.857131D+00
MO Center= 7.0D-01, 1.9D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.897188 11 C s 194 -4.083547 8 C s
310 -3.408047 12 C s 165 3.380227 7 C s
314 -3.057830 12 C s 256 2.958894 10 C s
72 -2.474384 3 C s 223 2.484263 9 O s
339 2.435976 13 C s 255 2.315452 10 C pz
Vector 475 Occ=0.000000D+00 E= 3.869018D+00
MO Center= -5.5D-01, -4.3D-02, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.110248 11 C s 368 -2.875153 14 C s
398 2.859675 15 C px 426 2.378858 16 C s
253 -2.121681 10 C px 310 -2.056916 12 C s
194 -2.016815 8 C s 255 1.940617 10 C pz
195 -1.780386 8 C px 268 -1.733565 10 C dxz
Vector 476 Occ=0.000000D+00 E= 3.874802D+00
MO Center= 1.8D-01, -5.0D-02, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.103413 8 C s 39 4.640182 2 C s
136 -3.653898 6 C s 397 3.567531 15 C s
165 2.869156 7 C s 139 2.622397 6 C pz
42 2.528684 2 C pz 195 2.386563 8 C px
255 -2.183016 10 C pz 97 2.072008 4 C s
Vector 477 Occ=0.000000D+00 E= 3.888914D+00
MO Center= 1.9D-01, 1.2D-01, 4.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 16.138765 16 C s 398 11.599886 15 C px
166 -10.342772 7 C px 429 -9.971630 16 C pz
136 -8.857785 6 C s 455 7.110498 17 O s
368 -7.024292 14 C s 223 -5.352606 9 O s
371 5.091766 14 C pz 397 -5.018601 15 C s
Vector 478 Occ=0.000000D+00 E= 3.896648D+00
MO Center= -6.4D-01, -2.5D-01, 6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.922253 2 C s 68 -1.920237 3 C s
42 1.853514 2 C pz 314 -1.757846 12 C s
10 1.681805 1 O s 69 -1.682760 3 C px
194 -1.558583 8 C s 426 -1.546609 16 C s
513 1.449542 19 O s 256 1.429032 10 C s
Vector 479 Occ=0.000000D+00 E= 3.912298D+00
MO Center= 4.1D-01, 8.9D-02, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 10.237633 15 C s 252 -7.616754 10 C s
426 -5.485178 16 C s 281 5.430194 11 C s
165 4.866077 7 C s 310 -4.778588 12 C s
339 4.753250 13 C s 368 -4.631547 14 C s
340 -3.384750 13 C px 513 -3.282053 19 O s
Vector 480 Occ=0.000000D+00 E= 3.916757D+00
MO Center= -4.0D-01, -1.1D-01, -3.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 7.206118 16 C s 398 6.050051 15 C px
368 -5.649048 14 C s 165 -4.006348 7 C s
310 -3.736486 12 C s 429 -3.717422 16 C pz
371 3.693384 14 C pz 281 3.632374 11 C s
339 3.001208 13 C s 455 2.730724 17 O s
Vector 481 Occ=0.000000D+00 E= 3.928103D+00
MO Center= 1.2D+00, 1.5D-01, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.380722 8 C s 593 3.778187 24 H s
223 3.702565 9 O s 165 -3.680831 7 C s
281 -3.529710 11 C s 583 -3.390028 23 H s
324 -3.280191 12 C dxx 300 3.044868 11 C dzz
603 -2.890830 25 H s 339 -2.811616 13 C s
Vector 482 Occ=0.000000D+00 E= 3.941207D+00
MO Center= 1.9D-01, -1.0D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.240778 11 C s 166 5.803521 7 C px
252 -4.497195 10 C s 339 4.482230 13 C s
368 -4.264301 14 C s 310 -4.201061 12 C s
397 4.172409 15 C s 136 3.723048 6 C s
314 -3.727726 12 C s 253 -3.261212 10 C px
Vector 483 Occ=0.000000D+00 E= 3.952891D+00
MO Center= 1.5D+00, 3.9D-01, 6.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -3.825728 7 C px 195 3.715402 8 C px
39 3.609001 2 C s 136 -3.076220 6 C s
168 -2.805514 7 C pz 194 -2.806749 8 C s
427 -2.640721 16 C px 252 2.561796 10 C s
426 2.154141 16 C s 400 1.892431 15 C pz
Vector 484 Occ=0.000000D+00 E= 3.971250D+00
MO Center= -4.8D-02, -3.3D-01, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 6.811238 15 C s 426 6.561133 16 C s
368 -6.207022 14 C s 339 6.135445 13 C s
166 -6.049305 7 C px 310 -4.674010 12 C s
326 4.100236 12 C dxz 227 -3.819802 9 O s
136 -3.713468 6 C s 281 3.651418 11 C s
Vector 485 Occ=0.000000D+00 E= 3.980436D+00
MO Center= -1.1D+00, -1.7D-01, 4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.536211 15 C s 339 3.896446 13 C s
368 -3.858027 14 C s 281 3.623207 11 C s
136 2.832820 6 C s 310 -2.783135 12 C s
166 2.735769 7 C px 252 -2.298844 10 C s
326 2.300964 12 C dxz 195 -2.229502 8 C px
Vector 486 Occ=0.000000D+00 E= 3.992081D+00
MO Center= -8.3D-01, -5.1D-01, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.839709 7 C px 397 4.842147 15 C s
39 4.077059 2 C s 68 -3.810255 3 C s
227 -3.322972 9 O s 136 2.989240 6 C s
199 2.932278 8 C px 255 -2.811884 10 C pz
400 -2.782605 15 C pz 326 2.601986 12 C dxz
Vector 487 Occ=0.000000D+00 E= 4.003890D+00
MO Center= -1.4D+00, -4.3D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 10.751740 14 C s 281 -9.721394 11 C s
339 -9.023831 13 C s 310 7.857772 12 C s
397 -7.892725 15 C s 398 -5.360408 15 C px
253 5.138630 10 C px 194 4.666095 8 C s
252 4.404371 10 C s 314 4.271870 12 C s
Vector 488 Occ=0.000000D+00 E= 4.021561D+00
MO Center= -7.2D-01, 1.2D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.454533 8 C s 166 6.020985 7 C px
426 -4.996511 16 C s 39 -4.528590 2 C s
427 4.241298 16 C px 168 4.015696 7 C pz
195 -3.706404 8 C px 136 3.476231 6 C s
368 3.462720 14 C s 339 -3.202305 13 C s
Vector 489 Occ=0.000000D+00 E= 4.046184D+00
MO Center= -2.2D+00, 2.4D-02, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.483120 6 C s 252 4.790126 10 C s
368 4.741224 14 C s 426 -4.272014 16 C s
165 -3.782841 7 C s 398 -3.686787 15 C px
281 -3.133709 11 C s 339 -2.916391 13 C s
397 -2.807358 15 C s 223 2.706914 9 O s
Vector 490 Occ=0.000000D+00 E= 4.051156D+00
MO Center= 2.8D+00, 4.5D-01, -6.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 12.341831 10 C s 397 -11.502200 15 C s
368 8.557987 14 C s 281 -6.907407 11 C s
339 -6.636315 13 C s 310 5.723431 12 C s
398 -4.926774 15 C px 400 4.300172 15 C pz
371 -4.176672 14 C pz 255 3.896769 10 C pz
Vector 491 Occ=0.000000D+00 E= 4.053197D+00
MO Center= 1.7D+00, 4.4D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.030739 10 C s 397 -12.500608 15 C s
368 9.131218 14 C s 281 -7.708896 11 C s
339 -7.153292 13 C s 310 6.433191 12 C s
398 -5.367349 15 C px 194 -4.594146 8 C s
400 4.588191 15 C pz 371 -4.533410 14 C pz
Vector 492 Occ=0.000000D+00 E= 4.074910D+00
MO Center= -1.4D+00, 1.9D-02, 6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 4.663541 16 C s 252 3.035196 10 C s
197 -2.626489 8 C pz 227 -2.551157 9 O s
397 -2.456112 15 C s 165 -2.419005 7 C s
223 -2.305143 9 O s 136 2.052567 6 C s
168 -2.056298 7 C pz 194 1.965917 8 C s
Vector 493 Occ=0.000000D+00 E= 4.091109D+00
MO Center= 3.9D+00, 7.4D-01, -3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 2.474860 16 C s 223 -0.971151 9 O s
397 -0.948133 15 C s 197 -0.893539 8 C pz
168 -0.860151 7 C pz 165 -0.818046 7 C s
607 -0.803651 25 H py 227 -0.791262 9 O s
252 0.793402 10 C s 610 0.744719 25 H py
Vector 494 Occ=0.000000D+00 E= 4.097862D+00
MO Center= -6.9D-01, -1.7D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.587992 16 C s 223 -4.331504 9 O s
400 -3.684693 15 C pz 255 -3.624055 10 C pz
165 -3.369547 7 C s 194 3.216520 8 C s
398 3.196892 15 C px 137 3.086036 6 C px
152 -3.085681 6 C dxz 368 -2.960187 14 C s
Vector 495 Occ=0.000000D+00 E= 4.104336D+00
MO Center= -8.6D-01, -2.5D-01, -9.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.942402 14 C s 281 -6.794933 11 C s
252 6.565812 10 C s 310 6.564394 12 C s
426 -6.211542 16 C s 397 -5.871002 15 C s
398 -5.880466 15 C px 194 -5.832210 8 C s
339 -5.855477 13 C s 165 4.182762 7 C s
Vector 496 Occ=0.000000D+00 E= 4.119943D+00
MO Center= 3.0D+00, 6.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -3.838477 16 C s 165 3.741922 7 C s
400 -3.512135 15 C pz 429 3.275384 16 C pz
252 -3.075254 10 C s 199 2.722015 8 C px
398 -2.619058 15 C px 255 -2.565968 10 C pz
397 2.481213 15 C s 346 2.447555 13 C pz
Vector 497 Occ=0.000000D+00 E= 4.123315D+00
MO Center= 3.3D+00, 4.1D-01, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 2.920069 16 C s 398 2.290331 15 C px
368 -2.199583 14 C s 429 -2.177711 16 C pz
165 -1.706664 7 C s 281 1.530341 11 C s
166 -1.505143 7 C px 484 -1.418226 18 O s
400 1.342264 15 C pz 253 -1.275414 10 C px
Vector 498 Occ=0.000000D+00 E= 4.130374D+00
MO Center= -5.6D-01, -1.6D-01, -2.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.984123 8 C s 252 5.006453 10 C s
281 -4.042606 11 C s 166 -4.011620 7 C px
368 3.866659 14 C s 310 3.778384 12 C s
227 -3.478533 9 O s 397 -3.363240 15 C s
223 -3.335202 9 O s 339 -3.217311 13 C s
Vector 499 Occ=0.000000D+00 E= 4.149541D+00
MO Center= -1.2D+00, -2.5D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.127562 7 C s 397 4.122494 15 C s
136 -4.066793 6 C s 400 -3.697112 15 C pz
194 -3.658404 8 C s 255 -3.564187 10 C pz
252 -3.221017 10 C s 427 2.747176 16 C px
97 2.677151 4 C s 426 -2.510961 16 C s
Vector 500 Occ=0.000000D+00 E= 4.163088D+00
MO Center= 1.9D-01, -1.7D-02, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.685915 12 C s 397 -3.936351 15 C s
339 -3.122919 13 C s 593 3.137359 24 H s
306 -2.899813 12 C s 252 2.702705 10 C s
197 -2.686714 8 C pz 223 -2.698101 9 O s
168 -2.557986 7 C pz 368 2.474034 14 C s
Vector 501 Occ=0.000000D+00 E= 4.189337D+00
MO Center= -1.1D+00, -1.4D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.514862 12 C s 252 5.254982 10 C s
368 4.667429 14 C s 339 -4.550183 13 C s
397 -4.227697 15 C s 281 -3.823117 11 C s
97 -2.617985 4 C s 335 2.616641 13 C s
593 2.614252 24 H s 306 -2.599923 12 C s
Vector 502 Occ=0.000000D+00 E= 4.194417D+00
MO Center= 1.1D+00, 1.2D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 3.133332 16 C s 184 -2.643387 7 C dzz
166 -2.628782 7 C px 593 2.626167 24 H s
306 -2.168097 12 C s 190 2.114490 8 C s
324 -2.082042 12 C dxx 339 2.077908 13 C s
197 2.033041 8 C pz 152 1.894536 6 C dxz
Vector 503 Occ=0.000000D+00 E= 4.197732D+00
MO Center= -1.2D+00, -6.9D-01, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.783142 7 C s 397 6.559364 15 C s
197 -3.828337 8 C pz 223 -3.765579 9 O s
168 -2.988632 7 C pz 400 -2.867174 15 C pz
368 -2.650492 14 C s 194 -2.504128 8 C s
255 -2.408611 10 C pz 426 -2.411361 16 C s
Vector 504 Occ=0.000000D+00 E= 4.216764D+00
MO Center= -1.4D+00, -4.6D-01, -4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.181374 2 C s 368 -5.966899 14 C s
165 -4.649229 7 C s 97 4.431290 4 C s
194 -3.959385 8 C s 197 3.900301 8 C pz
398 3.823087 15 C px 40 3.717259 2 C px
310 -3.214217 12 C s 213 3.062015 8 C dzz
Vector 505 Occ=0.000000D+00 E= 4.217691D+00
MO Center= 2.3D-01, -1.6D-01, -4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 9.996231 15 C s 165 5.012711 7 C s
281 3.715618 11 C s 314 -3.722817 12 C s
252 -3.685230 10 C s 256 3.472357 10 C s
168 -3.402157 7 C pz 583 3.251722 23 H s
368 -3.201100 14 C s 300 -3.093185 11 C dzz
Vector 506 Occ=0.000000D+00 E= 4.260069D+00
MO Center= 2.0D+00, 3.7D-01, -3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.254253 11 C s 310 -4.048178 12 C s
583 3.764893 23 H s 355 3.586555 13 C dxz
277 -3.439316 11 C s 199 3.403556 8 C px
603 -3.197055 25 H s 300 -3.082535 11 C dzz
343 -2.479740 13 C s 295 -2.316950 11 C dxx
Vector 507 Occ=0.000000D+00 E= 4.271150D+00
MO Center= 1.2D+00, 5.9D-02, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 10.343292 12 C s 281 -8.211485 11 C s
339 -8.147200 13 C s 397 -8.083254 15 C s
252 6.501344 10 C s 368 5.153166 14 C s
603 -4.166212 25 H s 335 4.083035 13 C s
353 3.805410 13 C dxx 306 -3.582126 12 C s
Vector 508 Occ=0.000000D+00 E= 4.273801D+00
MO Center= -5.6D-03, -1.8D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.751988 8 C s 165 -4.154958 7 C s
195 -4.083702 8 C px 223 3.997508 9 O s
39 -3.863453 2 C s 136 3.752262 6 C s
166 2.989148 7 C px 426 -2.992025 16 C s
339 -2.910151 13 C s 168 2.527623 7 C pz
Vector 509 Occ=0.000000D+00 E= 4.300383D+00
MO Center= -2.4D-02, -1.1D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.562906 13 C s 165 6.355773 7 C s
310 -6.143749 12 C s 368 -5.153259 14 C s
179 -3.430529 7 C dxx 161 -3.292695 7 C s
281 3.290790 11 C s 68 -3.055050 3 C s
197 -2.905359 8 C pz 573 -2.805998 22 H s
Vector 510 Occ=0.000000D+00 E= 4.316594D+00
MO Center= -1.8D+00, -3.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.357308 7 C s 136 -7.581011 6 C s
39 7.227320 2 C s 310 5.421094 12 C s
339 -5.437353 13 C s 281 -5.036117 11 C s
194 -4.760830 8 C s 426 -3.901115 16 C s
68 -3.842752 3 C s 368 3.157108 14 C s
Vector 511 Occ=0.000000D+00 E= 4.331228D+00
MO Center= -2.0D+00, -4.5D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -4.375292 8 C s 136 4.239240 6 C s
310 3.434787 12 C s 39 2.783695 2 C s
281 -2.741947 11 C s 397 2.333803 15 C s
339 -2.134231 13 C s 427 -2.039657 16 C px
168 -2.016936 7 C pz 277 1.813566 11 C s
Vector 512 Occ=0.000000D+00 E= 4.342593D+00
MO Center= -2.4D-01, 6.9D-02, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.844029 6 C s 97 -4.246775 4 C s
181 -3.208023 7 C dxz 411 2.986962 15 C dxx
166 2.948848 7 C px 397 2.955201 15 C s
371 2.862429 14 C pz 168 -2.807274 7 C pz
210 -2.706143 8 C dxz 165 -2.662863 7 C s
Vector 513 Occ=0.000000D+00 E= 4.363648D+00
MO Center= 6.2D-01, 1.7D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.140927 7 C s 194 -5.756565 8 C s
368 5.238982 14 C s 39 3.212871 2 C s
339 -2.916644 13 C s 300 2.667198 11 C dzz
583 -2.676007 23 H s 326 2.534435 12 C dxz
268 -2.465959 10 C dxz 199 -2.387323 8 C px
Vector 514 Occ=0.000000D+00 E= 4.384414D+00
MO Center= -5.3D-01, -7.0D-01, -1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.253538 8 C s 165 -3.407991 7 C s
39 -3.164647 2 C s 310 2.783879 12 C s
168 2.685465 7 C pz 139 -2.559580 6 C pz
68 2.464192 3 C s 10 -2.260606 1 O s
42 -2.142314 2 C pz 513 2.104971 19 O s
Vector 515 Occ=0.000000D+00 E= 4.393359D+00
MO Center= 3.1D-01, -3.5D-02, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.820431 4 C s 339 4.400113 13 C s
136 -4.037623 6 C s 314 -3.236279 12 C s
71 -2.749608 3 C pz 313 -2.625030 12 C pz
199 -2.554771 8 C px 371 2.472785 14 C pz
197 2.421399 8 C pz 256 2.302930 10 C s
Vector 516 Occ=0.000000D+00 E= 4.401479D+00
MO Center= -3.2D-01, 3.9D-03, -8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.125064 2 C s 68 -6.762628 3 C s
252 4.580204 10 C s 310 3.174217 12 C s
440 -3.016951 16 C dxx 136 -2.996718 6 C s
368 -2.914511 14 C s 184 2.800181 7 C dzz
194 -2.668237 8 C s 342 2.626164 13 C pz
Vector 517 Occ=0.000000D+00 E= 4.410285D+00
MO Center= -1.4D+00, 2.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.522553 12 C s 72 3.346672 3 C s
97 3.153675 4 C s 256 -2.713864 10 C s
71 -2.525944 3 C pz 68 -2.444535 3 C s
194 -2.340864 8 C s 339 -2.266063 13 C s
199 2.193214 8 C px 42 2.138590 2 C pz
Vector 518 Occ=0.000000D+00 E= 4.425739D+00
MO Center= -1.7D-01, -7.8D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.145438 8 C s 39 -7.329232 2 C s
68 4.607310 3 C s 136 -4.607635 6 C s
252 4.248430 10 C s 165 3.584690 7 C s
281 -3.393747 11 C s 310 3.329234 12 C s
137 -3.148118 6 C px 168 2.879082 7 C pz
Vector 519 Occ=0.000000D+00 E= 4.430171D+00
MO Center= 4.1D-02, -4.0D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.398253 8 C s 197 5.006636 8 C pz
282 4.716600 11 C px 168 4.633226 7 C pz
255 -4.627158 10 C pz 40 4.260074 2 C px
253 3.742683 10 C px 400 -3.456004 15 C pz
281 -3.268203 11 C s 313 3.199748 12 C pz
Vector 520 Occ=0.000000D+00 E= 4.436957D+00
MO Center= 3.2D-01, 9.2D-02, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.340228 2 C s 368 5.537342 14 C s
194 -5.472727 8 C s 68 -4.514895 3 C s
252 -4.399516 10 C s 413 4.009269 15 C dxz
165 3.466584 7 C s 282 -2.829723 11 C px
342 -2.819937 13 C pz 513 -2.762699 19 O s
Vector 521 Occ=0.000000D+00 E= 4.447082D+00
MO Center= 8.5D-02, 4.3D-02, -8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 5.617908 16 C s 252 -5.329474 10 C s
97 5.055090 4 C s 194 -4.801180 8 C s
314 4.079712 12 C s 397 -4.004845 15 C s
255 3.155798 10 C pz 139 2.982469 6 C pz
593 2.926179 24 H s 281 2.908380 11 C s
Vector 522 Occ=0.000000D+00 E= 4.460830D+00
MO Center= 7.7D-01, 2.7D-01, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.672803 10 C s 281 -5.501945 11 C s
97 -5.120608 4 C s 136 4.668278 6 C s
343 -4.154396 13 C s 369 3.987524 14 C px
400 3.787685 15 C pz 68 3.482981 3 C s
165 -3.337694 7 C s 346 3.265696 13 C pz
Vector 523 Occ=0.000000D+00 E= 4.471178D+00
MO Center= -2.5D-01, 3.1D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.969507 4 C s 369 5.459077 14 C px
400 4.455703 15 C pz 397 4.380636 15 C s
426 -3.697291 16 C s 223 -3.632611 9 O s
137 3.570613 6 C px 68 -3.104339 3 C s
281 -3.062751 11 C s 252 2.927522 10 C s
Vector 524 Occ=0.000000D+00 E= 4.485199D+00
MO Center= -6.2D-01, -2.0D-02, 8.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.653959 6 C s 166 5.596869 7 C px
137 5.173067 6 C px 400 -3.709778 15 C pz
165 -3.507512 7 C s 252 -3.275539 10 C s
624 -3.124388 27 H s 429 3.036191 16 C pz
517 3.034217 19 O s 168 -2.863805 7 C pz
Vector 525 Occ=0.000000D+00 E= 4.502680D+00
MO Center= -1.5D-01, -1.5D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.029691 7 C s 398 -4.024928 15 C px
368 3.814152 14 C s 314 3.627084 12 C s
194 -3.156772 8 C s 181 3.088330 7 C dxz
255 -3.000150 10 C pz 253 2.915113 10 C px
195 2.754135 8 C px 252 2.706203 10 C s
Vector 526 Occ=0.000000D+00 E= 4.521301D+00
MO Center= 7.8D-02, 2.2D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 5.737302 7 C dxz 210 4.217474 8 C dxz
343 -3.983792 13 C s 400 3.956596 15 C pz
440 -3.954090 16 C dxx 285 3.742641 11 C s
422 -3.728479 16 C s 223 3.669223 9 O s
256 3.641433 10 C s 314 -3.609373 12 C s
Vector 527 Occ=0.000000D+00 E= 4.538809D+00
MO Center= -1.3D-01, -1.2D-02, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 7.068075 15 C pz 255 6.509224 10 C pz
369 5.710268 14 C px 282 -4.752410 11 C px
223 4.454383 9 O s 342 -3.556018 13 C pz
313 -3.523635 12 C pz 39 -3.305612 2 C s
339 -2.962110 13 C s 252 2.885095 10 C s
Vector 528 Occ=0.000000D+00 E= 4.560818D+00
MO Center= -7.7D-01, -1.3D-01, 4.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.720945 4 C s 194 -6.281753 8 C s
39 5.815014 2 C s 68 -5.572402 3 C s
397 4.936455 15 C s 255 -4.586559 10 C pz
165 4.246687 7 C s 400 -4.213731 15 C pz
181 4.035205 7 C dxz 152 3.827918 6 C dxz
Vector 529 Occ=0.000000D+00 E= 4.584686D+00
MO Center= -2.9D-01, -2.0D-01, 1.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.772169 8 C s 426 -5.643256 16 C s
252 4.947978 10 C s 400 4.309265 15 C pz
97 -3.644355 4 C s 190 -3.034747 8 C s
593 2.980358 24 H s 397 -2.585609 15 C s
300 2.565467 11 C dzz 184 2.547784 7 C dzz
Vector 530 Occ=0.000000D+00 E= 4.703806D+00
MO Center= 1.4D+00, 1.1D-01, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 4.640241 24 H s 326 3.846682 12 C dxz
136 -3.504076 6 C s 368 3.395512 14 C s
181 3.346774 7 C dxz 53 -3.055660 2 C dxx
213 2.983995 8 C dzz 324 -2.864961 12 C dxx
165 -2.653569 7 C s 39 2.637732 2 C s
Vector 531 Occ=0.000000D+00 E= 4.725920D+00
MO Center= 6.7D-01, -2.2D-02, -2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 7.882445 15 C s 252 -5.863174 10 C s
413 -5.864302 15 C dxz 310 -5.122876 12 C s
382 4.650939 14 C dxx 339 4.348422 13 C s
268 -4.236714 10 C dxz 400 -4.069223 15 C pz
281 4.005886 11 C s 368 -3.900047 14 C s
Vector 532 Occ=0.000000D+00 E= 4.787664D+00
MO Center= 6.8D-01, -5.6D-02, -4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 6.908553 15 C dxz 268 6.431997 10 C dxz
281 -6.122241 11 C s 368 5.774245 14 C s
382 -5.682446 14 C dxx 277 5.136064 11 C s
295 5.128003 11 C dxx 306 -4.796524 12 C s
335 4.734699 13 C s 364 -4.584476 14 C s
Vector 533 Occ=0.000000D+00 E= 4.827587D+00
MO Center= -7.1D-01, -3.3D-01, -3.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.076306 11 C s 339 3.887642 13 C s
368 -3.119875 14 C s 165 -2.901847 7 C s
136 -2.612878 6 C s 252 -2.424162 10 C s
277 -2.379798 11 C s 398 2.295861 15 C px
295 -2.249526 11 C dxx 335 -2.208080 13 C s
Vector 534 Occ=0.000000D+00 E= 4.851912D+00
MO Center= 3.7D-01, -8.2D-02, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -3.378431 9 O s 165 3.249434 7 C s
181 -2.867656 7 C dxz 210 -2.786960 8 C dxz
268 2.356178 10 C dxz 97 -2.080906 4 C s
339 -1.965597 13 C s 213 -1.940170 8 C dzz
194 1.784666 8 C s 190 -1.742460 8 C s
Vector 535 Occ=0.000000D+00 E= 4.899442D+00
MO Center= 2.6D+00, 4.8D-01, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.520606 10 C s 339 -4.517777 13 C s
583 -4.023074 23 H s 355 -3.089711 13 C dxz
300 2.999784 11 C dzz 603 2.956267 25 H s
248 -2.552266 10 C s 368 -2.481841 14 C s
400 2.260283 15 C pz 271 -1.953995 10 C dzz
Vector 536 Occ=0.000000D+00 E= 4.995857D+00
MO Center= 8.4D-01, -3.5D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.672983 10 C s 426 2.335264 16 C s
248 -2.096784 10 C s 314 1.881881 12 C s
364 -1.877366 14 C s 593 1.853538 24 H s
194 -1.682076 8 C s 310 1.666975 12 C s
68 -1.618697 3 C s 413 1.588861 15 C dxz
Vector 537 Occ=0.000000D+00 E= 5.111232D+00
MO Center= -1.6D+00, -7.2D-01, -6.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.178216 8 C s 133 1.749574 6 C px
152 -1.436239 6 C dxz 39 1.421737 2 C s
35 -1.375560 2 C s 75 -1.293142 3 C pz
252 1.182565 10 C s 574 -1.186912 22 H s
162 1.127600 7 C px 227 -1.096331 9 O s
Vector 538 Occ=0.000000D+00 E= 5.146587D+00
MO Center= 2.6D+00, 9.6D-01, 2.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 1.441637 18 O py 374 -1.251006 14 C py
478 -1.149176 18 O py 165 1.125577 7 C s
486 -1.048098 18 O py 403 0.976474 15 C py
168 -0.941572 7 C pz 194 -0.920862 8 C s
197 -0.881558 8 C pz 68 -0.675466 3 C s
Vector 539 Occ=0.000000D+00 E= 5.169860D+00
MO Center= 5.9D-01, -3.0D-01, -1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.506810 7 C pz 197 2.240654 8 C pz
165 -2.224239 7 C s 194 1.848089 8 C s
221 1.390957 9 O py 68 1.292990 3 C s
40 1.230345 2 C px 225 -1.235064 9 O py
314 -1.116842 12 C s 217 -1.090161 9 O py
Vector 540 Occ=0.000000D+00 E= 5.206573D+00
MO Center= -9.4D-01, -7.1D-01, -9.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.818384 8 C s 136 1.694401 6 C s
314 1.575017 12 C s 45 1.276918 2 C py
255 1.281746 10 C pz 256 -1.246571 10 C s
259 1.186363 10 C pz 39 -1.164288 2 C s
195 -1.148632 8 C px 310 -1.032476 12 C s
Vector 541 Occ=0.000000D+00 E= 5.211669D+00
MO Center= 2.4D+00, 2.9D-01, -6.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 1.766346 15 C pz 255 1.687459 10 C pz
335 -1.564863 13 C s 280 1.514724 11 C pz
271 1.354568 10 C dzz 68 1.343888 3 C s
396 1.286749 15 C pz 309 1.279387 12 C pz
288 -1.234128 11 C pz 326 -1.201772 12 C dxz
Vector 542 Occ=0.000000D+00 E= 5.213349D+00
MO Center= -1.7D+00, -2.5D-01, 6.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.972381 6 C s 39 -1.732861 2 C s
194 1.665235 8 C s 97 -1.546823 4 C s
68 1.479956 3 C s 511 1.034746 19 O py
45 1.010328 2 C py 171 0.946512 7 C py
142 -0.887428 6 C py 197 -0.856369 8 C pz
Vector 543 Occ=0.000000D+00 E= 5.232104D+00
MO Center= -3.3D-01, 3.8D-01, 2.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.852621 4 C s 453 1.393082 17 O py
194 -1.375488 8 C s 68 -1.339596 3 C s
39 1.168947 2 C s 432 -1.174526 16 C py
449 -1.106069 17 O py 457 -0.982664 17 O py
314 0.967372 12 C s 142 0.793601 6 C py
Vector 544 Occ=0.000000D+00 E= 5.236403D+00
MO Center= 2.3D-01, -5.2D-02, 5.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 2.583879 15 C dxz 97 2.104300 4 C s
431 1.990617 16 C px 394 1.907463 15 C px
402 -1.860221 15 C px 170 -1.794525 7 C px
423 1.723497 16 C px 281 -1.572899 11 C s
365 1.566452 14 C px 397 -1.559784 15 C s
Vector 545 Occ=0.000000D+00 E= 5.299943D+00
MO Center= 3.3D+00, 4.4D-01, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.257858 11 C dzz 326 4.110745 12 C dxz
324 -3.960927 12 C dxx 593 3.956257 24 H s
355 3.277088 13 C dxz 583 -3.251103 23 H s
306 -3.149418 12 C s 603 -2.598013 25 H s
277 2.545359 11 C s 353 2.056798 13 C dxx
Vector 546 Occ=0.000000D+00 E= 5.310924D+00
MO Center= -1.8D+00, -2.0D-01, 8.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 3.456132 7 C dxz 97 -2.850162 4 C s
133 1.582328 6 C px 84 -1.555647 3 C dxz
162 1.542410 7 C px 423 1.543327 16 C px
281 -1.516336 11 C s 326 -1.495044 12 C dxz
252 1.487330 10 C s 368 1.461500 14 C s
Vector 547 Occ=0.000000D+00 E= 5.327149D+00
MO Center= -3.7D+00, 3.0D-01, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.901237 7 C s 102 1.803255 4 C px
181 -1.681669 7 C dxz 84 1.613834 3 C dxz
73 -1.525675 3 C px 314 -1.530178 12 C s
97 -1.522263 4 C s 256 1.452158 10 C s
98 -1.444071 4 C px 194 1.437805 8 C s
Vector 548 Occ=0.000000D+00 E= 5.353381D+00
MO Center= -1.2D+00, -6.9D-01, -8.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.990248 2 C dxz 36 2.672502 2 C px
40 2.273077 2 C px 210 -2.196182 8 C dxz
193 2.145528 8 C pz 65 2.029147 3 C px
164 1.763678 7 C pz 314 1.749273 12 C s
152 1.691168 6 C dxz 166 -1.663042 7 C px
Vector 549 Occ=0.000000D+00 E= 5.412502D+00
MO Center= 2.2D+00, 3.4D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 4.376761 15 C dxz 268 3.377110 10 C dxz
384 -2.980181 14 C dxz 365 2.842382 14 C px
278 -2.497983 11 C px 297 -2.410963 11 C dxz
194 -2.031159 8 C s 309 -1.994383 12 C pz
338 -1.962972 13 C pz 368 1.790964 14 C s
Vector 550 Occ=0.000000D+00 E= 5.612549D+00
MO Center= -3.9D+00, 5.8D-01, -2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.844966 4 C s 141 -2.390024 6 C px
426 -2.312576 16 C s 104 -2.019044 4 C pz
166 1.801595 7 C px 429 1.702838 16 C pz
542 -1.580594 20 O s 68 -1.436119 3 C s
397 1.387670 15 C s 93 -1.330937 4 C s
Vector 551 Occ=0.000000D+00 E= 5.691314D+00
MO Center= 1.8D-01, 3.5D-01, 1.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 6.130086 16 C px 168 4.949414 7 C pz
442 -3.885986 16 C dxz 400 -3.193247 15 C pz
166 2.957334 7 C px 398 2.841994 15 C px
170 2.401814 7 C px 397 -2.391596 15 C s
416 2.360236 15 C dzz 197 2.284165 8 C pz
Vector 552 Occ=0.000000D+00 E= 5.802426D+00
MO Center= -2.9D-01, -5.6D-01, -1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 3.825769 16 C s 166 -2.943203 7 C px
398 2.788124 15 C px 400 2.539534 15 C pz
281 2.435360 11 C s 253 -2.255981 10 C px
194 2.196890 8 C s 429 -2.150694 16 C pz
368 -2.085071 14 C s 369 2.011575 14 C px
Vector 553 Occ=0.000000D+00 E= 5.906046D+00
MO Center= 1.4D+00, 3.4D-01, 9.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 4.651761 15 C s 194 -3.554612 8 C s
398 3.304331 15 C px 426 3.078342 16 C s
371 2.879949 14 C pz 168 -2.589647 7 C pz
368 -2.482656 14 C s 195 2.178171 8 C px
42 2.140054 2 C pz 39 2.113062 2 C s
Vector 554 Occ=0.000000D+00 E= 5.925702D+00
MO Center= -1.3D-01, -2.8D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.126130 8 C s 39 -3.420797 2 C s
195 -3.396304 8 C px 168 3.047471 7 C pz
252 -3.061534 10 C s 42 -2.941503 2 C pz
68 2.688687 3 C s 165 -2.469416 7 C s
400 -2.373903 15 C pz 371 2.162707 14 C pz
Vector 555 Occ=0.000000D+00 E= 5.991364D+00
MO Center= -1.3D+00, -2.5D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.079373 7 C pz 39 3.600816 2 C s
136 -2.919921 6 C s 166 -2.905628 7 C px
137 -2.871917 6 C px 281 2.885085 11 C s
197 2.690781 8 C pz 252 -2.610386 10 C s
195 2.424799 8 C px 398 2.366372 15 C px
Vector 556 Occ=0.000000D+00 E= 6.128788D+00
MO Center= -4.0D+00, 7.8D-01, -9.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
633 -1.677597 28 H s 100 1.625202 4 C pz
541 1.628460 20 O pz 104 -1.486771 4 C pz
136 1.464483 6 C s 103 -1.332021 4 C py
39 1.290691 2 C s 141 -1.281847 6 C px
73 1.243086 3 C px 75 -1.101017 3 C pz
Vector 557 Occ=0.000000D+00 E= 6.234612D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.399610 8 C pz 40 2.063135 2 C px
166 -2.028104 7 C px 136 -1.904789 6 C s
9 1.679699 1 O pz 39 1.640808 2 C s
68 1.550962 3 C s 397 -1.510826 15 C s
268 1.470638 10 C dxz 55 1.407560 2 C dxz
Vector 558 Occ=0.000000D+00 E= 6.279038D+00
MO Center= -1.4D+00, 1.1D-01, 1.8D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.528986 7 C s 400 -2.000745 15 C pz
426 1.613908 16 C s 427 1.579565 16 C px
512 -1.498982 19 O pz 624 -1.504929 27 H s
181 1.415382 7 C dxz 422 -1.408686 16 C s
255 -1.397759 10 C pz 397 1.338455 15 C s
Vector 559 Occ=0.000000D+00 E= 6.318236D+00
MO Center= 2.0D+00, 8.2D-01, 2.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.484627 13 C s 413 -3.123914 15 C dxz
194 3.071678 8 C s 400 -3.028414 15 C pz
397 3.000819 15 C s 382 2.737736 14 C dxx
39 -2.583230 2 C s 355 2.548265 13 C dxz
165 -2.503552 7 C s 252 -2.473466 10 C s
Vector 560 Occ=0.000000D+00 E= 6.387512D+00
MO Center= 5.7D-01, -2.4D-01, -1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.180804 7 C s 39 4.794828 2 C s
281 -3.992628 11 C s 368 3.694461 14 C s
136 -3.524001 6 C s 398 -3.374232 15 C px
194 -3.227500 8 C s 68 -3.171090 3 C s
268 3.081971 10 C dxz 210 3.022281 8 C dxz
Vector 561 Occ=0.000000D+00 E= 6.482890D+00
MO Center= 1.3D-01, 3.8D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 3.797807 15 C dxz 368 3.385218 14 C s
429 3.245363 16 C pz 181 -3.215444 7 C dxz
136 3.012773 6 C s 426 -2.991668 16 C s
425 -2.834052 16 C pz 445 -2.816257 16 C dzz
398 -2.682910 15 C px 166 2.422920 7 C px
Vector 562 Occ=0.000000D+00 E= 6.950357D+00
MO Center= -5.0D-01, 3.3D-01, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 1.527657 17 O dxy 522 0.943403 19 O dxy
470 -0.796442 17 O dxy 166 -0.516857 7 C px
528 -0.507819 19 O dxy 136 -0.438844 6 C s
441 0.395787 16 C dxy 426 0.330291 16 C s
465 -0.311908 17 O dxz 466 0.303910 17 O dyy
Vector 563 Occ=0.000000D+00 E= 6.996777D+00
MO Center= 2.7D+00, 1.0D+00, 2.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
493 1.687181 18 O dxy 499 -1.032667 18 O dxy
492 -0.462153 18 O dxx 383 0.440464 14 C dxy
495 0.436792 18 O dyy 494 -0.369536 18 O dxz
168 -0.310148 7 C pz 197 -0.300753 8 C pz
235 -0.288159 9 O dyz 498 0.284215 18 O dxx
Vector 564 Occ=0.000000D+00 E= 7.054732D+00
MO Center= 2.3D+00, 8.0D-01, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
496 1.625716 18 O dyz 502 -1.075007 18 O dyz
386 -0.627517 14 C dyz 235 -0.456889 9 O dyz
494 -0.414015 18 O dxz 39 -0.397615 2 C s
497 -0.368681 18 O dzz 495 0.346420 18 O dyy
194 0.318998 8 C s 232 0.320471 9 O dxy
Vector 565 Occ=0.000000D+00 E= 7.061820D+00
MO Center= 4.3D-01, -4.1D-01, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.228788 9 O dyz 197 0.899147 8 C pz
168 0.823897 7 C pz 241 -0.805752 9 O dyz
22 0.723772 1 O dyz 39 0.684961 2 C s
496 0.646980 18 O dyz 165 -0.601008 7 C s
28 -0.466379 1 O dyz 40 0.457448 2 C px
Vector 566 Occ=0.000000D+00 E= 7.078788D+00
MO Center= -1.4D+00, -1.3D+00, -2.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.049428 8 C pz 168 1.991253 7 C pz
19 -1.588018 1 O dxy 40 1.541859 2 C px
165 -1.247034 7 C s 256 -1.229857 10 C s
39 1.150591 2 C s 314 1.149833 12 C s
25 1.044158 1 O dxy 53 -0.994668 2 C dxx
Vector 567 Occ=0.000000D+00 E= 7.103189D+00
MO Center= -3.0D+00, 2.7D-01, -9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.606614 6 C s 165 -1.278870 7 C s
552 0.992605 20 O dxz 525 -0.792299 19 O dyz
137 0.759723 6 C px 168 -0.740598 7 C pz
69 -0.701240 3 C px 68 -0.681741 3 C s
166 0.657356 7 C px 40 -0.642231 2 C px
Vector 568 Occ=0.000000D+00 E= 7.108918D+00
MO Center= -1.3D+00, -4.2D-01, 5.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
522 1.104146 19 O dxy 97 -0.844854 4 C s
19 0.696752 1 O dxy 528 -0.700027 19 O dxy
197 -0.680682 8 C pz 464 -0.681096 17 O dxy
168 -0.622246 7 C pz 40 -0.614980 2 C px
93 0.580140 4 C s 68 -0.567935 3 C s
Vector 569 Occ=0.000000D+00 E= 7.124217D+00
MO Center= -1.3D+00, -4.2D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.833718 2 C px 525 0.828862 19 O dyz
194 -0.737258 8 C s 136 -0.717848 6 C s
197 0.709950 8 C pz 522 0.688948 19 O dxy
22 0.645391 1 O dyz 19 -0.606793 1 O dxy
464 -0.589929 17 O dxy 467 0.575010 17 O dyz
Vector 570 Occ=0.000000D+00 E= 7.134057D+00
MO Center= -2.6D+00, 1.3D-01, 9.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.700965 8 C s 136 1.494073 6 C s
97 -1.339759 4 C s 525 1.254524 19 O dyz
165 -1.194636 7 C s 552 0.905589 20 O dxz
531 -0.852481 19 O dyz 113 0.745299 4 C dxz
40 -0.720152 2 C px 522 -0.715679 19 O dxy
Vector 571 Occ=0.000000D+00 E= 7.203641D+00
MO Center= -1.1D+00, -6.3D-02, -8.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -1.191116 16 C s 232 1.157365 9 O dxy
136 1.138042 6 C s 238 -0.895834 9 O dxy
166 0.890587 7 C px 397 0.745479 15 C s
429 0.666112 16 C pz 552 0.633533 20 O dxz
57 -0.618129 2 C dyz 181 -0.590868 7 C dxz
Vector 572 Occ=0.000000D+00 E= 7.211449D+00
MO Center= -1.8D-01, 2.7D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
467 1.568649 17 O dyz 473 -1.159987 17 O dyz
39 0.877652 2 C s 444 -0.876166 16 C dyz
232 -0.613736 9 O dxy 68 -0.565092 3 C s
525 -0.551418 19 O dyz 180 -0.512168 7 C dxy
166 -0.474440 7 C px 238 0.472221 9 O dxy
Vector 573 Occ=0.000000D+00 E= 7.236390D+00
MO Center= -2.7D+00, 4.5D-01, -1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.644887 3 C s 39 -1.093972 2 C s
426 1.079769 16 C s 97 -1.045479 4 C s
98 -1.006958 4 C px 552 -0.800242 20 O dxz
166 -0.785249 7 C px 69 0.753504 3 C px
553 0.689717 20 O dyy 551 0.665915 20 O dxy
Vector 574 Occ=0.000000D+00 E= 7.250847D+00
MO Center= -3.9D-01, 3.4D-01, 2.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.513338 7 C dxz 97 1.403372 4 C s
166 1.410079 7 C px 440 -1.377758 16 C dxx
426 -1.348721 16 C s 152 1.238883 6 C dxz
455 1.159728 17 O s 136 1.030050 6 C s
137 1.007154 6 C px 68 -0.959308 3 C s
Vector 575 Occ=0.000000D+00 E= 7.281260D+00
MO Center= -3.9D+00, 7.0D-01, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.863044 6 C s 97 -1.856058 4 C s
165 -1.570348 7 C s 542 -1.219383 20 O s
545 -1.107802 20 O pz 554 -1.052814 20 O dyz
633 1.026759 28 H s 139 -0.996544 6 C pz
166 0.963903 7 C px 98 -0.909723 4 C px
Vector 576 Occ=0.000000D+00 E= 7.365599D+00
MO Center= -8.6D-01, -1.2D+00, -2.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.039945 1 O s 194 -3.031062 8 C s
223 2.836662 9 O s 314 -1.739658 12 C s
166 1.647698 7 C px 11 -1.607694 1 O px
55 -1.511790 2 C dxz 429 1.494069 16 C pz
136 1.481951 6 C s 426 -1.459872 16 C s
Vector 577 Occ=0.000000D+00 E= 7.404802D+00
MO Center= 1.6D+00, 7.8D-01, 1.7D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 4.625321 18 O s 384 -1.906003 14 C dxz
485 1.863200 18 O px 136 1.826603 6 C s
223 1.770421 9 O s 364 -1.754835 14 C s
613 -1.731229 26 H s 429 1.574372 16 C pz
382 -1.475737 14 C dxx 166 1.459466 7 C px
Vector 578 Occ=0.000000D+00 E= 7.417526D+00
MO Center= -3.2D+00, 5.6D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 3.328982 20 O s 223 1.756861 9 O s
551 1.519743 20 O dxy 141 1.323834 6 C px
557 -1.270878 20 O dxy 97 -1.233414 4 C s
484 1.222071 18 O s 10 -1.132003 1 O s
99 -1.038536 4 C py 68 -0.965755 3 C s
Vector 579 Occ=0.000000D+00 E= 7.437647D+00
MO Center= 3.1D-01, -3.5D-01, -9.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.304374 9 O s 398 -3.169257 15 C px
253 3.081450 10 C px 281 -3.053801 11 C s
368 2.960194 14 C s 429 2.915433 16 C pz
426 -2.679953 16 C s 166 2.630924 7 C px
226 2.514148 9 O pz 484 -2.349051 18 O s
Vector 580 Occ=0.000000D+00 E= 7.449178D+00
MO Center= -1.1D+00, 2.4D-01, 2.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 4.072339 19 O s 97 -2.979639 4 C s
442 -2.217772 16 C dxz 426 -1.961761 16 C s
223 1.730326 9 O s 168 1.711780 7 C pz
139 -1.629993 6 C pz 514 1.577230 19 O px
132 -1.494697 6 C s 194 1.444263 8 C s
Vector 581 Occ=0.000000D+00 E= 7.496674D+00
MO Center= -8.1D-01, -8.7D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.083861 1 O s 68 -2.556012 3 C s
194 -2.288246 8 C s 42 2.209737 2 C pz
35 -2.183728 2 C s 484 -2.121793 18 O s
513 -1.809749 19 O s 97 1.773935 4 C s
455 1.689716 17 O s 39 1.674218 2 C s
Vector 582 Occ=0.000000D+00 E= 7.500102D+00
MO Center= 1.6D+00, 5.2D-01, 1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.116800 18 O s 339 -3.512945 13 C s
371 -3.213358 14 C pz 10 3.091835 1 O s
194 -2.709170 8 C s 426 -2.593151 16 C s
398 -2.577068 15 C px 455 -2.535497 17 O s
368 2.364640 14 C s 429 2.009116 16 C pz
Vector 583 Occ=0.000000D+00 E= 7.509506D+00
MO Center= -8.2D-01, 2.5D-01, 1.9D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 4.642503 19 O s 252 -4.066285 10 C s
455 -3.999096 17 O s 397 3.355209 15 C s
39 2.874082 2 C s 400 -2.804174 15 C pz
429 2.807711 16 C pz 484 -2.477702 18 O s
139 -2.331700 6 C pz 194 -2.180650 8 C s
Vector 584 Occ=0.000000D+00 E= 7.553920D+00
MO Center= -7.8D-02, 3.9D-01, 2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 5.819177 17 O s 513 4.645096 19 O s
168 4.419306 7 C pz 194 4.438079 8 C s
397 -4.070662 15 C s 97 -2.697400 4 C s
368 2.684924 14 C s 139 -2.611712 6 C pz
458 -2.586517 17 O pz 484 2.378064 18 O s
Vector 585 Occ=0.000000D+00 E= 7.623806D+00
MO Center= 8.2D-01, 6.6D-01, 2.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 2.716632 13 C s 194 -2.372388 8 C s
371 2.060723 14 C pz 442 -1.889578 16 C dxz
487 1.779083 18 O pz 168 -1.666624 7 C pz
369 -1.659836 14 C px 152 1.499319 6 C dxz
613 -1.443408 26 H s 426 1.415436 16 C s
Vector 586 Occ=0.000000D+00 E= 7.653617D+00
MO Center= -1.6D+00, -8.8D-01, -1.5D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.367234 7 C s 314 2.304594 12 C s
256 -2.067358 10 C s 13 1.767397 1 O pz
68 -1.660295 3 C s 201 -1.639305 8 C pz
252 -1.590361 10 C s 42 1.548117 2 C pz
199 1.529996 8 C px 46 1.519405 2 C pz
Vector 587 Occ=0.000000D+00 E= 7.666941D+00
MO Center= -6.8D-01, -9.4D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.385316 3 C s 136 -2.233712 6 C s
165 1.920435 7 C s 339 1.651098 13 C s
42 -1.622828 2 C pz 400 -1.559041 15 C pz
10 -1.471956 1 O s 13 -1.416592 1 O pz
40 1.318110 2 C px 223 1.322761 9 O s
Vector 588 Occ=0.000000D+00 E= 7.670776D+00
MO Center= -3.2D+00, 6.4D-01, 5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
633 1.829531 28 H s 426 -1.348040 16 C s
544 -1.329062 20 O py 546 1.292580 20 O s
165 1.273712 7 C s 97 -1.258106 4 C s
554 1.223978 20 O dyz 560 -1.209105 20 O dyz
455 -1.145403 17 O s 256 -1.139241 10 C s
Vector 589 Occ=0.000000D+00 E= 7.748990D+00
MO Center= -1.6D+00, 1.0D-01, 1.9D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.530403 7 C px 137 2.612083 6 C px
426 -2.529739 16 C s 623 2.302607 27 H s
517 2.223348 19 O s 429 2.201730 16 C pz
139 -2.081938 6 C pz 136 1.949332 6 C s
141 -1.944703 6 C px 397 1.855815 15 C s
Vector 590 Occ=0.000000D+00 E= 7.786510D+00
MO Center= 3.1D-01, -3.2D-01, -1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 4.756400 8 C pz 168 3.868320 7 C pz
224 -3.634085 9 O px 252 -3.641857 10 C s
255 -3.611046 10 C pz 397 3.316869 15 C s
268 3.178194 10 C dxz 400 -2.873637 15 C pz
223 -2.695662 9 O s 239 -2.558766 9 O dxz
Vector 591 Occ=0.000000D+00 E= 7.830773D+00
MO Center= 4.7D-01, -4.2D-01, -1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.882032 9 O s 194 3.526619 8 C s
165 -3.376757 7 C s 195 -3.224103 8 C px
39 -3.100483 2 C s 210 2.770412 8 C dxz
10 -2.714012 1 O s 190 -2.551020 8 C s
42 -2.513311 2 C pz 68 2.454641 3 C s
Vector 592 Occ=0.000000D+00 E= 8.715853D+00
MO Center= 3.3D+00, 6.3D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 4.042126 13 C s 306 3.704792 12 C s
277 3.056271 11 C s 368 2.866333 14 C s
252 2.844211 10 C s 310 2.729029 12 C s
256 2.471671 10 C s 364 2.421603 14 C s
314 -2.408038 12 C s 339 2.237151 13 C s
Vector 593 Occ=0.000000D+00 E= 8.811742D+00
MO Center= -3.6D-01, -2.5D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.551326 7 C s 194 2.873789 8 C s
136 2.744912 6 C s 343 -2.724090 13 C s
165 2.694840 7 C s 39 2.474857 2 C s
35 2.323135 2 C s 190 2.319970 8 C s
393 2.253970 15 C s 132 2.225208 6 C s
Vector 594 Occ=0.000000D+00 E= 8.822692D+00
MO Center= 1.5D+00, 1.5D-01, -3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.373534 14 C s 368 2.955713 14 C s
393 2.798962 15 C s 277 -2.722214 11 C s
306 -2.536628 12 C s 39 -2.509531 2 C s
35 -2.077309 2 C s 310 -2.060163 12 C s
64 -1.952846 3 C s 194 -1.839285 8 C s
Vector 595 Occ=0.000000D+00 E= 8.854453D+00
MO Center= 2.2D-01, -1.8D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.283574 10 C s 35 -2.608648 2 C s
161 2.578028 7 C s 39 -2.559808 2 C s
64 -2.557953 3 C s 335 -2.343372 13 C s
248 2.222559 10 C s 277 2.091718 11 C s
132 1.985588 6 C s 339 -1.789869 13 C s
Vector 596 Occ=0.000000D+00 E= 8.861762D+00
MO Center= 6.2D-01, -8.3D-03, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.803194 10 C s 393 2.915889 15 C s
248 2.619377 10 C s 161 -2.595914 7 C s
132 -2.375977 6 C s 397 2.304150 15 C s
335 -2.227128 13 C s 136 -2.169061 6 C s
314 -2.142027 12 C s 227 -2.045900 9 O s
Vector 597 Occ=0.000000D+00 E= 8.965424D+00
MO Center= -5.9D-01, 8.1D-03, 7.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 4.521307 16 C s 426 4.199106 16 C s
97 -3.332572 4 C s 132 -3.016628 6 C s
93 -2.511600 4 C s 437 -2.239214 16 C dyy
439 -2.244943 16 C dzz 434 -2.200586 16 C dxx
445 -2.186416 16 C dzz 440 -1.846832 16 C dxx
Vector 598 Occ=0.000000D+00 E= 8.979762D+00
MO Center= -1.5D+00, -4.8D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.925462 4 C s 194 -4.577507 8 C s
64 3.248924 3 C s 93 3.004913 4 C s
422 2.698580 16 C s 68 2.550356 3 C s
190 -2.539826 8 C s 208 1.878923 8 C dxx
227 1.782648 9 O s 213 1.766493 8 C dzz
Vector 599 Occ=0.000000D+00 E= 9.052666D+00
MO Center= 2.0D+00, 2.9D-01, -3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.776339 15 C s 310 4.977456 12 C s
314 -4.662007 12 C s 252 -3.335002 10 C s
368 -3.203398 14 C s 281 -3.098560 11 C s
306 2.926581 12 C s 256 2.744837 10 C s
393 2.680974 15 C s 72 -2.482672 3 C s
Vector 600 Occ=0.000000D+00 E= 9.058998D+00
MO Center= 2.8D+00, 5.0D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.015263 10 C s 339 5.594271 13 C s
368 -5.296207 14 C s 281 -5.237358 11 C s
335 2.880415 13 C s 364 -2.512648 14 C s
277 -2.489714 11 C s 248 2.312066 10 C s
300 2.110037 11 C dzz 266 -2.012984 10 C dxx
Vector 601 Occ=0.000000D+00 E= 9.071454D+00
MO Center= -1.9D+00, -4.8D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.865730 4 C s 194 6.748030 8 C s
93 3.522242 4 C s 39 -3.401092 2 C s
136 -2.614822 6 C s 68 -2.368565 3 C s
252 2.335916 10 C s 190 2.289044 8 C s
111 -2.225250 4 C dxx 116 -2.220775 4 C dzz
Vector 602 Occ=0.000000D+00 E= 9.133633D+00
MO Center= -1.3D+00, -5.3D-01, -3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.661827 6 C s 39 5.614078 2 C s
68 -5.196387 3 C s 165 -5.105930 7 C s
314 3.955773 12 C s 256 -3.465725 10 C s
426 2.824757 16 C s 199 2.692001 8 C px
72 2.629278 3 C s 161 -2.498716 7 C s
Vector 603 Occ=0.000000D+00 E= 9.178143D+00
MO Center= 2.1D+00, 3.2D-01, -2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -7.670036 15 C s 252 7.556472 10 C s
368 6.922728 14 C s 339 -6.209347 13 C s
310 6.065414 12 C s 281 -5.954530 11 C s
426 2.627454 16 C s 39 2.134739 2 C s
277 -1.999063 11 C s 306 1.971815 12 C s
Vector 604 Occ=0.000000D+00 E= 9.232767D+00
MO Center= -1.2D+00, -4.8D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.638300 8 C s 165 8.256282 7 C s
39 7.098584 2 C s 136 -5.958146 6 C s
68 -5.257289 3 C s 426 -5.070991 16 C s
97 4.580402 4 C s 397 3.360052 15 C s
252 -2.836267 10 C s 281 2.332407 11 C s
Vector 605 Occ=0.000000D+00 E= 1.793892D+01
MO Center= 1.1D+00, 5.4D-02, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 5.734128 18 O s 484 5.401833 18 O s
6 4.585632 1 O s 10 4.126823 1 O s
368 2.607477 14 C s 495 -2.516786 18 O dyy
497 -2.518713 18 O dzz 492 -2.499728 18 O dxx
397 -2.265180 15 C s 39 2.186479 2 C s
Vector 606 Occ=0.000000D+00 E= 1.794670D+01
MO Center= 1.2D-01, -6.0D-01, -9.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.943431 1 O s 10 5.406511 1 O s
480 -4.420737 18 O s 484 -4.239158 18 O s
18 -2.583436 1 O dxx 21 -2.595582 1 O dyy
23 -2.592932 1 O dzz 14 -2.526659 1 O s
39 2.235490 2 C s 27 -2.193177 1 O dyy
Vector 607 Occ=0.000000D+00 E= 1.802361D+01
MO Center= -3.7D+00, 6.3D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 6.856617 20 O s 542 5.825281 20 O s
546 -3.690560 20 O s 513 3.034944 19 O s
509 3.016165 19 O s 550 -2.985934 20 O dxx
553 -2.972767 20 O dyy 555 -2.966962 20 O dzz
559 -2.514840 20 O dyy 556 -2.492110 20 O dxx
Vector 608 Occ=0.000000D+00 E= 1.803947D+01
MO Center= -2.6D+00, 1.7D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 6.646860 19 O s 509 6.595132 19 O s
538 -3.369433 20 O s 521 -2.932189 19 O dxx
524 -2.939581 19 O dyy 526 -2.940943 19 O dzz
136 2.834400 6 C s 542 -2.668241 20 O s
166 2.642492 7 C px 527 -2.573034 19 O dxx
Vector 609 Occ=0.000000D+00 E= 1.811274D+01
MO Center= 2.3D-01, 5.0D-01, 2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 8.897248 17 O s 451 6.668748 17 O s
426 4.644835 16 C s 429 -4.413400 16 C pz
398 3.663286 15 C px 368 -3.269712 14 C s
463 -3.091508 17 O dxx 468 -3.102658 17 O dzz
466 -3.078261 17 O dyy 472 -2.884521 17 O dyy
Vector 610 Occ=0.000000D+00 E= 1.822188D+01
MO Center= 5.5D-01, -3.7D-01, -1.6D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.291804 9 O s 219 6.834793 9 O s
237 -3.355788 9 O dxx 236 -3.320079 9 O dzz
234 -3.288428 9 O dyy 426 -3.282486 16 C s
231 -3.263930 9 O dxx 240 -3.233033 9 O dyy
242 -3.117779 9 O dzz 195 -3.063429 8 C px
Vector 611 Occ=0.000000D+00 E= 3.499317D+01
MO Center= 2.6D+00, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.884995 10 C s 368 3.759764 14 C s
310 3.479803 12 C s 335 3.441510 13 C s
227 -3.135899 9 O s 277 2.999378 11 C s
256 2.830372 10 C s 314 -2.836639 12 C s
306 2.747842 12 C s 194 2.647374 8 C s
Vector 612 Occ=0.000000D+00 E= 3.540572D+01
MO Center= -1.3D+00, -6.0D-01, -6.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.970642 4 C s 64 3.706358 3 C s
68 3.534004 3 C s 39 3.463379 2 C s
165 3.380370 7 C s 199 2.689276 8 C px
310 -2.554331 12 C s 60 -2.535612 3 C s
161 2.492117 7 C s 35 2.409728 2 C s
Vector 613 Occ=0.000000D+00 E= 3.592313D+01
MO Center= -7.9D-01, -3.3D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.623827 3 C s 136 -4.435254 6 C s
426 -3.700904 16 C s 64 3.574993 3 C s
194 -3.082598 8 C s 339 2.844191 13 C s
393 -2.749898 15 C s 60 -2.672755 3 C s
161 -2.668378 7 C s 368 -2.618190 14 C s
Vector 614 Occ=0.000000D+00 E= 3.600298D+01
MO Center= 2.7D+00, 5.1D-01, -2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 5.690065 13 C s 310 -3.929028 12 C s
252 3.754518 10 C s 335 3.747999 13 C s
97 -3.576013 4 C s 314 3.473136 12 C s
397 -3.424533 15 C s 281 -3.062551 11 C s
331 -2.945673 13 C s 353 -2.526009 13 C dxx
Vector 615 Occ=0.000000D+00 E= 3.604056D+01
MO Center= 2.6D+00, 3.8D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.827800 14 C s 281 5.725228 11 C s
310 -5.026252 12 C s 314 4.618513 12 C s
397 -3.883175 15 C s 277 3.501624 11 C s
306 -3.002466 12 C s 273 -2.912095 11 C s
256 -2.740654 10 C s 72 2.709602 3 C s
Vector 616 Occ=0.000000D+00 E= 3.625981D+01
MO Center= -3.2D-01, -1.9D-01, -1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.065620 4 C s 194 4.515840 8 C s
314 4.493184 12 C s 68 -4.435487 3 C s
252 3.708093 10 C s 256 -3.503776 10 C s
72 3.470242 3 C s 339 3.440468 13 C s
199 3.084904 8 C px 165 -3.018103 7 C s
Vector 617 Occ=0.000000D+00 E= 3.632506D+01
MO Center= -1.7D+00, -5.7D-01, -5.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.459426 2 C s 97 -6.866652 4 C s
136 3.711612 6 C s 194 -3.432666 8 C s
93 -3.386537 4 C s 35 2.957494 2 C s
89 2.933363 4 C s 31 -2.671200 2 C s
68 -2.439447 3 C s 58 -2.380897 2 C dzz
Vector 618 Occ=0.000000D+00 E= 3.644951D+01
MO Center= 3.5D-01, 7.8D-02, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.943546 10 C s 136 -4.087764 6 C s
397 3.583965 15 C s 314 -3.510470 12 C s
132 -3.453952 6 C s 393 3.470505 15 C s
368 -3.404860 14 C s 281 -3.293689 11 C s
194 3.114618 8 C s 39 -2.685965 2 C s
Vector 619 Occ=0.000000D+00 E= 3.654487D+01
MO Center= 3.4D-01, -6.5D-02, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.150599 7 C s 252 3.535956 10 C s
136 -2.980805 6 C s 161 2.983953 7 C s
248 2.692581 10 C s 157 -2.543123 7 C s
368 -2.533340 14 C s 426 -2.469782 16 C s
35 -2.400975 2 C s 244 -2.277649 10 C s
Vector 620 Occ=0.000000D+00 E= 3.661241D+01
MO Center= 7.2D-01, 2.2D-01, 6.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.057348 15 C s 422 -4.541744 16 C s
310 -3.387127 12 C s 418 3.396196 16 C s
426 -3.332778 16 C s 398 2.717324 15 C px
445 2.680862 16 C dzz 252 -2.599725 10 C s
281 2.550892 11 C s 368 -2.476826 14 C s
Vector 621 Occ=0.000000D+00 E= 3.670053D+01
MO Center= 6.9D-01, -2.5D-03, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.396555 10 C s 194 -3.837779 8 C s
97 3.655685 4 C s 368 3.524303 14 C s
39 3.206455 2 C s 248 2.907398 10 C s
364 2.919543 14 C s 190 -2.614044 8 C s
136 -2.422401 6 C s 244 -2.245559 10 C s
Vector 622 Occ=0.000000D+00 E= 3.687818D+01
MO Center= -1.8D-01, -1.9D-01, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.655326 7 C s 190 3.182143 8 C s
136 -2.873286 6 C s 194 2.578067 8 C s
277 -2.471259 11 C s 393 -2.413692 15 C s
161 2.396240 7 C s 256 2.236291 10 C s
68 -2.217713 3 C s 398 2.211746 15 C px
Vector 623 Occ=0.000000D+00 E= 3.711810D+01
MO Center= -1.1D-01, -2.2D-01, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.755863 8 C s 426 6.237027 16 C s
165 -5.517781 7 C s 252 5.276285 10 C s
39 -4.721571 2 C s 136 4.657880 6 C s
397 -3.925694 15 C s 68 3.117784 3 C s
368 3.053385 14 C s 227 -2.912837 9 O s
Vector 624 Occ=0.000000D+00 E= 6.777265D+01
MO Center= -9.7D-01, -1.3D+00, -2.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.519865 1 O s 6 4.892896 1 O s
2 -4.065132 1 O s 39 3.285892 2 C s
14 -3.198481 1 O s 1 2.525322 1 O s
29 -2.420415 1 O dzz 24 -2.389354 1 O dxx
27 -2.400072 1 O dyy 194 -2.323422 8 C s
Vector 625 Occ=0.000000D+00 E= 6.781255D+01
MO Center= 1.4D+00, 6.6D-01, 1.9D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.565424 18 O s 455 4.225045 17 O s
480 4.077839 18 O s 476 -3.397757 18 O s
397 -2.837681 15 C s 451 2.531627 17 O s
488 -2.418029 18 O s 447 -2.196697 17 O s
10 -2.169558 1 O s 475 2.108681 18 O s
Vector 626 Occ=0.000000D+00 E= 6.791063D+01
MO Center= -3.8D+00, 7.4D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 6.397358 20 O s 538 5.202287 20 O s
534 -4.275147 20 O s 546 -4.223361 20 O s
533 2.653197 20 O s 141 -2.595322 6 C px
559 -2.520141 20 O dyy 561 -2.514910 20 O dzz
556 -2.492998 20 O dxx 550 -2.344767 20 O dxx
Vector 627 Occ=0.000000D+00 E= 6.819954D+01
MO Center= -2.3D+00, 3.2D-02, 2.2D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 7.686198 19 O s 509 5.068691 19 O s
505 -4.348888 19 O s 136 3.241469 6 C s
166 2.804285 7 C px 527 -2.711160 19 O dxx
532 -2.708359 19 O dzz 504 2.689044 19 O s
530 -2.698874 19 O dyy 139 -2.473713 6 C pz
Vector 628 Occ=0.000000D+00 E= 6.852063D+01
MO Center= 8.9D-01, 6.5D-01, 2.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 8.710546 17 O s 426 5.288512 16 C s
429 -4.853652 16 C pz 484 -4.690655 18 O s
398 4.569124 15 C px 368 -4.425435 14 C s
451 4.033380 17 O s 314 -3.928087 12 C s
447 -3.702040 17 O s 166 -3.001504 7 C px
Vector 629 Occ=0.000000D+00 E= 6.964045D+01
MO Center= 5.3D-01, -3.9D-01, -1.7D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 11.184649 9 O s 219 4.668455 9 O s
215 -4.436605 9 O s 426 -3.712472 16 C s
195 -3.586662 8 C px 165 -3.445047 7 C s
237 -3.350185 9 O dxx 255 3.335310 10 C pz
397 -3.262060 15 C s 240 -3.176038 9 O dyy
center of mass
--------------
x = -0.00422031 y = -0.00124633 z = 0.01289957
moments of inertia (a.u.)
------------------
2899.478533710148 -963.810688125964 -387.761093599575
-963.810688125964 8079.979635728265 -742.171245379704
-387.761093599575 -742.171245379704 6285.215268035145
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -68.000000 -68.000000 135.000000
1 1 0 0 2.856533 1.432437 1.432437 -0.008341
1 0 1 0 0.191231 0.094940 0.094940 0.001351
1 0 0 1 -0.236840 -0.119627 -0.119627 0.002415
2 2 0 0 -102.323544 -1594.394958 -1594.394958 3086.466372
2 1 1 0 3.680169 -260.454394 -260.454394 524.588956
2 1 0 1 1.950392 -99.768534 -99.768534 201.487459
2 0 2 0 -88.201798 -193.655059 -193.655059 299.108321
2 0 1 1 -0.174748 -197.349052 -197.349052 394.523355
2 0 0 2 -95.397628 -669.825045 -669.825045 1244.252463
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 28
No. of electrons : 136
Alpha electrons : 68
Beta electrons : 68
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: 641
number of shells: 263
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.
--- ---------- --------- --------- ---------
O 0.60 49 22.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1336
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 -0.000002 -0.000009
2 C -3.104467 -2.097000 -3.232574 -0.000094 -0.000005 -0.000025
3 C -5.497708 -2.343775 -2.188196 0.000088 -0.000042 -0.000008
4 C -6.251220 -0.992557 0.111136 0.000020 -0.000040 0.000009
5 H -7.650140 -2.047334 1.211675 0.000010 0.000002 0.000011
6 C -4.025922 -0.427194 1.694020 0.000080 -0.000090 -0.000102
7 C -1.607418 -0.289979 0.715266 -0.000087 -0.000035 -0.000039
8 C -1.166247 -1.017694 -1.860370 0.000102 0.000012 -0.000025
9 O 1.157706 -0.646308 -3.004483 -0.000116 -0.000048 0.000070
10 C 3.130674 0.152736 -1.668213 0.000030 0.000236 -0.000157
11 C 5.397233 0.415247 -3.027011 -0.000005 -0.000128 0.000077
12 C 7.540438 1.211216 -1.793131 0.000002 0.000050 -0.000083
13 C 7.477906 1.756774 0.795776 -0.000056 -0.000038 0.000085
14 C 5.240544 1.502035 2.143696 0.000129 0.000069 -0.000043
15 C 2.979842 0.690951 0.957631 -0.000096 -0.000197 0.000053
16 C 0.529860 0.449325 2.267217 0.000112 0.000009 -0.000061
17 O 0.298226 0.871043 4.576804 -0.000033 0.000089 0.000095
18 O 5.209884 2.046197 4.667322 -0.000033 -0.000024 0.000032
19 O -4.535520 0.027749 4.199115 -0.000129 0.000022 0.000106
20 O -7.690809 1.447123 -0.571071 -0.000055 0.000071 -0.000046
21 H -4.154310 -3.166260 -6.497139 0.000036 -0.000005 0.000039
22 H -6.884063 -3.498378 -3.158511 0.000018 0.000036 0.000012
23 H 5.387846 -0.026424 -5.019694 -0.000008 0.000015 -0.000006
24 H 9.295231 1.414842 -2.824006 0.000011 0.000000 -0.000001
25 H 9.170247 2.379801 1.767230 0.000017 0.000010 -0.000001
26 H 6.885241 2.579826 5.130264 0.000016 0.000005 0.000000
27 H -2.880480 0.413399 4.962735 0.000068 0.000023 0.000006
28 H -8.034345 2.277558 1.016702 0.000012 0.000004 0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.16 | 342.98 |
----------------------------------------
| WALL | 0.16 | 343.85 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -952.45983434 -2.1D-06 0.00024 0.00007 0.00039 0.00159 8546.0
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -952.45983434 -2.1D-06 0.00024 0.00007 0.00039 0.00159 8546.0
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.35737609 -1.61085677 -2.97793321
2 C 6.0000 -1.64281322 -1.10968476 -1.71060451
3 C 6.0000 -2.90926181 -1.24027215 -1.15794356
4 C 6.0000 -3.30800347 -0.52523884 0.05881083
5 H 1.0000 -4.04827991 -1.08340257 0.64119100
6 C 6.0000 -2.13042657 -0.22606146 0.89643659
7 C 6.0000 -0.85060900 -0.15345046 0.37850251
8 C 6.0000 -0.61715159 -0.53854064 -0.98446527
9 O 8.0000 0.61263151 -0.34201147 -1.58990417
10 C 6.0000 1.65668143 0.08082468 -0.88278034
11 C 6.0000 2.85609275 0.21973940 -1.60182553
12 C 6.0000 3.99022849 0.64094771 -0.94888408
13 C 6.0000 3.95713788 0.92964477 0.42110634
14 C 6.0000 2.77317680 0.79484285 1.13439525
15 C 6.0000 1.57686453 0.36563555 0.50675672
16 C 6.0000 0.28038961 0.23777251 1.19975954
17 O 8.0000 0.15781461 0.46093594 2.42194063
18 O 8.0000 2.75695192 1.08280113 2.46984072
19 O 8.0000 -2.40009411 0.01468426 2.22207619
20 O 8.0000 -4.06980103 0.76578477 -0.30219780
21 H 1.0000 -2.19836639 -1.67551282 -3.43813791
22 H 1.0000 -3.64288969 -1.85126194 -1.67141207
23 H 1.0000 2.85112541 -0.01398288 -2.65630799
24 H 1.0000 4.91882491 0.74870232 -1.49439972
25 H 1.0000 4.85268624 1.25933668 0.93517816
26 H 1.0000 3.64351310 1.36518534 2.71481885
27 H 1.0000 -1.52428469 0.21876115 2.62616632
28 H 1.0000 -4.25159237 1.20523208 0.53801581
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1422.8422680078
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0083414574 0.0013511857 0.0024153148
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.63125 | 1.39240
3 C | 2 C | 2.62283 | 1.38794
4 C | 3 C | 2.77137 | 1.46655
5 H | 4 C | 2.06899 | 1.09486
6 C | 4 C | 2.78875 | 1.47574
7 C | 6 C | 2.61265 | 1.38256
8 C | 2 C | 2.60855 | 1.38039
8 C | 7 C | 2.71258 | 1.43544
9 O | 8 C | 2.61681 | 1.38476
10 C | 9 O | 2.51330 | 1.32998
11 C | 10 C | 2.65566 | 1.40532
12 C | 11 C | 2.59795 | 1.37478
13 C | 12 C | 2.64650 | 1.40047
14 C | 13 C | 2.62442 | 1.38878
15 C | 10 C | 2.68468 | 1.42067
15 C | 14 C | 2.67869 | 1.41750
16 C | 7 C | 2.74282 | 1.45144
16 C | 15 C | 2.78851 | 1.47562
17 O | 16 C | 2.35917 | 1.24842
18 O | 14 C | 2.58181 | 1.36623
19 O | 6 C | 2.59657 | 1.37404
20 O | 4 C | 2.91374 | 1.54188
21 H | 1 O | 1.81574 | 0.96085
22 H | 3 C | 2.04856 | 1.08405
23 H | 11 C | 2.04107 | 1.08009
24 H | 12 C | 2.04535 | 1.08235
25 H | 13 C | 2.04839 | 1.08396
26 H | 18 O | 1.81821 | 0.96216
27 H | 19 O | 1.86306 | 0.98589
28 H | 20 O | 1.82446 | 0.96546
------------------------------------------------------------------------------
number of included internuclear distances: 30
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 21 H | 106.30
1 O | 2 C | 3 C | 121.04
1 O | 2 C | 8 C | 118.39
3 C | 2 C | 8 C | 120.49
2 C | 3 C | 4 C | 122.18
2 C | 3 C | 22 H | 118.81
4 C | 3 C | 22 H | 118.93
3 C | 4 C | 5 H | 112.12
3 C | 4 C | 6 C | 110.66
3 C | 4 C | 20 O | 110.38
5 H | 4 C | 6 C | 109.94
5 H | 4 C | 20 O | 102.55
6 C | 4 C | 20 O | 110.94
4 C | 6 C | 7 C | 122.46
4 C | 6 C | 19 O | 115.25
7 C | 6 C | 19 O | 122.27
6 C | 7 C | 8 C | 119.48
6 C | 7 C | 16 C | 121.57
8 C | 7 C | 16 C | 118.87
2 C | 8 C | 7 C | 119.32
2 C | 8 C | 9 O | 119.25
7 C | 8 C | 9 O | 121.43
8 C | 9 O | 10 C | 120.65
9 O | 10 C | 11 C | 115.43
9 O | 10 C | 15 C | 122.66
11 C | 10 C | 15 C | 121.91
10 C | 11 C | 12 C | 119.43
10 C | 11 C | 23 H | 118.31
12 C | 11 C | 23 H | 122.26
11 C | 12 C | 13 C | 120.55
11 C | 12 C | 24 H | 119.93
13 C | 12 C | 24 H | 119.52
12 C | 13 C | 14 C | 120.17
12 C | 13 C | 25 H | 120.47
14 C | 13 C | 25 H | 119.36
13 C | 14 C | 15 C | 121.43
13 C | 14 C | 18 O | 119.45
15 C | 14 C | 18 O | 119.12
10 C | 15 C | 14 C | 116.51
10 C | 15 C | 16 C | 119.43
14 C | 15 C | 16 C | 124.04
7 C | 16 C | 15 C | 116.25
7 C | 16 C | 17 O | 121.71
15 C | 16 C | 17 O | 122.04
14 C | 18 O | 26 H | 107.45
6 C | 19 O | 27 H | 104.91
4 C | 20 O | 28 H | 105.69
------------------------------------------------------------------------------
number of included internuclear angles: 47
==============================================================================
Task times cpu: 8521.6s wall: 8545.9s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
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NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 28
No. of electrons : 136
Alpha electrons : 68
Beta electrons : 68
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: 641
number of shells: 263
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.
--- ---------- --------- --------- ---------
O 0.60 49 22.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1336
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 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03267E-07
Largest S eigenvalue : 9.02365E-06
!! The overlap matrix has 12 vectors deemed linearly dependent with
eigenvalues:
1.03D-07 1.75D-07 2.70D-07 3.21D-07 6.55D-07 1.20D-06 1.62D-06 2.55D-06
3.42D-06 4.97D-06 6.57D-06 9.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Time after variat. SCF: 8561.4
Time prior to 1st pass: 8561.6
Grid integrated density: 135.999842925774
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62079014
Stack Space remaining (MW): 62.25 62254876
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -952.4598343578 -2.38D+03 4.82D-07 1.25D-08 8723.3
Grid integrated density: 135.999842925965
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -952.4598343537 4.09D-09 3.73D-07 4.38D-08 8883.1
Total DFT energy = -952.459834353697
One electron energy = -4146.102475161396
Coulomb energy = 1896.655050865916
Exchange-Corr. energy = -125.854678065979
Nuclear repulsion energy = 1422.842268007762
Numeric. integr. density = 135.999842925965
Total iterative time = 321.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906792D+01
MO Center= 6.1D-01, -3.4D-01, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552797 9 O s 215 0.462804 9 O s
223 0.062447 9 O s 426 -0.025050 16 C s
Vector 2 Occ=2.000000D+00 E=-1.906319D+01
MO Center= 2.8D+00, 1.1D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
475 0.552719 18 O s 476 0.463191 18 O s
484 0.041964 18 O s
Vector 3 Occ=2.000000D+00 E=-1.902457D+01
MO Center= -1.4D+00, -1.6D+00, -3.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552719 1 O s 2 0.463235 1 O s
10 0.040021 1 O s
Vector 4 Occ=2.000000D+00 E=-1.899988D+01
MO Center= -2.4D+00, 1.5D-02, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 0.552731 19 O s 505 0.463146 19 O s
513 0.043220 19 O s
Vector 5 Occ=2.000000D+00 E=-1.897728D+01
MO Center= 1.6D-01, 4.6D-01, 2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 0.552715 17 O s 447 0.463154 17 O s
455 0.054895 17 O s 429 -0.031325 16 C pz
426 0.030230 16 C s
Vector 6 Occ=2.000000D+00 E=-1.896291D+01
MO Center= -4.1D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.552706 20 O s 534 0.463293 20 O s
542 0.036027 20 O s
Vector 7 Occ=2.000000D+00 E=-1.014838D+01
MO Center= 2.8D+00, 7.9D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.565315 14 C s 360 0.452671 14 C s
368 0.046772 14 C s 364 0.036364 14 C s
Vector 8 Occ=2.000000D+00 E=-1.013962D+01
MO Center= 1.7D+00, 8.1D-02, -8.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565315 10 C s 244 0.452529 10 C s
252 0.056493 10 C s 248 0.031463 10 C s
Vector 9 Occ=2.000000D+00 E=-1.013552D+01
MO Center= 2.8D-01, 2.4D-01, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 0.565320 16 C s 418 0.452725 16 C s
422 0.036116 16 C s 368 0.033629 14 C s
426 0.031207 16 C s 398 -0.030030 15 C px
252 0.026557 10 C s 136 0.026200 6 C s
Vector 10 Occ=2.000000D+00 E=-1.008783D+01
MO Center= -1.6D+00, -1.1D+00, -1.7D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564944 2 C s 31 0.452369 2 C s
39 0.058841 2 C s 35 0.033775 2 C s
Vector 11 Occ=2.000000D+00 E=-1.008724D+01
MO Center= 4.0D+00, 6.4D-01, -9.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.564976 12 C s 302 0.452615 12 C s
310 0.048209 12 C s 314 -0.044420 12 C s
306 0.037429 12 C s 256 0.035123 10 C s
Vector 12 Occ=2.000000D+00 E=-1.008144D+01
MO Center= -3.1D+00, -4.8D-01, 1.8D-01, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.522637 4 C s 89 0.418552 4 C s
127 0.215588 6 C s 128 0.172611 6 C s
97 0.060159 4 C s 93 0.029572 4 C s
194 0.025654 8 C s
Vector 13 Occ=2.000000D+00 E=-1.008098D+01
MO Center= -2.3D+00, -2.7D-01, 7.7D-01, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.522579 6 C s 128 0.418384 6 C s
88 -0.215681 4 C s 89 -0.172747 4 C s
136 0.047651 6 C s 132 0.031527 6 C s
426 0.025390 16 C s
Vector 14 Occ=2.000000D+00 E=-1.007887D+01
MO Center= -6.2D-01, -5.4D-01, -9.9D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.564964 8 C s 186 0.452099 8 C s
194 0.049940 8 C s 190 0.034182 8 C s
168 -0.025973 7 C pz
Vector 15 Occ=2.000000D+00 E=-1.007555D+01
MO Center= 1.6D+00, 3.7D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.565225 15 C s 389 0.452443 15 C s
393 0.041283 15 C s 397 0.033638 15 C s
314 -0.026563 12 C s
Vector 16 Occ=2.000000D+00 E=-1.007300D+01
MO Center= 4.0D+00, 9.3D-01, 4.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.565058 13 C s 331 0.452579 13 C s
339 0.041906 13 C s 335 0.039799 13 C s
252 0.031747 10 C s
Vector 17 Occ=2.000000D+00 E=-1.006965D+01
MO Center= 2.9D+00, 2.2D-01, -1.6D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.565063 11 C s 273 0.452551 11 C s
277 0.039863 11 C s 281 0.037354 11 C s
368 0.031264 14 C s
Vector 18 Occ=2.000000D+00 E=-1.004090D+01
MO Center= -8.5D-01, -1.5D-01, 3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565194 7 C s 157 0.452418 7 C s
165 0.045130 7 C s 161 0.037315 7 C s
Vector 19 Occ=2.000000D+00 E=-1.001392D+01
MO Center= -2.9D+00, -1.2D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565201 3 C s 60 0.452697 3 C s
68 0.051884 3 C s 64 0.035498 3 C s
Vector 20 Occ=2.000000D+00 E=-9.845715D-01
MO Center= 6.4D-01, -2.9D-01, -1.3D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.495751 9 O s 223 0.347738 9 O s
215 -0.167844 9 O s 248 0.140611 10 C s
214 -0.108570 9 O s 190 0.100782 8 C s
222 0.073095 9 O pz 166 0.068227 7 C px
244 -0.064949 10 C s 398 -0.064283 15 C px
Vector 21 Occ=2.000000D+00 E=-9.706133D-01
MO Center= 2.9D+00, 1.1D+00, 2.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 0.501971 18 O s 484 0.351890 18 O s
476 -0.170576 18 O s 364 0.140345 14 C s
368 0.132149 14 C s 475 -0.110545 18 O s
612 0.089360 26 H s 371 -0.085316 14 C pz
397 -0.078182 15 C s 339 -0.070280 13 C s
Vector 22 Occ=2.000000D+00 E=-9.218725D-01
MO Center= -1.5D+00, -1.5D+00, -2.8D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506967 1 O s 10 0.359924 1 O s
2 -0.172406 1 O s 39 0.154972 2 C s
35 0.120638 2 C s 1 -0.111736 1 O s
194 -0.106773 8 C s 562 0.092418 21 H s
42 0.085456 2 C pz 68 -0.072644 3 C s
Vector 23 Occ=2.000000D+00 E=-9.158761D-01
MO Center= -1.1D+00, 1.7D-01, 2.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
509 0.363938 19 O s 451 0.304441 17 O s
513 0.260757 19 O s 455 0.239820 17 O s
422 0.136364 16 C s 505 -0.123999 19 O s
132 0.108179 6 C s 168 0.108349 7 C pz
447 -0.105810 17 O s 194 0.082329 8 C s
Vector 24 Occ=2.000000D+00 E=-8.895005D-01
MO Center= -9.0D-01, 2.2D-01, 2.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 0.355841 17 O s 509 -0.342215 19 O s
455 0.274054 17 O s 513 -0.236727 19 O s
422 0.151348 16 C s 447 -0.122853 17 O s
505 0.116288 19 O s 132 -0.100775 6 C s
426 0.096019 16 C s 252 0.080537 10 C s
Vector 25 Occ=2.000000D+00 E=-8.373863D-01
MO Center= -3.9D+00, 6.4D-01, -6.3D-02, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 0.506296 20 O s 542 0.351451 20 O s
534 -0.171662 20 O s 93 0.150004 4 C s
533 -0.111400 20 O s 632 0.097442 28 H s
509 -0.083580 19 O s 541 0.069737 20 O pz
513 -0.064389 19 O s 633 0.063474 28 H s
Vector 26 Occ=2.000000D+00 E=-7.544338D-01
MO Center= 2.8D+00, 4.8D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.229449 12 C s 277 0.205858 11 C s
335 0.199383 13 C s 248 0.188404 10 C s
364 0.180621 14 C s 393 0.174327 15 C s
397 0.103553 15 C s 480 -0.095610 18 O s
281 0.092452 11 C s 223 -0.088979 9 O s
Vector 27 Occ=2.000000D+00 E=-7.031611D-01
MO Center= -1.1D+00, -4.1D-01, -3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.238736 7 C s 190 0.224251 8 C s
35 0.172790 2 C s 64 0.149019 3 C s
132 0.148375 6 C s 194 0.141863 8 C s
93 0.118408 4 C s 157 -0.091830 7 C s
422 0.090749 16 C s 538 -0.087652 20 O s
Vector 28 Occ=2.000000D+00 E=-6.673676D-01
MO Center= 2.0D+00, 3.5D-01, -8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 0.276882 15 C s 306 -0.229491 12 C s
335 -0.162866 13 C s 422 0.139192 16 C s
248 0.135690 10 C s 397 0.127790 15 C s
277 -0.124850 11 C s 451 -0.107227 17 O s
389 -0.105619 15 C s 455 -0.106124 17 O s
Vector 29 Occ=2.000000D+00 E=-6.475714D-01
MO Center= 1.7D+00, 2.7D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.237101 11 C s 364 -0.218626 14 C s
335 -0.211388 13 C s 248 0.186733 10 C s
252 0.134328 10 C s 93 0.107877 4 C s
480 0.102797 18 O s 64 0.101890 3 C s
220 0.102308 9 O px 132 0.100555 6 C s
Vector 30 Occ=2.000000D+00 E=-6.171924D-01
MO Center= -8.5D-01, -3.0D-01, -1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.228643 3 C s 161 -0.225717 7 C s
93 0.198816 4 C s 364 0.135101 14 C s
422 -0.134207 16 C s 306 -0.125358 12 C s
35 0.124043 2 C s 68 0.102827 3 C s
165 -0.092224 7 C s 190 -0.091102 8 C s
Vector 31 Occ=2.000000D+00 E=-5.923311D-01
MO Center= -5.5D-01, -3.1D-01, -4.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237337 2 C s 132 -0.216408 6 C s
93 -0.163187 4 C s 190 0.159956 8 C s
335 -0.154382 13 C s 194 0.135296 8 C s
277 0.113254 11 C s 161 -0.111623 7 C s
509 0.101861 19 O s 393 0.092268 15 C s
Vector 32 Occ=2.000000D+00 E=-5.400334D-01
MO Center= 7.8D-01, 7.9D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.190359 4 C s 306 0.182495 12 C s
248 -0.147689 10 C s 335 -0.143535 13 C s
165 -0.138837 7 C s 220 -0.127622 9 O px
35 -0.124560 2 C s 393 0.117413 15 C s
161 -0.111063 7 C s 397 0.106048 15 C s
Vector 33 Occ=2.000000D+00 E=-5.386605D-01
MO Center= 9.5D-01, 1.5D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.196325 14 C s 64 -0.171630 3 C s
132 0.159846 6 C s 277 0.148202 11 C s
422 -0.146902 16 C s 306 -0.112617 12 C s
483 -0.100055 18 O pz 394 0.097192 15 C px
335 -0.094758 13 C s 339 -0.078894 13 C s
Vector 34 Occ=2.000000D+00 E=-5.045474D-01
MO Center= 9.4D-01, 2.0D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.148250 3 C s 483 -0.145302 18 O pz
400 0.131860 15 C pz 248 -0.123000 10 C s
364 0.112823 14 C s 422 0.110796 16 C s
481 -0.110114 18 O px 487 -0.108932 18 O pz
396 0.103047 15 C pz 194 -0.101793 8 C s
Vector 35 Occ=2.000000D+00 E=-4.744194D-01
MO Center= -2.5D-01, -3.3D-01, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.167954 2 C s 132 0.168159 6 C s
220 0.128638 9 O px 9 0.125074 1 O pz
68 -0.116004 3 C s 197 -0.108330 8 C pz
64 -0.107714 3 C s 224 0.105538 9 O px
277 -0.104366 11 C s 306 0.100836 12 C s
Vector 36 Occ=2.000000D+00 E=-4.603250D-01
MO Center= 7.4D-01, 9.2D-03, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.233590 16 C s 277 0.140247 11 C s
306 -0.127383 12 C s 451 -0.114218 17 O s
455 -0.104600 17 O s 9 0.097038 1 O pz
394 -0.091656 15 C px 93 0.090283 4 C s
162 0.088763 7 C px 338 0.085767 13 C pz
Vector 37 Occ=2.000000D+00 E=-4.402950D-01
MO Center= -1.3D-02, -8.1D-02, 9.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.175060 8 C s 252 0.135747 10 C s
168 -0.131481 7 C pz 132 -0.128916 6 C s
93 0.128150 4 C s 164 -0.125517 7 C pz
219 -0.118947 9 O s 64 -0.114248 3 C s
223 -0.108514 9 O s 367 0.097992 14 C pz
Vector 38 Occ=2.000000D+00 E=-4.210489D-01
MO Center= -1.2D+00, -4.6D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.144353 1 O pz 93 0.127984 4 C s
165 0.125592 7 C s 314 0.115007 12 C s
512 0.114101 19 O pz 7 0.112319 1 O px
563 -0.110188 21 H s 13 0.107401 1 O pz
5 0.098498 1 O pz 423 -0.098204 16 C px
Vector 39 Occ=2.000000D+00 E=-4.044606D-01
MO Center= 4.8D-01, 1.1D-01, 4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 -0.140859 18 O pz 166 0.136154 7 C px
396 -0.133463 15 C pz 248 0.126857 10 C s
512 -0.119105 19 O pz 222 0.109916 9 O pz
367 0.108502 14 C pz 487 -0.099909 18 O pz
479 -0.096051 18 O pz 136 0.094728 6 C s
Vector 40 Occ=2.000000D+00 E=-3.935853D-01
MO Center= 2.5D+00, 3.9D-01, -3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.163509 12 C pz 249 0.146169 10 C px
278 -0.136617 11 C px 364 -0.126860 14 C s
481 -0.120280 18 O px 305 0.116953 12 C pz
484 0.117508 18 O s 338 -0.113735 13 C pz
245 0.101397 10 C px 274 -0.098996 11 C px
Vector 41 Occ=2.000000D+00 E=-3.824173D-01
MO Center= 2.0D+00, 3.9D-01, 2.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
603 0.158223 25 H s 336 0.150934 13 C px
220 -0.123654 9 O px 602 0.111872 25 H s
332 0.108801 13 C px 393 0.101182 15 C s
168 0.099822 7 C pz 132 0.096172 6 C s
307 0.095346 12 C px 162 -0.094492 7 C px
Vector 42 Occ=2.000000D+00 E=-3.559529D-01
MO Center= 1.5D-02, -1.9D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.118027 8 C pz 483 0.115912 18 O pz
422 -0.109521 16 C s 9 0.108594 1 O pz
573 0.095377 22 H s 280 -0.090857 11 C pz
487 0.090456 18 O pz 161 0.089398 7 C s
365 -0.088538 14 C px 394 0.087701 15 C px
Vector 43 Occ=2.000000D+00 E=-3.479110D-01
MO Center= 6.7D-01, -8.6D-02, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.188720 9 O py 225 0.163958 9 O py
217 0.128667 9 O py 250 0.113610 10 C py
192 0.107089 8 C py 403 -0.087932 15 C py
9 0.085454 1 O pz 307 -0.084821 12 C px
38 -0.083228 2 C pz 168 -0.082664 7 C pz
Vector 44 Occ=2.000000D+00 E=-3.451174D-01
MO Center= 6.9D-01, 1.4D-01, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.130057 12 C px 221 0.125240 9 O py
423 -0.121835 16 C px 225 0.109886 9 O py
593 0.107850 24 H s 512 -0.097880 19 O pz
135 0.094086 6 C pz 303 0.092138 12 C px
394 0.091135 15 C px 94 -0.090590 4 C px
Vector 45 Occ=2.000000D+00 E=-3.341677D-01
MO Center= -2.8D+00, 2.5D-01, 8.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 0.169753 20 O py 541 0.166553 20 O pz
633 0.162526 28 H s 542 -0.141736 20 O s
97 0.128137 4 C s 544 0.126162 20 O py
95 -0.119788 4 C py 632 0.118964 28 H s
537 0.117697 20 O pz 536 0.116441 20 O py
Vector 46 Occ=2.000000D+00 E=-3.267048D-01
MO Center= -1.4D+00, -6.3D-01, -6.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.155833 1 O px 10 0.144199 1 O s
65 -0.137731 3 C px 35 -0.131702 2 C s
11 0.113695 1 O px 3 0.109594 1 O px
6 0.109922 1 O s 36 0.103303 2 C px
64 0.098976 3 C s 573 0.096545 22 H s
Vector 47 Occ=2.000000D+00 E=-3.117065D-01
MO Center= 8.3D-01, 2.3D-01, 5.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
454 0.132691 17 O pz 481 -0.130509 18 O px
425 -0.105991 16 C pz 485 -0.101547 18 O px
455 0.099155 17 O s 482 0.096977 18 O py
458 0.096123 17 O pz 450 0.093912 17 O pz
484 0.092915 18 O s 249 -0.091113 10 C px
Vector 48 Occ=2.000000D+00 E=-3.086820D-01
MO Center= 1.5D+00, 4.3D-01, 7.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.232526 18 O py 486 0.201562 18 O py
221 -0.162714 9 O py 478 0.158871 18 O py
366 0.147162 14 C py 225 -0.142185 9 O py
217 -0.110374 9 O py 362 0.096439 14 C py
454 -0.085936 17 O pz 370 0.082885 14 C py
Vector 49 Occ=2.000000D+00 E=-3.024336D-01
MO Center= 8.9D-01, 3.1D-01, 9.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
454 0.229234 17 O pz 455 0.222443 17 O s
425 -0.168781 16 C pz 450 0.163296 17 O pz
458 0.158364 17 O pz 222 -0.156335 9 O pz
451 0.148746 17 O s 226 -0.132402 9 O pz
421 -0.115364 16 C pz 484 -0.110898 18 O s
Vector 50 Occ=2.000000D+00 E=-2.998288D-01
MO Center= -1.2D+00, -4.3D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.165346 4 C px 7 0.153500 1 O px
10 0.125875 1 O s 118 -0.119761 5 H s
11 0.117840 1 O px 90 0.112595 4 C px
3 0.108128 1 O px 6 0.106509 1 O s
133 -0.096240 6 C px 117 -0.093798 5 H s
Vector 51 Occ=2.000000D+00 E=-2.861519D-01
MO Center= 2.4D+00, 4.1D-01, -1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.147381 12 C pz 603 -0.140855 25 H s
338 -0.137266 13 C pz 280 -0.120972 11 C pz
602 -0.112083 25 H s 278 -0.108390 11 C px
583 0.108840 23 H s 336 -0.107031 13 C px
305 0.102009 12 C pz 604 -0.098816 25 H s
Vector 52 Occ=2.000000D+00 E=-2.776518D-01
MO Center= -7.7D-01, 5.3D-02, 9.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.175735 17 O py 424 0.165672 16 C py
457 0.152579 17 O py 511 0.145159 19 O py
515 0.128747 19 O py 449 0.119932 17 O py
134 0.115196 6 C py 420 0.110262 16 C py
163 0.104204 7 C py 428 0.100810 16 C py
Vector 53 Occ=2.000000D+00 E=-2.700334D-01
MO Center= 1.0D+00, 1.8D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.174037 18 O px 484 -0.149398 18 O s
365 -0.132329 14 C px 485 0.131383 18 O px
8 -0.121548 1 O py 477 0.121610 18 O px
222 0.109935 9 O pz 12 -0.107150 1 O py
369 -0.104548 14 C px 613 0.100355 26 H s
Vector 54 Occ=2.000000D+00 E=-2.635954D-01
MO Center= -9.2D-01, -7.7D-01, -1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.251940 1 O py 12 0.220820 1 O py
4 0.172857 1 O py 37 0.121747 2 C py
38 -0.099852 2 C pz 45 0.093012 2 C py
166 0.092686 7 C px 540 0.092960 20 O py
426 -0.087295 16 C s 222 0.081568 9 O pz
Vector 55 Occ=2.000000D+00 E=-2.563984D-01
MO Center= 4.5D-01, 1.0D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -0.144390 19 O px 255 0.140544 10 C pz
514 -0.118093 19 O px 222 -0.110803 9 O pz
251 0.105168 10 C pz 483 -0.105635 18 O pz
506 -0.100727 19 O px 513 0.099264 19 O s
453 -0.094628 17 O py 487 -0.094051 18 O pz
Vector 56 Occ=2.000000D+00 E=-2.498326D-01
MO Center= -1.2D+00, 3.0D-02, 7.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.162072 6 C px 104 0.159125 4 C pz
453 -0.158247 17 O py 457 -0.138617 17 O py
72 0.128871 3 C s 511 0.125369 19 O py
424 -0.123088 16 C py 510 0.118313 19 O px
515 0.111358 19 O py 541 0.111889 20 O pz
Vector 57 Occ=2.000000D+00 E=-2.342729D-01
MO Center= 6.3D-01, -9.8D-02, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.152204 18 O py 486 0.137452 18 O py
308 -0.131125 12 C py 36 -0.126832 2 C px
279 -0.123398 11 C py 7 0.111182 1 O px
141 0.110525 6 C px 478 0.104152 18 O py
65 0.100464 3 C px 312 -0.100517 12 C py
Vector 58 Occ=2.000000D+00 E=-2.250322D-01
MO Center= -4.9D-01, -1.3D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.129019 12 C py 511 0.119243 19 O py
515 0.107989 19 O py 36 -0.103393 2 C px
221 -0.098875 9 O py 312 0.098032 12 C py
482 -0.097083 18 O py 573 -0.092428 22 H s
133 0.091485 6 C px 94 -0.090293 4 C px
Vector 59 Occ=2.000000D+00 E=-2.206895D-01
MO Center= -1.6D+00, -6.0D-01, -3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.173809 19 O py 515 0.158387 19 O py
7 -0.149761 1 O px 8 -0.140917 1 O py
11 -0.130075 1 O px 12 -0.129317 1 O py
67 0.120093 3 C pz 507 0.119090 19 O py
510 -0.117973 19 O px 9 0.107105 1 O pz
Vector 60 Occ=2.000000D+00 E=-2.175453D-01
MO Center= -8.1D-01, -2.8D-01, -3.7D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.204739 9 O pz 226 0.177413 9 O pz
510 -0.151739 19 O px 197 -0.142424 8 C pz
218 0.142390 9 O pz 164 0.140969 7 C pz
193 -0.135826 8 C pz 514 -0.136083 19 O px
137 0.131309 6 C px 512 0.126818 19 O pz
Vector 61 Occ=2.000000D+00 E=-1.933888D-01
MO Center= -3.3D+00, 2.1D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
541 0.257108 20 O pz 545 0.213129 20 O pz
141 0.200499 6 C px 537 0.180089 20 O pz
542 -0.179590 20 O s 104 0.175633 4 C pz
511 -0.175678 19 O py 515 -0.159441 19 O py
96 -0.146836 4 C pz 538 -0.128994 20 O s
Vector 62 Occ=2.000000D+00 E=-1.599455D-01
MO Center= -6.5D-03, -2.8D-01, -5.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.171530 1 O py 12 0.162707 1 O py
192 -0.156511 8 C py 163 -0.146885 7 C py
250 0.136157 10 C py 196 -0.132114 8 C py
511 0.127772 19 O py 167 -0.120682 7 C py
515 0.120777 19 O py 4 0.118050 1 O py
Vector 63 Occ=2.000000D+00 E=-1.436710D-01
MO Center= 1.7D+00, 4.4D-01, 6.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
395 0.223147 15 C py 453 -0.194563 17 O py
457 -0.182187 17 O py 399 0.177230 15 C py
391 0.145521 15 C py 403 0.140820 15 C py
449 -0.133834 17 O py 482 -0.134424 18 O py
308 -0.131130 12 C py 486 -0.128555 18 O py
Vector 64 Occ=2.000000D+00 E=-1.356901D-01
MO Center= -2.0D+00, 4.9D-01, 8.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.255775 17 O px 456 0.256459 17 O px
539 0.243412 20 O px 543 0.234454 20 O px
448 0.178901 17 O px 535 0.169359 20 O px
97 -0.167546 4 C s 427 -0.163207 16 C px
540 0.163558 20 O py 544 0.152573 20 O py
Vector 65 Occ=2.000000D+00 E=-1.220755D-01
MO Center= -1.1D+00, 3.7D-01, 7.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 0.231225 17 O px 452 0.229965 17 O px
539 -0.199474 20 O px 543 -0.191175 20 O px
448 0.161004 17 O px 427 -0.140279 16 C px
535 -0.138677 20 O px 97 0.128187 4 C s
540 -0.126434 20 O py 544 -0.121534 20 O py
Vector 66 Occ=2.000000D+00 E=-1.205243D-01
MO Center= 1.2D+00, 3.6D-01, 3.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.167535 11 C py 337 -0.168242 13 C py
341 -0.161475 13 C py 283 0.151725 11 C py
221 -0.138918 9 O py 225 -0.135902 9 O py
539 -0.132579 20 O px 543 -0.126540 20 O px
482 0.123641 18 O py 486 0.121117 18 O py
Vector 67 Occ=2.000000D+00 E=-8.461543D-02
MO Center= -1.7D+00, -7.9D-01, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.167958 2 C py 66 -0.167635 3 C py
163 0.168182 7 C py 41 -0.163558 2 C py
12 0.161787 1 O py 8 0.160788 1 O py
171 0.155419 7 C py 70 -0.145076 3 C py
71 0.145168 3 C pz 167 0.134318 7 C py
Vector 68 Occ=2.000000D+00 E=-7.211225D-03
MO Center= -1.6D+00, -4.3D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.221102 6 C py 196 0.219264 8 C py
200 0.212974 8 C py 75 0.209133 3 C pz
192 0.203831 8 C py 134 -0.189362 6 C py
403 0.168037 15 C py 171 -0.153558 7 C py
70 -0.148624 3 C py 120 -0.145485 5 H s
Vector 69 Occ=0.000000D+00 E= 5.736067D-02
MO Center= 1.2D+00, 2.1D-01, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.313556 12 C py 104 0.254211 4 C pz
428 0.237237 16 C py 312 0.228683 12 C py
73 -0.225919 3 C px 199 -0.212288 8 C px
370 -0.201275 14 C py 74 0.200104 3 C py
46 0.187533 2 C pz 424 0.187302 16 C py
Vector 70 Occ=0.000000D+00 E= 6.304454D-02
MO Center= 5.6D+00, 1.5D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.644214 12 C s 605 -3.569147 25 H s
344 2.333496 13 C px 256 -2.113875 10 C s
343 1.823238 13 C s 595 -1.800709 24 H s
286 -1.737165 11 C px 402 1.725540 15 C px
72 1.570668 3 C s 317 -1.519114 12 C pz
Vector 71 Occ=0.000000D+00 E= 7.987264D-02
MO Center= 5.1D+00, 9.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
595 4.775528 24 H s 315 -3.248217 12 C px
317 1.771850 12 C pz 375 1.729150 14 C pz
585 1.437795 23 H s 615 -1.402051 26 H s
344 1.392532 13 C px 605 -1.360841 25 H s
201 -0.972144 8 C pz 314 -0.887446 12 C s
Vector 72 Occ=0.000000D+00 E= 9.054164D-02
MO Center= -2.6D+00, -2.0D+00, -3.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 2.928783 22 H s 565 1.989087 21 H s
73 1.823691 3 C px 46 1.806688 2 C pz
74 1.612050 3 C py 585 1.592435 23 H s
199 1.490119 8 C px 170 1.437957 7 C px
288 1.313709 11 C pz 43 -1.215481 2 C s
Vector 73 Occ=0.000000D+00 E= 9.825799D-02
MO Center= 2.1D+00, 5.0D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.936434 13 C py 258 0.648695 10 C py
120 -0.595452 5 H s 431 -0.529154 16 C px
72 0.518581 3 C s 403 -0.428789 15 C py
635 -0.409220 28 H s 75 0.378364 3 C pz
402 0.378437 15 C px 170 0.376221 7 C px
Vector 74 Occ=0.000000D+00 E= 1.026623D-01
MO Center= 3.4D+00, 3.7D-01, -1.3D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.940816 12 C s 585 -5.604932 23 H s
288 -5.324065 11 C pz 605 4.956090 25 H s
256 -3.526232 10 C s 344 -3.354167 13 C px
259 3.181515 10 C pz 286 -2.558263 11 C px
375 2.520435 14 C pz 404 -2.531798 15 C pz
Vector 75 Occ=0.000000D+00 E= 1.071377D-01
MO Center= -3.4D+00, -3.0D-01, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.103086 5 H s 101 -2.038501 4 C s
102 1.637596 4 C px 314 -1.607790 12 C s
141 1.545181 6 C px 140 -1.390882 6 C s
72 -1.346361 3 C s 635 1.329855 28 H s
46 -1.316550 2 C pz 565 -1.310370 21 H s
Vector 76 Occ=0.000000D+00 E= 1.193790D-01
MO Center= -1.3D+00, 3.4D-01, 2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 3.715163 22 H s 314 3.374006 12 C s
199 3.247638 8 C px 75 2.906035 3 C pz
256 -2.776395 10 C s 605 -2.682098 25 H s
346 2.489859 13 C pz 72 2.177687 3 C s
74 1.888048 3 C py 73 1.845030 3 C px
Vector 77 Occ=0.000000D+00 E= 1.228413D-01
MO Center= 1.7D+00, 1.1D-01, -6.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
605 5.256967 25 H s 595 -5.210933 24 H s
314 -5.116475 12 C s 256 4.810883 10 C s
315 4.468812 12 C px 585 3.615115 23 H s
199 -3.314046 8 C px 575 -3.317462 22 H s
72 -3.220320 3 C s 344 -3.143434 13 C px
Vector 78 Occ=0.000000D+00 E= 1.272366D-01
MO Center= 3.6D-01, -1.2D-01, -5.3D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.121511 12 C px 256 5.070354 10 C s
595 -5.041029 24 H s 585 4.367414 23 H s
343 -4.193569 13 C s 605 4.199872 25 H s
314 -3.875852 12 C s 288 3.644634 11 C pz
286 3.469927 11 C px 285 3.337631 11 C s
Vector 79 Occ=0.000000D+00 E= 1.328360D-01
MO Center= -2.2D-01, -1.6D-01, 1.1D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.643009 12 C s 256 3.443614 10 C s
346 -2.858441 13 C pz 375 2.654446 14 C pz
73 -2.561371 3 C px 103 2.530442 4 C py
575 -2.410033 22 H s 199 -2.394354 8 C px
625 2.343916 27 H s 120 2.320889 5 H s
Vector 80 Occ=0.000000D+00 E= 1.398546D-01
MO Center= -8.7D-01, -3.3D-01, 2.0D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 5.899987 22 H s 120 -4.583042 5 H s
73 3.052562 3 C px 74 3.009799 3 C py
256 2.574904 10 C s 75 2.445640 3 C pz
102 -2.330144 4 C px 103 -2.195566 4 C py
286 2.186439 11 C px 72 -2.132500 3 C s
Vector 81 Occ=0.000000D+00 E= 1.421157D-01
MO Center= 3.0D+00, 9.3D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.892561 8 C px 314 1.881611 12 C s
73 1.768235 3 C px 432 -1.740333 16 C py
103 -1.670021 4 C py 170 -1.612381 7 C px
120 -1.571193 5 H s 140 1.541781 6 C s
403 1.490993 15 C py 256 -1.275663 10 C s
Vector 82 Occ=0.000000D+00 E= 1.505559D-01
MO Center= -1.7D+00, -3.7D-01, 1.2D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 -5.122402 22 H s 120 4.821824 5 H s
141 4.027021 6 C px 72 3.999540 3 C s
314 3.821068 12 C s 625 -3.372674 27 H s
73 -3.102373 3 C px 143 3.089466 6 C pz
595 2.798660 24 H s 103 2.775546 4 C py
Vector 83 Occ=0.000000D+00 E= 1.637196D-01
MO Center= -2.7D-01, -1.4D+00, -7.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.680889 8 C px 343 -4.897113 13 C s
46 -4.702955 2 C pz 346 4.692856 13 C pz
431 -4.637485 16 C px 172 -4.610458 7 C pz
257 4.578834 10 C px 75 3.554731 3 C pz
373 -3.564316 14 C px 375 -3.513064 14 C pz
Vector 84 Occ=0.000000D+00 E= 1.684345D-01
MO Center= 4.8D+00, 1.6D+00, 2.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.268971 12 C s 256 -10.517994 10 C s
72 7.777080 3 C s 257 7.496402 10 C px
199 7.445182 8 C px 346 7.436287 13 C pz
605 -6.689328 25 H s 259 6.497932 10 C pz
286 -6.332853 11 C px 101 5.048380 4 C s
Vector 85 Occ=0.000000D+00 E= 1.755846D-01
MO Center= 2.8D+00, 7.3D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 3.933419 15 C py 258 -3.381375 10 C py
374 -2.844269 14 C py 314 -2.480840 12 C s
432 -2.196866 16 C py 256 2.057511 10 C s
287 2.002925 11 C py 402 -1.867084 15 C px
72 -1.550426 3 C s 286 1.405050 11 C px
Vector 86 Occ=0.000000D+00 E= 1.791670D-01
MO Center= -4.1D-01, -2.9D-01, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 -2.877199 13 C pz 375 2.868309 14 C pz
46 2.701936 2 C pz 285 -2.631175 11 C s
565 2.116354 21 H s 316 -2.097043 12 C py
258 -2.082280 10 C py 172 2.059652 7 C pz
605 1.986849 25 H s 199 -1.968509 8 C px
Vector 87 Occ=0.000000D+00 E= 1.810380D-01
MO Center= 2.0D+00, 4.7D-01, -8.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.712760 11 C px 314 -3.693222 12 C s
256 3.326461 10 C s 101 -3.098584 4 C s
402 -3.105362 15 C px 104 3.023231 4 C pz
199 -3.014531 8 C px 257 -2.935934 10 C px
595 2.821656 24 H s 43 2.751132 2 C s
Vector 88 Occ=0.000000D+00 E= 1.827796D-01
MO Center= 3.0D+00, 6.6D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
595 5.791677 24 H s 317 4.627522 12 C pz
343 -4.376182 13 C s 315 -3.802063 12 C px
402 -3.786732 15 C px 372 -3.363520 14 C s
286 2.861527 11 C px 346 2.709855 13 C pz
433 -2.430294 16 C pz 44 -2.277807 2 C px
Vector 89 Occ=0.000000D+00 E= 1.873898D-01
MO Center= 2.4D+00, 1.0D-02, -1.0D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -10.040011 12 C s 256 9.569284 10 C s
286 6.618284 11 C px 375 -6.404616 14 C pz
315 5.952411 12 C px 72 -5.800584 3 C s
259 -5.461044 10 C pz 595 -4.818701 24 H s
285 4.704750 11 C s 198 3.935463 8 C s
Vector 90 Occ=0.000000D+00 E= 1.882746D-01
MO Center= 1.1D-01, -3.2D-01, 1.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.120918 8 C px 104 -3.750865 4 C pz
46 3.584469 2 C pz 259 3.105403 10 C pz
45 2.819393 2 C py 171 2.675447 7 C py
140 2.656049 6 C s 101 2.314627 4 C s
459 -2.123982 17 O s 75 -2.100092 3 C pz
Vector 91 Occ=0.000000D+00 E= 1.938609D-01
MO Center= -3.7D-01, 3.8D-01, -1.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.831478 4 C px 433 2.831993 16 C pz
625 -2.735197 27 H s 120 2.559538 5 H s
345 -2.563136 13 C py 104 -2.543641 4 C pz
170 2.493521 7 C px 259 2.367587 10 C pz
605 2.350797 25 H s 402 2.313416 15 C px
Vector 92 Occ=0.000000D+00 E= 1.962910D-01
MO Center= -1.3D+00, -1.2D+00, -2.0D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 5.800260 3 C pz 74 5.735747 3 C py
575 5.605457 22 H s 199 5.449703 8 C px
346 5.325173 13 C pz 404 5.349733 15 C pz
343 -4.793965 13 C s 288 4.474902 11 C pz
605 -4.379938 25 H s 46 4.173362 2 C pz
Vector 93 Occ=0.000000D+00 E= 2.050642D-01
MO Center= 1.3D+00, -1.5D-01, -1.2D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.981447 12 C s 288 -9.343400 11 C pz
256 -8.677045 10 C s 585 -8.611893 23 H s
286 -8.274657 11 C px 605 6.590920 25 H s
344 -6.385989 13 C px 198 -6.240383 8 C s
404 -6.139932 15 C pz 259 5.993223 10 C pz
Vector 94 Occ=0.000000D+00 E= 2.061469D-01
MO Center= -1.4D+00, -2.7D-01, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.821858 12 C s 72 6.255886 3 C s
104 4.417229 4 C pz 256 -4.324110 10 C s
288 -4.305466 11 C pz 75 4.024284 3 C pz
286 -3.831956 11 C px 585 -3.300874 23 H s
344 -3.266826 13 C px 103 3.179652 4 C py
Vector 95 Occ=0.000000D+00 E= 2.081601D-01
MO Center= -1.8D+00, -2.0D-01, 3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.860718 4 C pz 72 5.125189 3 C s
120 -4.308982 5 H s 314 4.238231 12 C s
142 4.134280 6 C py 141 3.514594 6 C px
171 -3.392756 7 C py 346 3.146400 13 C pz
73 -3.062908 3 C px 343 -3.019908 13 C s
Vector 96 Occ=0.000000D+00 E= 2.123191D-01
MO Center= 4.4D-01, -3.5D-01, -4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.547005 12 C s 256 -7.077367 10 C s
288 -6.825999 11 C pz 344 -5.732772 13 C px
286 -5.124484 11 C px 259 4.931615 10 C pz
72 4.544250 3 C s 585 -4.510856 23 H s
257 4.318698 10 C px 605 4.081216 25 H s
Vector 97 Occ=0.000000D+00 E= 2.187881D-01
MO Center= -1.9D-01, 3.2D-01, -9.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.602354 2 C pz 75 -4.745385 3 C pz
199 4.590114 8 C px 257 3.941385 10 C px
201 -3.810874 8 C pz 288 -3.696378 11 C pz
141 3.583378 6 C px 317 3.383305 12 C pz
343 -3.267963 13 C s 103 -3.151853 4 C py
Vector 98 Occ=0.000000D+00 E= 2.205868D-01
MO Center= -4.9D-02, -3.7D-01, 1.8D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -5.230865 14 C py 345 4.844956 13 C py
403 4.322516 15 C py 120 4.111557 5 H s
199 4.028323 8 C px 314 -3.521051 12 C s
102 3.469539 4 C px 171 -3.382234 7 C py
142 2.845624 6 C py 200 2.606138 8 C py
Vector 99 Occ=0.000000D+00 E= 2.273634D-01
MO Center= -1.2D+00, -3.6D-01, -8.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.316594 8 C px 73 5.302374 3 C px
575 5.204838 22 H s 402 4.946153 15 C px
315 -4.904610 12 C px 344 4.906958 13 C px
74 4.342376 3 C py 431 -4.331042 16 C px
288 -3.827211 11 C pz 170 3.514458 7 C px
Vector 100 Occ=0.000000D+00 E= 2.310398D-01
MO Center= 1.3D+00, -2.5D-01, -2.8D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.752931 12 C s 256 -18.814674 10 C s
72 16.499718 3 C s 315 -15.889756 12 C px
343 12.497253 13 C s 286 -11.122492 11 C px
285 -10.919579 11 C s 141 8.842869 6 C px
595 7.941926 24 H s 259 7.527360 10 C pz
Vector 101 Occ=0.000000D+00 E= 2.339800D-01
MO Center= 1.4D-01, 9.1D-02, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.052104 12 C s 256 -9.351895 10 C s
343 9.308384 13 C s 72 8.371009 3 C s
285 -8.008054 11 C s 286 -7.985496 11 C px
141 7.351838 6 C px 74 6.024964 3 C py
315 -5.764740 12 C px 257 -5.543677 10 C px
Vector 102 Occ=0.000000D+00 E= 2.378404D-01
MO Center= -1.3D-01, 2.4D-01, -4.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 6.578635 12 C pz 314 6.018426 12 C s
199 5.901554 8 C px 595 5.343426 24 H s
372 -5.222655 14 C s 120 5.024484 5 H s
257 4.756519 10 C px 171 -4.674530 7 C py
104 -4.619411 4 C pz 256 -4.548775 10 C s
Vector 103 Occ=0.000000D+00 E= 2.407430D-01
MO Center= 1.6D+00, 7.3D-02, 7.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.292083 12 C s 256 -12.684363 10 C s
286 -9.384803 11 C px 343 8.158617 13 C s
285 -7.810217 11 C s 315 -6.780569 12 C px
72 6.257629 3 C s 375 -5.090201 14 C pz
198 -4.834437 8 C s 605 -4.737691 25 H s
Vector 104 Occ=0.000000D+00 E= 2.425479D-01
MO Center= 9.1D-01, -1.4D-01, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 10.037996 13 C s 285 -8.254726 11 C s
314 -7.021107 12 C s 372 6.841550 14 C s
315 -6.751015 12 C px 170 6.359761 7 C px
402 5.807665 15 C px 199 -5.762847 8 C px
346 -5.711989 13 C pz 141 -5.493011 6 C px
Vector 105 Occ=0.000000D+00 E= 2.448997D-01
MO Center= 3.8D-02, -5.6D-02, -3.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.382860 12 C s 72 12.104617 3 C s
141 10.166329 6 C px 172 -8.470390 7 C pz
75 8.220635 3 C pz 104 8.246693 4 C pz
256 -7.047993 10 C s 140 -6.608327 6 C s
103 6.449903 4 C py 46 -5.316121 2 C pz
Vector 106 Occ=0.000000D+00 E= 2.509005D-01
MO Center= 2.5D-01, -3.3D-01, -8.3D-02, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 27.420902 13 C s 285 -21.947947 11 C s
317 -19.613929 12 C pz 199 -16.287504 8 C px
346 -15.189827 13 C pz 372 13.797358 14 C s
315 -11.986442 12 C px 257 -11.694251 10 C px
141 -11.628048 6 C px 286 -11.534128 11 C px
Vector 107 Occ=0.000000D+00 E= 2.554235D-01
MO Center= -1.2D-01, -6.1D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.359422 12 C s 72 7.077960 3 C s
256 -5.574335 10 C s 74 5.534400 3 C py
45 -4.787171 2 C py 104 4.629310 4 C pz
372 -4.173313 14 C s 170 3.847099 7 C px
75 3.673412 3 C pz 344 -3.544918 13 C px
Vector 108 Occ=0.000000D+00 E= 2.619758D-01
MO Center= -6.9D-01, -2.3D-01, -9.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 24.883241 10 C s 285 21.272081 11 C s
286 21.017189 11 C px 314 -20.610192 12 C s
43 19.198137 2 C s 343 -19.009942 13 C s
75 18.899961 3 C pz 104 17.661790 4 C pz
317 17.183428 12 C pz 141 16.943117 6 C px
Vector 109 Occ=0.000000D+00 E= 2.653460D-01
MO Center= -5.5D-01, -5.7D-01, -2.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.968005 12 C s 256 -11.039161 10 C s
286 -6.675476 11 C px 103 -5.984844 4 C py
43 -5.764605 2 C s 285 -5.648391 11 C s
72 5.312419 3 C s 259 5.278073 10 C pz
46 5.016630 2 C pz 201 -4.834775 8 C pz
Vector 110 Occ=0.000000D+00 E= 2.687509D-01
MO Center= -1.5D+00, -9.6D-01, 7.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.824348 3 C s 314 11.364466 12 C s
73 -10.840107 3 C px 141 10.167170 6 C px
343 10.212357 13 C s 104 9.262552 4 C pz
199 -9.115498 8 C px 257 -8.599499 10 C px
198 -8.089382 8 C s 285 -7.724767 11 C s
Vector 111 Occ=0.000000D+00 E= 2.748169D-01
MO Center= -9.5D-01, 3.1D-01, -4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.083345 12 C s 72 9.823003 3 C s
256 -7.100182 10 C s 199 6.931449 8 C px
343 -6.564950 13 C s 346 6.183179 13 C pz
257 5.876553 10 C px 372 -5.434714 14 C s
172 -4.519503 7 C pz 103 4.388070 4 C py
Vector 112 Occ=0.000000D+00 E= 2.835555D-01
MO Center= 2.4D-01, 5.6D-01, 2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.905195 12 C s 256 -11.598602 10 C s
72 8.648191 3 C s 375 -7.005089 14 C pz
286 -6.242852 11 C px 344 6.133575 13 C px
605 -5.947629 25 H s 172 -5.905946 7 C pz
346 5.153491 13 C pz 373 -5.035004 14 C px
Vector 113 Occ=0.000000D+00 E= 2.852574D-01
MO Center= -9.3D-02, -5.9D-02, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.814346 3 C s 375 -6.242587 14 C pz
256 -5.865230 10 C s 170 5.751701 7 C px
104 5.410776 4 C pz 314 5.362116 12 C s
75 4.732267 3 C pz 74 4.594301 3 C py
402 4.466167 15 C px 431 -4.227022 16 C px
Vector 114 Occ=0.000000D+00 E= 2.910177D-01
MO Center= 5.8D-02, -1.6D-01, 7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -26.881769 12 C s 256 25.401337 10 C s
286 18.004980 11 C px 285 17.749330 11 C s
343 -14.843460 13 C s 72 -12.304868 3 C s
317 12.111614 12 C pz 198 11.757602 8 C s
43 10.777870 2 C s 315 10.777403 12 C px
Vector 115 Occ=0.000000D+00 E= 2.950775D-01
MO Center= -4.6D-01, 3.6D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.715894 4 C py 104 9.504474 4 C pz
73 -9.069212 3 C px 72 9.009442 3 C s
140 -7.646591 6 C s 141 6.943684 6 C px
199 -6.599740 8 C px 75 6.315361 3 C pz
43 6.202914 2 C s 200 -5.448280 8 C py
Vector 116 Occ=0.000000D+00 E= 2.963259D-01
MO Center= -2.8D-01, -4.3D-01, -7.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.084050 3 C px 343 11.248107 13 C s
285 -11.023501 11 C s 104 -10.626799 4 C pz
256 -9.633341 10 C s 286 -8.793870 11 C px
140 8.718702 6 C s 43 -8.580848 2 C s
317 -8.128513 12 C pz 403 7.596672 15 C py
Vector 117 Occ=0.000000D+00 E= 3.053680D-01
MO Center= -3.9D-01, -4.1D-01, -3.8D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.654974 12 C s 256 -13.448319 10 C s
286 -7.228674 11 C px 257 5.641367 10 C px
259 5.460793 10 C pz 43 -5.206771 2 C s
72 5.066627 3 C s 101 5.071592 4 C s
372 -5.070692 14 C s 75 -4.934996 3 C pz
Vector 118 Occ=0.000000D+00 E= 3.081630D-01
MO Center= 1.2D+00, -7.3D-02, 7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -18.577784 13 C s 285 18.393739 11 C s
346 13.533087 13 C pz 317 11.053556 12 C pz
257 10.700932 10 C px 199 9.819932 8 C px
315 9.175638 12 C px 286 9.116809 11 C px
198 8.437672 8 C s 141 7.658144 6 C px
Vector 119 Occ=0.000000D+00 E= 3.107382D-01
MO Center= 1.1D+00, 6.8D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 23.691259 11 C s 343 -23.012529 13 C s
317 16.823063 12 C pz 256 14.973172 10 C s
286 14.614229 11 C px 104 13.341162 4 C pz
43 12.743762 2 C s 141 12.205251 6 C px
315 12.114973 12 C px 73 -12.054339 3 C px
Vector 120 Occ=0.000000D+00 E= 3.189325D-01
MO Center= -1.3D-01, 3.9D-01, -6.0D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 29.300242 12 C s 72 26.141501 3 C s
141 19.881008 6 C px 256 -19.062810 10 C s
104 16.012294 4 C pz 286 -13.083131 11 C px
75 10.666577 3 C pz 140 -10.637062 6 C s
172 -8.308099 7 C pz 198 -8.225795 8 C s
Vector 121 Occ=0.000000D+00 E= 3.232440D-01
MO Center= -1.1D-01, -3.0D-01, 5.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.797711 10 C px 314 6.711070 12 C s
170 6.354073 7 C px 258 6.150002 10 C py
256 -5.165260 10 C s 346 4.876008 13 C pz
199 4.832644 8 C px 101 4.753815 4 C s
343 -4.423492 13 C s 141 -4.172870 6 C px
Vector 122 Occ=0.000000D+00 E= 3.287824D-01
MO Center= -3.8D-01, 4.5D-02, 1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 15.841705 3 C pz 143 13.772016 6 C pz
43 12.407512 2 C s 256 11.665134 10 C s
101 -11.302088 4 C s 257 -10.565169 10 C px
199 -9.638029 8 C px 259 -9.429651 10 C pz
140 -9.273459 6 C s 44 -9.010140 2 C px
Vector 123 Occ=0.000000D+00 E= 3.322165D-01
MO Center= 7.9D-01, 2.6D-01, 7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 42.889356 12 C s 256 -27.305266 10 C s
72 21.516846 3 C s 259 18.924877 10 C pz
286 -16.479890 11 C px 372 -15.325837 14 C s
172 -13.702543 7 C pz 199 13.176702 8 C px
141 12.878218 6 C px 257 12.382144 10 C px
Vector 124 Occ=0.000000D+00 E= 3.394558D-01
MO Center= -6.1D-02, -5.5D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.027430 13 C s 257 -8.773119 10 C px
46 8.390135 2 C pz 285 -7.879644 11 C s
171 7.598239 7 C py 317 -6.501389 12 C pz
402 6.279717 15 C px 259 -6.012668 10 C pz
372 5.526925 14 C s 72 5.226451 3 C s
Vector 125 Occ=0.000000D+00 E= 3.406547D-01
MO Center= 4.2D-01, -2.6D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 11.768028 3 C pz 72 10.799931 3 C s
141 9.993753 6 C px 140 -9.330714 6 C s
104 8.920026 4 C pz 257 -7.619243 10 C px
103 7.358114 4 C py 288 -6.753057 11 C pz
44 -6.427477 2 C px 43 6.078174 2 C s
Vector 126 Occ=0.000000D+00 E= 3.463220D-01
MO Center= -6.1D-02, 1.1D-01, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.471957 12 C s 140 8.227221 6 C s
258 7.685778 10 C py 403 -7.557172 15 C py
104 -7.203506 4 C pz 259 6.899556 10 C pz
171 6.552218 7 C py 75 -5.995055 3 C pz
286 -5.948920 11 C px 74 -5.893605 3 C py
Vector 127 Occ=0.000000D+00 E= 3.491685D-01
MO Center= -4.4D-02, 1.2D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.891665 13 C s 285 -12.131425 11 C s
286 -9.234424 11 C px 317 -8.763226 12 C pz
258 -8.247377 10 C py 314 7.847858 12 C s
256 -7.762961 10 C s 200 7.532601 8 C py
104 -6.742158 4 C pz 403 6.617999 15 C py
Vector 128 Occ=0.000000D+00 E= 3.526130D-01
MO Center= 4.7D-01, -8.1D-02, -5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.395542 12 C s 256 -14.155916 10 C s
199 13.742545 8 C px 343 -13.385406 13 C s
372 -12.932464 14 C s 257 10.621859 10 C px
172 -9.883639 7 C pz 346 9.009405 13 C pz
259 8.690245 10 C pz 141 8.167134 6 C px
Vector 129 Occ=0.000000D+00 E= 3.586385D-01
MO Center= -6.1D-01, 2.8D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 17.634314 6 C px 72 13.737557 3 C s
104 12.956843 4 C pz 314 12.011616 12 C s
75 11.484490 3 C pz 44 -9.046900 2 C px
74 7.505219 3 C py 140 -7.513838 6 C s
346 7.091780 13 C pz 46 -6.284112 2 C pz
Vector 130 Occ=0.000000D+00 E= 3.639655D-01
MO Center= 2.5D-01, -2.7D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -21.837408 12 C s 256 19.920412 10 C s
72 -17.665829 3 C s 286 13.568633 11 C px
285 10.030727 11 C s 259 -9.096509 10 C pz
315 9.070291 12 C px 141 -8.984240 6 C px
402 -7.556175 15 C px 373 7.490540 14 C px
Vector 131 Occ=0.000000D+00 E= 3.700645D-01
MO Center= 6.2D-02, -2.2D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.457302 8 C px 343 -15.015068 13 C s
346 12.305373 13 C pz 285 9.846845 11 C s
72 8.012304 3 C s 431 -7.605469 16 C px
103 7.165952 4 C py 75 7.055987 3 C pz
201 -6.985024 8 C pz 315 7.012065 12 C px
Vector 132 Occ=0.000000D+00 E= 3.726760D-01
MO Center= 3.1D-01, 4.7D-02, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 15.483648 13 C s 285 -13.385638 11 C s
286 -12.294842 11 C px 317 -11.305157 12 C pz
256 -10.327459 10 C s 314 8.667753 12 C s
402 7.791719 15 C px 44 6.601493 2 C px
433 6.549597 16 C pz 259 6.354662 10 C pz
Vector 133 Occ=0.000000D+00 E= 3.772265D-01
MO Center= -2.1D-01, 3.6D-02, -1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.258346 12 C s 199 16.038337 8 C px
141 14.690011 6 C px 372 -12.467505 14 C s
256 -12.208618 10 C s 72 12.130135 3 C s
201 -11.804895 8 C pz 343 -11.615061 13 C s
259 10.590054 10 C pz 346 8.489071 13 C pz
Vector 134 Occ=0.000000D+00 E= 3.821582D-01
MO Center= 1.8D+00, 4.5D-01, -4.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 23.546630 13 C s 317 -20.953463 12 C pz
285 -20.094423 11 C s 346 -17.184956 13 C pz
372 16.271437 14 C s 141 -13.030991 6 C px
402 12.862085 15 C px 199 -11.917748 8 C px
314 -11.645559 12 C s 257 -11.129178 10 C px
Vector 135 Occ=0.000000D+00 E= 3.855522D-01
MO Center= 1.1D+00, 1.7D-01, 8.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.437486 12 C s 199 10.986300 8 C px
259 10.684711 10 C pz 256 -10.353041 10 C s
101 8.823333 4 C s 257 8.367872 10 C px
43 -7.349898 2 C s 375 7.384476 14 C pz
403 7.111074 15 C py 140 6.356043 6 C s
Vector 136 Occ=0.000000D+00 E= 3.861172D-01
MO Center= -7.5D-01, -5.7D-01, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.983151 8 C px 314 13.328581 12 C s
141 9.448910 6 C px 172 -8.906545 7 C pz
72 8.733401 3 C s 256 -8.619996 10 C s
317 8.347257 12 C pz 44 -8.010944 2 C px
343 -7.780585 13 C s 372 -7.544475 14 C s
Vector 137 Occ=0.000000D+00 E= 3.893080D-01
MO Center= 7.5D-01, 3.8D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.105754 3 C s 285 -12.438958 11 C s
343 12.449841 13 C s 317 -10.897138 12 C pz
314 10.654496 12 C s 402 10.588546 15 C px
286 -9.315333 11 C px 257 -8.520312 10 C px
256 -8.339035 10 C s 104 8.012626 4 C pz
Vector 138 Occ=0.000000D+00 E= 3.922328D-01
MO Center= 6.2D-01, -1.3D-01, -6.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.917948 12 C s 256 -16.764026 10 C s
72 15.875602 3 C s 259 14.033195 10 C pz
315 -12.534159 12 C px 201 -11.710053 8 C pz
199 9.325205 8 C px 375 8.004254 14 C pz
344 7.765715 13 C px 141 7.226522 6 C px
Vector 139 Occ=0.000000D+00 E= 3.941194D-01
MO Center= -1.4D-01, 2.0D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 21.782990 13 C s 285 -19.769907 11 C s
286 -18.656069 11 C px 256 -18.430948 10 C s
314 15.072879 12 C s 317 -14.693256 12 C pz
315 -13.158685 12 C px 104 -12.642563 4 C pz
44 11.399644 2 C px 43 -11.209987 2 C s
Vector 140 Occ=0.000000D+00 E= 3.973767D-01
MO Center= -1.4D-02, -3.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 8.485935 8 C pz 344 7.241520 13 C px
252 6.230755 10 C s 259 -5.802103 10 C pz
404 5.547249 15 C pz 73 5.318771 3 C px
72 -5.262171 3 C s 343 5.285601 13 C s
172 -5.091375 7 C pz 605 -5.098030 25 H s
Vector 141 Occ=0.000000D+00 E= 4.045624D-01
MO Center= -1.5D-01, 1.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.533395 12 C s 141 8.515482 6 C px
201 -8.041131 8 C pz 46 6.840295 2 C pz
199 6.505228 8 C px 170 -5.768082 7 C px
227 -5.535840 9 O s 288 -5.184577 11 C pz
259 5.137059 10 C pz 72 5.003694 3 C s
Vector 142 Occ=0.000000D+00 E= 4.090227D-01
MO Center= -1.9D-01, -3.7D-01, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -23.170155 13 C s 199 23.013994 8 C px
257 22.561397 10 C px 285 15.771089 11 C s
317 15.350193 12 C pz 346 13.998636 13 C pz
101 13.230743 4 C s 198 10.788949 8 C s
372 -10.101355 14 C s 258 9.187199 10 C py
Vector 143 Occ=0.000000D+00 E= 4.110347D-01
MO Center= -4.9D-01, -3.0D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 17.996946 8 C px 343 -14.779877 13 C s
317 12.810259 12 C pz 285 11.163002 11 C s
286 9.059669 11 C px 172 -8.990922 7 C pz
346 8.814012 13 C pz 372 -8.430517 14 C s
198 8.077681 8 C s 44 -7.634095 2 C px
Vector 144 Occ=0.000000D+00 E= 4.175405D-01
MO Center= 1.0D+00, -7.7D-02, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -23.851907 12 C s 256 22.332592 10 C s
286 17.302116 11 C px 285 14.914189 11 C s
343 -14.080179 13 C s 72 -13.517266 3 C s
288 13.301361 11 C pz 259 -10.666783 10 C pz
315 10.212122 12 C px 585 8.203227 23 H s
Vector 145 Occ=0.000000D+00 E= 4.212672D-01
MO Center= -2.8D-01, -2.3D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.064774 12 C s 72 9.271228 3 C s
141 9.248537 6 C px 172 -8.440899 7 C pz
104 7.112649 4 C pz 256 -6.213547 10 C s
372 -6.128227 14 C s 346 6.079002 13 C pz
143 4.965891 6 C pz 343 -4.918108 13 C s
Vector 146 Occ=0.000000D+00 E= 4.259420D-01
MO Center= -2.6D-01, 1.8D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.960970 10 C px 431 -13.074584 16 C px
343 -12.611159 13 C s 314 -11.928362 12 C s
199 10.890888 8 C px 141 -10.780413 6 C px
198 10.528894 8 C s 72 -10.228967 3 C s
103 -8.877394 4 C py 404 8.505472 15 C pz
Vector 147 Occ=0.000000D+00 E= 4.289900D-01
MO Center= -7.3D-01, -5.5D-01, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.939890 12 C s 141 19.155119 6 C px
72 18.574340 3 C s 256 -14.245890 10 C s
170 -11.825809 7 C px 315 -11.251873 12 C px
372 -10.692689 14 C s 104 10.114749 4 C pz
431 9.150831 16 C px 259 8.961365 10 C pz
Vector 148 Occ=0.000000D+00 E= 4.331339D-01
MO Center= -8.7D-01, -1.3D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.800794 12 C s 72 13.085666 3 C s
141 10.954540 6 C px 104 10.212918 4 C pz
256 -10.090397 10 C s 75 9.534436 3 C pz
372 -8.490002 14 C s 431 7.904333 16 C px
199 6.795633 8 C px 201 -6.807514 8 C pz
Vector 149 Occ=0.000000D+00 E= 4.408230D-01
MO Center= -1.1D+00, -2.6D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 10.407554 10 C s 314 -8.695121 12 C s
200 -7.217488 8 C py 286 6.751456 11 C px
73 -6.558048 3 C px 141 6.531211 6 C px
101 -6.430077 4 C s 172 6.222711 7 C pz
285 5.485820 11 C s 170 -5.181003 7 C px
Vector 150 Occ=0.000000D+00 E= 4.430040D-01
MO Center= -1.8D+00, -1.5D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.996030 13 C s 285 -12.627749 11 C s
286 -10.200317 11 C px 72 9.981609 3 C s
170 8.949553 7 C px 256 -8.987166 10 C s
102 8.746598 4 C px 315 -8.414594 12 C px
317 -8.430061 12 C pz 314 8.023604 12 C s
Vector 151 Occ=0.000000D+00 E= 4.435532D-01
MO Center= -6.0D-01, -5.1D-01, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -18.655380 8 C px 172 17.590679 7 C pz
314 -17.318612 12 C s 256 15.709974 10 C s
72 -13.380844 3 C s 75 -10.657553 3 C pz
431 10.535914 16 C px 373 9.495992 14 C px
402 -9.526994 15 C px 346 -8.961646 13 C pz
Vector 152 Occ=0.000000D+00 E= 4.482429D-01
MO Center= -3.1D-01, 2.7D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 11.768510 11 C s 172 -10.399672 7 C pz
343 -9.676379 13 C s 346 9.330037 13 C pz
286 8.358613 11 C px 198 8.160216 8 C s
170 -7.921319 7 C px 317 7.511614 12 C pz
46 -7.153969 2 C pz 256 7.023694 10 C s
Vector 153 Occ=0.000000D+00 E= 4.541806D-01
MO Center= -5.1D-01, -2.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 13.630621 6 C px 104 11.570772 4 C pz
75 11.300972 3 C pz 72 10.112110 3 C s
143 9.028782 6 C pz 44 -8.326512 2 C px
45 -8.355291 2 C py 74 7.886305 3 C py
101 -7.546386 4 C s 172 -7.507177 7 C pz
Vector 154 Occ=0.000000D+00 E= 4.588440D-01
MO Center= -1.3D+00, -2.7D-03, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 10.941766 6 C px 343 -10.847938 13 C s
285 10.195207 11 C s 73 -9.585145 3 C px
102 8.170794 4 C px 315 8.105957 12 C px
346 7.901834 13 C pz 172 -7.475166 7 C pz
286 6.605251 11 C px 256 6.546194 10 C s
Vector 155 Occ=0.000000D+00 E= 4.609355D-01
MO Center= -1.5D+00, -4.2D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -8.832605 3 C px 141 8.433261 6 C px
72 8.116873 3 C s 103 7.739445 4 C py
199 -7.495965 8 C px 314 6.715572 12 C s
143 6.667392 6 C pz 101 -6.030881 4 C s
575 -4.924576 22 H s 104 4.836138 4 C pz
Vector 156 Occ=0.000000D+00 E= 4.652661D-01
MO Center= -5.8D-01, 3.0D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 13.113256 6 C px 172 -12.317259 7 C pz
72 9.270566 3 C s 104 9.304228 4 C pz
314 7.663029 12 C s 517 7.117517 19 O s
75 6.898132 3 C pz 140 -6.387018 6 C s
44 -5.821267 2 C px 430 -5.392630 16 C s
Vector 157 Occ=0.000000D+00 E= 4.695223D-01
MO Center= -3.5D-01, -1.1D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 11.387680 6 C px 314 11.167936 12 C s
343 -9.155054 13 C s 199 9.025022 8 C px
317 8.771806 12 C pz 372 -8.698802 14 C s
346 7.932925 13 C pz 285 7.455653 11 C s
170 -7.167218 7 C px 624 7.191013 27 H s
Vector 158 Occ=0.000000D+00 E= 4.803370D-01
MO Center= -6.4D-01, -3.3D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.171185 8 C px 343 -6.919584 13 C s
101 6.776877 4 C s 314 6.511910 12 C s
257 5.835794 10 C px 546 -5.853139 20 O s
285 5.797112 11 C s 346 5.745584 13 C pz
258 5.318607 10 C py 288 -5.293760 11 C pz
Vector 159 Occ=0.000000D+00 E= 4.821132D-01
MO Center= 3.9D-01, 2.7D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.605831 12 C s 433 10.799412 16 C pz
172 -10.676584 7 C pz 259 8.163440 10 C pz
404 -7.257014 15 C pz 372 -6.883940 14 C s
199 6.752116 8 C px 227 -6.543738 9 O s
256 -6.548792 10 C s 517 -5.469170 19 O s
Vector 160 Occ=0.000000D+00 E= 4.909609D-01
MO Center= -6.9D-01, -3.3D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 8.010717 15 C pz 143 -7.120884 6 C pz
259 -6.715522 10 C pz 199 6.555760 8 C px
431 -6.526477 16 C px 314 -6.476389 12 C s
402 6.291254 15 C px 288 6.159042 11 C pz
397 5.390160 15 C s 286 5.074292 11 C px
Vector 161 Occ=0.000000D+00 E= 4.957073D-01
MO Center= -1.6D+00, -6.0D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 17.965432 6 C px 104 10.796155 4 C pz
431 9.685597 16 C px 101 -9.019028 4 C s
170 -8.798599 7 C px 72 7.236053 3 C s
199 -6.519600 8 C px 43 6.394834 2 C s
314 6.203260 12 C s 402 -5.964254 15 C px
Vector 162 Occ=0.000000D+00 E= 4.977533D-01
MO Center= 1.2D-01, -2.8D-03, 8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 22.436233 12 C s 72 19.505234 3 C s
256 -17.948329 10 C s 141 13.363183 6 C px
259 11.779109 10 C pz 375 11.615181 14 C pz
201 -10.876712 8 C pz 199 10.358525 8 C px
315 -9.223795 12 C px 488 -7.719640 18 O s
Vector 163 Occ=0.000000D+00 E= 5.004393D-01
MO Center= 3.6D-01, 1.5D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 -15.358889 15 C px 256 14.502599 10 C s
431 14.568637 16 C px 170 -12.895208 7 C px
199 -10.527555 8 C px 72 -9.917172 3 C s
285 9.655062 11 C s 317 8.451293 12 C pz
286 8.207629 11 C px 314 -8.243928 12 C s
Vector 164 Occ=0.000000D+00 E= 5.134653D-01
MO Center= -1.5D-01, 1.3D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.864704 12 C s 256 -12.433655 10 C s
199 9.337938 8 C px 172 -9.089409 7 C pz
72 8.812304 3 C s 143 7.307502 6 C pz
346 6.115581 13 C pz 404 5.387684 15 C pz
372 -5.266291 14 C s 375 -5.048066 14 C pz
Vector 165 Occ=0.000000D+00 E= 5.187411D-01
MO Center= -1.3D+00, 2.6D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 14.097417 6 C px 314 13.644062 12 C s
104 8.935565 4 C pz 546 7.961901 20 O s
72 7.339792 3 C s 404 -6.003846 15 C pz
259 5.626836 10 C pz 170 -5.437636 7 C px
256 -4.992677 10 C s 165 -4.878864 7 C s
Vector 166 Occ=0.000000D+00 E= 5.340185D-01
MO Center= 3.5D-01, 1.7D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.524713 6 C s 141 4.950313 6 C px
404 -4.288365 15 C pz 546 3.861498 20 O s
315 3.819241 12 C px 426 -3.348324 16 C s
97 -3.267813 4 C s 14 -3.101570 1 O s
595 -3.012455 24 H s 518 -2.952292 19 O px
Vector 167 Occ=0.000000D+00 E= 5.342317D-01
MO Center= -4.8D-01, -1.6D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 7.566231 18 O s 39 7.437069 2 C s
546 -6.556550 20 O s 143 -5.806163 6 C pz
431 5.417955 16 C px 170 -5.380380 7 C px
343 5.322959 13 C s 103 4.986617 4 C py
14 -4.939837 1 O s 286 -4.653181 11 C px
Vector 168 Occ=0.000000D+00 E= 5.414446D-01
MO Center= -5.7D-02, 5.6D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
517 12.948736 19 O s 404 9.167254 15 C pz
170 8.772548 7 C px 343 -8.389001 13 C s
314 -6.957811 12 C s 375 -6.707207 14 C pz
488 6.734097 18 O s 546 6.503024 20 O s
257 5.611477 10 C px 402 -5.579554 15 C px
Vector 169 Occ=0.000000D+00 E= 5.479796D-01
MO Center= 2.3D-01, 1.0D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.382695 10 C s 314 -14.256969 12 C s
72 -10.944640 3 C s 546 -7.730873 20 O s
141 -7.395964 6 C px 315 6.776528 12 C px
373 6.229148 14 C px 402 -5.893580 15 C px
431 5.848828 16 C px 172 5.668011 7 C pz
Vector 170 Occ=0.000000D+00 E= 5.521446D-01
MO Center= -2.9D-01, -6.7D-01, -1.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.182426 8 C px 256 -14.917679 10 C s
314 12.215952 12 C s 101 10.752284 4 C s
43 -10.635657 2 C s 75 -10.233365 3 C pz
14 9.297483 1 O s 46 9.293056 2 C pz
201 -7.834729 8 C pz 257 7.849460 10 C px
Vector 171 Occ=0.000000D+00 E= 5.546399D-01
MO Center= 9.1D-01, 2.7D-01, 6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 14.207111 6 C px 170 -12.108323 7 C px
257 -10.715541 10 C px 431 9.594452 16 C px
44 -8.534099 2 C px 101 -8.017614 4 C s
143 7.518813 6 C pz 517 -6.933770 19 O s
256 6.370846 10 C s 104 6.289995 4 C pz
Vector 172 Occ=0.000000D+00 E= 5.681064D-01
MO Center= 8.2D-01, 1.8D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 18.464008 12 C s 199 17.839750 8 C px
256 -12.850453 10 C s 141 11.302331 6 C px
172 -10.595874 7 C pz 372 -9.911980 14 C s
170 -9.846302 7 C px 346 9.031746 13 C pz
72 8.691321 3 C s 343 -8.058885 13 C s
Vector 173 Occ=0.000000D+00 E= 5.794556D-01
MO Center= 2.2D+00, 4.7D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 14.846759 13 C s 257 -11.351078 10 C px
199 -10.556417 8 C px 285 -8.999549 11 C s
314 -8.569313 12 C s 310 7.956089 12 C s
372 6.706045 14 C s 344 6.506173 13 C px
346 -6.167331 13 C pz 339 -5.983867 13 C s
Vector 174 Occ=0.000000D+00 E= 5.889852D-01
MO Center= -9.9D-01, -8.0D-02, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -11.635837 4 C s 68 10.965362 3 C s
199 8.120932 8 C px 172 -7.471951 7 C pz
343 -7.494992 13 C s 136 7.310005 6 C s
72 -7.036528 3 C s 104 -6.540471 4 C pz
257 6.442289 10 C px 285 6.403391 11 C s
Vector 175 Occ=0.000000D+00 E= 5.925512D-01
MO Center= 1.8D+00, 1.3D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.214678 7 C pz 404 -8.061797 15 C pz
201 -7.899217 8 C pz 259 7.587355 10 C pz
281 -7.464548 11 C s 252 -6.755008 10 C s
375 6.425864 14 C pz 44 5.853451 2 C px
143 -5.846633 6 C pz 227 5.831809 9 O s
Vector 176 Occ=0.000000D+00 E= 5.995291D-01
MO Center= 2.6D+00, 4.3D-01, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.052245 6 C px 97 5.466481 4 C s
281 4.546547 11 C s 68 -4.321459 3 C s
172 -4.184645 7 C pz 143 3.955554 6 C pz
199 3.968840 8 C px 44 -3.866839 2 C px
343 -3.829578 13 C s 227 -3.684548 9 O s
Vector 177 Occ=0.000000D+00 E= 6.025260D-01
MO Center= 1.3D-01, -7.0D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.544568 12 C s 256 -6.022638 10 C s
201 -5.681599 8 C pz 339 5.158976 13 C s
259 5.094211 10 C pz 426 -5.084320 16 C s
375 4.812575 14 C pz 433 -4.630338 16 C pz
72 4.494888 3 C s 199 4.305915 8 C px
Vector 178 Occ=0.000000D+00 E= 6.069388D-01
MO Center= 9.0D-01, 2.0D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.668465 13 C s 285 -12.034356 11 C s
286 -11.936367 11 C px 256 -11.776679 10 C s
426 -9.449591 16 C s 317 -9.193186 12 C pz
315 -7.820234 12 C px 314 7.520179 12 C s
346 -7.356267 13 C pz 141 -7.281040 6 C px
Vector 179 Occ=0.000000D+00 E= 6.154211D-01
MO Center= -6.9D-01, -3.7D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 13.950197 16 C px 199 -11.729532 8 C px
198 -10.648645 8 C s 314 10.567328 12 C s
141 10.139588 6 C px 170 -9.865077 7 C px
343 9.797620 13 C s 257 -8.478579 10 C px
285 -7.945278 11 C s 286 -7.919432 11 C px
Vector 180 Occ=0.000000D+00 E= 6.212068D-01
MO Center= -2.2D-01, -3.1D-01, -4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.860908 8 C s 286 9.880662 11 C px
343 -9.905339 13 C s 314 -9.781599 12 C s
285 9.706952 11 C s 256 9.037139 10 C s
136 -8.104950 6 C s 317 7.152499 12 C pz
75 6.233767 3 C pz 198 6.016641 8 C s
Vector 181 Occ=0.000000D+00 E= 6.331508D-01
MO Center= 1.5D+00, 3.3D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.003961 10 C px 199 6.854519 8 C px
314 6.354749 12 C s 346 6.170658 13 C pz
165 5.964908 7 C s 488 5.946226 18 O s
343 -5.886243 13 C s 256 -5.121519 10 C s
339 -4.958432 13 C s 136 4.894545 6 C s
Vector 182 Occ=0.000000D+00 E= 6.378960D-01
MO Center= 7.2D-01, -1.8D-02, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.707913 6 C s 201 -5.220234 8 C pz
172 4.567278 7 C pz 97 -4.502939 4 C s
259 4.225271 10 C pz 141 -4.186649 6 C px
104 -3.739397 4 C pz 165 3.714659 7 C s
46 3.631205 2 C pz 517 -3.220951 19 O s
Vector 183 Occ=0.000000D+00 E= 6.423479D-01
MO Center= -7.5D-02, -8.0D-02, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.359021 12 C s 172 -8.934479 7 C pz
346 8.474708 13 C pz 141 7.923837 6 C px
194 -7.787817 8 C s 256 -7.645915 10 C s
343 -7.119125 13 C s 372 -6.883333 14 C s
199 6.220235 8 C px 257 6.004745 10 C px
Vector 184 Occ=0.000000D+00 E= 6.478393D-01
MO Center= 4.2D-01, -5.5D-02, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.140832 12 C s 141 9.727985 6 C px
172 -8.458390 7 C pz 72 8.029619 3 C s
256 -7.237609 10 C s 372 -5.815935 14 C s
143 5.732389 6 C pz 136 5.618894 6 C s
346 5.594871 13 C pz 104 4.551288 4 C pz
Vector 185 Occ=0.000000D+00 E= 6.570320D-01
MO Center= 2.5D+00, 4.7D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.836534 6 C px 314 5.580625 12 C s
431 5.077261 16 C px 170 -4.544057 7 C px
372 -4.069568 14 C s 201 -3.697174 8 C pz
317 3.620304 12 C pz 346 3.549389 13 C pz
402 -3.394712 15 C px 104 3.310505 4 C pz
Vector 186 Occ=0.000000D+00 E= 6.582768D-01
MO Center= 6.4D-01, 5.0D-02, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.742467 2 C s 281 6.283571 11 C s
170 5.974753 7 C px 256 -5.589353 10 C s
136 5.500201 6 C s 314 5.397006 12 C s
431 -5.330697 16 C px 397 4.518219 15 C s
310 -4.229900 12 C s 252 -3.895580 10 C s
Vector 187 Occ=0.000000D+00 E= 6.639732D-01
MO Center= 9.0D-01, 2.8D-01, 8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.227574 12 C s 199 20.098056 8 C px
343 -17.169835 13 C s 72 16.131637 3 C s
256 -15.260628 10 C s 346 15.081021 13 C pz
372 -13.355454 14 C s 141 13.000202 6 C px
257 12.305162 10 C px 317 11.714707 12 C pz
Vector 188 Occ=0.000000D+00 E= 6.685413D-01
MO Center= -1.4D+00, -3.7D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.126447 7 C px 281 -7.446357 11 C s
68 6.448156 3 C s 141 -5.465700 6 C px
199 -4.747623 8 C px 310 4.465722 12 C s
431 -4.429131 16 C px 564 4.088858 21 H s
39 -4.019088 2 C s 286 -3.620408 11 C px
Vector 189 Occ=0.000000D+00 E= 6.769487D-01
MO Center= -4.6D-01, -2.8D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -7.246421 6 C s 39 6.885167 2 C s
624 -5.687597 27 H s 517 5.057454 19 O s
143 -4.453969 6 C pz 460 -4.445373 17 O px
194 -4.317969 8 C s 426 3.989489 16 C s
14 -3.727776 1 O s 489 -3.620360 18 O px
Vector 190 Occ=0.000000D+00 E= 6.799985D-01
MO Center= -7.2D-01, 1.2D-01, 9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.490370 14 C s 343 4.178842 13 C s
431 4.195826 16 C px 136 4.011949 6 C s
402 -3.750368 15 C px 400 -3.346518 15 C pz
460 -3.297936 17 O px 488 -3.301766 18 O s
489 -3.165425 18 O px 257 -3.103371 10 C px
Vector 191 Occ=0.000000D+00 E= 6.874939D-01
MO Center= 1.7D+00, 4.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -12.578009 13 C s 285 12.000716 11 C s
368 -10.125262 14 C s 252 9.327329 10 C s
346 8.675762 13 C pz 315 8.292204 12 C px
141 7.010470 6 C px 317 7.034383 12 C pz
286 6.189216 11 C px 199 6.130278 8 C px
Vector 192 Occ=0.000000D+00 E= 6.936553D-01
MO Center= -9.5D-01, -1.0D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.719110 7 C px 402 7.164837 15 C px
368 -6.741224 14 C s 72 5.901174 3 C s
431 -5.744926 16 C px 140 -5.237166 6 C s
343 4.715974 13 C s 103 4.652910 4 C py
317 -4.656922 12 C pz 97 -4.442798 4 C s
Vector 193 Occ=0.000000D+00 E= 6.994552D-01
MO Center= -1.1D+00, -8.1D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.416937 4 C pz 310 -5.045918 12 C s
46 -4.526662 2 C pz 136 -4.285920 6 C s
194 4.217653 8 C s 72 4.172638 3 C s
281 4.034484 11 C s 402 3.455314 15 C px
460 3.291269 17 O px 141 3.263249 6 C px
Vector 194 Occ=0.000000D+00 E= 7.054885D-01
MO Center= 1.1D+00, 1.4D-01, -7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.882294 8 C px 314 8.441178 12 C s
72 7.341733 3 C s 256 -6.495822 10 C s
343 -5.972042 13 C s 141 5.218852 6 C px
194 4.941571 8 C s 201 -4.785791 8 C pz
489 4.734636 18 O px 460 4.389123 17 O px
Vector 195 Occ=0.000000D+00 E= 7.135468D-01
MO Center= 6.8D-01, 1.6D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.818230 13 C s 285 -6.897856 11 C s
346 -5.946476 13 C pz 199 -5.896465 8 C px
39 -4.991739 2 C s 317 -4.900583 12 C pz
170 4.826452 7 C px 136 4.676632 6 C s
315 -4.644684 12 C px 310 -4.585236 12 C s
Vector 196 Occ=0.000000D+00 E= 7.181660D-01
MO Center= 8.7D-01, 1.4D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 18.095201 12 C s 256 -14.393107 10 C s
72 9.535197 3 C s 199 8.270131 8 C px
259 7.727520 10 C pz 286 -7.618081 11 C px
101 5.345587 4 C s 43 -5.170908 2 C s
172 -5.031692 7 C pz 372 -4.874436 14 C s
Vector 197 Occ=0.000000D+00 E= 7.211951D-01
MO Center= 4.1D-01, 1.2D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.862783 12 C s 256 -16.779394 10 C s
72 13.986975 3 C s 286 -13.270288 11 C px
285 -11.000476 11 C s 343 10.340201 13 C s
317 -8.573678 12 C pz 194 -7.938504 8 C s
315 -7.434462 12 C px 259 6.910219 10 C pz
Vector 198 Occ=0.000000D+00 E= 7.285019D-01
MO Center= 1.3D+00, -3.3D-02, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.083349 12 C s 256 -19.157876 10 C s
286 -12.938679 11 C px 72 12.781353 3 C s
259 11.589594 10 C pz 310 -10.976709 12 C s
315 -9.765288 12 C px 285 -9.554860 11 C s
343 8.650123 13 C s 198 -7.869801 8 C s
Vector 199 Occ=0.000000D+00 E= 7.317209D-01
MO Center= 1.4D+00, 1.9D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 20.465558 12 C s 259 14.094898 10 C pz
256 -10.939080 10 C s 288 -10.637424 11 C pz
141 8.106925 6 C px 404 -8.045059 15 C pz
72 7.845743 3 C s 372 -7.444014 14 C s
199 7.080121 8 C px 252 -6.702294 10 C s
Vector 200 Occ=0.000000D+00 E= 7.392017D-01
MO Center= 1.1D+00, 4.2D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.394026 12 C px 141 -6.600930 6 C px
368 6.306727 14 C s 344 -5.657239 13 C px
426 5.377122 16 C s 339 -5.273232 13 C s
136 5.009862 6 C s 170 4.895041 7 C px
594 -4.286494 24 H s 165 -4.249779 7 C s
Vector 201 Occ=0.000000D+00 E= 7.412121D-01
MO Center= 8.8D-01, 1.6D-01, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 10.866752 12 C pz 286 10.571060 11 C px
39 9.117698 2 C s 256 8.983665 10 C s
285 7.698925 11 C s 170 -7.284737 7 C px
314 -6.897279 12 C s 44 -6.494077 2 C px
431 6.364497 16 C px 402 -6.256319 15 C px
Vector 202 Occ=0.000000D+00 E= 7.466792D-01
MO Center= 1.3D+00, 4.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 8.449213 12 C s 72 -7.655047 3 C s
314 -6.689148 12 C s 281 -5.911873 11 C s
317 -5.752783 12 C pz 141 -5.704170 6 C px
624 5.650790 27 H s 368 -5.201422 14 C s
75 -5.054401 3 C pz 104 -4.811908 4 C pz
Vector 203 Occ=0.000000D+00 E= 7.531037D-01
MO Center= -7.6D-01, -3.8D-01, 2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.534975 12 C s 199 8.183263 8 C px
141 7.402718 6 C px 317 6.864512 12 C pz
97 -6.824877 4 C s 372 -6.427357 14 C s
310 -5.949884 12 C s 343 -5.930303 13 C s
72 5.756501 3 C s 119 5.568832 5 H s
Vector 204 Occ=0.000000D+00 E= 7.573090D-01
MO Center= -1.3D-01, -5.1D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.477256 12 C s 199 15.553883 8 C px
256 -15.508825 10 C s 373 -8.127479 14 C px
344 8.051296 13 C px 43 -7.801121 2 C s
339 7.384811 13 C s 72 7.286056 3 C s
101 7.304871 4 C s 171 -7.262212 7 C py
Vector 205 Occ=0.000000D+00 E= 7.676914D-01
MO Center= 6.4D-01, 7.9D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.400196 13 C s 281 8.302061 11 C s
285 -8.343035 11 C s 426 8.082269 16 C s
257 -7.522092 10 C px 252 -7.076053 10 C s
317 -6.589635 12 C pz 372 5.965928 14 C s
339 -5.516994 13 C s 199 -5.416985 8 C px
Vector 206 Occ=0.000000D+00 E= 7.688186D-01
MO Center= -4.7D-01, 8.5D-02, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.932425 6 C s 75 8.368170 3 C pz
72 6.822912 3 C s 44 -6.420502 2 C px
346 6.408139 13 C pz 288 6.339823 11 C pz
68 -6.072782 3 C s 141 6.088629 6 C px
103 5.901265 4 C py 104 5.925443 4 C pz
Vector 207 Occ=0.000000D+00 E= 7.721853D-01
MO Center= -2.3D-01, -1.9D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.145935 12 C s 624 9.416532 27 H s
136 8.704372 6 C s 517 -8.030523 19 O s
256 -7.943856 10 C s 72 6.944760 3 C s
288 -6.443568 11 C pz 143 6.171711 6 C pz
194 -5.808036 8 C s 199 5.172043 8 C px
Vector 208 Occ=0.000000D+00 E= 7.761690D-01
MO Center= 9.5D-01, 1.4D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.202867 11 C s 257 -10.374936 10 C px
339 -8.766266 13 C s 343 8.761220 13 C s
346 -7.003976 13 C pz 285 -6.518050 11 C s
368 5.806926 14 C s 101 -4.830276 4 C s
199 -4.821566 8 C px 372 4.427213 14 C s
Vector 209 Occ=0.000000D+00 E= 7.770015D-01
MO Center= -4.9D-01, -1.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 -6.976841 16 C px 402 6.592505 15 C px
97 6.428612 4 C s 68 -5.974529 3 C s
194 5.213269 8 C s 170 5.047423 7 C px
256 -4.622370 10 C s 426 -4.057047 16 C s
199 3.698555 8 C px 72 3.625054 3 C s
Vector 210 Occ=0.000000D+00 E= 7.850198D-01
MO Center= -5.2D-01, -2.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.089097 12 C s 199 11.014267 8 C px
141 9.227927 6 C px 256 -8.671378 10 C s
68 -8.300729 3 C s 310 -8.125341 12 C s
72 7.266414 3 C s 372 -6.875090 14 C s
343 -6.818475 13 C s 73 6.739668 3 C px
Vector 211 Occ=0.000000D+00 E= 7.882991D-01
MO Center= 7.8D-02, -3.1D-01, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.652236 8 C px 431 -12.667284 16 C px
368 -11.287006 14 C s 256 -10.156836 10 C s
170 10.058281 7 C px 101 9.413122 4 C s
68 -9.124642 3 C s 73 9.149367 3 C px
402 8.272875 15 C px 39 7.576172 2 C s
Vector 212 Occ=0.000000D+00 E= 7.908827D-01
MO Center= 8.7D-01, -4.1D-02, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.127486 14 C s 39 6.553897 2 C s
343 -6.061596 13 C s 288 5.813587 11 C pz
346 5.236405 13 C pz 252 5.204633 10 C s
285 4.972000 11 C s 72 -4.821469 3 C s
68 -4.519517 3 C s 199 4.345514 8 C px
Vector 213 Occ=0.000000D+00 E= 7.919043D-01
MO Center= -5.4D-01, -2.7D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.652622 3 C s 426 8.477449 16 C s
75 -6.786287 3 C pz 74 -6.640817 3 C py
72 -5.955377 3 C s 339 5.978625 13 C s
104 -5.588737 4 C pz 44 5.138291 2 C px
97 -5.007155 4 C s 314 -4.974562 12 C s
Vector 214 Occ=0.000000D+00 E= 8.059415D-01
MO Center= -2.2D-01, -2.3D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.766662 4 C s 72 5.967584 3 C s
402 4.383878 15 C px 256 -4.243517 10 C s
431 -3.989509 16 C px 258 3.769289 10 C py
344 3.712611 13 C px 73 -3.657781 3 C px
136 3.499267 6 C s 171 3.285435 7 C py
Vector 215 Occ=0.000000D+00 E= 8.086630D-01
MO Center= 1.2D+00, 2.7D-01, -6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.897384 16 C s 431 3.487521 16 C px
281 3.341169 11 C s 252 3.112544 10 C s
310 -3.059984 12 C s 314 3.018485 12 C s
68 2.941629 3 C s 171 -2.908340 7 C py
170 -2.881694 7 C px 624 2.784156 27 H s
Vector 216 Occ=0.000000D+00 E= 8.140948D-01
MO Center= -8.8D-02, -9.2D-02, 2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 9.327273 13 C s 252 8.573780 10 C s
256 7.461943 10 C s 314 -6.952440 12 C s
285 6.845416 11 C s 75 6.344613 3 C pz
136 -6.332424 6 C s 343 -6.163747 13 C s
286 5.780209 11 C px 259 -5.594408 10 C pz
Vector 217 Occ=0.000000D+00 E= 8.219045D-01
MO Center= -6.3D-01, -2.7D-01, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.907429 4 C s 314 -9.780935 12 C s
256 9.314045 10 C s 426 8.704306 16 C s
339 8.215487 13 C s 285 6.005740 11 C s
624 -5.983654 27 H s 165 -5.788872 7 C s
286 5.814703 11 C px 194 5.266251 8 C s
Vector 218 Occ=0.000000D+00 E= 8.235766D-01
MO Center= 2.6D-01, 5.2D-03, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.201361 10 C s 402 9.665635 15 C px
201 8.985303 8 C pz 431 -8.871642 16 C px
141 -8.366040 6 C px 104 -7.294806 4 C pz
169 6.663806 7 C s 404 6.652750 15 C pz
199 6.420005 8 C px 72 -6.220665 3 C s
Vector 219 Occ=0.000000D+00 E= 8.319202D-01
MO Center= 6.3D-01, 9.5D-02, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.422074 12 C s 256 -9.732089 10 C s
252 9.268541 10 C s 72 8.875266 3 C s
426 6.298158 16 C s 68 -5.277530 3 C s
141 5.215465 6 C px 403 4.648180 15 C py
373 -4.619975 14 C px 286 -4.573288 11 C px
Vector 220 Occ=0.000000D+00 E= 8.401359D-01
MO Center= 8.6D-01, -7.4D-02, -5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.606015 8 C s 426 6.610809 16 C s
314 6.533211 12 C s 141 6.066223 6 C px
68 -5.394738 3 C s 431 5.275945 16 C px
310 -4.861902 12 C s 170 -4.563948 7 C px
402 -4.208602 15 C px 72 3.940421 3 C s
Vector 221 Occ=0.000000D+00 E= 8.542870D-01
MO Center= 6.7D-02, 1.2D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.184111 8 C s 426 10.361792 16 C s
252 7.347466 10 C s 227 -6.233394 9 O s
141 5.887156 6 C px 104 5.671113 4 C pz
397 -5.651797 15 C s 72 5.253543 3 C s
317 5.155821 12 C pz 165 -5.115590 7 C s
Vector 222 Occ=0.000000D+00 E= 8.588407D-01
MO Center= -3.3D-02, 1.5D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.150141 12 C s 397 -7.784438 15 C s
72 5.706414 3 C s 368 5.711469 14 C s
256 -5.318661 10 C s 343 5.124042 13 C s
286 -4.983668 11 C px 198 -4.833158 8 C s
624 -4.698841 27 H s 259 4.601040 10 C pz
Vector 223 Occ=0.000000D+00 E= 8.667343D-01
MO Center= 2.7D-01, -2.2D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.415900 10 C s 314 -11.303879 12 C s
72 -8.287447 3 C s 315 6.871447 12 C px
170 -6.679582 7 C px 281 5.801313 11 C s
194 5.606978 8 C s 339 5.630442 13 C s
199 -5.064651 8 C px 426 -4.772198 16 C s
Vector 224 Occ=0.000000D+00 E= 8.692480D-01
MO Center= 5.7D-01, 2.5D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.889390 8 C s 227 -5.228342 9 O s
252 5.187448 10 C s 282 4.309873 11 C px
314 -4.001319 12 C s 310 -3.949744 12 C s
397 -3.444146 15 C s 72 -3.341569 3 C s
286 3.311219 11 C px 190 -3.243100 8 C s
Vector 225 Occ=0.000000D+00 E= 8.766152D-01
MO Center= 2.4D-01, 2.3D-01, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 8.025070 16 C s 68 -4.376526 3 C s
310 -3.922295 12 C s 199 3.602363 8 C px
72 3.579193 3 C s 165 -3.485684 7 C s
369 3.174402 14 C px 431 -3.164874 16 C px
168 -3.058451 7 C pz 170 2.993495 7 C px
Vector 226 Occ=0.000000D+00 E= 8.842263D-01
MO Center= 1.5D+00, 1.7D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.583045 10 C s 397 -11.611839 15 C s
368 10.653864 14 C s 39 8.848435 2 C s
285 7.878336 11 C s 343 -7.168720 13 C s
227 -6.830297 9 O s 317 6.527018 12 C pz
199 5.740400 8 C px 346 5.723868 13 C pz
Vector 227 Occ=0.000000D+00 E= 8.888263D-01
MO Center= 7.9D-01, 1.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
624 -10.882315 27 H s 281 9.996185 11 C s
368 -9.510795 14 C s 517 8.558925 19 O s
339 8.422017 13 C s 310 -6.858688 12 C s
39 6.425818 2 C s 194 -5.757441 8 C s
97 -4.800969 4 C s 317 -4.818514 12 C pz
Vector 228 Occ=0.000000D+00 E= 9.000708D-01
MO Center= -7.1D-01, -4.0D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.578829 7 C s 39 10.777122 2 C s
136 -7.960377 6 C s 68 -6.844982 3 C s
75 -6.042778 3 C pz 72 -5.983735 3 C s
69 -5.796950 3 C px 368 -5.432500 14 C s
199 -5.167134 8 C px 172 5.109917 7 C pz
Vector 229 Occ=0.000000D+00 E= 9.010924D-01
MO Center= 2.3D-01, 2.7D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.475803 6 C s 165 -9.272429 7 C s
252 -6.430112 10 C s 281 6.223302 11 C s
199 5.418124 8 C px 194 4.163215 8 C s
517 -4.020940 19 O s 137 3.989304 6 C px
397 3.655576 15 C s 101 3.326164 4 C s
Vector 230 Occ=0.000000D+00 E= 9.151300D-01
MO Center= 2.8D-01, 1.4D-02, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.596138 2 C s 624 10.865458 27 H s
517 -9.281730 19 O s 68 -7.069090 3 C s
281 5.880450 11 C s 314 5.855794 12 C s
170 -5.733386 7 C px 427 -4.674960 16 C px
141 4.443684 6 C px 168 -4.410263 7 C pz
Vector 231 Occ=0.000000D+00 E= 9.189152D-01
MO Center= -2.4D-01, -3.0D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -6.711590 13 C s 199 6.274494 8 C px
39 6.216361 2 C s 170 -5.703395 7 C px
194 -5.690333 8 C s 166 5.575326 7 C px
285 5.555795 11 C s 281 5.204793 11 C s
317 5.060900 12 C pz 137 5.014277 6 C px
Vector 232 Occ=0.000000D+00 E= 9.267061D-01
MO Center= 8.1D-01, 3.1D-01, 9.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.647564 10 C s 165 -5.152002 7 C s
97 -4.757599 4 C s 255 -4.747312 10 C pz
256 -4.548316 10 C s 286 -4.526842 11 C px
369 -4.530851 14 C px 227 -4.422817 9 O s
285 -4.388052 11 C s 343 4.262015 13 C s
Vector 233 Occ=0.000000D+00 E= 9.330760D-01
MO Center= -1.7D-02, -2.9D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.023999 7 C s 194 -13.228449 8 C s
136 -10.288800 6 C s 39 6.865545 2 C s
397 -5.025809 15 C s 252 4.844296 10 C s
72 4.099883 3 C s 314 3.720304 12 C s
97 3.449044 4 C s 426 -3.364845 16 C s
Vector 234 Occ=0.000000D+00 E= 9.386117D-01
MO Center= -3.9D-01, -3.2D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.470642 3 C s 227 -8.796797 9 O s
165 -8.623391 7 C s 136 8.393859 6 C s
426 6.768309 16 C s 194 6.688256 8 C s
97 -6.233851 4 C s 252 5.310327 10 C s
40 4.934175 2 C px 39 -4.675600 2 C s
Vector 235 Occ=0.000000D+00 E= 9.487301D-01
MO Center= -9.7D-01, -2.3D-01, -4.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.522934 2 C s 426 4.461942 16 C s
172 4.312469 7 C pz 201 -3.780965 8 C pz
194 -3.556097 8 C s 68 -3.495151 3 C s
252 -3.338549 10 C s 143 -3.190012 6 C pz
75 -2.539153 3 C pz 375 2.540261 14 C pz
Vector 236 Occ=0.000000D+00 E= 9.557637D-01
MO Center= -1.2D+00, -2.8D-01, -1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.024270 8 C s 136 9.477747 6 C s
165 -6.959528 7 C s 39 -5.951522 2 C s
228 5.463684 9 O px 343 -4.995664 13 C s
68 3.579195 3 C s 317 3.566187 12 C pz
285 3.425191 11 C s 141 2.953177 6 C px
Vector 237 Occ=0.000000D+00 E= 9.631387D-01
MO Center= 6.9D-01, -1.6D-01, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.256541 13 C s 199 -10.890784 8 C px
228 -10.162662 9 O px 257 -9.038073 10 C px
285 -8.276138 11 C s 317 -8.177353 12 C pz
346 -8.122045 13 C pz 165 -8.081248 7 C s
404 -7.607408 15 C pz 310 7.067480 12 C s
Vector 238 Occ=0.000000D+00 E= 9.659002D-01
MO Center= -1.6D-01, -2.8D-01, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.641789 4 C s 40 7.141382 2 C px
39 -6.414270 2 C s 252 6.438055 10 C s
314 5.277704 12 C s 72 5.063920 3 C s
69 4.850279 3 C px 68 4.814588 3 C s
256 -4.564782 10 C s 197 4.261199 8 C pz
Vector 239 Occ=0.000000D+00 E= 9.794040D-01
MO Center= -4.0D-01, 1.1D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.086795 4 C s 314 7.871461 12 C s
72 5.765960 3 C s 256 -5.135570 10 C s
199 3.869945 8 C px 259 3.690951 10 C pz
201 -3.538579 8 C pz 546 -3.012585 20 O s
429 2.893723 16 C pz 166 2.847428 7 C px
Vector 240 Occ=0.000000D+00 E= 9.871587D-01
MO Center= 7.3D-02, -3.4D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.838156 8 C px 194 8.721389 8 C s
228 8.679422 9 O px 197 -8.126647 8 C pz
256 -7.689633 10 C s 101 7.232782 4 C s
165 7.266033 7 C s 257 7.164737 10 C px
227 -6.949238 9 O s 259 6.801527 10 C pz
Vector 241 Occ=0.000000D+00 E= 9.971231D-01
MO Center= 5.2D-01, 3.4D-02, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.466629 10 C s 255 -5.232158 10 C pz
397 4.950198 15 C s 227 -4.880692 9 O s
257 -4.291976 10 C px 343 3.827526 13 C s
228 -3.778294 9 O px 197 3.632111 8 C pz
136 -3.500570 6 C s 281 -3.512683 11 C s
Vector 242 Occ=0.000000D+00 E= 1.009356D+00
MO Center= 1.8D+00, 2.3D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 7.113041 8 C pz 343 6.118384 13 C s
228 -6.026053 9 O px 194 -5.880657 8 C s
397 -5.780857 15 C s 168 5.659964 7 C pz
227 5.508702 9 O s 199 -5.480053 8 C px
317 -5.484899 12 C pz 402 5.369701 15 C px
Vector 243 Occ=0.000000D+00 E= 1.026608D+00
MO Center= -6.6D-01, -6.6D-02, 9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 9.510735 7 C px 517 9.204786 19 O s
194 7.546924 8 C s 314 -7.181225 12 C s
624 -6.090170 27 H s 429 6.025333 16 C pz
139 -5.978114 6 C pz 195 -5.867061 8 C px
371 -5.597558 14 C pz 39 -5.423531 2 C s
Vector 244 Occ=0.000000D+00 E= 1.031649D+00
MO Center= -2.8D-01, -9.2D-03, 8.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.312086 4 C s 397 8.953308 15 C s
255 -7.903148 10 C pz 136 -5.699791 6 C s
199 4.863113 8 C px 227 -4.710156 9 O s
371 4.673882 14 C pz 431 -4.649257 16 C px
194 4.436931 8 C s 400 -4.029474 15 C pz
Vector 245 Occ=0.000000D+00 E= 1.047585D+00
MO Center= -3.7D-03, -1.6D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.326578 4 C s 281 -6.973349 11 C s
310 6.962977 12 C s 368 6.640275 14 C s
253 6.501989 10 C px 398 -5.588434 15 C px
429 5.465470 16 C pz 40 5.339747 2 C px
227 5.055436 9 O s 194 -4.526815 8 C s
Vector 246 Occ=0.000000D+00 E= 1.050571D+00
MO Center= 3.3D-01, -7.9D-03, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 12.563464 7 C s 371 -7.504430 14 C pz
339 -7.384251 13 C s 136 -6.485517 6 C s
488 6.197951 18 O s 227 -6.028534 9 O s
368 5.027851 14 C s 340 4.795154 13 C px
310 4.547340 12 C s 197 -4.432436 8 C pz
Vector 247 Occ=0.000000D+00 E= 1.065899D+00
MO Center= -6.0D-01, -1.7D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.652240 11 C s 368 -4.561555 14 C s
97 -4.161171 4 C s 39 3.961538 2 C s
166 -3.966171 7 C px 398 3.740226 15 C px
429 -3.504550 16 C pz 137 -3.417809 6 C px
141 3.355429 6 C px 253 -3.240536 10 C px
Vector 248 Occ=0.000000D+00 E= 1.070494D+00
MO Center= -5.9D-01, -5.2D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.997836 8 C s 314 -11.180799 12 C s
165 -9.674403 7 C s 256 7.886263 10 C s
368 -6.847093 14 C s 199 -6.425024 8 C px
371 6.105421 14 C pz 398 6.090615 15 C px
42 -6.045238 2 C pz 397 5.979043 15 C s
Vector 249 Occ=0.000000D+00 E= 1.085593D+00
MO Center= -6.6D-01, -7.3D-02, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.546818 6 C s 256 -8.174094 10 C s
165 -7.183356 7 C s 227 6.275937 9 O s
314 5.920412 12 C s 286 -5.807270 11 C px
166 5.715008 7 C px 368 5.509764 14 C s
398 -5.530060 15 C px 285 -5.390260 11 C s
Vector 250 Occ=0.000000D+00 E= 1.089490D+00
MO Center= 1.3D+00, 1.7D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -9.865381 13 C s 199 9.761085 8 C px
397 -7.684442 15 C s 255 7.237469 10 C pz
346 6.778244 13 C pz 314 6.250729 12 C s
257 6.183473 10 C px 201 -5.898429 8 C pz
72 5.536213 3 C s 285 5.521032 11 C s
Vector 251 Occ=0.000000D+00 E= 1.103491D+00
MO Center= 4.7D-01, 2.1D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 9.212286 10 C s 314 -8.702676 12 C s
166 -6.080165 7 C px 136 -5.875172 6 C s
429 -5.169453 16 C pz 426 5.101401 16 C s
199 -4.838151 8 C px 72 -4.685449 3 C s
286 4.613679 11 C px 259 -4.434946 10 C pz
Vector 252 Occ=0.000000D+00 E= 1.110184D+00
MO Center= -1.2D-01, 3.5D-02, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.724622 7 C s 429 11.513363 16 C pz
397 11.444758 15 C s 194 -10.013063 8 C s
339 -8.615853 13 C s 170 8.235006 7 C px
459 -8.209685 17 O s 141 -7.641819 6 C px
252 -7.531832 10 C s 310 7.076054 12 C s
Vector 253 Occ=0.000000D+00 E= 1.120692D+00
MO Center= -1.3D-01, -1.3D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.157634 2 C s 194 -7.470270 8 C s
314 6.879194 12 C s 256 -5.642122 10 C s
40 4.683244 2 C px 172 -4.328721 7 C pz
368 -4.223257 14 C s 97 4.168268 4 C s
400 4.114133 15 C pz 197 3.948970 8 C pz
Vector 254 Occ=0.000000D+00 E= 1.127841D+00
MO Center= 1.4D+00, 1.4D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.742335 6 C s 397 -3.811316 15 C s
166 3.774403 7 C px 252 3.388946 10 C s
168 -3.312423 7 C pz 39 -3.227444 2 C s
195 -3.214040 8 C px 14 -3.165973 1 O s
368 3.059755 14 C s 398 -2.970746 15 C px
Vector 255 Occ=0.000000D+00 E= 1.134172D+00
MO Center= 1.6D+00, 8.2D-02, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.887589 15 C s 165 7.620010 7 C s
281 -7.287580 11 C s 197 -6.922147 8 C pz
255 -5.474822 10 C pz 310 5.384187 12 C s
339 -4.991001 13 C s 168 -4.410523 7 C pz
253 4.391944 10 C px 488 -4.223579 18 O s
Vector 256 Occ=0.000000D+00 E= 1.140246D+00
MO Center= 1.5D+00, 2.7D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 10.202437 13 C s 368 -8.765246 14 C s
281 8.369196 11 C s 310 -8.219612 12 C s
252 -6.058086 10 C s 398 5.805626 15 C px
371 5.473477 14 C pz 194 5.403359 8 C s
40 -5.265669 2 C px 340 -4.676929 13 C px
Vector 257 Occ=0.000000D+00 E= 1.144136D+00
MO Center= -1.4D+00, -2.7D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.023983 4 C s 68 -9.818293 3 C s
397 7.208757 15 C s 39 6.088965 2 C s
194 -5.801740 8 C s 427 -5.270067 16 C px
398 -5.169976 15 C px 426 -4.577324 16 C s
314 4.435707 12 C s 42 4.028254 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.149049D+00
MO Center= 1.1D+00, -1.7D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -15.097236 14 C s 339 13.784538 13 C s
397 12.138531 15 C s 310 -11.920119 12 C s
281 11.084873 11 C s 197 -8.565332 8 C pz
252 -8.047137 10 C s 40 -7.794050 2 C px
371 7.624438 14 C pz 398 6.962810 15 C px
Vector 259 Occ=0.000000D+00 E= 1.163388D+00
MO Center= -5.4D-01, -1.2D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.170146 4 C s 168 -11.275126 7 C pz
137 8.022521 6 C px 194 -7.874526 8 C s
197 -7.529977 8 C pz 397 6.873661 15 C s
400 6.683716 15 C pz 68 -6.056370 3 C s
40 -5.985791 2 C px 427 -5.717654 16 C px
Vector 260 Occ=0.000000D+00 E= 1.176095D+00
MO Center= 7.2D-01, 2.9D-01, 8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.865684 12 C s 256 -7.940752 10 C s
165 6.024019 7 C s 72 5.878101 3 C s
339 -5.379877 13 C s 172 -5.264874 7 C pz
259 5.135587 10 C pz 286 -5.101639 11 C px
397 4.374297 15 C s 141 4.198420 6 C px
Vector 261 Occ=0.000000D+00 E= 1.180087D+00
MO Center= 3.3D-01, -1.1D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.231094 7 C pz 427 6.410515 16 C px
14 5.349716 1 O s 397 -4.827283 15 C s
72 4.795128 3 C s 170 4.583842 7 C px
368 4.533788 14 C s 97 -3.817697 4 C s
488 -3.611703 18 O s 137 -3.539037 6 C px
Vector 262 Occ=0.000000D+00 E= 1.182726D+00
MO Center= 6.2D-01, 1.1D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.683432 4 C s 368 -11.026766 14 C s
281 8.303633 11 C s 398 8.263333 15 C px
68 -7.712955 3 C s 39 7.245486 2 C s
136 -6.886176 6 C s 194 -6.844122 8 C s
339 5.913653 13 C s 165 5.656551 7 C s
Vector 263 Occ=0.000000D+00 E= 1.201972D+00
MO Center= -6.8D-01, -1.8D-01, -2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.283012 10 C s 400 8.385699 15 C pz
166 -6.800260 7 C px 194 6.825011 8 C s
165 -6.748903 7 C s 427 -5.897715 16 C px
426 5.863788 16 C s 136 -5.687769 6 C s
429 -5.007756 16 C pz 255 4.110618 10 C pz
Vector 264 Occ=0.000000D+00 E= 1.207211D+00
MO Center= -1.2D+00, -8.2D-01, -1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.783541 14 C s 39 9.611777 2 C s
314 8.588219 12 C s 426 -8.570538 16 C s
398 -7.134717 15 C px 256 -6.861522 10 C s
194 -5.893921 8 C s 281 -5.807280 11 C s
339 -5.679380 13 C s 310 5.297607 12 C s
Vector 265 Occ=0.000000D+00 E= 1.218721D+00
MO Center= -3.2D-01, 9.5D-02, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.257765 4 C s 194 -15.343434 8 C s
39 12.199977 2 C s 252 -12.001699 10 C s
68 -11.588627 3 C s 165 10.321744 7 C s
400 -7.889588 15 C pz 281 6.803457 11 C s
168 -6.413122 7 C pz 42 6.363264 2 C pz
Vector 266 Occ=0.000000D+00 E= 1.223102D+00
MO Center= 5.0D-01, 2.2D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.961856 10 C s 400 11.995142 15 C pz
369 8.540963 14 C px 397 7.504315 15 C s
310 7.440420 12 C s 339 -7.260579 13 C s
427 -6.412380 16 C px 281 -5.869365 11 C s
39 5.774048 2 C s 255 4.815682 10 C pz
Vector 267 Occ=0.000000D+00 E= 1.232517D+00
MO Center= 1.1D+00, -7.7D-02, -9.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.711377 7 C s 194 -7.346417 8 C s
397 6.908227 15 C s 339 -6.504050 13 C s
199 6.125816 8 C px 14 5.861214 1 O s
197 -5.866830 8 C pz 252 -5.263551 10 C s
168 -4.889850 7 C pz 310 4.443432 12 C s
Vector 268 Occ=0.000000D+00 E= 1.236739D+00
MO Center= 3.4D-01, 2.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 20.346763 14 C s 339 -13.928658 13 C s
252 13.090110 10 C s 281 -12.658248 11 C s
310 12.124768 12 C s 194 11.491311 8 C s
398 -9.376363 15 C px 97 -9.203742 4 C s
136 8.787792 6 C s 397 -7.891706 15 C s
Vector 269 Occ=0.000000D+00 E= 1.245258D+00
MO Center= -1.1D+00, -8.9D-02, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.449983 10 C s 281 -13.464601 11 C s
397 -13.240643 15 C s 310 13.131777 12 C s
339 -13.013893 13 C s 284 -7.280697 11 C pz
97 7.229599 4 C s 426 6.760607 16 C s
311 -5.732583 12 C px 194 -5.129640 8 C s
Vector 270 Occ=0.000000D+00 E= 1.245967D+00
MO Center= 1.3D+00, 1.2D-01, 8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 16.828940 14 C s 397 -15.679975 15 C s
194 13.361690 8 C s 339 -13.129243 13 C s
281 -11.262991 11 C s 310 10.000393 12 C s
252 7.862058 10 C s 40 -5.777533 2 C px
39 -5.603882 2 C s 340 4.898735 13 C px
Vector 271 Occ=0.000000D+00 E= 1.252506D+00
MO Center= 6.9D-01, 3.0D-01, 6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.357205 15 C s 368 -9.937228 14 C s
68 7.688698 3 C s 281 7.674798 11 C s
339 7.366380 13 C s 97 -7.217441 4 C s
194 -7.237014 8 C s 252 -6.484612 10 C s
136 6.330649 6 C s 165 -5.772272 7 C s
Vector 272 Occ=0.000000D+00 E= 1.255926D+00
MO Center= -3.4D-01, 1.2D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.306028 7 C s 427 7.169493 16 C px
400 -4.759406 15 C pz 39 -4.327102 2 C s
168 4.075222 7 C pz 546 -3.714605 20 O s
459 3.591909 17 O s 310 -3.479007 12 C s
252 -3.399459 10 C s 166 3.251448 7 C px
Vector 273 Occ=0.000000D+00 E= 1.260374D+00
MO Center= 1.2D-01, 4.8D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.671023 8 C s 252 10.732195 10 C s
368 -10.671951 14 C s 165 -9.459999 7 C s
281 -8.766157 11 C s 400 8.769164 15 C pz
97 -8.065311 4 C s 136 5.682871 6 C s
369 4.326595 14 C px 172 -4.134450 7 C pz
Vector 274 Occ=0.000000D+00 E= 1.263360D+00
MO Center= -8.4D-02, 2.4D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 17.759073 15 C s 310 -16.034115 12 C s
252 -13.696221 10 C s 136 12.829915 6 C s
339 12.138153 13 C s 281 10.027174 11 C s
97 -8.902138 4 C s 368 -8.895222 14 C s
68 7.435091 3 C s 284 6.998893 11 C pz
Vector 275 Occ=0.000000D+00 E= 1.269583D+00
MO Center= -2.1D+00, -7.9D-02, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.225563 8 C s 165 -6.470042 7 C s
97 -6.386051 4 C s 199 5.543589 8 C px
68 5.170433 3 C s 143 -5.165462 6 C pz
517 4.967786 19 O s 546 -3.967490 20 O s
101 3.852254 4 C s 257 3.513197 10 C px
Vector 276 Occ=0.000000D+00 E= 1.275678D+00
MO Center= -1.1D+00, -2.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.069385 7 C s 39 9.556421 2 C s
397 8.846865 15 C s 194 -7.764430 8 C s
314 7.512183 12 C s 199 7.343174 8 C px
141 7.280226 6 C px 368 -7.228997 14 C s
72 6.237452 3 C s 68 -5.438475 3 C s
Vector 277 Occ=0.000000D+00 E= 1.279431D+00
MO Center= -1.3D-01, -4.4D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -12.259130 11 C s 252 11.376763 10 C s
426 -9.417687 16 C s 253 8.220014 10 C px
398 -7.686704 15 C px 39 7.271119 2 C s
368 6.078574 14 C s 137 5.988078 6 C px
165 -5.384370 7 C s 166 5.144204 7 C px
Vector 278 Occ=0.000000D+00 E= 1.289502D+00
MO Center= -1.7D-01, 1.6D-01, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -12.532398 11 C s 252 11.961793 10 C s
426 11.437396 16 C s 310 10.873921 12 C s
397 -10.103112 15 C s 339 -6.518213 13 C s
368 6.497688 14 C s 284 -6.407995 11 C pz
429 -4.994614 16 C pz 166 -4.891123 7 C px
Vector 279 Occ=0.000000D+00 E= 1.295719D+00
MO Center= -4.9D-01, -3.8D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.645744 7 C s 194 -7.140284 8 C s
426 -6.931570 16 C s 368 5.555077 14 C s
398 -5.301158 15 C px 339 5.162720 13 C s
397 5.061682 15 C s 310 -3.967021 12 C s
136 -3.856985 6 C s 137 -3.828207 6 C px
Vector 280 Occ=0.000000D+00 E= 1.303751D+00
MO Center= -7.4D-01, -1.8D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 8.610866 16 C px 194 8.400977 8 C s
168 7.920261 7 C pz 197 7.287890 8 C pz
398 6.955757 15 C px 252 -6.702109 10 C s
426 6.355018 16 C s 97 6.071246 4 C s
400 -5.741660 15 C pz 397 -5.671203 15 C s
Vector 281 Occ=0.000000D+00 E= 1.307692D+00
MO Center= -5.2D-01, 6.2D-02, 6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 15.975673 15 C s 97 12.818398 4 C s
136 -10.389576 6 C s 281 9.274332 11 C s
368 -7.703613 14 C s 252 -6.931499 10 C s
166 -6.793876 7 C px 310 -6.561805 12 C s
68 -6.498147 3 C s 199 -5.869882 8 C px
Vector 282 Occ=0.000000D+00 E= 1.314327D+00
MO Center= -7.0D-01, 1.8D-01, 3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.493441 7 C s 426 -14.777457 16 C s
397 11.360715 15 C s 310 -9.475900 12 C s
97 8.173912 4 C s 136 -7.933648 6 C s
398 -6.263674 15 C px 429 5.687750 16 C pz
141 4.082327 6 C px 104 4.049547 4 C pz
Vector 283 Occ=0.000000D+00 E= 1.316947D+00
MO Center= 6.3D-01, 2.6D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 19.102638 16 C s 310 -15.433751 12 C s
397 11.239271 15 C s 252 -9.375023 10 C s
165 -8.843040 7 C s 339 7.298834 13 C s
398 6.093786 15 C px 400 -5.148110 15 C pz
315 4.819316 12 C px 166 -4.630453 7 C px
Vector 284 Occ=0.000000D+00 E= 1.322889D+00
MO Center= 5.6D-01, 5.2D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.690084 7 C s 339 -13.503166 13 C s
252 10.355652 10 C s 397 9.012781 15 C s
136 8.395364 6 C s 426 -8.285400 16 C s
97 -7.745766 4 C s 166 7.539669 7 C px
369 7.084143 14 C px 197 -6.793832 8 C pz
Vector 285 Occ=0.000000D+00 E= 1.333294D+00
MO Center= -2.0D-01, 2.7D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.949649 10 C s 339 -18.861664 13 C s
310 14.690033 12 C s 397 -14.545510 15 C s
400 13.410101 15 C pz 165 -10.165764 7 C s
255 8.937707 10 C pz 194 -8.317174 8 C s
97 7.194621 4 C s 369 6.846535 14 C px
Vector 286 Occ=0.000000D+00 E= 1.335777D+00
MO Center= -1.5D+00, -1.2D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.938226 3 C s 426 -9.938206 16 C s
397 8.814778 15 C s 137 -8.053457 6 C px
97 -7.642047 4 C s 165 6.561078 7 C s
69 6.338185 3 C px 168 5.953987 7 C pz
398 -5.187621 15 C px 314 -4.814347 12 C s
Vector 287 Occ=0.000000D+00 E= 1.340706D+00
MO Center= -6.6D-01, -2.6D-01, -6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.140980 11 C s 368 -9.162694 14 C s
310 -8.192681 12 C s 141 5.703143 6 C px
400 5.554025 15 C pz 10 5.341301 1 O s
72 5.319676 3 C s 398 4.913234 15 C px
314 4.845117 12 C s 194 -4.636474 8 C s
Vector 288 Occ=0.000000D+00 E= 1.343278D+00
MO Center= 1.5D-01, 1.5D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -7.623332 12 C s 252 7.529171 10 C s
314 6.674347 12 C s 97 6.204188 4 C s
368 6.129568 14 C s 397 -5.343811 15 C s
194 -5.241811 8 C s 168 -5.138456 7 C pz
68 -4.875102 3 C s 256 -4.854667 10 C s
Vector 289 Occ=0.000000D+00 E= 1.345435D+00
MO Center= -5.9D-02, -1.1D-02, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.818827 2 C s 368 -13.629125 14 C s
194 -11.421317 8 C s 281 9.838870 11 C s
310 -8.792810 12 C s 398 8.113459 15 C px
199 7.424291 8 C px 369 6.952759 14 C px
397 6.634752 15 C s 97 -5.991227 4 C s
Vector 290 Occ=0.000000D+00 E= 1.351803D+00
MO Center= -8.2D-01, -1.9D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.288341 6 C s 97 -13.044953 4 C s
68 12.885522 3 C s 339 -8.774347 13 C s
165 -8.635370 7 C s 281 -7.428231 11 C s
252 7.118864 10 C s 314 6.889060 12 C s
39 -6.493035 2 C s 256 -5.666459 10 C s
Vector 291 Occ=0.000000D+00 E= 1.363439D+00
MO Center= 1.7D+00, 1.5D-01, -3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 10.718632 16 C s 165 -7.477386 7 C s
136 6.755677 6 C s 97 -6.082854 4 C s
194 -5.216258 8 C s 68 5.166193 3 C s
397 -3.285394 15 C s 168 -3.003376 7 C pz
256 -2.805720 10 C s 104 -2.687527 4 C pz
Vector 292 Occ=0.000000D+00 E= 1.371362D+00
MO Center= 3.7D-01, -5.0D-02, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 13.812063 12 C s 136 8.484795 6 C s
39 -6.899757 2 C s 314 -6.365429 12 C s
199 -6.170456 8 C px 256 6.027144 10 C s
397 -5.926803 15 C s 194 -5.736928 8 C s
97 -5.398419 4 C s 101 -5.150116 4 C s
Vector 293 Occ=0.000000D+00 E= 1.375002D+00
MO Center= 1.0D+00, 1.0D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.743280 6 C s 281 -10.428927 11 C s
166 9.421264 7 C px 165 -8.375311 7 C s
426 -7.154061 16 C s 195 -7.103484 8 C px
369 6.512951 14 C px 400 5.550431 15 C pz
137 4.975573 6 C px 252 4.540743 10 C s
Vector 294 Occ=0.000000D+00 E= 1.378387D+00
MO Center= 6.2D-01, 2.4D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 14.895654 16 C s 252 -10.326486 10 C s
398 7.654651 15 C px 97 7.584403 4 C s
368 -7.041306 14 C s 314 6.169361 12 C s
400 -6.149994 15 C pz 255 -5.853196 10 C pz
39 5.662664 2 C s 141 5.670074 6 C px
Vector 295 Occ=0.000000D+00 E= 1.384995D+00
MO Center= 1.2D+00, 1.4D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.050753 2 C s 426 8.949402 16 C s
166 -7.919442 7 C px 255 7.857536 10 C pz
199 7.623754 8 C px 339 7.070382 13 C s
195 6.775955 8 C px 314 6.682853 12 C s
343 -6.420863 13 C s 397 -5.977837 15 C s
Vector 296 Occ=0.000000D+00 E= 1.391509D+00
MO Center= 6.6D-01, 7.2D-02, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -10.196476 12 C s 281 10.053722 11 C s
252 8.404764 10 C s 371 -7.026003 14 C pz
165 -6.915027 7 C s 339 -6.251876 13 C s
372 6.243847 14 C s 343 6.097238 13 C s
253 -6.044962 10 C px 397 -6.014685 15 C s
Vector 297 Occ=0.000000D+00 E= 1.393935D+00
MO Center= -8.5D-01, -2.2D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 13.862318 11 C s 426 -12.964422 16 C s
68 11.496212 3 C s 252 -10.439291 10 C s
97 -8.881237 4 C s 168 8.542230 7 C pz
194 8.242631 8 C s 310 -6.252908 12 C s
165 6.184986 7 C s 427 6.120728 16 C px
Vector 298 Occ=0.000000D+00 E= 1.402787D+00
MO Center= -5.8D-01, -1.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.351939 8 C s 252 8.240235 10 C s
168 7.627264 7 C pz 166 -6.675442 7 C px
136 -6.446036 6 C s 68 5.824601 3 C s
137 -5.459406 6 C px 165 -5.360664 7 C s
197 4.913338 8 C pz 397 -4.883122 15 C s
Vector 299 Occ=0.000000D+00 E= 1.413158D+00
MO Center= -4.3D-01, -3.2D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 16.642837 11 C s 39 -14.113362 2 C s
310 -11.555653 12 C s 165 10.744048 7 C s
252 -10.327994 10 C s 195 -9.993094 8 C px
397 9.468508 15 C s 194 9.071568 8 C s
42 -8.030963 2 C pz 136 -7.664994 6 C s
Vector 300 Occ=0.000000D+00 E= 1.417380D+00
MO Center= 2.0D-01, 3.0D-02, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.103127 8 C s 281 10.420702 11 C s
39 -9.921112 2 C s 97 -8.835034 4 C s
195 -8.401519 8 C px 42 -8.036081 2 C pz
136 7.994409 6 C s 339 7.814387 13 C s
253 -7.126824 10 C px 10 -6.429094 1 O s
Vector 301 Occ=0.000000D+00 E= 1.426160D+00
MO Center= 3.5D-01, 4.2D-02, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.196376 2 C s 252 6.795919 10 C s
368 -6.174952 14 C s 426 5.787740 16 C s
281 -5.017601 11 C s 400 3.129362 15 C pz
195 3.027990 8 C px 168 -2.846947 7 C pz
199 2.800336 8 C px 282 2.412689 11 C px
Vector 302 Occ=0.000000D+00 E= 1.431702D+00
MO Center= 1.4D+00, 1.5D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.703461 8 C s 136 -9.553971 6 C s
368 9.145846 14 C s 339 -8.786262 13 C s
168 7.159260 7 C pz 252 -6.370036 10 C s
165 -6.137094 7 C s 197 4.953252 8 C pz
255 -4.874823 10 C pz 166 -4.587600 7 C px
Vector 303 Occ=0.000000D+00 E= 1.437247D+00
MO Center= 1.1D+00, 2.5D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 14.694685 14 C s 397 -10.556878 15 C s
166 -9.649325 7 C px 282 -7.026660 11 C px
310 6.755754 12 C s 194 6.532985 8 C s
340 5.651566 13 C px 311 -5.479034 12 C px
313 -5.487270 12 C pz 398 -5.390577 15 C px
Vector 304 Occ=0.000000D+00 E= 1.448507D+00
MO Center= 1.7D+00, 3.4D-01, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.897257 10 C s 256 11.786757 10 C s
285 11.490337 11 C s 310 10.594331 12 C s
314 -10.515582 12 C s 282 -10.063053 11 C px
343 -9.943143 13 C s 400 9.771225 15 C pz
286 9.604796 11 C px 369 8.091387 14 C px
Vector 305 Occ=0.000000D+00 E= 1.457941D+00
MO Center= 6.3D-01, 2.7D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -11.811062 15 C s 368 11.243254 14 C s
39 -10.139155 2 C s 194 7.971607 8 C s
168 7.280561 7 C pz 252 -5.864131 10 C s
427 5.093375 16 C px 314 4.942609 12 C s
68 4.464984 3 C s 42 -3.776192 2 C pz
Vector 306 Occ=0.000000D+00 E= 1.458394D+00
MO Center= -8.4D-01, -6.2D-02, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 15.541603 16 C s 397 7.868657 15 C s
368 -6.314321 14 C s 165 -5.866376 7 C s
256 5.204932 10 C s 136 -5.089888 6 C s
253 -5.051521 10 C px 252 -4.851462 10 C s
281 4.799594 11 C s 170 -4.735340 7 C px
Vector 307 Occ=0.000000D+00 E= 1.464888D+00
MO Center= -9.6D-01, -2.5D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -10.599093 7 C s 281 10.563501 11 C s
136 10.484225 6 C s 426 8.947287 16 C s
68 8.065454 3 C s 253 -6.361406 10 C px
397 5.678661 15 C s 310 -5.497527 12 C s
97 -4.773404 4 C s 398 4.772189 15 C px
Vector 308 Occ=0.000000D+00 E= 1.474244D+00
MO Center= -3.0D-01, -3.8D-02, -4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 18.884861 8 C s 97 -10.389518 4 C s
252 8.802046 10 C s 136 -7.823159 6 C s
137 -5.874377 6 C px 168 5.875531 7 C pz
39 -5.266656 2 C s 624 -5.282472 27 H s
166 -5.249616 7 C px 431 4.110456 16 C px
Vector 309 Occ=0.000000D+00 E= 1.481193D+00
MO Center= 1.6D+00, 2.3D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -25.920015 12 C s 281 25.077291 11 C s
339 22.741041 13 C s 368 -15.097601 14 C s
398 12.786583 15 C px 252 -11.233514 10 C s
397 10.849822 15 C s 371 10.682686 14 C pz
253 -10.440842 10 C px 284 9.623195 11 C pz
Vector 310 Occ=0.000000D+00 E= 1.485109D+00
MO Center= -2.3D-01, -2.6D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 12.483116 10 C s 39 7.825263 2 C s
166 -6.806199 7 C px 165 -6.091778 7 C s
429 -5.957696 16 C pz 310 -5.670469 12 C s
426 5.382881 16 C s 139 5.353637 6 C pz
513 -4.933876 19 O s 194 -4.480168 8 C s
Vector 311 Occ=0.000000D+00 E= 1.492805D+00
MO Center= -4.0D-01, -2.7D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.918462 8 C s 165 -11.171803 7 C s
426 -9.591218 16 C s 168 8.215780 7 C pz
368 6.011133 14 C s 252 5.968405 10 C s
339 -5.801212 13 C s 197 5.723155 8 C pz
484 5.052186 18 O s 139 -4.635764 6 C pz
Vector 312 Occ=0.000000D+00 E= 1.494727D+00
MO Center= 1.2D+00, -4.3D-02, -9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 13.987165 14 C s 339 -5.160777 13 C s
199 4.442891 8 C px 141 4.295479 6 C px
340 4.314040 13 C px 371 -4.222783 14 C pz
310 -4.000542 12 C s 398 -4.003955 15 C px
624 3.973786 27 H s 314 3.929235 12 C s
Vector 313 Occ=0.000000D+00 E= 1.510394D+00
MO Center= 7.2D-01, 1.1D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -10.747049 16 C s 194 10.260774 8 C s
397 6.749181 15 C s 339 -5.310344 13 C s
68 -4.844200 3 C s 317 4.378201 12 C pz
168 4.189889 7 C pz 286 4.177837 11 C px
343 -4.079867 13 C s 136 3.963446 6 C s
Vector 314 Occ=0.000000D+00 E= 1.519744D+00
MO Center= -3.6D-01, -1.5D-01, -9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.681419 15 C s 165 9.362102 7 C s
194 -9.127600 8 C s 282 -7.596020 11 C px
369 7.154833 14 C px 252 -7.058814 10 C s
342 -6.117684 13 C pz 313 -5.783638 12 C pz
426 -5.128836 16 C s 429 4.746924 16 C pz
Vector 315 Occ=0.000000D+00 E= 1.530278D+00
MO Center= -1.4D+00, -2.2D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.047829 14 C s 397 -10.622539 15 C s
194 -9.248278 8 C s 314 8.528151 12 C s
513 -7.953596 19 O s 165 6.967565 7 C s
426 6.734526 16 C s 256 -6.386645 10 C s
139 6.344487 6 C pz 168 -6.114649 7 C pz
Vector 316 Occ=0.000000D+00 E= 1.536911D+00
MO Center= 4.9D-01, 3.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.330374 7 C s 426 -5.536246 16 C s
339 -5.355163 13 C s 317 5.141709 12 C pz
199 5.031610 8 C px 252 4.881685 10 C s
286 4.892067 11 C px 136 4.705483 6 C s
39 -4.433590 2 C s 343 -4.151050 13 C s
Vector 317 Occ=0.000000D+00 E= 1.542999D+00
MO Center= 6.2D-01, 1.1D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.630179 10 C s 398 -11.814991 15 C px
136 -10.442250 6 C s 397 -10.032794 15 C s
68 9.836134 3 C s 165 8.896085 7 C s
281 -8.729954 11 C s 282 8.219367 11 C px
371 -7.889155 14 C pz 369 -7.710618 14 C px
Vector 318 Occ=0.000000D+00 E= 1.554842D+00
MO Center= -5.0D-01, -1.6D-01, 4.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 20.606093 8 C s 136 12.574893 6 C s
39 -12.252237 2 C s 68 8.768122 3 C s
97 -8.434846 4 C s 165 -7.284261 7 C s
42 -6.595459 2 C pz 195 -6.103495 8 C px
168 5.938098 7 C pz 397 5.487715 15 C s
Vector 319 Occ=0.000000D+00 E= 1.560439D+00
MO Center= -1.2D+00, -4.4D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -11.033424 8 C s 97 10.326542 4 C s
397 8.684574 15 C s 165 -7.987653 7 C s
368 -6.575062 14 C s 199 -5.559508 8 C px
343 5.468306 13 C s 136 5.297567 6 C s
398 5.226288 15 C px 40 5.199676 2 C px
Vector 320 Occ=0.000000D+00 E= 1.566432D+00
MO Center= 2.6D-03, 4.2D-02, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 14.529513 15 C s 398 8.544122 15 C px
97 -8.097184 4 C s 168 8.083653 7 C pz
369 7.493207 14 C px 139 -7.439655 6 C pz
165 -6.607871 7 C s 427 6.384240 16 C px
513 6.243355 19 O s 166 5.923046 7 C px
Vector 321 Occ=0.000000D+00 E= 1.578492D+00
MO Center= -3.1D-01, -7.8D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 21.979832 14 C s 339 -19.978804 13 C s
310 10.433566 12 C s 397 -9.763603 15 C s
314 8.401100 12 C s 426 -8.237246 16 C s
136 -8.157514 6 C s 256 -6.890554 10 C s
97 6.750630 4 C s 371 -6.707654 14 C pz
Vector 322 Occ=0.000000D+00 E= 1.583696D+00
MO Center= 1.1D+00, 1.7D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -12.931833 14 C s 199 12.184298 8 C px
343 -11.186010 13 C s 339 10.458922 13 C s
397 9.249679 15 C s 346 8.895635 13 C pz
257 7.934969 10 C px 285 7.311482 11 C s
172 -7.201027 7 C pz 97 7.153751 4 C s
Vector 323 Occ=0.000000D+00 E= 1.587045D+00
MO Center= -8.3D-01, -1.5D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 17.016022 8 C s 368 -16.249927 14 C s
165 -13.992595 7 C s 398 12.322040 15 C px
39 -12.209802 2 C s 252 -12.264284 10 C s
397 12.095859 15 C s 426 10.952915 16 C s
281 9.769380 11 C s 314 -8.719406 12 C s
Vector 324 Occ=0.000000D+00 E= 1.594385D+00
MO Center= 3.1D-01, -2.8D-02, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 9.506500 10 C px 255 -8.758469 10 C pz
398 -7.393219 15 C px 282 7.299570 11 C px
252 7.145739 10 C s 281 -6.839711 11 C s
426 -6.757190 16 C s 400 -6.550819 15 C pz
194 5.796581 8 C s 168 5.698578 7 C pz
Vector 325 Occ=0.000000D+00 E= 1.595957D+00
MO Center= 6.0D-01, 2.5D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.427367 7 C s 252 10.788108 10 C s
368 7.446695 14 C s 97 6.334475 4 C s
281 -5.909387 11 C s 227 -5.500287 9 O s
369 5.148637 14 C px 340 4.826628 13 C px
223 -4.765005 9 O s 310 4.491377 12 C s
Vector 326 Occ=0.000000D+00 E= 1.610482D+00
MO Center= 8.7D-01, 1.2D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 10.297999 13 C s 368 -10.321014 14 C s
195 -5.349336 8 C px 194 5.154137 8 C s
371 4.852011 14 C pz 314 -4.731264 12 C s
427 4.404039 16 C px 39 -4.280489 2 C s
397 3.948631 15 C s 398 3.915127 15 C px
Vector 327 Occ=0.000000D+00 E= 1.615622D+00
MO Center= 4.8D-01, 1.5D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 12.969330 16 C s 339 12.461271 13 C s
398 12.267054 15 C px 368 -10.974398 14 C s
429 -9.680739 16 C pz 165 -9.536652 7 C s
39 -9.122579 2 C s 397 -8.667989 15 C s
371 7.907038 14 C pz 252 6.927680 10 C s
Vector 328 Occ=0.000000D+00 E= 1.621929D+00
MO Center= -8.3D-01, -1.3D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 11.530111 15 C s 426 -9.856385 16 C s
97 -9.724729 4 C s 39 9.010598 2 C s
252 -7.003548 10 C s 136 6.693708 6 C s
166 6.511958 7 C px 168 6.430264 7 C pz
400 -6.112038 15 C pz 427 5.315142 16 C px
Vector 329 Occ=0.000000D+00 E= 1.625996D+00
MO Center= 5.6D-01, -8.9D-02, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.380901 2 C s 368 14.002188 14 C s
397 -14.029065 15 C s 426 13.488325 16 C s
400 -13.341304 15 C pz 68 -10.096125 3 C s
252 9.576543 10 C s 194 -9.442369 8 C s
255 -8.119418 10 C pz 281 -8.071033 11 C s
Vector 330 Occ=0.000000D+00 E= 1.638845D+00
MO Center= -1.1D+00, -9.3D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -14.911171 7 C s 136 13.743781 6 C s
252 -10.888996 10 C s 400 -8.736486 15 C pz
255 -8.687761 10 C pz 97 -8.625549 4 C s
194 7.436502 8 C s 281 7.086387 11 C s
139 -6.900398 6 C pz 168 6.780304 7 C pz
Vector 331 Occ=0.000000D+00 E= 1.640791D+00
MO Center= 1.2D+00, 2.6D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.873112 12 C s 310 -12.747312 12 C s
339 10.905286 13 C s 72 10.774103 3 C s
281 10.348077 11 C s 256 -9.394920 10 C s
141 9.175497 6 C px 39 -8.772010 2 C s
68 8.426055 3 C s 165 7.948590 7 C s
Vector 332 Occ=0.000000D+00 E= 1.652236D+00
MO Center= 1.9D-01, -5.7D-02, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.349041 2 C s 314 15.527543 12 C s
256 -12.781954 10 C s 68 -10.864973 3 C s
310 -9.981151 12 C s 199 9.148731 8 C px
72 8.378537 3 C s 281 8.141594 11 C s
259 7.390988 10 C pz 136 7.315344 6 C s
Vector 333 Occ=0.000000D+00 E= 1.662370D+00
MO Center= -2.9D-01, -9.0D-02, -7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.192448 8 C s 426 11.350732 16 C s
227 -10.998568 9 O s 39 -10.533476 2 C s
223 -9.813232 9 O s 398 9.449218 15 C px
252 8.897334 10 C s 68 7.622250 3 C s
314 -7.261331 12 C s 197 -7.136126 8 C pz
Vector 334 Occ=0.000000D+00 E= 1.671473D+00
MO Center= -9.8D-01, -4.1D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 17.811674 15 C s 252 -14.744410 10 C s
426 -14.008982 16 C s 68 10.721382 3 C s
368 -9.979209 14 C s 136 -9.473269 6 C s
165 9.285210 7 C s 194 -8.722712 8 C s
339 8.762113 13 C s 314 -7.518605 12 C s
Vector 335 Occ=0.000000D+00 E= 1.686508D+00
MO Center= -2.2D-01, -2.4D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 21.575372 10 C s 397 -19.688682 15 C s
400 18.403137 15 C pz 339 -15.608610 13 C s
255 15.407520 10 C pz 368 11.951670 14 C s
165 11.188417 7 C s 310 11.103898 12 C s
369 9.704045 14 C px 343 -9.219218 13 C s
Vector 336 Occ=0.000000D+00 E= 1.688957D+00
MO Center= 4.8D-01, 3.2D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 10.479275 15 C px 165 9.921148 7 C s
223 -9.140039 9 O s 426 8.837412 16 C s
194 -8.619699 8 C s 136 -8.555577 6 C s
429 -7.788455 16 C pz 253 -6.980513 10 C px
68 -6.196729 3 C s 197 -6.106002 8 C pz
Vector 337 Occ=0.000000D+00 E= 1.704628D+00
MO Center= 6.4D-01, 9.9D-03, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 15.343194 8 C s 165 -10.374393 7 C s
426 9.909242 16 C s 68 7.875477 3 C s
252 7.226948 10 C s 39 -6.956212 2 C s
227 -6.286206 9 O s 400 4.961485 15 C pz
398 4.780896 15 C px 429 -4.594767 16 C pz
Vector 338 Occ=0.000000D+00 E= 1.710605D+00
MO Center= -2.3D-01, -1.4D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 28.687312 8 C s 39 -20.975469 2 C s
252 19.982975 10 C s 397 -16.103075 15 C s
281 -15.340589 11 C s 368 14.240482 14 C s
68 12.019409 3 C s 165 -11.895579 7 C s
398 -10.358962 15 C px 310 9.625074 12 C s
Vector 339 Occ=0.000000D+00 E= 1.725382D+00
MO Center= 2.9D-01, -7.1D-02, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 20.712055 16 C s 429 -17.050782 16 C pz
398 16.543172 15 C px 165 -13.371699 7 C s
166 -12.052083 7 C px 368 -10.997682 14 C s
397 -10.654040 15 C s 252 10.390218 10 C s
455 10.051851 17 O s 197 6.692142 8 C pz
Vector 340 Occ=0.000000D+00 E= 1.736572D+00
MO Center= -5.6D-02, 3.8D-02, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 22.225270 10 C s 136 18.183578 6 C s
397 -15.347029 15 C s 281 -14.389553 11 C s
400 13.618053 15 C pz 166 12.957487 7 C px
168 -12.684253 7 C pz 368 12.200527 14 C s
310 11.259835 12 C s 255 10.555017 10 C pz
Vector 341 Occ=0.000000D+00 E= 1.748372D+00
MO Center= -1.6D+00, -3.4D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.916491 6 C s 429 12.175785 16 C pz
398 -12.074978 15 C px 426 -11.083470 16 C s
397 10.377373 15 C s 166 10.173035 7 C px
39 -9.369350 2 C s 455 -7.938321 17 O s
68 7.302701 3 C s 368 7.307920 14 C s
Vector 342 Occ=0.000000D+00 E= 1.757965D+00
MO Center= 4.1D-01, 6.7D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 24.312977 7 C s 397 21.110478 15 C s
194 -21.004570 8 C s 429 15.260281 16 C pz
426 -13.804800 16 C s 39 13.664108 2 C s
255 -11.914203 10 C pz 400 -11.658751 15 C pz
455 -11.580746 17 O s 68 -11.232717 3 C s
Vector 343 Occ=0.000000D+00 E= 1.769279D+00
MO Center= -1.3D+00, -5.1D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.048863 7 C s 136 -9.860306 6 C s
97 8.111482 4 C s 397 6.517661 15 C s
400 -6.046600 15 C pz 255 -5.986652 10 C pz
223 -5.519584 9 O s 166 -4.679479 7 C px
227 -4.694503 9 O s 195 4.641094 8 C px
Vector 344 Occ=0.000000D+00 E= 1.775527D+00
MO Center= 6.6D-01, 4.9D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 13.232244 7 C s 194 -9.962730 8 C s
168 -8.849603 7 C pz 197 -8.581363 8 C pz
97 8.444729 4 C s 136 -7.850564 6 C s
68 -6.614528 3 C s 252 6.562660 10 C s
39 4.647198 2 C s 427 -4.479021 16 C px
Vector 345 Occ=0.000000D+00 E= 1.797231D+00
MO Center= -1.3D+00, -4.0D-01, -2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.369402 7 C s 39 9.231065 2 C s
397 7.881883 15 C s 223 -7.236138 9 O s
195 5.988558 8 C px 281 5.552335 11 C s
227 -5.316851 9 O s 42 4.594209 2 C pz
253 -4.590612 10 C px 426 -4.358586 16 C s
Vector 346 Occ=0.000000D+00 E= 1.810078D+00
MO Center= 1.0D+00, 6.3D-02, -5.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.461936 2 C s 252 -10.459842 10 C s
368 -9.807269 14 C s 397 8.195114 15 C s
398 8.101298 15 C px 195 6.075960 8 C px
426 5.929073 16 C s 166 -4.971453 7 C px
310 -4.466115 12 C s 199 4.406551 8 C px
Vector 347 Occ=0.000000D+00 E= 1.816671D+00
MO Center= 1.0D+00, 7.9D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.208644 8 C s 427 9.883189 16 C px
165 -9.707568 7 C s 400 -9.755637 15 C pz
39 -8.260664 2 C s 426 7.489482 16 C s
168 7.279800 7 C pz 397 -7.219624 15 C s
368 6.927503 14 C s 255 -6.538532 10 C pz
Vector 348 Occ=0.000000D+00 E= 1.831381D+00
MO Center= -9.7D-01, -8.0D-02, 4.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 10.201727 7 C px 137 9.315858 6 C px
97 8.642236 4 C s 168 -7.726300 7 C pz
136 6.851580 6 C s 397 6.856727 15 C s
194 -6.416976 8 C s 197 -5.282941 8 C pz
252 -5.301592 10 C s 429 4.530147 16 C pz
Vector 349 Occ=0.000000D+00 E= 1.836248D+00
MO Center= -9.9D-01, -1.2D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 16.188705 16 C s 168 -10.741330 7 C pz
97 -9.403533 4 C s 166 -8.197750 7 C px
197 -7.837935 8 C pz 429 -7.001983 16 C pz
223 -6.709511 9 O s 195 6.584411 8 C px
398 6.250560 15 C px 227 -5.009974 9 O s
Vector 350 Occ=0.000000D+00 E= 1.852917D+00
MO Center= -1.7D+00, -1.9D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 13.671024 7 C px 426 -13.279285 16 C s
97 12.189284 4 C s 195 -9.914813 8 C px
39 -8.048676 2 C s 168 7.950622 7 C pz
139 -7.657917 6 C pz 194 7.399020 8 C s
429 6.746110 16 C pz 42 -6.658370 2 C pz
Vector 351 Occ=0.000000D+00 E= 1.893244D+00
MO Center= -1.1D+00, -4.7D-01, -5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 8.094807 15 C s 426 -7.720487 16 C s
97 -5.988009 4 C s 398 -5.982981 15 C px
427 -5.900395 16 C px 429 5.221606 16 C pz
197 -4.952966 8 C pz 166 4.804881 7 C px
39 -4.719625 2 C s 168 -4.553424 7 C pz
Vector 352 Occ=0.000000D+00 E= 1.914945D+00
MO Center= -8.0D-01, 2.9D-02, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 10.703151 16 C s 398 8.648908 15 C px
97 8.304187 4 C s 368 -7.931241 14 C s
168 -7.114063 7 C pz 137 6.636699 6 C px
429 -6.179381 16 C pz 165 -6.130165 7 C s
339 5.549366 13 C s 281 4.582028 11 C s
Vector 353 Occ=0.000000D+00 E= 1.933120D+00
MO Center= -9.4D-02, -3.1D-03, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.396116 8 C s 397 -5.390238 15 C s
339 -4.800778 13 C s 97 -4.640592 4 C s
39 -4.280083 2 C s 310 4.202806 12 C s
281 -4.181149 11 C s 368 3.632343 14 C s
427 3.030270 16 C px 35 2.881328 2 C s
Vector 354 Occ=0.000000D+00 E= 1.944323D+00
MO Center= -1.9D+00, -4.0D-01, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.719520 4 C s 168 -6.106203 7 C pz
426 5.455683 16 C s 197 -4.835065 8 C pz
573 -3.885986 22 H s 93 -3.511069 4 C s
137 3.260241 6 C px 111 -3.091768 4 C dxx
170 -2.986222 7 C px 64 2.951724 3 C s
Vector 355 Occ=0.000000D+00 E= 1.976639D+00
MO Center= 2.6D-01, 1.2D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -6.596585 16 C s 197 -6.549319 8 C pz
166 6.352775 7 C px 40 -5.488237 2 C px
165 4.980547 7 C s 398 -4.874913 15 C px
429 3.860794 16 C pz 168 -3.476251 7 C pz
368 3.151281 14 C s 252 3.056282 10 C s
Vector 356 Occ=0.000000D+00 E= 1.984205D+00
MO Center= -1.6D+00, -8.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.592335 7 C s 194 -4.223426 8 C s
197 -3.388321 8 C pz 68 -3.245910 3 C s
40 -2.995437 2 C px 42 2.301576 2 C pz
136 -2.169894 6 C s 82 -2.055600 3 C dxx
213 2.009845 8 C dzz 199 -1.980342 8 C px
Vector 357 Occ=0.000000D+00 E= 1.985949D+00
MO Center= 1.2D+00, 5.2D-01, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.565212 8 C s 165 -3.553230 7 C s
166 3.208431 7 C px 426 -2.958459 16 C s
398 -2.495977 15 C px 39 -2.414865 2 C s
93 -2.211247 4 C s 195 -2.198682 8 C px
139 -2.183010 6 C pz 116 -2.140899 4 C dzz
Vector 358 Occ=0.000000D+00 E= 2.049632D+00
MO Center= 3.2D+00, 6.0D-01, -7.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 7.737484 15 C pz 255 7.159857 10 C pz
313 -5.416340 12 C pz 252 5.341262 10 C s
368 -5.259052 14 C s 342 -4.636861 13 C pz
339 4.435750 13 C s 369 4.393498 14 C px
282 -4.244170 11 C px 398 3.981398 15 C px
Vector 359 Occ=0.000000D+00 E= 2.057818D+00
MO Center= 4.4D-03, -1.7D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.641267 7 C px 165 -4.163499 7 C s
194 4.153079 8 C s 426 -4.163751 16 C s
368 3.583955 14 C s 195 -3.565228 8 C px
97 3.277136 4 C s 136 3.201365 6 C s
398 -3.087315 15 C px 168 2.931143 7 C pz
Vector 360 Occ=0.000000D+00 E= 2.066501D+00
MO Center= -2.0D+00, 1.1D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.825336 7 C s 252 -4.368216 10 C s
166 -4.259150 7 C px 194 -4.099036 8 C s
137 -3.853529 6 C px 281 3.322896 11 C s
136 -3.202480 6 C s 400 -3.123649 15 C pz
195 3.079860 8 C px 397 2.476325 15 C s
Vector 361 Occ=0.000000D+00 E= 2.096611D+00
MO Center= -4.2D-02, 2.4D-01, 9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -5.283608 12 C s 281 4.896642 11 C s
168 -3.753292 7 C pz 197 -3.707432 8 C pz
194 -3.517598 8 C s 339 3.497046 13 C s
68 -3.275704 3 C s 326 -2.720913 12 C dxz
397 2.514082 15 C s 355 -2.391672 13 C dxz
Vector 362 Occ=0.000000D+00 E= 2.096956D+00
MO Center= 2.0D+00, 6.3D-01, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 1.943791 14 C dyz 502 1.448610 18 O dyz
398 1.180976 15 C px 136 -1.148151 6 C s
195 -1.118505 8 C px 517 1.119657 19 O s
354 -1.080310 13 C dxy 314 -1.052433 12 C s
150 1.024930 6 C dxx 368 -0.953721 14 C s
Vector 363 Occ=0.000000D+00 E= 2.103474D+00
MO Center= 2.3D+00, 2.5D-01, -8.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.534986 12 C s 197 -5.758760 8 C pz
168 -4.882529 7 C pz 165 4.261284 7 C s
68 -3.790898 3 C s 339 -3.774840 13 C s
355 3.746428 13 C dxz 281 -3.726390 11 C s
326 3.609641 12 C dxz 297 3.528638 11 C dxz
Vector 364 Occ=0.000000D+00 E= 2.109750D+00
MO Center= 6.2D-01, 1.6D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.159646 11 C s 310 -10.006425 12 C s
339 8.376367 13 C s 252 -8.004603 10 C s
368 -6.840441 14 C s 398 6.827628 15 C px
426 6.360336 16 C s 253 -5.775983 10 C px
371 5.331128 14 C pz 168 -4.890742 7 C pz
Vector 365 Occ=0.000000D+00 E= 2.143052D+00
MO Center= -3.1D-01, -3.7D-02, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.484499 11 C s 398 7.953770 15 C px
252 -7.615504 10 C s 339 7.410376 13 C s
310 -6.866127 12 C s 368 -6.717974 14 C s
168 6.465857 7 C pz 194 6.462634 8 C s
371 5.699530 14 C pz 400 -4.442407 15 C pz
Vector 366 Occ=0.000000D+00 E= 2.159428D+00
MO Center= 2.9D-01, -8.2D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -4.944080 12 C s 166 4.741773 7 C px
397 4.731126 15 C s 281 4.576214 11 C s
314 -4.526103 12 C s 398 4.471252 15 C px
339 4.198679 13 C s 371 4.018565 14 C pz
253 -3.681816 10 C px 256 3.663571 10 C s
Vector 367 Occ=0.000000D+00 E= 2.169368D+00
MO Center= -4.1D-01, -6.6D-02, 2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.144394 7 C s 517 -5.035569 19 O s
624 4.176315 27 H s 197 -3.870612 8 C pz
393 3.348224 15 C s 416 3.363599 15 C dzz
440 -3.282692 16 C dxx 248 -3.126838 10 C s
271 -3.124924 10 C dzz 429 2.990160 16 C pz
Vector 368 Occ=0.000000D+00 E= 2.179447D+00
MO Center= -8.2D-01, -3.3D-01, -5.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.222754 3 C s 426 3.813154 16 C s
429 -3.740758 16 C pz 398 3.617706 15 C px
165 -3.497037 7 C s 397 -3.207522 15 C s
368 -2.735387 14 C s 40 2.658869 2 C px
136 -2.620430 6 C s 42 -2.585407 2 C pz
Vector 369 Occ=0.000000D+00 E= 2.220307D+00
MO Center= -1.3D+00, -8.4D-02, 8.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.721794 10 C s 281 -4.307233 11 C s
398 -3.665688 15 C px 368 3.621011 14 C s
68 -3.555575 3 C s 97 3.396994 4 C s
339 -3.266109 13 C s 42 3.163422 2 C pz
400 2.995885 15 C pz 184 2.800302 7 C dzz
Vector 370 Occ=0.000000D+00 E= 2.255258D+00
MO Center= -2.2D+00, 1.1D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.801820 6 C s 97 -5.868609 4 C s
166 5.796399 7 C px 139 -3.675354 6 C pz
397 3.552726 15 C s 165 -3.515952 7 C s
194 -2.738389 8 C s 314 -2.718909 12 C s
93 2.519199 4 C s 252 -2.489872 10 C s
Vector 371 Occ=0.000000D+00 E= 2.269041D+00
MO Center= -2.2D+00, -2.5D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.129103 4 C s 194 -5.032699 8 C s
165 4.769633 7 C s 136 -4.349326 6 C s
39 4.306275 2 C s 68 -3.096526 3 C s
139 2.621284 6 C pz 166 -2.373241 7 C px
542 -2.325579 20 O s 195 2.312524 8 C px
Vector 372 Occ=0.000000D+00 E= 2.279156D+00
MO Center= 1.2D+00, 2.3D-01, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 4.843331 24 H s 310 4.565172 12 C s
339 -4.374856 13 C s 281 -4.281316 11 C s
324 -4.233297 12 C dxx 306 -3.827069 12 C s
326 3.625308 12 C dxz 397 -3.546644 15 C s
197 -2.983836 8 C pz 300 2.991759 11 C dzz
Vector 373 Occ=0.000000D+00 E= 2.300742D+00
MO Center= -9.9D-01, -4.3D-01, -5.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 4.528701 16 C s 165 -4.000853 7 C s
573 -3.399265 22 H s 593 -3.121753 24 H s
139 2.994814 6 C pz 166 -2.974254 7 C px
324 2.949164 12 C dxx 306 2.887407 12 C s
300 -2.828723 11 C dzz 84 2.749943 3 C dxz
Vector 374 Occ=0.000000D+00 E= 2.308802D+00
MO Center= -1.2D+00, 2.7D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.470797 7 C s 368 3.942102 14 C s
542 -3.545596 20 O s 603 -3.230612 25 H s
314 -3.065511 12 C s 141 -2.951274 6 C px
593 2.708980 24 H s 310 2.548011 12 C s
339 -2.533058 13 C s 72 -2.509832 3 C s
Vector 375 Occ=0.000000D+00 E= 2.336981D+00
MO Center= 8.2D-01, 3.5D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.360636 10 C s 603 4.359908 25 H s
368 -3.580476 14 C s 542 -3.594294 20 O s
97 -3.528220 4 C s 136 3.476845 6 C s
300 3.432925 11 C dzz 583 -3.380855 23 H s
39 -3.339895 2 C s 355 -3.330001 13 C dxz
Vector 376 Occ=0.000000D+00 E= 2.355348D+00
MO Center= -5.9D-01, 2.3D-01, 9.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.958129 7 C pz 455 3.736552 17 O s
427 3.602499 16 C px 97 3.319092 4 C s
165 3.260560 7 C s 400 -3.172285 15 C pz
255 -3.104053 10 C pz 136 -3.068286 6 C s
426 -2.797219 16 C s 194 2.395992 8 C s
Vector 377 Occ=0.000000D+00 E= 2.380058D+00
MO Center= -1.4D+00, -1.2D-01, 2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.916381 7 C px 426 -4.331471 16 C s
195 -3.827733 8 C px 194 2.985310 8 C s
542 2.970228 20 O s 42 -2.909918 2 C pz
14 -2.838454 1 O s 97 2.754994 4 C s
199 -2.595251 8 C px 314 -2.549573 12 C s
Vector 378 Occ=0.000000D+00 E= 2.387030D+00
MO Center= 1.3D+00, 2.1D-01, 2.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 6.941980 24 H s 300 6.793638 11 C dzz
324 -6.571516 12 C dxx 306 -6.287794 12 C s
583 -6.179034 23 H s 277 5.758754 11 C s
326 5.020170 12 C dxz 310 4.678218 12 C s
335 3.741255 13 C s 603 -3.598250 25 H s
Vector 379 Occ=0.000000D+00 E= 2.395611D+00
MO Center= -8.7D-01, -2.6D-01, -4.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.094526 3 C s 10 -3.719109 1 O s
39 -3.703583 2 C s 97 -3.636324 4 C s
194 3.619140 8 C s 136 2.518374 6 C s
165 -2.468890 7 C s 197 2.213363 8 C pz
42 -2.193380 2 C pz 98 -2.084930 4 C px
Vector 380 Occ=0.000000D+00 E= 2.445184D+00
MO Center= -1.4D+00, -9.2D-01, -1.6D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.780020 1 O s 563 -6.236735 21 H s
39 -6.140743 2 C s 68 4.628711 3 C s
11 -4.103341 1 O px 314 -3.363845 12 C s
195 -2.733014 8 C px 256 2.674858 10 C s
181 -2.573904 7 C dxz 97 -2.427574 4 C s
Vector 381 Occ=0.000000D+00 E= 2.454034D+00
MO Center= 8.0D-01, 6.3D-02, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.405723 9 O s 613 3.515993 26 H s
603 3.220557 25 H s 563 3.019217 21 H s
593 -2.844428 24 H s 355 -2.803599 13 C dxz
440 -2.751732 16 C dxx 326 -2.673155 12 C dxz
310 -2.620887 12 C s 416 2.567268 15 C dzz
Vector 382 Occ=0.000000D+00 E= 2.485005D+00
MO Center= 8.2D-01, 7.7D-02, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.099090 9 O s 300 8.706452 11 C dzz
583 -8.458734 23 H s 484 8.270161 18 O s
593 7.894223 24 H s 310 7.170784 12 C s
326 7.178385 12 C dxz 324 -6.629871 12 C dxx
603 -6.423366 25 H s 281 -5.742810 11 C s
Vector 383 Occ=0.000000D+00 E= 2.492847D+00
MO Center= -5.5D-01, 1.3D-01, 9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 7.855822 19 O s 97 -5.639592 4 C s
165 5.456244 7 C s 484 -4.036729 18 O s
426 -3.957688 16 C s 613 3.873248 26 H s
429 3.606579 16 C pz 139 -3.496326 6 C pz
583 3.498789 23 H s 593 -3.510210 24 H s
Vector 384 Occ=0.000000D+00 E= 2.510630D+00
MO Center= 6.7D-01, 3.7D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 10.926739 18 O s 387 -5.155326 14 C dzz
487 -3.954487 18 O pz 97 3.689812 4 C s
371 -3.630412 14 C pz 603 -3.483288 25 H s
343 -3.373194 13 C s 168 -3.343662 7 C pz
285 3.177672 11 C s 68 -3.015063 3 C s
Vector 385 Occ=0.000000D+00 E= 2.534955D+00
MO Center= -2.3D+00, 3.2D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.761453 8 C s 10 -7.091229 1 O s
68 6.804363 3 C s 97 -6.308162 4 C s
633 -5.146143 28 H s 513 5.011656 19 O s
42 -4.383727 2 C pz 484 4.076074 18 O s
166 -3.879810 7 C px 137 -3.477253 6 C px
Vector 386 Occ=0.000000D+00 E= 2.573406D+00
MO Center= -1.8D+00, -1.3D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.021496 1 O s 513 -5.530252 19 O s
139 4.528794 6 C pz 633 -4.287009 28 H s
252 -4.179862 10 C s 542 4.134385 20 O s
194 -3.424047 8 C s 58 -2.886664 2 C dzz
165 2.832387 7 C s 136 2.555033 6 C s
Vector 387 Occ=0.000000D+00 E= 2.595279D+00
MO Center= -7.3D-01, -3.7D-02, 7.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.860948 10 C s 281 -4.353231 11 C s
166 -4.259639 7 C px 194 4.089993 8 C s
314 3.945527 12 C s 10 -3.678316 1 O s
268 -3.668035 10 C dxz 136 -3.558262 6 C s
310 3.453264 12 C s 141 3.359030 6 C px
Vector 388 Occ=0.000000D+00 E= 2.598479D+00
MO Center= 1.0D+00, 1.1D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 11.209668 9 O s 368 7.286365 14 C s
281 -6.542677 11 C s 484 -6.546994 18 O s
253 5.144729 10 C px 10 -4.919377 1 O s
355 4.859189 13 C dxz 326 4.774628 12 C dxz
398 -4.755317 15 C px 310 4.472405 12 C s
Vector 389 Occ=0.000000D+00 E= 2.614946D+00
MO Center= -1.2D+00, -3.4D-01, 5.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 9.035655 19 O s 39 6.725054 2 C s
68 -5.985393 3 C s 223 -4.486663 9 O s
623 -4.256647 27 H s 84 4.017743 3 C dxz
314 3.830076 12 C s 10 3.615548 1 O s
573 -3.604562 22 H s 42 3.559590 2 C pz
Vector 390 Occ=0.000000D+00 E= 2.658381D+00
MO Center= 1.2D+00, 1.3D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.245744 9 O s 339 8.115034 13 C s
355 -5.923295 13 C dxz 310 -5.828434 12 C s
603 5.590678 25 H s 252 -4.885438 10 C s
326 -4.635032 12 C dxz 387 4.276355 14 C dzz
194 -4.158589 8 C s 484 -3.882915 18 O s
Vector 391 Occ=0.000000D+00 E= 2.671954D+00
MO Center= 1.4D+00, 5.3D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 7.053574 16 C s 398 5.647235 15 C px
484 -5.109724 18 O s 371 4.219712 14 C pz
223 -3.983880 9 O s 384 -3.665640 14 C dxz
339 3.315255 13 C s 623 3.173295 27 H s
400 -3.140228 15 C pz 513 -3.113064 19 O s
Vector 392 Occ=0.000000D+00 E= 2.705364D+00
MO Center= -5.2D-01, -2.5D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.146642 7 C s 455 -6.190071 17 O s
181 5.639853 7 C dxz 195 4.550853 8 C px
445 4.262730 16 C dzz 10 3.909268 1 O s
339 -3.883112 13 C s 252 3.772081 10 C s
413 -3.762346 15 C dxz 310 3.723086 12 C s
Vector 393 Occ=0.000000D+00 E= 2.732456D+00
MO Center= -4.0D-01, 2.8D-02, 8.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 10.266111 17 O s 252 7.216304 10 C s
194 6.321963 8 C s 429 -6.124193 16 C pz
397 -6.016276 15 C s 426 -5.805045 16 C s
400 4.896245 15 C pz 281 -4.602904 11 C s
458 -4.398512 17 O pz 168 3.897418 7 C pz
Vector 394 Occ=0.000000D+00 E= 2.749151D+00
MO Center= 2.9D+00, 5.2D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -1.811052 16 C s 194 1.774320 8 C s
252 1.261697 10 C s 199 1.214839 8 C px
403 1.186936 15 C py 168 1.148361 7 C pz
455 1.139540 17 O s 400 1.127370 15 C pz
484 1.002438 18 O s 170 -0.939088 7 C px
Vector 395 Occ=0.000000D+00 E= 2.818528D+00
MO Center= -3.3D-01, -2.6D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.151386 16 C dxz 39 4.126824 2 C s
136 -3.127703 6 C s 268 -3.046454 10 C dxz
484 -3.048927 18 O s 223 2.934489 9 O s
152 -2.523147 6 C dxz 97 2.357932 4 C s
281 -2.184621 11 C s 413 -2.153111 15 C dxz
Vector 396 Occ=0.000000D+00 E= 2.844497D+00
MO Center= 6.9D-03, -1.9D-01, -3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.378947 9 O s 513 -4.238883 19 O s
97 3.151283 4 C s 314 3.160429 12 C s
210 3.074143 8 C dxz 195 -3.012517 8 C px
400 -2.982949 15 C pz 208 -2.953466 8 C dxx
427 2.866758 16 C px 181 2.718986 7 C dxz
Vector 397 Occ=0.000000D+00 E= 2.848181D+00
MO Center= -8.3D-01, 5.9D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.222632 6 C s 166 5.129944 7 C px
194 3.609139 8 C s 513 -3.622957 19 O s
68 3.469538 3 C s 72 -3.430867 3 C s
201 3.285794 8 C pz 455 -3.221078 17 O s
165 -3.082887 7 C s 314 -2.957543 12 C s
Vector 398 Occ=0.000000D+00 E= 2.879320D+00
MO Center= -1.9D+00, 2.3D-01, 4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.149591 8 C s 97 -3.490517 4 C s
517 -3.282815 19 O s 223 3.223908 9 O s
624 3.185078 27 H s 623 -3.000356 27 H s
68 2.949951 3 C s 103 -2.936514 4 C py
368 2.916398 14 C s 137 -2.868278 6 C px
Vector 399 Occ=0.000000D+00 E= 2.888424D+00
MO Center= 1.2D+00, 2.7D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.786790 2 C s 368 4.266823 14 C s
281 -3.967713 11 C s 593 3.841438 24 H s
397 -3.498654 15 C s 194 -3.365303 8 C s
310 3.369327 12 C s 195 3.130292 8 C px
10 3.078660 1 O s 252 3.039162 10 C s
Vector 400 Occ=0.000000D+00 E= 2.907098D+00
MO Center= -6.4D-01, -5.9D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.445212 2 C s 136 -6.057606 6 C s
166 -5.341256 7 C px 197 5.018358 8 C pz
168 4.457866 7 C pz 40 3.292250 2 C px
137 -3.178491 6 C px 513 3.025237 19 O s
429 -2.955152 16 C pz 455 2.734779 17 O s
Vector 401 Occ=0.000000D+00 E= 2.923144D+00
MO Center= 2.9D+00, 5.3D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.450135 14 C s 398 -1.747092 15 C px
314 1.511780 12 C s 426 -1.504962 16 C s
168 1.210855 7 C pz 308 -1.124683 12 C py
223 0.996639 9 O s 400 -0.933731 15 C pz
253 0.926253 10 C px 199 0.877611 8 C px
Vector 402 Occ=0.000000D+00 E= 2.924938D+00
MO Center= 2.3D+00, 5.0D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.997925 14 C s 398 -2.856312 15 C px
194 2.783071 8 C s 314 2.581251 12 C s
442 2.184469 16 C dxz 426 -2.011698 16 C s
400 -1.920538 15 C pz 152 -1.900299 6 C dxz
72 1.772056 3 C s 256 -1.678245 10 C s
Vector 403 Occ=0.000000D+00 E= 2.930224D+00
MO Center= 2.2D+00, 6.0D-01, 6.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.902364 14 C s 194 3.613779 8 C s
168 2.919552 7 C pz 314 2.832954 12 C s
400 -2.498362 15 C pz 398 -2.468050 15 C px
255 -2.241995 10 C pz 72 2.209486 3 C s
426 -2.036249 16 C s 256 -1.928270 10 C s
Vector 404 Occ=0.000000D+00 E= 2.940213D+00
MO Center= -1.4D+00, -3.4D-01, -5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.284774 6 C s 166 3.746553 7 C px
139 -3.317764 6 C pz 194 -2.926425 8 C s
573 -2.828875 22 H s 68 -2.665993 3 C s
513 2.518023 19 O s 426 -2.421178 16 C s
42 2.220667 2 C pz 137 2.152583 6 C px
Vector 405 Occ=0.000000D+00 E= 2.988808D+00
MO Center= 5.8D-01, -3.7D-02, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.942840 8 C s 39 -3.938499 2 C s
223 3.889947 9 O s 455 3.484034 17 O s
429 -3.438824 16 C pz 165 -3.178285 7 C s
397 -2.922622 15 C s 68 2.611168 3 C s
256 -2.607118 10 C s 97 -2.466909 4 C s
Vector 406 Occ=0.000000D+00 E= 3.008572D+00
MO Center= 1.0D+00, 3.9D-02, -3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -4.738010 8 C s 39 4.314366 2 C s
455 -4.306154 17 O s 223 -4.270539 9 O s
165 4.101889 7 C s 210 -3.526642 8 C dxz
429 3.406011 16 C pz 413 3.248915 15 C dxz
268 3.099783 10 C dxz 195 3.034062 8 C px
Vector 407 Occ=0.000000D+00 E= 3.010802D+00
MO Center= 3.3D+00, 5.3D-01, -6.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 11.021057 15 C s 368 -4.847721 14 C s
223 -4.529537 9 O s 593 4.006122 24 H s
255 -3.871549 10 C pz 252 -3.773341 10 C s
426 -3.193837 16 C s 371 3.092012 14 C pz
253 -3.076060 10 C px 603 2.443143 25 H s
Vector 408 Occ=0.000000D+00 E= 3.046353D+00
MO Center= -1.5D+00, -3.8D-03, 1.5D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
624 6.150695 27 H s 368 3.929526 14 C s
398 -3.919908 15 C px 426 -3.763909 16 C s
460 3.172033 17 O px 513 -2.400108 19 O s
431 -2.272750 16 C px 484 2.223027 18 O s
427 -2.109167 16 C px 170 2.045766 7 C px
Vector 409 Occ=0.000000D+00 E= 3.050762D+00
MO Center= 1.0D+00, 2.0D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.194546 9 O s 97 1.628806 4 C s
171 -1.477008 7 C py 194 1.393866 8 C s
624 -1.368840 27 H s 39 -1.220462 2 C s
210 1.211833 8 C dxz 195 -1.203545 8 C px
413 -1.197908 15 C dxz 314 1.108336 12 C s
Vector 410 Occ=0.000000D+00 E= 3.104314D+00
MO Center= -2.6D+00, -7.4D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.439738 3 C s 39 6.389113 2 C s
194 -3.836278 8 C s 136 3.599246 6 C s
573 -3.335546 22 H s 64 3.203185 3 C s
139 -3.148794 6 C pz 118 2.643464 5 H s
69 -2.607086 3 C px 97 -2.552703 4 C s
Vector 411 Occ=0.000000D+00 E= 3.118911D+00
MO Center= -4.6D-01, -2.1D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.327101 12 C s 339 3.375218 13 C s
368 -3.313214 14 C s 68 2.911033 3 C s
72 2.717829 3 C s 603 2.657450 25 H s
256 -2.628205 10 C s 583 -2.581679 23 H s
141 2.538933 6 C px 284 -2.448074 11 C pz
Vector 412 Occ=0.000000D+00 E= 3.129845D+00
MO Center= 9.4D-01, -6.7D-02, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.500281 10 C s 97 4.013180 4 C s
368 -4.022968 14 C s 583 -3.797098 23 H s
603 3.686462 25 H s 284 -3.661518 11 C pz
339 3.401280 13 C s 281 -3.325061 11 C s
340 -2.923217 13 C px 68 -2.648786 3 C s
Vector 413 Occ=0.000000D+00 E= 3.135658D+00
MO Center= 7.9D-01, 2.1D-02, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.518388 4 C s 194 -2.611493 8 C s
252 -2.616661 10 C s 281 2.422085 11 C s
284 2.294230 11 C pz 165 2.262638 7 C s
583 2.084061 23 H s 397 2.027376 15 C s
223 -1.996793 9 O s 368 1.913304 14 C s
Vector 414 Occ=0.000000D+00 E= 3.169813D+00
MO Center= -1.5D-01, -7.2D-02, 1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.128281 4 C s 199 -1.960725 8 C px
256 1.740364 10 C s 194 -1.728195 8 C s
101 -1.518197 4 C s 137 1.328595 6 C px
431 1.291963 16 C px 257 -1.197166 10 C px
170 -1.187801 7 C px 104 1.167166 4 C pz
Vector 415 Occ=0.000000D+00 E= 3.189822D+00
MO Center= 1.6D+00, 2.1D-01, -2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.782026 9 O s 39 -6.314835 2 C s
194 5.931043 8 C s 195 -3.714882 8 C px
97 -3.580907 4 C s 136 3.429574 6 C s
368 3.320932 14 C s 42 -2.814628 2 C pz
68 2.625505 3 C s 166 2.616196 7 C px
Vector 416 Occ=0.000000D+00 E= 3.217894D+00
MO Center= -1.4D-01, -1.9D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.177048 7 C pz 281 2.051202 11 C s
253 -1.874734 10 C px 427 1.812240 16 C px
573 -1.720474 22 H s 398 1.685966 15 C px
513 1.672010 19 O s 194 1.649022 8 C s
40 1.634718 2 C px 252 -1.488206 10 C s
Vector 417 Occ=0.000000D+00 E= 3.222468D+00
MO Center= 4.8D-01, -9.2D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.496675 9 O s 97 -3.714058 4 C s
136 3.190906 6 C s 281 -2.815495 11 C s
68 2.740625 3 C s 252 2.728329 10 C s
166 2.609346 7 C px 426 -2.451018 16 C s
398 -2.093215 15 C px 253 1.999609 10 C px
Vector 418 Occ=0.000000D+00 E= 3.241351D+00
MO Center= 1.7D-01, -1.1D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.169628 4 C s 136 -4.825647 6 C s
68 -4.238315 3 C s 194 -4.045908 8 C s
39 3.949764 2 C s 118 -3.376689 5 H s
42 2.495124 2 C pz 166 -2.378074 7 C px
139 1.964797 6 C pz 100 1.912005 4 C pz
Vector 419 Occ=0.000000D+00 E= 3.244895D+00
MO Center= 1.1D-01, -1.1D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.824724 4 C s 136 -3.674220 6 C s
68 -3.603086 3 C s 118 -3.341600 5 H s
194 -3.238686 8 C s 39 2.860395 2 C s
223 2.534108 9 O s 513 -2.464314 19 O s
42 2.104929 2 C pz 426 2.103727 16 C s
Vector 420 Occ=0.000000D+00 E= 3.252206D+00
MO Center= 3.9D-01, -1.9D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.928445 2 C s 136 -2.862976 6 C s
194 -2.239260 8 C s 97 2.212377 4 C s
165 1.821057 7 C s 68 -1.552309 3 C s
42 1.114576 2 C pz 53 -1.103092 2 C dxx
118 -1.097228 5 H s 69 -1.077961 3 C px
Vector 421 Occ=0.000000D+00 E= 3.260264D+00
MO Center= 6.5D-02, -4.2D-02, -4.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.192735 9 O s 136 3.300827 6 C s
97 -3.167175 4 C s 166 2.512007 7 C px
168 -2.299434 7 C pz 137 1.788818 6 C px
281 -1.689071 11 C s 141 -1.622845 6 C px
104 -1.565104 4 C pz 170 1.500070 7 C px
Vector 422 Occ=0.000000D+00 E= 3.298948D+00
MO Center= 2.4D+00, 5.1D-01, 2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 6.626103 18 O s 252 5.912376 10 C s
339 -5.106688 13 C s 281 -4.813405 11 C s
398 -3.724181 15 C px 400 3.665593 15 C pz
368 3.611231 14 C s 223 3.526670 9 O s
426 -3.526309 16 C s 310 2.987689 12 C s
Vector 423 Occ=0.000000D+00 E= 3.322054D+00
MO Center= -2.8D-01, -3.4D-01, -5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.931759 1 O s 39 3.384975 2 C s
68 -3.034899 3 C s 513 2.969919 19 O s
397 2.253955 15 C s 413 1.881014 15 C dxz
268 1.860460 10 C dxz 42 1.769951 2 C pz
181 1.764271 7 C dxz 224 -1.684379 9 O px
Vector 424 Occ=0.000000D+00 E= 3.357063D+00
MO Center= -5.7D-02, 1.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.619399 9 O s 455 -4.145402 17 O s
484 -3.257359 18 O s 542 2.877839 20 O s
68 -2.578870 3 C s 339 2.480139 13 C s
97 2.336992 4 C s 546 -2.309655 20 O s
368 2.019341 14 C s 253 1.976718 10 C px
Vector 425 Occ=0.000000D+00 E= 3.362064D+00
MO Center= 2.0D-01, -1.4D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 9.024758 16 C s 252 6.541200 10 C s
194 6.052986 8 C s 10 -4.716628 1 O s
166 -4.576773 7 C px 398 4.416760 15 C px
429 -4.437493 16 C pz 455 4.046409 17 O s
223 -3.696830 9 O s 227 -2.780742 9 O s
Vector 426 Occ=0.000000D+00 E= 3.371411D+00
MO Center= 1.4D-01, 1.6D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.874945 8 C s 199 3.513674 8 C px
223 -3.093413 9 O s 256 -2.908399 10 C s
252 -2.695491 10 C s 101 2.681744 4 C s
310 -2.615518 12 C s 542 2.563370 20 O s
546 -2.470449 20 O s 281 2.405299 11 C s
Vector 427 Occ=0.000000D+00 E= 3.392708D+00
MO Center= 6.3D-01, 1.5D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.121329 11 C s 397 4.354005 15 C s
252 -4.203059 10 C s 513 -3.617680 19 O s
455 -3.450679 17 O s 339 3.135682 13 C s
426 -3.113859 16 C s 400 -3.029201 15 C pz
253 -2.631197 10 C px 223 -2.592211 9 O s
Vector 428 Occ=0.000000D+00 E= 3.398723D+00
MO Center= -7.9D-01, -4.0D-01, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.369528 1 O s 513 -5.909152 19 O s
165 4.533342 7 C s 97 4.289543 4 C s
168 -4.274378 7 C pz 252 3.903721 10 C s
197 -3.625805 8 C pz 68 -3.552542 3 C s
194 -2.898284 8 C s 139 2.805528 6 C pz
Vector 429 Occ=0.000000D+00 E= 3.407336D+00
MO Center= 1.6D+00, 2.2D-01, -2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 2.987515 18 O s 10 2.838081 1 O s
368 2.612002 14 C s 339 -2.201275 13 C s
68 -1.787942 3 C s 136 1.602375 6 C s
371 -1.513854 14 C pz 97 -1.411382 4 C s
314 1.349290 12 C s 426 1.306572 16 C s
Vector 430 Occ=0.000000D+00 E= 3.410787D+00
MO Center= 2.8D-01, -4.9D-02, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.607645 7 C pz 10 2.592417 1 O s
141 2.365849 6 C px 368 2.305344 14 C s
104 2.247871 4 C pz 197 2.196167 8 C pz
165 -2.028777 7 C s 199 -1.946216 8 C px
136 1.930779 6 C s 139 -1.837618 6 C pz
Vector 431 Occ=0.000000D+00 E= 3.425837D+00
MO Center= 1.2D+00, 2.6D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 6.563796 18 O s 194 -4.807190 8 C s
368 4.115052 14 C s 223 -3.351038 9 O s
310 3.329725 12 C s 426 3.260671 16 C s
455 -3.215417 17 O s 168 -2.875356 7 C pz
488 -2.816796 18 O s 402 2.476352 15 C px
Vector 432 Occ=0.000000D+00 E= 3.432967D+00
MO Center= 5.4D-01, 8.6D-02, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 5.470091 17 O s 484 -5.007656 18 O s
10 4.224641 1 O s 199 -3.598868 8 C px
194 -3.405107 8 C s 368 -3.377827 14 C s
314 -3.320553 12 C s 398 3.049239 15 C px
256 2.936506 10 C s 513 2.945499 19 O s
Vector 433 Occ=0.000000D+00 E= 3.449322D+00
MO Center= 1.2D+00, 2.0D-02, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.400813 12 C s 397 -5.341338 15 C s
194 -4.013923 8 C s 484 3.696043 18 O s
223 -3.331792 9 O s 255 3.138663 10 C pz
314 -3.007876 12 C s 400 3.013934 15 C pz
168 -2.982746 7 C pz 197 -2.702774 8 C pz
Vector 434 Occ=0.000000D+00 E= 3.457986D+00
MO Center= 1.4D+00, 1.5D-01, -3.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.532181 4 C s 455 3.005110 17 O s
199 -2.601397 8 C px 136 -2.134362 6 C s
314 -2.100457 12 C s 256 1.927675 10 C s
397 -1.915324 15 C s 542 -1.880172 20 O s
10 1.699434 1 O s 429 -1.544783 16 C pz
Vector 435 Occ=0.000000D+00 E= 3.458992D+00
MO Center= 3.0D-01, -2.6D-02, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.958287 7 C s 397 4.936834 15 C s
97 -4.343974 4 C s 484 -3.920610 18 O s
197 -3.343597 8 C pz 223 -2.731317 9 O s
310 -2.739794 12 C s 136 2.465663 6 C s
168 -2.467671 7 C pz 371 2.382334 14 C pz
Vector 436 Occ=0.000000D+00 E= 3.474679D+00
MO Center= 1.7D+00, 2.9D-01, -1.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 3.360956 12 C px 343 -3.198070 13 C s
256 3.046121 10 C s 223 2.867963 9 O s
484 -2.784915 18 O s 285 2.707648 11 C s
314 -2.560302 12 C s 281 -2.495228 11 C s
165 2.208991 7 C s 286 2.132830 11 C px
Vector 437 Occ=0.000000D+00 E= 3.480847D+00
MO Center= -5.6D-02, -1.7D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.626486 4 C s 10 4.523171 1 O s
194 -3.818689 8 C s 136 -3.013760 6 C s
71 -2.966751 3 C pz 68 -2.802675 3 C s
455 2.757626 17 O s 39 2.395214 2 C s
199 -2.381680 8 C px 42 2.343211 2 C pz
Vector 438 Occ=0.000000D+00 E= 3.490123D+00
MO Center= 1.0D+00, 1.4D-01, -3.4D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 6.079080 15 C s 223 -5.003601 9 O s
455 -4.441007 17 O s 255 -3.085312 10 C pz
165 2.822181 7 C s 194 -2.660818 8 C s
168 -2.574085 7 C pz 136 -2.264464 6 C s
195 2.223696 8 C px 513 -2.164145 19 O s
Vector 439 Occ=0.000000D+00 E= 3.506731D+00
MO Center= 5.8D-01, -4.6D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.680211 15 C s 223 -4.346318 9 O s
310 -4.344755 12 C s 368 3.269385 14 C s
255 -2.513719 10 C pz 284 2.060329 11 C pz
426 -1.924064 16 C s 97 1.831197 4 C s
583 1.699016 23 H s 288 1.479075 11 C pz
Vector 440 Occ=0.000000D+00 E= 3.518189D+00
MO Center= -3.5D-01, -2.8D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.789149 8 C s 310 3.317437 12 C s
165 2.722249 7 C s 397 -2.724922 15 C s
368 2.594332 14 C s 40 -2.312223 2 C px
542 2.292731 20 O s 339 -2.086590 13 C s
97 -1.959004 4 C s 181 -1.935849 7 C dxz
Vector 441 Occ=0.000000D+00 E= 3.530543D+00
MO Center= 2.8D+00, 4.8D-01, -4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.523775 10 C s 284 -3.443529 11 C pz
97 3.346876 4 C s 368 -2.992179 14 C s
583 -2.812850 23 H s 340 -2.727609 13 C px
344 -2.549492 13 C px 371 2.558441 14 C pz
603 2.463810 25 H s 604 2.176173 25 H s
Vector 442 Occ=0.000000D+00 E= 3.536794D+00
MO Center= -2.2D-01, -1.6D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.286346 2 C s 223 -5.223248 9 O s
194 -4.988410 8 C s 252 -4.207101 10 C s
165 4.086471 7 C s 195 4.022647 8 C px
42 3.745445 2 C pz 455 -3.679138 17 O s
542 3.686019 20 O s 10 3.326184 1 O s
Vector 443 Occ=0.000000D+00 E= 3.541350D+00
MO Center= -2.2D-01, 1.4D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.519988 4 C s 426 6.319168 16 C s
136 -5.725393 6 C s 339 4.785272 13 C s
252 -4.588660 10 C s 166 -4.446375 7 C px
542 -4.264296 20 O s 368 -4.079270 14 C s
68 -3.933058 3 C s 398 3.711857 15 C px
Vector 444 Occ=0.000000D+00 E= 3.554742D+00
MO Center= 2.1D-01, -2.8D-01, -8.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.061892 9 O s 252 5.768333 10 C s
310 4.818531 12 C s 97 -4.543657 4 C s
339 -4.531736 13 C s 68 4.297171 3 C s
281 -4.142178 11 C s 368 3.831612 14 C s
10 -3.772150 1 O s 39 -3.142711 2 C s
Vector 445 Occ=0.000000D+00 E= 3.562502D+00
MO Center= -2.7D-01, -2.9D-02, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.623014 2 C s 455 3.340417 17 O s
223 -3.104642 9 O s 166 -2.892145 7 C px
429 -2.673472 16 C pz 368 -2.556891 14 C s
10 2.458531 1 O s 310 -2.369469 12 C s
546 -2.260415 20 O s 513 -2.196808 19 O s
Vector 446 Occ=0.000000D+00 E= 3.575966D+00
MO Center= 1.4D+00, 2.5D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 5.935382 13 C s 455 5.399451 17 O s
194 4.186925 8 C s 343 -3.691891 13 C s
429 -3.509113 16 C pz 166 -3.233875 7 C px
252 -3.132672 10 C s 513 -3.008417 19 O s
257 2.986789 10 C px 285 2.774590 11 C s
Vector 447 Occ=0.000000D+00 E= 3.578402D+00
MO Center= 6.9D-02, -1.1D-01, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.267577 13 C s 455 3.144813 17 O s
368 -3.092686 14 C s 252 -2.359157 10 C s
429 -2.346236 16 C pz 68 2.126885 3 C s
118 -2.064166 5 H s 398 2.042245 15 C px
40 2.026468 2 C px 542 1.881981 20 O s
Vector 448 Occ=0.000000D+00 E= 3.580125D+00
MO Center= -1.2D-02, -6.4D-03, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.586896 16 C s 166 -5.891551 7 C px
455 5.670960 17 O s 398 5.420449 15 C px
429 -5.429046 16 C pz 368 -4.876299 14 C s
68 4.727533 3 C s 371 4.068287 14 C pz
484 -3.482704 18 O s 542 3.466491 20 O s
Vector 449 Occ=0.000000D+00 E= 3.584376D+00
MO Center= -6.5D-01, -4.0D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -4.607620 13 C s 310 4.563157 12 C s
68 3.396628 3 C s 368 3.213719 14 C s
455 -3.204292 17 O s 194 -2.919927 8 C s
72 -2.857707 3 C s 426 2.807060 16 C s
141 -2.697741 6 C px 314 -2.652780 12 C s
Vector 450 Occ=0.000000D+00 E= 3.615998D+00
MO Center= 2.0D-01, 4.9D-02, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.675881 4 C s 136 -3.685152 6 C s
252 -3.629829 10 C s 400 -3.135103 15 C pz
281 2.586705 11 C s 223 -2.522337 9 O s
68 -2.390100 3 C s 255 -2.357129 10 C pz
397 2.317767 15 C s 310 -2.140159 12 C s
Vector 451 Occ=0.000000D+00 E= 3.620461D+00
MO Center= 4.6D-01, 3.8D-02, 4.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.296103 10 C s 400 5.589864 15 C pz
426 -4.298466 16 C s 223 3.814704 9 O s
398 -3.524743 15 C px 371 -3.200186 14 C pz
255 2.978487 10 C pz 165 2.607459 7 C s
397 -2.263846 15 C s 68 -2.181609 3 C s
Vector 452 Occ=0.000000D+00 E= 3.628935D+00
MO Center= -6.9D-01, -3.1D-01, -2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -2.733599 15 C s 68 2.707593 3 C s
339 -2.318646 13 C s 97 -2.288258 4 C s
513 -1.865470 19 O s 542 -1.873889 20 O s
310 1.831060 12 C s 39 -1.766892 2 C s
255 1.634358 10 C pz 42 -1.602913 2 C pz
Vector 453 Occ=0.000000D+00 E= 3.638078D+00
MO Center= -6.4D-01, -1.7D-01, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.043674 11 C s 397 3.885519 15 C s
542 3.346467 20 O s 310 -2.930056 12 C s
252 -2.828551 10 C s 400 -2.536381 15 C pz
398 2.493296 15 C px 253 -2.310287 10 C px
371 2.193089 14 C pz 339 2.119649 13 C s
Vector 454 Occ=0.000000D+00 E= 3.653801D+00
MO Center= -6.1D-03, -1.9D-01, -4.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.047344 10 C s 281 -6.342344 11 C s
165 -5.106866 7 C s 397 -4.876796 15 C s
194 4.745897 8 C s 310 4.700813 12 C s
400 3.643506 15 C pz 429 -3.331189 16 C pz
339 -3.252537 13 C s 168 2.764375 7 C pz
Vector 455 Occ=0.000000D+00 E= 3.667236D+00
MO Center= 1.0D+00, 5.2D-02, -3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.309083 12 C s 281 3.076264 11 C s
429 -2.675309 16 C pz 223 -2.618075 9 O s
252 2.470889 10 C s 513 -2.470664 19 O s
368 -2.436602 14 C s 398 2.422924 15 C px
455 2.355520 17 O s 253 -2.170982 10 C px
Vector 456 Occ=0.000000D+00 E= 3.677361D+00
MO Center= 9.4D-01, 9.4D-02, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 9.922124 12 C s 281 -8.430373 11 C s
339 -7.432464 13 C s 252 6.815603 10 C s
311 -5.004125 12 C px 284 -4.237534 11 C pz
397 -4.171455 15 C s 368 4.110535 14 C s
136 3.799280 6 C s 194 -3.561104 8 C s
Vector 457 Occ=0.000000D+00 E= 3.685010D+00
MO Center= 1.1D+00, 1.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.719143 12 C s 339 -3.141101 13 C s
194 -3.014396 8 C s 281 -2.573011 11 C s
426 2.450012 16 C s 368 2.423800 14 C s
168 -2.375842 7 C pz 39 2.244824 2 C s
314 2.125829 12 C s 397 -1.965808 15 C s
Vector 458 Occ=0.000000D+00 E= 3.689504D+00
MO Center= 2.3D+00, 3.8D-01, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 7.682003 12 C s 339 -5.889284 13 C s
281 -5.743074 11 C s 368 4.843051 14 C s
194 -4.638791 8 C s 311 -3.245660 12 C px
165 3.191890 7 C s 314 3.159983 12 C s
168 -3.046778 7 C pz 284 -2.940165 11 C pz
Vector 459 Occ=0.000000D+00 E= 3.705341D+00
MO Center= 1.7D-01, -4.6D-02, -2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.621704 10 C s 368 -5.171037 14 C s
168 -5.025643 7 C pz 400 4.869402 15 C pz
513 -4.157879 19 O s 426 4.102726 16 C s
429 -3.196566 16 C pz 398 3.144315 15 C px
427 -3.105576 16 C px 139 2.947476 6 C pz
Vector 460 Occ=0.000000D+00 E= 3.710897D+00
MO Center= -9.5D-01, -3.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.512063 4 C s 165 3.303694 7 C s
68 -3.190916 3 C s 139 2.910159 6 C pz
194 -2.804353 8 C s 136 -2.752852 6 C s
98 2.362925 4 C px 168 -2.225475 7 C pz
39 2.068074 2 C s 368 -1.808771 14 C s
Vector 461 Occ=0.000000D+00 E= 3.719696D+00
MO Center= 8.2D-01, 5.7D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -6.628108 16 C s 397 6.205204 15 C s
429 5.456746 16 C pz 165 5.428959 7 C s
252 -4.944023 10 C s 398 -4.810788 15 C px
339 4.538636 13 C s 310 -4.198378 12 C s
455 -4.080769 17 O s 166 2.867075 7 C px
Vector 462 Occ=0.000000D+00 E= 3.736660D+00
MO Center= 1.8D-01, -8.2D-02, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.311388 10 C s 194 5.482629 8 C s
166 5.205093 7 C px 136 4.487120 6 C s
368 -4.240304 14 C s 165 -3.503882 7 C s
97 -3.370686 4 C s 426 -3.357947 16 C s
513 3.121573 19 O s 139 -3.004100 6 C pz
Vector 463 Occ=0.000000D+00 E= 3.740864D+00
MO Center= 8.8D-01, 7.6D-02, -1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.864886 7 C s 455 -2.481880 17 O s
429 2.145740 16 C pz 97 2.056718 4 C s
168 -1.872899 7 C pz 194 -1.744471 8 C s
398 -1.670553 15 C px 397 1.623396 15 C s
426 -1.544451 16 C s 197 -1.492046 8 C pz
Vector 464 Occ=0.000000D+00 E= 3.743061D+00
MO Center= -2.0D-01, -1.5D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.159389 8 C s 310 4.965868 12 C s
136 -4.630756 6 C s 281 -4.109460 11 C s
397 -4.020328 15 C s 368 3.925591 14 C s
168 3.604544 7 C pz 339 -3.419828 13 C s
252 3.313708 10 C s 427 3.036206 16 C px
Vector 465 Occ=0.000000D+00 E= 3.755949D+00
MO Center= 1.4D-01, 3.2D-02, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.289322 7 C s 136 -3.577612 6 C s
368 3.259324 14 C s 137 -3.215306 6 C px
39 -2.913523 2 C s 398 -2.918167 15 C px
166 -2.405297 7 C px 513 -2.006954 19 O s
69 1.929756 3 C px 426 -1.928602 16 C s
Vector 466 Occ=0.000000D+00 E= 3.764491D+00
MO Center= -4.3D-01, -2.6D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.922202 7 C s 168 -5.369662 7 C pz
197 -5.266017 8 C pz 194 -4.053021 8 C s
223 -3.876623 9 O s 195 3.657734 8 C px
314 3.127227 12 C s 136 -3.097683 6 C s
310 -2.965658 12 C s 139 2.871494 6 C pz
Vector 467 Occ=0.000000D+00 E= 3.787732D+00
MO Center= -1.5D-01, -2.0D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -6.168278 15 C px 39 5.896142 2 C s
368 5.636796 14 C s 426 -5.282513 16 C s
429 4.619992 16 C pz 455 -4.641738 17 O s
397 4.071203 15 C s 371 -3.712526 14 C pz
255 -3.548040 10 C pz 68 -3.460035 3 C s
Vector 468 Occ=0.000000D+00 E= 3.794156D+00
MO Center= 6.2D-01, 5.3D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.304211 7 C s 39 6.994720 2 C s
194 -6.281374 8 C s 281 5.480335 11 C s
68 -5.244168 3 C s 195 5.107695 8 C px
223 -4.871248 9 O s 168 -4.274683 7 C pz
42 4.112706 2 C pz 252 -4.129075 10 C s
Vector 469 Occ=0.000000D+00 E= 3.807926D+00
MO Center= -1.5D+00, -6.2D-01, -6.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.461366 11 C s 310 -4.870711 12 C s
368 -4.808336 14 C s 397 4.342780 15 C s
339 4.046928 13 C s 39 -3.873216 2 C s
194 -3.677885 8 C s 68 3.430741 3 C s
398 3.407859 15 C px 253 -3.223508 10 C px
Vector 470 Occ=0.000000D+00 E= 3.813429D+00
MO Center= -8.0D-01, -4.1D-01, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.718041 2 C s 166 -3.525677 7 C px
195 3.278402 8 C px 197 3.250743 8 C pz
252 -3.051709 10 C s 339 2.940743 13 C s
397 2.879058 15 C s 168 2.844507 7 C pz
136 -2.424603 6 C s 310 -2.251822 12 C s
Vector 471 Occ=0.000000D+00 E= 3.829683D+00
MO Center= 3.3D-01, -1.3D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.812168 8 C s 39 -5.676816 2 C s
397 -5.361633 15 C s 368 5.033594 14 C s
168 4.050037 7 C pz 97 -3.737518 4 C s
223 3.735019 9 O s 136 -3.646163 6 C s
426 -3.062511 16 C s 195 -2.922125 8 C px
Vector 472 Occ=0.000000D+00 E= 3.847224D+00
MO Center= 7.1D-03, 6.3D-02, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.599211 7 C s 368 3.044601 14 C s
118 -2.361627 5 H s 426 -2.261488 16 C s
97 -2.097894 4 C s 252 1.807780 10 C s
339 -1.677283 13 C s 371 -1.674984 14 C pz
546 1.677553 20 O s 199 -1.662588 8 C px
Vector 473 Occ=0.000000D+00 E= 3.849773D+00
MO Center= -4.6D-03, -5.4D-02, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 4.749266 15 C s 426 -3.438129 16 C s
398 -2.921537 15 C px 223 2.670052 9 O s
339 2.545293 13 C s 252 -2.445069 10 C s
429 2.310269 16 C pz 455 -2.286963 17 O s
368 -2.140545 14 C s 340 -1.934244 13 C px
Vector 474 Occ=0.000000D+00 E= 3.857132D+00
MO Center= 7.0D-01, 1.9D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.897259 11 C s 194 -4.083376 8 C s
310 -3.408116 12 C s 165 3.380071 7 C s
314 -3.057852 12 C s 256 2.958904 10 C s
72 -2.474352 3 C s 223 2.484312 9 O s
339 2.436072 13 C s 255 2.315405 10 C pz
Vector 475 Occ=0.000000D+00 E= 3.869020D+00
MO Center= -5.5D-01, -4.3D-02, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.110185 11 C s 368 -2.875319 14 C s
398 2.859549 15 C px 426 2.378864 16 C s
253 -2.121518 10 C px 310 -2.057046 12 C s
194 -2.017670 8 C s 255 1.940398 10 C pz
195 -1.780110 8 C px 268 -1.733673 10 C dxz
Vector 476 Occ=0.000000D+00 E= 3.874804D+00
MO Center= 1.8D-01, -5.0D-02, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.103366 8 C s 39 4.640662 2 C s
136 -3.654293 6 C s 397 3.567694 15 C s
165 2.869331 7 C s 139 2.622572 6 C pz
42 2.528994 2 C pz 195 2.386951 8 C px
255 -2.183276 10 C pz 97 2.071884 4 C s
Vector 477 Occ=0.000000D+00 E= 3.888915D+00
MO Center= 1.9D-01, 1.2D-01, 4.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 16.138789 16 C s 398 11.599992 15 C px
166 -10.342777 7 C px 429 -9.971693 16 C pz
136 -8.857747 6 C s 455 7.110536 17 O s
368 -7.024364 14 C s 223 -5.352746 9 O s
371 5.091822 14 C pz 397 -5.018629 15 C s
Vector 478 Occ=0.000000D+00 E= 3.896651D+00
MO Center= -6.4D-01, -2.5D-01, 6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.922470 2 C s 68 -1.920373 3 C s
42 1.853597 2 C pz 314 -1.757766 12 C s
10 1.681821 1 O s 69 -1.682827 3 C px
194 -1.558513 8 C s 426 -1.545789 16 C s
513 1.449415 19 O s 256 1.428958 10 C s
Vector 479 Occ=0.000000D+00 E= 3.912299D+00
MO Center= 4.1D-01, 8.9D-02, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 10.237633 15 C s 252 -7.616830 10 C s
426 -5.484994 16 C s 281 5.430374 11 C s
165 4.865912 7 C s 310 -4.778719 12 C s
339 4.753351 13 C s 368 -4.631726 14 C s
340 -3.384807 13 C px 513 -3.281993 19 O s
Vector 480 Occ=0.000000D+00 E= 3.916758D+00
MO Center= -4.0D-01, -1.1D-01, -3.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 7.206117 16 C s 398 6.050001 15 C px
368 -5.648826 14 C s 165 -4.006615 7 C s
310 -3.736269 12 C s 429 -3.717403 16 C pz
371 3.693313 14 C pz 281 3.632100 11 C s
339 3.000959 13 C s 455 2.730736 17 O s
Vector 481 Occ=0.000000D+00 E= 3.928105D+00
MO Center= 1.2D+00, 1.5D-01, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.380607 8 C s 593 3.778124 24 H s
223 3.702577 9 O s 165 -3.680644 7 C s
281 -3.529910 11 C s 583 -3.389938 23 H s
324 -3.280127 12 C dxx 300 3.044785 11 C dzz
603 -2.890826 25 H s 339 -2.811693 13 C s
Vector 482 Occ=0.000000D+00 E= 3.941208D+00
MO Center= 1.9D-01, -1.0D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.240511 11 C s 166 5.803414 7 C px
252 -4.496901 10 C s 339 4.482011 13 C s
368 -4.264111 14 C s 310 -4.200893 12 C s
397 4.172174 15 C s 136 3.722961 6 C s
314 -3.727555 12 C s 253 -3.261114 10 C px
Vector 483 Occ=0.000000D+00 E= 3.952892D+00
MO Center= 1.5D+00, 3.9D-01, 6.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -3.825994 7 C px 195 3.715584 8 C px
39 3.609130 2 C s 136 -3.076359 6 C s
168 -2.805716 7 C pz 194 -2.807007 8 C s
427 -2.640915 16 C px 252 2.561966 10 C s
426 2.154228 16 C s 400 1.892600 15 C pz
Vector 484 Occ=0.000000D+00 E= 3.971251D+00
MO Center= -4.8D-02, -3.3D-01, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 6.811385 15 C s 426 6.561270 16 C s
368 -6.207292 14 C s 339 6.135652 13 C s
166 -6.049492 7 C px 310 -4.674185 12 C s
326 4.100242 12 C dxz 227 -3.819707 9 O s
136 -3.713541 6 C s 281 3.651601 11 C s
Vector 485 Occ=0.000000D+00 E= 3.980437D+00
MO Center= -1.1D+00, -1.7D-01, 4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.536330 15 C s 339 3.896537 13 C s
368 -3.858148 14 C s 281 3.623293 11 C s
136 2.832792 6 C s 310 -2.783209 12 C s
166 2.735777 7 C px 252 -2.298986 10 C s
326 2.301006 12 C dxz 195 -2.229514 8 C px
Vector 486 Occ=0.000000D+00 E= 3.992083D+00
MO Center= -8.3D-01, -5.1D-01, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.839465 7 C px 397 4.842675 15 C s
39 4.077121 2 C s 68 -3.810269 3 C s
227 -3.323070 9 O s 136 2.989138 6 C s
199 2.932266 8 C px 255 -2.812025 10 C pz
400 -2.782699 15 C pz 326 2.602191 12 C dxz
Vector 487 Occ=0.000000D+00 E= 4.003892D+00
MO Center= -1.4D+00, -4.3D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 10.751508 14 C s 281 -9.721285 11 C s
339 -9.023648 13 C s 310 7.857621 12 C s
397 -7.892517 15 C s 398 -5.360387 15 C px
253 5.138585 10 C px 194 4.665961 8 C s
252 4.404364 10 C s 314 4.271913 12 C s
Vector 488 Occ=0.000000D+00 E= 4.021562D+00
MO Center= -7.2D-01, 1.2D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.454583 8 C s 166 6.020846 7 C px
426 -4.996478 16 C s 39 -4.528471 2 C s
427 4.241272 16 C px 168 4.015716 7 C pz
195 -3.706308 8 C px 136 3.476041 6 C s
368 3.462953 14 C s 339 -3.202501 13 C s
Vector 489 Occ=0.000000D+00 E= 4.046184D+00
MO Center= -2.2D+00, 2.4D-02, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.483304 6 C s 252 4.789565 10 C s
368 4.740832 14 C s 426 -4.272208 16 C s
165 -3.782948 7 C s 398 -3.686555 15 C px
281 -3.133374 11 C s 339 -2.916075 13 C s
397 -2.806825 15 C s 223 2.706898 9 O s
Vector 490 Occ=0.000000D+00 E= 4.051156D+00
MO Center= 2.8D+00, 4.5D-01, -6.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 12.335979 10 C s 397 -11.496472 15 C s
368 8.553921 14 C s 281 -6.903967 11 C s
339 -6.633108 13 C s 310 5.720562 12 C s
398 -4.924422 15 C px 400 4.298100 15 C pz
371 -4.174644 14 C pz 255 3.894851 10 C pz
Vector 491 Occ=0.000000D+00 E= 4.053198D+00
MO Center= 1.7D+00, 4.4D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.036392 10 C s 397 -12.505793 15 C s
368 9.135128 14 C s 281 -7.712076 11 C s
339 -7.156321 13 C s 310 6.435817 12 C s
398 -5.369629 15 C px 194 -4.595752 8 C s
400 4.590144 15 C pz 371 -4.535319 14 C pz
Vector 492 Occ=0.000000D+00 E= 4.074911D+00
MO Center= -1.4D+00, 1.9D-02, 6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 4.663452 16 C s 252 3.035521 10 C s
197 -2.626546 8 C pz 227 -2.551126 9 O s
397 -2.456381 15 C s 165 -2.418874 7 C s
223 -2.305037 9 O s 136 2.052510 6 C s
168 -2.056385 7 C pz 194 1.965728 8 C s
Vector 493 Occ=0.000000D+00 E= 4.091108D+00
MO Center= 3.9D+00, 7.4D-01, -3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 2.474720 16 C s 223 -0.971043 9 O s
397 -0.948246 15 C s 197 -0.893563 8 C pz
168 -0.860188 7 C pz 165 -0.817928 7 C s
607 -0.803644 25 H py 227 -0.791227 9 O s
252 0.793561 10 C s 610 0.744713 25 H py
Vector 494 Occ=0.000000D+00 E= 4.097863D+00
MO Center= -6.9D-01, -1.7D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 6.588746 16 C s 223 -4.331799 9 O s
400 -3.685053 15 C pz 255 -3.624329 10 C pz
165 -3.369967 7 C s 194 3.217184 8 C s
398 3.197547 15 C px 137 3.085920 6 C px
152 -3.085793 6 C dxz 368 -2.961133 14 C s
Vector 495 Occ=0.000000D+00 E= 4.104338D+00
MO Center= -8.6D-01, -2.5D-01, -9.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.942217 14 C s 281 -6.794929 11 C s
252 6.565753 10 C s 310 6.564291 12 C s
426 -6.210904 16 C s 397 -5.871030 15 C s
398 -5.880249 15 C px 194 -5.831859 8 C s
339 -5.855239 13 C s 165 4.182506 7 C s
Vector 496 Occ=0.000000D+00 E= 4.119943D+00
MO Center= 3.0D+00, 6.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -3.838320 16 C s 165 3.741748 7 C s
400 -3.511990 15 C pz 429 3.275378 16 C pz
252 -3.075288 10 C s 199 2.722046 8 C px
398 -2.618987 15 C px 255 -2.565804 10 C pz
397 2.481157 15 C s 346 2.447569 13 C pz
Vector 497 Occ=0.000000D+00 E= 4.123315D+00
MO Center= 3.3D+00, 4.1D-01, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 2.920222 16 C s 398 2.290335 15 C px
368 -2.199468 14 C s 429 -2.177904 16 C pz
165 -1.706773 7 C s 281 1.530153 11 C s
166 -1.505335 7 C px 484 -1.418267 18 O s
400 1.342246 15 C pz 253 -1.275413 10 C px
Vector 498 Occ=0.000000D+00 E= 4.130376D+00
MO Center= -5.6D-01, -1.6D-01, -2.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.984126 8 C s 252 5.005978 10 C s
281 -4.042545 11 C s 166 -4.011508 7 C px
368 3.866485 14 C s 310 3.778170 12 C s
227 -3.478558 9 O s 397 -3.362805 15 C s
223 -3.335280 9 O s 339 -3.217076 13 C s
Vector 499 Occ=0.000000D+00 E= 4.149543D+00
MO Center= -1.2D+00, -2.5D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.127864 7 C s 397 4.122826 15 C s
136 -4.066801 6 C s 400 -3.697158 15 C pz
194 -3.658555 8 C s 255 -3.564159 10 C pz
252 -3.221284 10 C s 427 2.747207 16 C px
97 2.677028 4 C s 426 -2.511315 16 C s
Vector 500 Occ=0.000000D+00 E= 4.163090D+00
MO Center= 1.9D-01, -1.7D-02, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.686188 12 C s 397 -3.936244 15 C s
339 -3.122986 13 C s 593 3.137602 24 H s
306 -2.899954 12 C s 252 2.702664 10 C s
197 -2.686680 8 C pz 223 -2.698278 9 O s
168 -2.557874 7 C pz 368 2.474026 14 C s
Vector 501 Occ=0.000000D+00 E= 4.189338D+00
MO Center= -1.1D+00, -1.4D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.514869 12 C s 252 5.255219 10 C s
368 4.667743 14 C s 339 -4.550366 13 C s
397 -4.228296 15 C s 281 -3.823162 11 C s
97 -2.618256 4 C s 335 2.616634 13 C s
593 2.614177 24 H s 306 -2.599846 12 C s
Vector 502 Occ=0.000000D+00 E= 4.194419D+00
MO Center= 1.1D+00, 1.2D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 3.133157 16 C s 184 -2.643372 7 C dzz
166 -2.628754 7 C px 593 2.626233 24 H s
306 -2.168155 12 C s 190 2.114450 8 C s
324 -2.082097 12 C dxx 339 2.078013 13 C s
197 2.032724 8 C pz 152 1.894467 6 C dxz
Vector 503 Occ=0.000000D+00 E= 4.197734D+00
MO Center= -1.2D+00, -6.9D-01, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.783492 7 C s 397 6.559107 15 C s
197 -3.828499 8 C pz 223 -3.765334 9 O s
168 -2.988750 7 C pz 400 -2.867130 15 C pz
368 -2.650026 14 C s 194 -2.504129 8 C s
255 -2.408587 10 C pz 426 -2.411649 16 C s
Vector 504 Occ=0.000000D+00 E= 4.216767D+00
MO Center= -1.4D+00, -4.6D-01, -4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.181229 2 C s 368 -5.967015 14 C s
165 -4.648726 7 C s 97 4.431284 4 C s
194 -3.959575 8 C s 197 3.900141 8 C pz
398 3.823102 15 C px 40 3.717225 2 C px
310 -3.214275 12 C s 213 3.062050 8 C dzz
Vector 505 Occ=0.000000D+00 E= 4.217693D+00
MO Center= 2.3D-01, -1.6D-01, -4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 9.995968 15 C s 165 5.012730 7 C s
281 3.715464 11 C s 314 -3.722992 12 C s
252 -3.684986 10 C s 256 3.472495 10 C s
168 -3.402245 7 C pz 583 3.251671 23 H s
368 -3.200662 14 C s 300 -3.093115 11 C dzz
Vector 506 Occ=0.000000D+00 E= 4.260069D+00
MO Center= 2.0D+00, 3.7D-01, -3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.254163 11 C s 310 -4.048063 12 C s
583 3.764890 23 H s 355 3.586522 13 C dxz
277 -3.439288 11 C s 199 3.403556 8 C px
603 -3.197040 25 H s 300 -3.082521 11 C dzz
343 -2.479737 13 C s 295 -2.316931 11 C dxx
Vector 507 Occ=0.000000D+00 E= 4.271152D+00
MO Center= 1.2D+00, 5.9D-02, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 10.343371 12 C s 281 -8.211495 11 C s
339 -8.147279 13 C s 397 -8.083258 15 C s
252 6.501303 10 C s 368 5.153229 14 C s
603 -4.166219 25 H s 335 4.083066 13 C s
353 3.805429 13 C dxx 306 -3.582152 12 C s
Vector 508 Occ=0.000000D+00 E= 4.273802D+00
MO Center= -5.6D-03, -1.8D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.751980 8 C s 165 -4.154886 7 C s
195 -4.083709 8 C px 223 3.997544 9 O s
39 -3.863446 2 C s 136 3.752234 6 C s
166 2.989167 7 C px 426 -2.992076 16 C s
339 -2.910108 13 C s 168 2.527637 7 C pz
Vector 509 Occ=0.000000D+00 E= 4.300384D+00
MO Center= -2.4D-02, -1.1D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.562839 13 C s 165 6.355780 7 C s
310 -6.143649 12 C s 368 -5.153206 14 C s
179 -3.430536 7 C dxx 161 -3.292728 7 C s
281 3.290727 11 C s 68 -3.055032 3 C s
197 -2.905338 8 C pz 573 -2.806060 22 H s
Vector 510 Occ=0.000000D+00 E= 4.316595D+00
MO Center= -1.8D+00, -3.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.357350 7 C s 136 -7.581107 6 C s
39 7.227239 2 C s 310 5.420954 12 C s
339 -5.437204 13 C s 281 -5.036024 11 C s
194 -4.760734 8 C s 426 -3.901103 16 C s
68 -3.842741 3 C s 368 3.156985 14 C s
Vector 511 Occ=0.000000D+00 E= 4.331230D+00
MO Center= -2.0D+00, -4.5D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -4.375428 8 C s 136 4.238934 6 C s
310 3.434805 12 C s 39 2.783923 2 C s
281 -2.742008 11 C s 397 2.333749 15 C s
339 -2.134324 13 C s 427 -2.039606 16 C px
168 -2.016826 7 C pz 277 1.813586 11 C s
Vector 512 Occ=0.000000D+00 E= 4.342594D+00
MO Center= -2.4D-01, 6.9D-02, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.844174 6 C s 97 -4.246840 4 C s
181 -3.208043 7 C dxz 411 2.987026 15 C dxx
166 2.948892 7 C px 397 2.955296 15 C s
371 2.862485 14 C pz 168 -2.807362 7 C pz
210 -2.706118 8 C dxz 165 -2.662845 7 C s
Vector 513 Occ=0.000000D+00 E= 4.363649D+00
MO Center= 6.2D-01, 1.7D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.141136 7 C s 194 -5.756691 8 C s
368 5.239077 14 C s 39 3.213010 2 C s
339 -2.916736 13 C s 300 2.667236 11 C dzz
583 -2.676037 23 H s 326 2.534458 12 C dxz
268 -2.465935 10 C dxz 199 -2.387315 8 C px
Vector 514 Occ=0.000000D+00 E= 4.384415D+00
MO Center= -5.3D-01, -7.0D-01, -1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.253487 8 C s 165 -3.407866 7 C s
39 -3.164535 2 C s 310 2.783964 12 C s
168 2.685359 7 C pz 139 -2.559588 6 C pz
68 2.464090 3 C s 10 -2.260554 1 O s
42 -2.142228 2 C pz 513 2.104981 19 O s
Vector 515 Occ=0.000000D+00 E= 4.393359D+00
MO Center= 3.1D-01, -3.5D-02, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.820493 4 C s 339 4.400100 13 C s
136 -4.037632 6 C s 314 -3.236201 12 C s
71 -2.749581 3 C pz 313 -2.625013 12 C pz
199 -2.554703 8 C px 371 2.472691 14 C pz
197 2.421382 8 C pz 256 2.302858 10 C s
Vector 516 Occ=0.000000D+00 E= 4.401480D+00
MO Center= -3.2D-01, 3.9D-03, -8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.124891 2 C s 68 -6.762614 3 C s
252 4.580391 10 C s 310 3.174292 12 C s
440 -3.017016 16 C dxx 136 -2.996855 6 C s
368 -2.914524 14 C s 184 2.800226 7 C dzz
194 -2.668126 8 C s 342 2.626478 13 C pz
Vector 517 Occ=0.000000D+00 E= 4.410285D+00
MO Center= -1.4D+00, 2.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.522476 12 C s 72 3.346651 3 C s
97 3.153510 4 C s 256 -2.713797 10 C s
71 -2.525892 3 C pz 68 -2.444112 3 C s
194 -2.340801 8 C s 339 -2.265949 13 C s
199 2.193137 8 C px 42 2.138449 2 C pz
Vector 518 Occ=0.000000D+00 E= 4.425740D+00
MO Center= -1.7D-01, -7.8D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.145030 8 C s 39 -7.328835 2 C s
68 4.607176 3 C s 136 -4.607875 6 C s
252 4.247776 10 C s 165 3.584954 7 C s
281 -3.393824 11 C s 310 3.329019 12 C s
137 -3.148433 6 C px 168 2.879177 7 C pz
Vector 519 Occ=0.000000D+00 E= 4.430173D+00
MO Center= 4.1D-02, -4.0D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.398027 8 C s 197 5.006703 8 C pz
282 4.716561 11 C px 168 4.633308 7 C pz
255 -4.627286 10 C pz 40 4.260051 2 C px
253 3.742730 10 C px 400 -3.456180 15 C pz
281 -3.268160 11 C s 313 3.199678 12 C pz
Vector 520 Occ=0.000000D+00 E= 4.436957D+00
MO Center= 3.2D-01, 9.2D-02, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.341037 2 C s 368 5.537072 14 C s
194 -5.473695 8 C s 68 -4.515387 3 C s
252 -4.399732 10 C s 413 4.009218 15 C dxz
165 3.466304 7 C s 282 -2.829928 11 C px
342 -2.820027 13 C pz 513 -2.762711 19 O s
Vector 521 Occ=0.000000D+00 E= 4.447083D+00
MO Center= 8.4D-02, 4.3D-02, -8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 5.617941 16 C s 252 -5.329599 10 C s
97 5.055176 4 C s 194 -4.801159 8 C s
314 4.079662 12 C s 397 -4.004739 15 C s
255 3.155636 10 C pz 139 2.982438 6 C pz
593 2.926121 24 H s 281 2.908345 11 C s
Vector 522 Occ=0.000000D+00 E= 4.460830D+00
MO Center= 7.7D-01, 2.7D-01, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.672932 10 C s 281 -5.502112 11 C s
97 -5.120407 4 C s 136 4.668268 6 C s
343 -4.154390 13 C s 369 3.987642 14 C px
400 3.787791 15 C pz 68 3.482806 3 C s
165 -3.337816 7 C s 346 3.265671 13 C pz
Vector 523 Occ=0.000000D+00 E= 4.471178D+00
MO Center= -2.5D-01, 3.1D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.969617 4 C s 369 5.458936 14 C px
400 4.455538 15 C pz 397 4.380735 15 C s
426 -3.697289 16 C s 223 -3.632577 9 O s
137 3.570771 6 C px 68 -3.104390 3 C s
281 -3.062714 11 C s 252 2.927245 10 C s
Vector 524 Occ=0.000000D+00 E= 4.485200D+00
MO Center= -6.2D-01, -2.0D-02, 8.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.653800 6 C s 166 5.596697 7 C px
137 5.172903 6 C px 400 -3.710041 15 C pz
165 -3.507257 7 C s 252 -3.275612 10 C s
624 -3.124258 27 H s 429 3.036238 16 C pz
517 3.034109 19 O s 168 -2.863732 7 C pz
Vector 525 Occ=0.000000D+00 E= 4.502681D+00
MO Center= -1.5D-01, -1.5D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.029779 7 C s 398 -4.024929 15 C px
368 3.814079 14 C s 314 3.627056 12 C s
194 -3.156695 8 C s 181 3.088390 7 C dxz
255 -3.000301 10 C pz 253 2.915107 10 C px
195 2.754166 8 C px 252 2.706213 10 C s
Vector 526 Occ=0.000000D+00 E= 4.521303D+00
MO Center= 7.8D-02, 2.2D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 5.737149 7 C dxz 210 4.217484 8 C dxz
343 -3.983771 13 C s 400 3.956470 15 C pz
440 -3.954040 16 C dxx 285 3.742606 11 C s
422 -3.728394 16 C s 223 3.669234 9 O s
256 3.641429 10 C s 314 -3.609409 12 C s
Vector 527 Occ=0.000000D+00 E= 4.538810D+00
MO Center= -1.3D-01, -1.2D-02, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 7.067903 15 C pz 255 6.508990 10 C pz
369 5.710161 14 C px 282 -4.752224 11 C px
223 4.454353 9 O s 342 -3.555906 13 C pz
313 -3.523482 12 C pz 39 -3.305291 2 C s
339 -2.962235 13 C s 252 2.885216 10 C s
Vector 528 Occ=0.000000D+00 E= 4.560818D+00
MO Center= -7.7D-01, -1.3D-01, 4.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.721092 4 C s 194 -6.281971 8 C s
39 5.815305 2 C s 68 -5.572432 3 C s
397 4.936639 15 C s 255 -4.586837 10 C pz
165 4.246747 7 C s 400 -4.214090 15 C pz
181 4.035395 7 C dxz 152 3.827949 6 C dxz
Vector 529 Occ=0.000000D+00 E= 4.584688D+00
MO Center= -2.9D-01, -2.0D-01, 1.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.771933 8 C s 426 -5.643213 16 C s
252 4.947966 10 C s 400 4.309099 15 C pz
97 -3.644064 4 C s 190 -3.034656 8 C s
593 2.980403 24 H s 397 -2.585459 15 C s
300 2.565501 11 C dzz 184 2.547717 7 C dzz
Vector 530 Occ=0.000000D+00 E= 4.703808D+00
MO Center= 1.4D+00, 1.1D-01, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 4.640180 24 H s 326 3.846697 12 C dxz
136 -3.503995 6 C s 368 3.395397 14 C s
181 3.346672 7 C dxz 53 -3.055583 2 C dxx
213 2.983945 8 C dzz 324 -2.864894 12 C dxx
165 -2.653621 7 C s 39 2.637652 2 C s
Vector 531 Occ=0.000000D+00 E= 4.725922D+00
MO Center= 6.7D-01, -2.2D-02, -2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 7.882563 15 C s 252 -5.863327 10 C s
413 -5.864507 15 C dxz 310 -5.122937 12 C s
382 4.651105 14 C dxx 339 4.348567 13 C s
268 -4.236887 10 C dxz 400 -4.069142 15 C pz
281 4.006097 11 C s 368 -3.900311 14 C s
Vector 532 Occ=0.000000D+00 E= 4.787666D+00
MO Center= 6.8D-01, -5.6D-02, -4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 6.908415 15 C dxz 268 6.431914 10 C dxz
281 -6.122182 11 C s 368 5.774188 14 C s
382 -5.682348 14 C dxx 277 5.136005 11 C s
295 5.127948 11 C dxx 306 -4.796450 12 C s
335 4.734628 13 C s 364 -4.584408 14 C s
Vector 533 Occ=0.000000D+00 E= 4.827589D+00
MO Center= -7.1D-01, -3.3D-01, -3.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.076250 11 C s 339 3.887666 13 C s
368 -3.119804 14 C s 165 -2.901998 7 C s
136 -2.612809 6 C s 252 -2.424133 10 C s
277 -2.379736 11 C s 398 2.295880 15 C px
295 -2.249476 11 C dxx 335 -2.208035 13 C s
Vector 534 Occ=0.000000D+00 E= 4.851914D+00
MO Center= 3.7D-01, -8.2D-02, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -3.378472 9 O s 165 3.249346 7 C s
181 -2.867747 7 C dxz 210 -2.787008 8 C dxz
268 2.356127 10 C dxz 97 -2.080915 4 C s
339 -1.965493 13 C s 213 -1.940214 8 C dzz
194 1.784750 8 C s 190 -1.742491 8 C s
Vector 535 Occ=0.000000D+00 E= 4.899443D+00
MO Center= 2.6D+00, 4.8D-01, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.520585 10 C s 339 -4.517749 13 C s
583 -4.023074 23 H s 355 -3.089697 13 C dxz
300 2.999788 11 C dzz 603 2.956258 25 H s
248 -2.552258 10 C s 368 -2.481848 14 C s
400 2.260274 15 C pz 271 -1.953989 10 C dzz
Vector 536 Occ=0.000000D+00 E= 4.995859D+00
MO Center= 8.4D-01, -3.5D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.673009 10 C s 426 2.335271 16 C s
248 -2.096792 10 C s 314 1.881857 12 C s
364 -1.877360 14 C s 593 1.853549 24 H s
194 -1.682039 8 C s 310 1.666967 12 C s
68 -1.618692 3 C s 413 1.588838 15 C dxz
Vector 537 Occ=0.000000D+00 E= 5.111234D+00
MO Center= -1.6D+00, -7.2D-01, -6.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.178271 8 C s 133 1.749570 6 C px
152 -1.436240 6 C dxz 39 1.421738 2 C s
35 -1.375571 2 C s 75 -1.293136 3 C pz
252 1.182546 10 C s 574 -1.186906 22 H s
162 1.127591 7 C px 227 -1.096329 9 O s
Vector 538 Occ=0.000000D+00 E= 5.146587D+00
MO Center= 2.6D+00, 9.6D-01, 2.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 1.441682 18 O py 374 -1.251058 14 C py
478 -1.149211 18 O py 165 1.125349 7 C s
486 -1.048128 18 O py 403 0.976572 15 C py
168 -0.941325 7 C pz 194 -0.920643 8 C s
197 -0.881345 8 C pz 68 -0.675326 3 C s
Vector 539 Occ=0.000000D+00 E= 5.169866D+00
MO Center= 5.9D-01, -3.0D-01, -1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.506902 7 C pz 197 2.240764 8 C pz
165 -2.224322 7 C s 194 1.848072 8 C s
221 1.390987 9 O py 68 1.293010 3 C s
40 1.230407 2 C px 225 -1.235097 9 O py
314 -1.116901 12 C s 217 -1.090186 9 O py
Vector 540 Occ=0.000000D+00 E= 5.206574D+00
MO Center= -9.4D-01, -7.1D-01, -9.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.817755 8 C s 136 1.693644 6 C s
314 1.574855 12 C s 45 1.276462 2 C py
255 1.281772 10 C pz 256 -1.246276 10 C s
259 1.186169 10 C pz 39 -1.163639 2 C s
195 -1.148593 8 C px 310 -1.032333 12 C s
Vector 541 Occ=0.000000D+00 E= 5.211669D+00
MO Center= 2.4D+00, 2.9D-01, -6.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 1.766345 15 C pz 255 1.687490 10 C pz
335 -1.564839 13 C s 280 1.514641 11 C pz
271 1.354605 10 C dzz 68 1.344775 3 C s
396 1.286716 15 C pz 309 1.279319 12 C pz
288 -1.234231 11 C pz 326 -1.201662 12 C dxz
Vector 542 Occ=0.000000D+00 E= 5.213349D+00
MO Center= -1.7D+00, -2.5D-01, 6.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.972641 6 C s 39 -1.732785 2 C s
194 1.665779 8 C s 97 -1.546461 4 C s
68 1.478950 3 C s 511 1.034248 19 O py
45 1.011111 2 C py 171 0.946446 7 C py
142 -0.887090 6 C py 197 -0.857087 8 C pz
Vector 543 Occ=0.000000D+00 E= 5.232103D+00
MO Center= -3.3D-01, 3.8D-01, 2.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.852443 4 C s 453 1.393100 17 O py
194 -1.375445 8 C s 68 -1.339513 3 C s
39 1.168885 2 C s 432 -1.174563 16 C py
449 -1.106084 17 O py 457 -0.982680 17 O py
314 0.967263 12 C s 142 0.793622 6 C py
Vector 544 Occ=0.000000D+00 E= 5.236404D+00
MO Center= 2.2D-01, -5.2D-02, 5.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 2.583907 15 C dxz 97 2.104469 4 C s
431 1.990670 16 C px 394 1.907485 15 C px
402 -1.860227 15 C px 170 -1.794582 7 C px
423 1.723533 16 C px 281 -1.572931 11 C s
365 1.566454 14 C px 397 -1.559770 15 C s
Vector 545 Occ=0.000000D+00 E= 5.299943D+00
MO Center= 3.3D+00, 4.4D-01, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.257878 11 C dzz 326 4.110769 12 C dxz
324 -3.960935 12 C dxx 593 3.956272 24 H s
355 3.277101 13 C dxz 583 -3.251114 23 H s
306 -3.149416 12 C s 603 -2.598012 25 H s
277 2.545366 11 C s 353 2.056798 13 C dxx
Vector 546 Occ=0.000000D+00 E= 5.310925D+00
MO Center= -1.8D+00, -2.0D-01, 8.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 3.456118 7 C dxz 97 -2.850213 4 C s
133 1.582312 6 C px 84 -1.555636 3 C dxz
162 1.542400 7 C px 423 1.543322 16 C px
281 -1.516325 11 C s 326 -1.494973 12 C dxz
252 1.487316 10 C s 368 1.461471 14 C s
Vector 547 Occ=0.000000D+00 E= 5.327150D+00
MO Center= -3.7D+00, 3.0D-01, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.901264 7 C s 102 1.803246 4 C px
181 -1.681732 7 C dxz 84 1.613874 3 C dxz
73 -1.525681 3 C px 314 -1.530231 12 C s
97 -1.522223 4 C s 256 1.452186 10 C s
98 -1.444069 4 C px 194 1.437836 8 C s
Vector 548 Occ=0.000000D+00 E= 5.353385D+00
MO Center= -1.2D+00, -6.9D-01, -8.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.990240 2 C dxz 36 2.672488 2 C px
40 2.273060 2 C px 210 -2.196187 8 C dxz
193 2.145508 8 C pz 65 2.029131 3 C px
164 1.763665 7 C pz 314 1.749259 12 C s
152 1.691151 6 C dxz 166 -1.663067 7 C px
Vector 549 Occ=0.000000D+00 E= 5.412503D+00
MO Center= 2.2D+00, 3.4D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 4.376753 15 C dxz 268 3.377102 10 C dxz
384 -2.980166 14 C dxz 365 2.842362 14 C px
278 -2.497969 11 C px 297 -2.410949 11 C dxz
194 -2.031160 8 C s 309 -1.994370 12 C pz
338 -1.962957 13 C pz 368 1.790943 14 C s
Vector 550 Occ=0.000000D+00 E= 5.612550D+00
MO Center= -3.9D+00, 5.8D-01, -2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.844963 4 C s 141 -2.390024 6 C px
426 -2.312581 16 C s 104 -2.019045 4 C pz
166 1.801598 7 C px 429 1.702841 16 C pz
542 -1.580594 20 O s 68 -1.436122 3 C s
397 1.387675 15 C s 93 -1.330935 4 C s
Vector 551 Occ=0.000000D+00 E= 5.691313D+00
MO Center= 1.8D-01, 3.5D-01, 1.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 6.130085 16 C px 168 4.949410 7 C pz
442 -3.885996 16 C dxz 400 -3.193250 15 C pz
166 2.957340 7 C px 398 2.841991 15 C px
170 2.401812 7 C px 397 -2.391596 15 C s
416 2.360241 15 C dzz 197 2.284167 8 C pz
Vector 552 Occ=0.000000D+00 E= 5.802431D+00
MO Center= -2.9D-01, -5.6D-01, -1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 3.825776 16 C s 166 -2.943150 7 C px
398 2.788118 15 C px 400 2.539535 15 C pz
281 2.435329 11 C s 253 -2.255970 10 C px
194 2.196898 8 C s 429 -2.150684 16 C pz
368 -2.085063 14 C s 369 2.011573 14 C px
Vector 553 Occ=0.000000D+00 E= 5.906046D+00
MO Center= 1.4D+00, 3.4D-01, 9.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 4.651872 15 C s 194 -3.554325 8 C s
398 3.304424 15 C px 426 3.078298 16 C s
371 2.880072 14 C pz 168 -2.589499 7 C pz
368 -2.482721 14 C s 195 2.177892 8 C px
42 2.139824 2 C pz 39 2.112764 2 C s
Vector 554 Occ=0.000000D+00 E= 5.925703D+00
MO Center= -1.3D-01, -2.8D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.126322 8 C s 39 -3.420798 2 C s
195 -3.396357 8 C px 168 3.047809 7 C pz
252 -3.061517 10 C s 42 -2.941569 2 C pz
68 2.688772 3 C s 165 -2.469459 7 C s
400 -2.373891 15 C pz 371 2.162557 14 C pz
Vector 555 Occ=0.000000D+00 E= 5.991365D+00
MO Center= -1.3D+00, -2.5D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.079225 7 C pz 39 3.601000 2 C s
136 -2.919967 6 C s 166 -2.905723 7 C px
137 -2.871898 6 C px 281 2.885078 11 C s
197 2.690689 8 C pz 252 -2.610274 10 C s
195 2.424981 8 C px 398 2.366374 15 C px
Vector 556 Occ=0.000000D+00 E= 6.128788D+00
MO Center= -4.0D+00, 7.8D-01, -9.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
633 -1.677595 28 H s 100 1.625202 4 C pz
541 1.628459 20 O pz 104 -1.486772 4 C pz
136 1.464493 6 C s 103 -1.332020 4 C py
39 1.290683 2 C s 141 -1.281848 6 C px
73 1.243086 3 C px 75 -1.101018 3 C pz
Vector 557 Occ=0.000000D+00 E= 6.234615D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.399610 8 C pz 40 2.063136 2 C px
166 -2.028101 7 C px 136 -1.904787 6 C s
9 1.679701 1 O pz 39 1.640792 2 C s
68 1.550975 3 C s 397 -1.510825 15 C s
268 1.470633 10 C dxz 55 1.407563 2 C dxz
Vector 558 Occ=0.000000D+00 E= 6.279036D+00
MO Center= -1.4D+00, 1.1D-01, 1.8D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.529151 7 C s 400 -2.000704 15 C pz
426 1.613904 16 C s 427 1.579574 16 C px
512 -1.499001 19 O pz 624 -1.504963 27 H s
181 1.415488 7 C dxz 422 -1.408686 16 C s
255 -1.397718 10 C pz 397 1.338341 15 C s
Vector 559 Occ=0.000000D+00 E= 6.318236D+00
MO Center= 2.0D+00, 8.2D-01, 2.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.484632 13 C s 413 -3.123893 15 C dxz
194 3.071644 8 C s 400 -3.028491 15 C pz
397 3.000797 15 C s 382 2.737737 14 C dxx
39 -2.583170 2 C s 355 2.548281 13 C dxz
165 -2.503413 7 C s 252 -2.473469 10 C s
Vector 560 Occ=0.000000D+00 E= 6.387518D+00
MO Center= 5.7D-01, -2.4D-01, -1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.180779 7 C s 39 4.794884 2 C s
281 -3.992669 11 C s 368 3.694461 14 C s
136 -3.524036 6 C s 398 -3.374225 15 C px
194 -3.227561 8 C s 68 -3.171121 3 C s
268 3.082004 10 C dxz 210 3.022303 8 C dxz
Vector 561 Occ=0.000000D+00 E= 6.482889D+00
MO Center= 1.3D-01, 3.8D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 3.797819 15 C dxz 368 3.385240 14 C s
429 3.245368 16 C pz 181 -3.215430 7 C dxz
136 3.012755 6 C s 426 -2.991675 16 C s
425 -2.834053 16 C pz 445 -2.816258 16 C dzz
398 -2.682930 15 C px 166 2.422910 7 C px
Vector 562 Occ=0.000000D+00 E= 6.950355D+00
MO Center= -5.0D-01, 3.3D-01, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 1.527654 17 O dxy 522 0.943410 19 O dxy
470 -0.796440 17 O dxy 166 -0.516861 7 C px
528 -0.507824 19 O dxy 136 -0.438847 6 C s
441 0.395787 16 C dxy 426 0.330292 16 C s
465 -0.311908 17 O dxz 466 0.303910 17 O dyy
Vector 563 Occ=0.000000D+00 E= 6.996776D+00
MO Center= 2.7D+00, 1.0D+00, 2.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
493 1.687187 18 O dxy 499 -1.032671 18 O dxy
492 -0.462155 18 O dxx 383 0.440468 14 C dxy
495 0.436793 18 O dyy 494 -0.369537 18 O dxz
168 -0.310124 7 C pz 197 -0.300729 8 C pz
235 -0.288127 9 O dyz 498 0.284216 18 O dxx
Vector 564 Occ=0.000000D+00 E= 7.054732D+00
MO Center= 2.3D+00, 8.0D-01, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
496 1.625919 18 O dyz 502 -1.075144 18 O dyz
386 -0.627597 14 C dyz 235 -0.456493 9 O dyz
494 -0.414089 18 O dxz 39 -0.397390 2 C s
497 -0.368730 18 O dzz 495 0.346495 18 O dyy
194 0.318917 8 C s 232 0.320341 9 O dxy
Vector 565 Occ=0.000000D+00 E= 7.061825D+00
MO Center= 4.3D-01, -4.1D-01, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.228890 9 O dyz 197 0.899168 8 C pz
168 0.823881 7 C pz 241 -0.805816 9 O dyz
22 0.723916 1 O dyz 39 0.685053 2 C s
496 0.646472 18 O dyz 165 -0.601033 7 C s
28 -0.466471 1 O dyz 40 0.457458 2 C px
Vector 566 Occ=0.000000D+00 E= 7.078791D+00
MO Center= -1.4D+00, -1.3D+00, -2.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.049447 8 C pz 168 1.991258 7 C pz
19 -1.588011 1 O dxy 40 1.541856 2 C px
165 -1.247110 7 C s 256 -1.229854 10 C s
39 1.150640 2 C s 314 1.149836 12 C s
25 1.044153 1 O dxy 53 -0.994647 2 C dxx
Vector 567 Occ=0.000000D+00 E= 7.103190D+00
MO Center= -3.0D+00, 2.7D-01, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.606693 6 C s 165 -1.278741 7 C s
552 0.992602 20 O dxz 525 -0.792366 19 O dyz
137 0.759782 6 C px 168 -0.740842 7 C pz
69 -0.701281 3 C px 68 -0.681907 3 C s
166 0.657368 7 C px 40 -0.642438 2 C px
Vector 568 Occ=0.000000D+00 E= 7.108919D+00
MO Center= -1.3D+00, -4.2D-01, 5.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
522 1.104247 19 O dxy 97 -0.844723 4 C s
528 -0.700097 19 O dxy 19 0.696600 1 O dxy
197 -0.680451 8 C pz 464 -0.681196 17 O dxy
168 -0.622045 7 C pz 40 -0.614695 2 C px
93 0.580028 4 C s 68 -0.567716 3 C s
Vector 569 Occ=0.000000D+00 E= 7.124217D+00
MO Center= -1.3D+00, -4.2D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.833723 2 C px 525 0.828859 19 O dyz
194 -0.737186 8 C s 136 -0.717728 6 C s
197 0.710020 8 C pz 522 0.688679 19 O dxy
22 0.645516 1 O dyz 19 -0.606886 1 O dxy
464 -0.589784 17 O dxy 467 0.574985 17 O dyz
Vector 570 Occ=0.000000D+00 E= 7.134056D+00
MO Center= -2.6D+00, 1.3D-01, 9.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.701020 8 C s 136 1.494225 6 C s
97 -1.339817 4 C s 525 1.254444 19 O dyz
165 -1.194711 7 C s 552 0.905649 20 O dxz
531 -0.852430 19 O dyz 113 0.745322 4 C dxz
40 -0.720244 2 C px 522 -0.715710 19 O dxy
Vector 571 Occ=0.000000D+00 E= 7.203645D+00
MO Center= -1.1D+00, -6.3D-02, -8.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -1.191057 16 C s 232 1.157189 9 O dxy
136 1.138028 6 C s 238 -0.895697 9 O dxy
166 0.890501 7 C px 397 0.745477 15 C s
429 0.666085 16 C pz 552 0.633581 20 O dxz
57 -0.618044 2 C dyz 181 -0.590730 7 C dxz
Vector 572 Occ=0.000000D+00 E= 7.211448D+00
MO Center= -1.8D-01, 2.7D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
467 1.568565 17 O dyz 473 -1.159926 17 O dyz
39 0.877477 2 C s 444 -0.876100 16 C dyz
232 -0.614016 9 O dxy 68 -0.564886 3 C s
525 -0.551387 19 O dyz 180 -0.512153 7 C dxy
166 -0.474727 7 C px 238 0.472436 9 O dxy
Vector 573 Occ=0.000000D+00 E= 7.236391D+00
MO Center= -2.7D+00, 4.5D-01, -1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.644844 3 C s 39 -1.093966 2 C s
426 1.079641 16 C s 97 -1.045377 4 C s
98 -1.006937 4 C px 552 -0.800219 20 O dxz
166 -0.785136 7 C px 69 0.753496 3 C px
553 0.689701 20 O dyy 551 0.665896 20 O dxy
Vector 574 Occ=0.000000D+00 E= 7.250846D+00
MO Center= -3.9D-01, 3.4D-01, 2.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.513357 7 C dxz 97 1.403432 4 C s
166 1.410079 7 C px 440 -1.377759 16 C dxx
426 -1.348730 16 C s 152 1.238877 6 C dxz
455 1.159714 17 O s 136 1.030031 6 C s
137 1.007152 6 C px 68 -0.959393 3 C s
Vector 575 Occ=0.000000D+00 E= 7.281260D+00
MO Center= -3.9D+00, 7.0D-01, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.863059 6 C s 97 -1.856046 4 C s
165 -1.570350 7 C s 542 -1.219385 20 O s
545 -1.107803 20 O pz 554 -1.052815 20 O dyz
633 1.026761 28 H s 139 -0.996549 6 C pz
166 0.963921 7 C px 98 -0.909727 4 C px
Vector 576 Occ=0.000000D+00 E= 7.365603D+00
MO Center= -8.6D-01, -1.2D+00, -2.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.039996 1 O s 194 -3.031083 8 C s
223 2.836465 9 O s 314 -1.739692 12 C s
166 1.647629 7 C px 11 -1.607722 1 O px
55 -1.511817 2 C dxz 429 1.494000 16 C pz
136 1.481889 6 C s 426 -1.459798 16 C s
Vector 577 Occ=0.000000D+00 E= 7.404802D+00
MO Center= 1.6D+00, 7.8D-01, 1.7D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 4.625478 18 O s 384 -1.906070 14 C dxz
485 1.863261 18 O px 136 1.826463 6 C s
223 1.769942 9 O s 364 -1.754843 14 C s
613 -1.731295 26 H s 429 1.574201 16 C pz
382 -1.475737 14 C dxx 166 1.459293 7 C px
Vector 578 Occ=0.000000D+00 E= 7.417526D+00
MO Center= -3.2D+00, 5.6D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 3.328992 20 O s 223 1.756432 9 O s
551 1.519748 20 O dxy 141 1.323845 6 C px
557 -1.270883 20 O dxy 97 -1.233440 4 C s
484 1.222219 18 O s 10 -1.131839 1 O s
99 -1.038543 4 C py 68 -0.965767 3 C s
Vector 579 Occ=0.000000D+00 E= 7.437651D+00
MO Center= 3.1D-01, -3.5D-01, -9.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.304336 9 O s 398 -3.169224 15 C px
253 3.081364 10 C px 281 -3.053693 11 C s
368 2.960228 14 C s 429 2.915490 16 C pz
426 -2.679694 16 C s 166 2.630903 7 C px
226 2.514145 9 O pz 484 -2.348528 18 O s
Vector 580 Occ=0.000000D+00 E= 7.449176D+00
MO Center= -1.1D+00, 2.4D-01, 2.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 4.072180 19 O s 97 -2.979606 4 C s
442 -2.217649 16 C dxz 426 -1.962237 16 C s
223 1.731568 9 O s 168 1.711694 7 C pz
139 -1.630005 6 C pz 514 1.577151 19 O px
132 -1.494762 6 C s 194 1.444249 8 C s
Vector 581 Occ=0.000000D+00 E= 7.496676D+00
MO Center= -8.1D-01, -8.7D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.082238 1 O s 68 -2.554894 3 C s
194 -2.286790 8 C s 42 2.208781 2 C pz
35 -2.182984 2 C s 484 -2.123972 18 O s
513 -1.810413 19 O s 97 1.773876 4 C s
455 1.691248 17 O s 39 1.673002 2 C s
Vector 582 Occ=0.000000D+00 E= 7.500102D+00
MO Center= 1.6D+00, 5.2D-01, 1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.115896 18 O s 339 -3.512314 13 C s
371 -3.212763 14 C pz 10 3.094154 1 O s
194 -2.710175 8 C s 426 -2.592630 16 C s
398 -2.576379 15 C px 455 -2.534565 17 O s
368 2.363998 14 C s 429 2.008564 16 C pz
Vector 583 Occ=0.000000D+00 E= 7.509504D+00
MO Center= -8.2D-01, 2.5D-01, 1.9D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 4.642320 19 O s 252 -4.066280 10 C s
455 -3.998982 17 O s 397 3.355183 15 C s
39 2.874373 2 C s 400 -2.804163 15 C pz
429 2.807659 16 C pz 484 -2.477687 18 O s
139 -2.331647 6 C pz 194 -2.181008 8 C s
Vector 584 Occ=0.000000D+00 E= 7.553918D+00
MO Center= -7.8D-02, 3.9D-01, 2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 5.819206 17 O s 513 4.645027 19 O s
168 4.419269 7 C pz 194 4.438035 8 C s
397 -4.070694 15 C s 97 -2.697359 4 C s
368 2.684951 14 C s 139 -2.611690 6 C pz
458 -2.586529 17 O pz 484 2.378078 18 O s
Vector 585 Occ=0.000000D+00 E= 7.623805D+00
MO Center= 8.2D-01, 6.6D-01, 2.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 2.716602 13 C s 194 -2.372381 8 C s
371 2.060704 14 C pz 442 -1.889591 16 C dxz
487 1.779069 18 O pz 168 -1.666602 7 C pz
369 -1.659818 14 C px 152 1.499341 6 C dxz
613 -1.443398 26 H s 426 1.415449 16 C s
Vector 586 Occ=0.000000D+00 E= 7.653619D+00
MO Center= -1.6D+00, -8.8D-01, -1.5D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.367549 7 C s 314 2.304717 12 C s
256 -2.067405 10 C s 13 1.767175 1 O pz
68 -1.659934 3 C s 201 -1.639234 8 C pz
252 -1.590520 10 C s 42 1.547873 2 C pz
199 1.529979 8 C px 46 1.519255 2 C pz
Vector 587 Occ=0.000000D+00 E= 7.666941D+00
MO Center= -6.8D-01, -9.4D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.385297 3 C s 136 -2.233615 6 C s
165 1.920387 7 C s 339 1.651168 13 C s
42 -1.622930 2 C pz 400 -1.559138 15 C pz
10 -1.472044 1 O s 13 -1.416759 1 O pz
40 1.318192 2 C px 223 1.323004 9 O s
Vector 588 Occ=0.000000D+00 E= 7.670776D+00
MO Center= -3.2D+00, 6.4D-01, 5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
633 1.829676 28 H s 426 -1.347765 16 C s
544 -1.329201 20 O py 546 1.292658 20 O s
165 1.273204 7 C s 97 -1.258350 4 C s
554 1.224053 20 O dyz 560 -1.209184 20 O dyz
455 -1.145082 17 O s 256 -1.139185 10 C s
Vector 589 Occ=0.000000D+00 E= 7.748988D+00
MO Center= -1.6D+00, 1.0D-01, 1.9D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.530511 7 C px 137 2.612211 6 C px
426 -2.529735 16 C s 623 2.302650 27 H s
517 2.223377 19 O s 429 2.201768 16 C pz
139 -2.081965 6 C pz 136 1.949423 6 C s
141 -1.944752 6 C px 397 1.855583 15 C s
Vector 590 Occ=0.000000D+00 E= 7.786516D+00
MO Center= 3.1D-01, -3.2D-01, -1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 4.756443 8 C pz 168 3.868372 7 C pz
224 -3.634146 9 O px 252 -3.641972 10 C s
255 -3.611157 10 C pz 397 3.316987 15 C s
268 3.178252 10 C dxz 400 -2.873749 15 C pz
223 -2.695728 9 O s 239 -2.558814 9 O dxz
Vector 591 Occ=0.000000D+00 E= 7.830780D+00
MO Center= 4.7D-01, -4.2D-01, -1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.882027 9 O s 194 3.526609 8 C s
165 -3.376733 7 C s 195 -3.224093 8 C px
39 -3.100472 2 C s 210 2.770412 8 C dxz
10 -2.713998 1 O s 190 -2.551019 8 C s
42 -2.513299 2 C pz 68 2.454627 3 C s
Vector 592 Occ=0.000000D+00 E= 8.715853D+00
MO Center= 3.3D+00, 6.3D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 4.042151 13 C s 306 3.704770 12 C s
277 3.056254 11 C s 368 2.866355 14 C s
252 2.844188 10 C s 310 2.728992 12 C s
256 2.471653 10 C s 364 2.421627 14 C s
314 -2.408012 12 C s 339 2.237180 13 C s
Vector 593 Occ=0.000000D+00 E= 8.811745D+00
MO Center= -3.6D-01, -2.5D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.551206 7 C s 194 2.873486 8 C s
136 2.744932 6 C s 343 -2.724005 13 C s
165 2.694622 7 C s 39 2.474327 2 C s
35 2.322682 2 C s 190 2.319690 8 C s
393 2.254416 15 C s 132 2.225159 6 C s
Vector 594 Occ=0.000000D+00 E= 8.822694D+00
MO Center= 1.5D+00, 1.5D-01, -3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.373333 14 C s 368 2.955483 14 C s
393 2.798523 15 C s 277 -2.722086 11 C s
306 -2.536379 12 C s 39 -2.509765 2 C s
35 -2.077521 2 C s 310 -2.059915 12 C s
64 -1.953060 3 C s 194 -1.839769 8 C s
Vector 595 Occ=0.000000D+00 E= 8.854456D+00
MO Center= 2.2D-01, -1.8D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.284509 10 C s 35 -2.608422 2 C s
161 2.577309 7 C s 39 -2.559633 2 C s
64 -2.557788 3 C s 335 -2.343792 13 C s
248 2.223086 10 C s 277 2.091959 11 C s
132 1.985005 6 C s 339 -1.790230 13 C s
Vector 596 Occ=0.000000D+00 E= 8.861765D+00
MO Center= 6.2D-01, -8.5D-03, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.802515 10 C s 393 2.915559 15 C s
248 2.618909 10 C s 161 -2.596350 7 C s
132 -2.376368 6 C s 397 2.303845 15 C s
335 -2.226650 13 C s 136 -2.169413 6 C s
314 -2.141809 12 C s 227 -2.045758 9 O s
Vector 597 Occ=0.000000D+00 E= 8.965425D+00
MO Center= -5.9D-01, 8.2D-03, 7.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 4.521414 16 C s 426 4.199181 16 C s
97 -3.332412 4 C s 132 -3.016598 6 C s
93 -2.511496 4 C s 437 -2.239267 16 C dyy
439 -2.244996 16 C dzz 434 -2.200638 16 C dxx
445 -2.186473 16 C dzz 440 -1.846871 16 C dxx
Vector 598 Occ=0.000000D+00 E= 8.979765D+00
MO Center= -1.5D+00, -4.8D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.925726 4 C s 194 -4.577442 8 C s
64 3.248905 3 C s 93 3.005071 4 C s
422 2.698411 16 C s 68 2.550275 3 C s
190 -2.539808 8 C s 208 1.878901 8 C dxx
227 1.782627 9 O s 213 1.766480 8 C dzz
Vector 599 Occ=0.000000D+00 E= 9.052668D+00
MO Center= 2.0D+00, 2.9D-01, -3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.776389 15 C s 310 4.977521 12 C s
314 -4.662103 12 C s 252 -3.334766 10 C s
368 -3.203643 14 C s 281 -3.098812 11 C s
306 2.926629 12 C s 256 2.744879 10 C s
393 2.680998 15 C s 72 -2.482740 3 C s
Vector 600 Occ=0.000000D+00 E= 9.058999D+00
MO Center= 2.8D+00, 5.0D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.015467 10 C s 339 5.594420 13 C s
368 -5.296094 14 C s 281 -5.237176 11 C s
335 2.880498 13 C s 364 -2.512614 14 C s
277 -2.489581 11 C s 248 2.312129 10 C s
300 2.109970 11 C dzz 266 -2.013049 10 C dxx
Vector 601 Occ=0.000000D+00 E= 9.071457D+00
MO Center= -1.9D+00, -4.8D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.865754 4 C s 194 6.748084 8 C s
93 3.522233 4 C s 39 -3.401052 2 C s
136 -2.614851 6 C s 68 -2.368728 3 C s
252 2.335681 10 C s 190 2.289114 8 C s
111 -2.225250 4 C dxx 116 -2.220775 4 C dzz
Vector 602 Occ=0.000000D+00 E= 9.133637D+00
MO Center= -1.3D+00, -5.3D-01, -3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.661909 6 C s 39 5.613911 2 C s
68 -5.196273 3 C s 165 -5.106090 7 C s
314 3.955724 12 C s 256 -3.465713 10 C s
426 2.824753 16 C s 199 2.692004 8 C px
72 2.629276 3 C s 161 -2.498783 7 C s
Vector 603 Occ=0.000000D+00 E= 9.178145D+00
MO Center= 2.1D+00, 3.2D-01, -2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -7.670129 15 C s 252 7.556548 10 C s
368 6.922731 14 C s 339 -6.209319 13 C s
310 6.065403 12 C s 281 -5.954547 11 C s
426 2.627637 16 C s 39 2.134747 2 C s
277 -1.999046 11 C s 306 1.971804 12 C s
Vector 604 Occ=0.000000D+00 E= 9.232771D+00
MO Center= -1.2D+00, -4.8D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.638377 8 C s 165 8.256211 7 C s
39 7.098761 2 C s 136 -5.958022 6 C s
68 -5.257406 3 C s 426 -5.070887 16 C s
97 4.580360 4 C s 397 3.359885 15 C s
252 -2.836135 10 C s 281 2.332318 11 C s
Vector 605 Occ=0.000000D+00 E= 1.793892D+01
MO Center= 1.1D+00, 5.5D-02, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 5.735337 18 O s 484 5.402991 18 O s
6 4.584005 1 O s 10 4.125345 1 O s
368 2.607875 14 C s 495 -2.517318 18 O dyy
497 -2.519247 18 O dzz 492 -2.500257 18 O dxx
397 -2.265450 15 C s 39 2.185871 2 C s
Vector 606 Occ=0.000000D+00 E= 1.794670D+01
MO Center= 1.2D-01, -6.1D-01, -9.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.944689 1 O s 10 5.407646 1 O s
480 -4.419165 18 O s 484 -4.237677 18 O s
18 -2.583982 1 O dxx 21 -2.596131 1 O dyy
23 -2.593481 1 O dzz 14 -2.527162 1 O s
39 2.236095 2 C s 27 -2.193640 1 O dyy
Vector 607 Occ=0.000000D+00 E= 1.802361D+01
MO Center= -3.7D+00, 6.3D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 6.856303 20 O s 542 5.825032 20 O s
546 -3.690442 20 O s 513 3.035562 19 O s
509 3.016778 19 O s 550 -2.985799 20 O dxx
553 -2.972633 20 O dyy 555 -2.966828 20 O dzz
559 -2.514729 20 O dyy 556 -2.492000 20 O dxx
Vector 608 Occ=0.000000D+00 E= 1.803946D+01
MO Center= -2.6D+00, 1.7D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 6.646585 19 O s 509 6.594859 19 O s
538 -3.370068 20 O s 521 -2.932066 19 O dxx
524 -2.939458 19 O dyy 526 -2.940819 19 O dzz
136 2.834286 6 C s 542 -2.668780 20 O s
166 2.642407 7 C px 527 -2.572922 19 O dxx
Vector 609 Occ=0.000000D+00 E= 1.811273D+01
MO Center= 2.3D-01, 5.0D-01, 2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 8.897256 17 O s 451 6.668752 17 O s
426 4.644836 16 C s 429 -4.413405 16 C pz
398 3.663283 15 C px 368 -3.269710 14 C s
463 -3.091510 17 O dxx 468 -3.102660 17 O dzz
466 -3.078263 17 O dyy 472 -2.884523 17 O dyy
Vector 610 Occ=0.000000D+00 E= 1.822189D+01
MO Center= 5.5D-01, -3.7D-01, -1.6D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.291811 9 O s 219 6.834798 9 O s
237 -3.355790 9 O dxx 236 -3.320081 9 O dzz
234 -3.288430 9 O dyy 426 -3.282499 16 C s
231 -3.263932 9 O dxx 240 -3.233035 9 O dyy
242 -3.117781 9 O dzz 195 -3.063426 8 C px
Vector 611 Occ=0.000000D+00 E= 3.499317D+01
MO Center= 2.6D+00, 4.5D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.884996 10 C s 368 3.759776 14 C s
310 3.479799 12 C s 335 3.441519 13 C s
227 -3.135895 9 O s 277 2.999384 11 C s
256 2.830364 10 C s 314 -2.836627 12 C s
306 2.747839 12 C s 194 2.647374 8 C s
Vector 612 Occ=0.000000D+00 E= 3.540573D+01
MO Center= -1.3D+00, -6.0D-01, -6.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.970666 4 C s 64 3.706349 3 C s
68 3.533990 3 C s 39 3.463363 2 C s
165 3.380363 7 C s 199 2.689272 8 C px
310 -2.554313 12 C s 60 -2.535604 3 C s
161 2.492128 7 C s 35 2.409719 2 C s
Vector 613 Occ=0.000000D+00 E= 3.592313D+01
MO Center= -7.9D-01, -3.3D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.623835 3 C s 136 -4.435263 6 C s
426 -3.700912 16 C s 64 3.574998 3 C s
194 -3.082589 8 C s 339 2.844235 13 C s
393 -2.749899 15 C s 60 -2.672759 3 C s
161 -2.668354 7 C s 368 -2.618211 14 C s
Vector 614 Occ=0.000000D+00 E= 3.600298D+01
MO Center= 2.7D+00, 5.1D-01, -2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 5.690103 13 C s 310 -3.928925 12 C s
252 3.754488 10 C s 335 3.748011 13 C s
97 -3.575981 4 C s 314 3.473051 12 C s
397 -3.424458 15 C s 281 -3.062692 11 C s
331 -2.945685 13 C s 353 -2.526018 13 C dxx
Vector 615 Occ=0.000000D+00 E= 3.604056D+01
MO Center= 2.6D+00, 3.8D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.827838 14 C s 281 5.725164 11 C s
310 -5.026339 12 C s 314 4.618577 12 C s
397 -3.883249 15 C s 277 3.501567 11 C s
306 -3.002520 12 C s 273 -2.912052 11 C s
256 -2.740698 10 C s 72 2.709625 3 C s
Vector 616 Occ=0.000000D+00 E= 3.625981D+01
MO Center= -3.2D-01, -1.9D-01, -1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.065817 4 C s 194 4.515946 8 C s
314 4.493187 12 C s 68 -4.435422 3 C s
252 3.708044 10 C s 256 -3.503770 10 C s
72 3.470249 3 C s 339 3.440458 13 C s
199 3.084841 8 C px 165 -3.018092 7 C s
Vector 617 Occ=0.000000D+00 E= 3.632506D+01
MO Center= -1.7D+00, -5.7D-01, -5.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.459427 2 C s 97 -6.866523 4 C s
136 3.711672 6 C s 194 -3.432514 8 C s
93 -3.386483 4 C s 35 2.957509 2 C s
89 2.933309 4 C s 31 -2.671213 2 C s
68 -2.439540 3 C s 58 -2.380902 2 C dzz
Vector 618 Occ=0.000000D+00 E= 3.644951D+01
MO Center= 3.5D-01, 7.8D-02, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.943554 10 C s 136 -4.087773 6 C s
397 3.583937 15 C s 314 -3.510467 12 C s
132 -3.453965 6 C s 393 3.470497 15 C s
368 -3.404834 14 C s 281 -3.293704 11 C s
194 3.114618 8 C s 39 -2.685978 2 C s
Vector 619 Occ=0.000000D+00 E= 3.654487D+01
MO Center= 3.4D-01, -6.5D-02, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.150603 7 C s 252 3.535907 10 C s
136 -2.980837 6 C s 161 2.983933 7 C s
248 2.692587 10 C s 157 -2.543115 7 C s
368 -2.533356 14 C s 426 -2.469844 16 C s
35 -2.400999 2 C s 244 -2.277646 10 C s
Vector 620 Occ=0.000000D+00 E= 3.661241D+01
MO Center= 7.2D-01, 2.2D-01, 6.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.057356 15 C s 422 -4.541699 16 C s
310 -3.387107 12 C s 418 3.396159 16 C s
426 -3.332723 16 C s 398 2.717301 15 C px
445 2.680832 16 C dzz 252 -2.599742 10 C s
281 2.550853 11 C s 368 -2.476799 14 C s
Vector 621 Occ=0.000000D+00 E= 3.670053D+01
MO Center= 6.9D-01, -2.5D-03, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.396572 10 C s 194 -3.837763 8 C s
97 3.655652 4 C s 368 3.524314 14 C s
39 3.206495 2 C s 248 2.907400 10 C s
364 2.919547 14 C s 190 -2.614031 8 C s
136 -2.422363 6 C s 244 -2.245561 10 C s
Vector 622 Occ=0.000000D+00 E= 3.687818D+01
MO Center= -1.8D-01, -1.9D-01, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.655303 7 C s 190 3.182162 8 C s
136 -2.873238 6 C s 194 2.578108 8 C s
277 -2.471255 11 C s 393 -2.413708 15 C s
161 2.396243 7 C s 256 2.236287 10 C s
68 -2.217714 3 C s 398 2.211742 15 C px
Vector 623 Occ=0.000000D+00 E= 3.711811D+01
MO Center= -1.1D-01, -2.2D-01, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.755869 8 C s 426 6.237021 16 C s
165 -5.517794 7 C s 252 5.276281 10 C s
39 -4.721609 2 C s 136 4.657876 6 C s
397 -3.925680 15 C s 68 3.117808 3 C s
368 3.053366 14 C s 227 -2.912833 9 O s
Vector 624 Occ=0.000000D+00 E= 6.777265D+01
MO Center= -9.7D-01, -1.3D+00, -2.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.519791 1 O s 6 4.892842 1 O s
2 -4.065088 1 O s 39 3.285864 2 C s
14 -3.198448 1 O s 1 2.525295 1 O s
29 -2.420388 1 O dzz 24 -2.389328 1 O dxx
27 -2.400046 1 O dyy 194 -2.323364 8 C s
Vector 625 Occ=0.000000D+00 E= 6.781255D+01
MO Center= 1.4D+00, 6.6D-01, 1.9D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.565360 18 O s 455 4.224999 17 O s
480 4.077791 18 O s 476 -3.397718 18 O s
397 -2.837622 15 C s 451 2.531598 17 O s
488 -2.418007 18 O s 447 -2.196672 17 O s
10 -2.169784 1 O s 475 2.108657 18 O s
Vector 626 Occ=0.000000D+00 E= 6.791063D+01
MO Center= -3.8D+00, 7.4D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 6.397360 20 O s 538 5.202289 20 O s
534 -4.275149 20 O s 546 -4.223363 20 O s
533 2.653197 20 O s 141 -2.595324 6 C px
559 -2.520142 20 O dyy 561 -2.514911 20 O dzz
556 -2.492999 20 O dxx 550 -2.344767 20 O dxx
Vector 627 Occ=0.000000D+00 E= 6.819953D+01
MO Center= -2.3D+00, 3.2D-02, 2.2D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 7.686198 19 O s 509 5.068691 19 O s
505 -4.348887 19 O s 136 3.241470 6 C s
166 2.804287 7 C px 527 -2.711160 19 O dxx
532 -2.708359 19 O dzz 504 2.689043 19 O s
530 -2.698874 19 O dyy 139 -2.473714 6 C pz
Vector 628 Occ=0.000000D+00 E= 6.852063D+01
MO Center= 8.9D-01, 6.5D-01, 2.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 8.710544 17 O s 426 5.288511 16 C s
429 -4.853651 16 C pz 484 -4.690658 18 O s
398 4.569123 15 C px 368 -4.425436 14 C s
451 4.033379 17 O s 314 -3.928088 12 C s
447 -3.702039 17 O s 166 -3.001503 7 C px
Vector 629 Occ=0.000000D+00 E= 6.964046D+01
MO Center= 5.3D-01, -3.9D-01, -1.7D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 11.184650 9 O s 219 4.668455 9 O s
215 -4.436606 9 O s 426 -3.712474 16 C s
195 -3.586661 8 C px 165 -3.445045 7 C s
237 -3.350185 9 O dxx 255 3.335310 10 C pz
397 -3.262060 15 C s 240 -3.176038 9 O dyy
center of mass
--------------
x = -0.00422031 y = -0.00124633 z = 0.01289957
moments of inertia (a.u.)
------------------
2899.478533710148 -963.810688125964 -387.761093599575
-963.810688125964 8079.979635728265 -742.171245379704
-387.761093599575 -742.171245379704 6285.215268035145
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -68.000000 -68.000000 135.000000
1 1 0 0 2.856538 1.432440 1.432440 -0.008341
1 0 1 0 0.191132 0.094890 0.094890 0.001351
1 0 0 1 -0.236972 -0.119694 -0.119694 0.002415
2 2 0 0 -102.324628 -1594.395500 -1594.395500 3086.466372
2 1 1 0 3.680107 -260.454424 -260.454424 524.588956
2 1 0 1 1.950552 -99.768454 -99.768454 201.487459
2 0 2 0 -88.201926 -193.655124 -193.655124 299.108321
2 0 1 1 -0.174797 -197.349076 -197.349076 394.523355
2 0 0 2 -95.398114 -669.825289 -669.825289 1244.252463
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-107671.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 8892.6 date: Wed Oct 21 14:56:17 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03239E-07
Largest S eigenvalue : 9.02312E-06
Time after variat. SCF: 8908.0
Time prior to 1st pass: 8908.2
Total DFT energy = -952.459806145531
One electron energy = -4146.092106454575
Coulomb energy = 1896.654619486282
Exchange-Corr. energy = -125.853042272435
Nuclear repulsion energy = 1422.830723095197
Numeric. integr. density = 135.999844279469
Total iterative time = 479.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.555069 -3.044078 -5.627478 0.005072 0.000076 0.001390
2 C -3.104467 -2.097000 -3.232574 0.000000 0.000000 0.000000
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 9538.6 date: Wed Oct 21 15:07:03 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03295E-07
Largest S eigenvalue : 9.02424E-06
Time after variat. SCF: 9553.9
Time prior to 1st pass: 9554.1
Total DFT energy = -952.459805022947
One electron energy = -4146.113468823378
Coulomb energy = 1896.656225140037
Exchange-Corr. energy = -125.856314899444
Nuclear repulsion energy = 1422.853753559838
Numeric. integr. density = 135.999841784516
Total iterative time = 479.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.575069 -3.044078 -5.627478 -0.005267 -0.000091 -0.001502
2 C -3.104467 -2.097000 -3.232574 0.000000 0.000000 0.000000
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 10192.1 date: Wed Oct 21 15:17:57 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03258E-07
Largest S eigenvalue : 9.02629E-06
Time after variat. SCF: 10207.4
Time prior to 1st pass: 10207.6
Total DFT energy = -952.459830280094
One electron energy = -4146.272303048872
Coulomb energy = 1896.743451786432
Exchange-Corr. energy = -125.855255265251
Nuclear repulsion energy = 1422.924276247597
Numeric. integr. density = 135.999842395809
Total iterative time = 474.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.034078 -5.627478 0.000067 0.000708 0.001193
2 C -3.104467 -2.097000 -3.232574 0.000000 0.000000 0.000000
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 10836.1 date: Wed Oct 21 15:28:41 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03276E-07
Largest S eigenvalue : 9.02101E-06
Time after variat. SCF: 10851.3
Time prior to 1st pass: 10851.5
Total DFT energy = -952.459830430343
One electron energy = -4145.932727574052
Coulomb energy = 1896.567168171876
Exchange-Corr. energy = -125.854090793347
Nuclear repulsion energy = 1422.759819765179
Numeric. integr. density = 135.999843461557
Total iterative time = 479.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.054078 -5.627478 -0.000123 -0.000714 -0.001197
2 C -3.104467 -2.097000 -3.232574 0.000000 0.000000 0.000000
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 11486.5 date: Wed Oct 21 15:39:31 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03263E-07
Largest S eigenvalue : 9.02911E-06
Time after variat. SCF: 11501.7
Time prior to 1st pass: 11501.8
Total DFT energy = -952.459812753018
One electron energy = -4146.442151050867
Coulomb energy = 1896.829450032989
Exchange-Corr. energy = -125.855623412694
Nuclear repulsion energy = 1423.008511677553
Numeric. integr. density = 135.999843674602
Total iterative time = 472.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.617478 0.001408 0.001224 0.004131
2 C -3.104467 -2.097000 -3.232574 0.000000 0.000000 0.000000
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 12126.0 date: Wed Oct 21 15:50:11 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03271E-07
Largest S eigenvalue : 9.01821E-06
Time after variat. SCF: 12141.3
Time prior to 1st pass: 12141.4
Total DFT energy = -952.459812656909
One electron energy = -4145.764385174030
Coulomb energy = 1896.481781097610
Exchange-Corr. energy = -125.853732285852
Nuclear repulsion energy = 1422.676523705362
Numeric. integr. density = 135.999842282899
Total iterative time = 481.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.637478 -0.001540 -0.001197 -0.004080
2 C -3.104467 -2.097000 -3.232574 0.000000 0.000000 0.000000
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 12775.6 date: Wed Oct 21 16:01:00 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02710E-07
Largest S eigenvalue : 9.03758E-06
Time after variat. SCF: 12790.8
Time prior to 1st pass: 12790.9
Total DFT energy = -952.459801457686
One electron energy = -4146.171761251675
Coulomb energy = 1896.686875970646
Exchange-Corr. energy = -125.854735339740
Nuclear repulsion energy = 1422.879819163083
Numeric. integr. density = 135.999843329885
Total iterative time = 797.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.001138 0.000120 0.000575
2 C -3.094467 -2.097000 -3.232574 0.006607 0.001337 -0.000142
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 13802.9 date: Wed Oct 21 16:18:08 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03821E-07
Largest S eigenvalue : 9.01049E-06
Time after variat. SCF: 13818.2
Time prior to 1st pass: 13818.3
Total DFT energy = -952.459799936202
One electron energy = -4146.034275837996
Coulomb energy = 1896.624101442154
Exchange-Corr. energy = -125.854642591099
Nuclear repulsion energy = 1422.805017050738
Numeric. integr. density = 135.999842542771
Total iterative time = 797.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.001060 -0.000123 -0.000595
2 C -3.114467 -2.097000 -3.232574 -0.006840 -0.001331 0.000166
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 14827.3 date: Wed Oct 21 16:35:12 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.04232E-07
Largest S eigenvalue : 9.01592E-06
Time after variat. SCF: 14842.5
Time prior to 1st pass: 14842.7
Total DFT energy = -952.459821827595
One electron energy = -4146.172030649129
Coulomb energy = 1896.689257801747
Exchange-Corr. energy = -125.854734348949
Nuclear repulsion energy = 1422.877685368735
Numeric. integr. density = 135.999843881399
Total iterative time = 796.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000054 -0.000682 -0.000703
2 C -3.104467 -2.087000 -3.232574 0.001249 0.002477 0.001737
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 15848.0 date: Wed Oct 21 16:52:13 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02369E-07
Largest S eigenvalue : 9.03275E-06
Time after variat. SCF: 15863.2
Time prior to 1st pass: 15863.3
Total DFT energy = -952.459822079445
One electron energy = -4146.032369224044
Coulomb energy = 1896.620917609171
Exchange-Corr. energy = -125.854602840551
Nuclear repulsion energy = 1422.806232375978
Numeric. integr. density = 135.999842016880
Total iterative time = 796.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000025 0.000678 0.000694
2 C -3.104467 -2.107000 -3.232574 -0.001418 -0.002488 -0.001797
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 16874.3 date: Wed Oct 21 17:09:19 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02546E-07
Largest S eigenvalue : 8.97835E-06
Time after variat. SCF: 16889.5
Time prior to 1st pass: 16889.7
Total DFT energy = -952.459805858466
One electron energy = -4146.213868991837
Coulomb energy = 1896.710646982555
Exchange-Corr. energy = -125.855133653682
Nuclear repulsion energy = 1422.898549804499
Numeric. integr. density = 135.999844008954
Total iterative time = 791.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.000044 -0.000628 -0.002098
2 C -3.104467 -2.097000 -3.222574 -0.000240 0.001751 0.005650
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 17894.8 date: Wed Oct 21 17:26:19 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03974E-07
Largest S eigenvalue : 9.07364E-06
Time after variat. SCF: 17910.0
Time prior to 1st pass: 17910.2
Total DFT energy = -952.459805691765
One electron energy = -4145.992247490662
Coulomb energy = 1896.600376746988
Exchange-Corr. energy = -125.854239233676
Nuclear repulsion energy = 1422.786304285585
Numeric. integr. density = 135.999842005253
Total iterative time = 798.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000141 0.000660 0.002154
2 C -3.104467 -2.097000 -3.242574 0.000081 -0.001787 -0.005779
3 C -5.497708 -2.343775 -2.188196 0.000000 0.000000 0.000000
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 18919.3 date: Wed Oct 21 17:43:24 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03380E-07
Largest S eigenvalue : 9.01933E-06
Time after variat. SCF: 18934.5
Time prior to 1st pass: 18934.7
Total DFT energy = -952.459799407616
One electron energy = -4146.300491933499
Coulomb energy = 1896.755783878860
Exchange-Corr. energy = -125.855550696512
Nuclear repulsion energy = 1422.940459343535
Numeric. integr. density = 135.999845360748
Total iterative time = 483.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000096 0.000043 0.000101
2 C -3.104467 -2.097000 -3.232574 -0.003074 -0.000294 0.001044
3 C -5.487708 -2.343775 -2.188196 0.006530 0.001290 -0.000815
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 19658.5 date: Wed Oct 21 17:55:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03153E-07
Largest S eigenvalue : 9.02835E-06
Time after variat. SCF: 19673.9
Time prior to 1st pass: 19674.1
Total DFT energy = -952.459801832659
One electron energy = -4145.905620270934
Coulomb energy = 1896.555256899937
Exchange-Corr. energy = -125.853799295204
Nuclear repulsion energy = 1422.744360833543
Numeric. integr. density = 135.999840771047
Total iterative time = 481.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.000020 -0.000049 -0.000126
2 C -3.104467 -2.097000 -3.232574 0.002789 0.000268 -0.001057
3 C -5.507708 -2.343775 -2.188196 -0.006286 -0.001396 0.000738
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 20403.9 date: Wed Oct 21 18:08:08 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03074E-07
Largest S eigenvalue : 8.91896E-06
Time after variat. SCF: 20419.1
Time prior to 1st pass: 20419.2
Total DFT energy = -952.459818795198
One electron energy = -4146.237445765215
Coulomb energy = 1896.722069164417
Exchange-Corr. energy = -125.855153693096
Nuclear repulsion energy = 1422.910711498696
Numeric. integr. density = 135.999843273126
Total iterative time = 479.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.000145 0.000042 -0.000188
2 C -3.104467 -2.097000 -3.232574 -0.000463 -0.000693 -0.000207
3 C -5.497708 -2.333775 -2.188196 0.001369 0.002922 0.002192
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 21147.0 date: Wed Oct 21 18:20:32 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03457E-07
Largest S eigenvalue : 9.13027E-06
Time after variat. SCF: 21162.2
Time prior to 1st pass: 21162.4
Total DFT energy = -952.459818564753
One electron energy = -4145.967588566275
Coulomb energy = 1896.588477386201
Exchange-Corr. energy = -125.854168130546
Nuclear repulsion energy = 1422.773460745866
Numeric. integr. density = 135.999842624831
Total iterative time = 480.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000221 -0.000047 0.000167
2 C -3.104467 -2.097000 -3.232574 0.000273 0.000678 0.000143
3 C -5.497708 -2.353775 -2.188196 -0.001237 -0.003004 -0.002202
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 21889.4 date: Wed Oct 21 18:32:54 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03488E-07
Largest S eigenvalue : 9.05746E-06
Time after variat. SCF: 21904.7
Time prior to 1st pass: 21904.9
Total DFT energy = -952.459810250037
One electron energy = -4146.192328883721
Coulomb energy = 1896.698216671615
Exchange-Corr. energy = -125.853988512824
Nuclear repulsion energy = 1422.888290474893
Numeric. integr. density = 135.999842056689
Total iterative time = 481.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.000397 -0.000078 -0.000341
2 C -3.104467 -2.097000 -3.232574 0.000450 -0.000291 -0.001378
3 C -5.497708 -2.343775 -2.178196 -0.000745 0.002138 0.004506
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 22627.7 date: Wed Oct 21 18:45:12 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03040E-07
Largest S eigenvalue : 8.99138E-06
Time after variat. SCF: 22642.9
Time prior to 1st pass: 22643.1
Total DFT energy = -952.459810547912
One electron energy = -4146.013370973797
Coulomb energy = 1896.612586436207
Exchange-Corr. energy = -125.855351158539
Nuclear repulsion energy = 1422.796325148216
Numeric. integr. density = 135.999843961929
Total iterative time = 487.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000475 0.000076 0.000319
2 C -3.104467 -2.097000 -3.232574 -0.000657 0.000272 0.001315
3 C -5.497708 -2.343775 -2.198196 0.000895 -0.002201 -0.004468
4 C -6.251220 -0.992557 0.111136 0.000000 0.000000 0.000000
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 23363.9 date: Wed Oct 21 18:57:28 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03187E-07
Largest S eigenvalue : 8.99308E-06
Time after variat. SCF: 23379.2
Time prior to 1st pass: 23379.3
Total DFT energy = -952.459809704413
One electron energy = -4146.300381161753
Coulomb energy = 1896.751844235987
Exchange-Corr. energy = -125.854992721402
Nuclear repulsion energy = 1422.943719942755
Numeric. integr. density = 135.999843293540
Total iterative time = 799.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000070 -0.000011 0.000012
2 C -3.104467 -2.097000 -3.232574 -0.000053 0.000174 0.000246
3 C -5.497708 -2.343775 -2.188196 -0.000984 -0.000103 0.000333
4 C -6.241220 -0.992557 0.111136 0.004868 0.001473 -0.000747
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 24452.1 date: Wed Oct 21 19:15:37 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03346E-07
Largest S eigenvalue : 9.05476E-06
Time after variat. SCF: 24467.4
Time prior to 1st pass: 24467.6
Total DFT energy = -952.459810525502
One electron energy = -4145.905398929781
Coulomb energy = 1896.559011417648
Exchange-Corr. energy = -125.854368268005
Nuclear repulsion energy = 1422.740945254636
Numeric. integr. density = 135.999842631889
Total iterative time = 799.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000008 0.000009 -0.000031
2 C -3.104467 -2.097000 -3.232574 -0.000136 -0.000187 -0.000302
3 C -5.497708 -2.343775 -2.188196 0.001154 0.000017 -0.000345
4 C -6.261220 -0.992557 0.111136 -0.004822 -0.001555 0.000825
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 25533.6 date: Wed Oct 21 19:33:38 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03524E-07
Largest S eigenvalue : 9.08431E-06
Time after variat. SCF: 25548.9
Time prior to 1st pass: 25549.1
Total DFT energy = -952.459819601615
One electron energy = -4146.178072947415
Coulomb energy = 1896.694565692925
Exchange-Corr. energy = -125.854565486695
Nuclear repulsion energy = 1422.878253139570
Numeric. integr. density = 135.999841729179
Total iterative time = 792.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000099 0.000071 0.000022
2 C -3.104467 -2.097000 -3.232574 0.000090 0.000032 0.000009
3 C -5.497708 -2.343775 -2.188196 0.000014 -0.001063 -0.000619
4 C -6.251220 -0.982557 0.111136 0.001518 0.002999 0.000536
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 26612.6 date: Wed Oct 21 19:51:37 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03006E-07
Largest S eigenvalue : 8.96294E-06
Time after variat. SCF: 26628.0
Time prior to 1st pass: 26628.2
Total DFT energy = -952.459818852212
One electron energy = -4146.027183237686
Coulomb energy = 1896.616038318609
Exchange-Corr. energy = -125.854794649524
Nuclear repulsion energy = 1422.806120716389
Numeric. integr. density = 135.999844115293
Total iterative time = 798.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.000021 -0.000074 -0.000041
2 C -3.104467 -2.097000 -3.232574 -0.000285 -0.000047 -0.000066
3 C -5.497708 -2.343775 -2.188196 0.000157 0.000982 0.000615
4 C -6.251220 -1.002557 0.111136 -0.001512 -0.003047 -0.000517
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 27699.6 date: Wed Oct 21 20:09:44 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03176E-07
Largest S eigenvalue : 8.99002E-06
Time after variat. SCF: 27715.0
Time prior to 1st pass: 27715.2
Total DFT energy = -952.459806518127
One electron energy = -4146.071813229491
Coulomb energy = 1896.641369579293
Exchange-Corr. energy = -125.854646561280
Nuclear repulsion energy = 1422.825283693350
Numeric. integr. density = 135.999844025946
Total iterative time = 793.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000042 -0.000016 0.000029
2 C -3.104467 -2.097000 -3.232574 0.000295 0.000063 -0.000166
3 C -5.497708 -2.343775 -2.188196 0.000335 -0.000851 -0.001855
4 C -6.251220 -0.992557 0.121136 -0.000762 0.000475 0.005533
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 28791.2 date: Wed Oct 21 20:27:56 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03358E-07
Largest S eigenvalue : 9.05687E-06
Time after variat. SCF: 28806.7
Time prior to 1st pass: 28806.8
Total DFT energy = -952.459806818912
One electron energy = -4146.133756768224
Coulomb energy = 1896.669380580739
Exchange-Corr. energy = -125.854715924608
Nuclear repulsion energy = 1422.859285293182
Numeric. integr. density = 135.999842014089
Total iterative time = 794.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 0.000013 -0.000047
2 C -3.104467 -2.097000 -3.232574 -0.000487 -0.000077 0.000108
3 C -5.497708 -2.343775 -2.188196 -0.000180 0.000796 0.001888
4 C -6.251220 -0.992557 0.101136 0.000819 -0.000585 -0.005541
5 H -7.650140 -2.047334 1.211675 0.000000 0.000000 0.000000
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 29861.7 date: Wed Oct 21 20:45:46 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03264E-07
Largest S eigenvalue : 9.02466E-06
Time after variat. SCF: 29878.3
Time prior to 1st pass: 29878.5
Total DFT energy = -952.459824855174
One electron energy = -4146.154079973807
Coulomb energy = 1896.681345765393
Exchange-Corr. energy = -125.855723708428
Nuclear repulsion energy = 1422.868633061667
Numeric. integr. density = 135.999842570559
Total iterative time = 476.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000042 -0.000006 -0.000018
2 C -3.104467 -2.097000 -3.232574 -0.000100 -0.000021 -0.000000
3 C -5.497708 -2.343775 -2.188196 0.000026 -0.000034 0.000075
4 C -6.251220 -0.992557 0.111136 -0.001569 -0.000943 0.000864
5 H -7.640140 -2.047334 1.211675 0.001828 0.000889 -0.000942
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 30642.5 date: Wed Oct 21 20:58:47 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03270E-07
Largest S eigenvalue : 9.02269E-06
Time after variat. SCF: 30657.8
Time prior to 1st pass: 30658.0
Total DFT energy = -952.459825124984
One electron energy = -4146.051705282047
Coulomb energy = 1896.629550788641
Exchange-Corr. energy = -125.853613188856
Nuclear repulsion energy = 1422.815942557278
Numeric. integr. density = 135.999843295961
Total iterative time = 487.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000035 0.000002 -0.000004
2 C -3.104467 -2.097000 -3.232574 -0.000090 0.000004 -0.000066
3 C -5.497708 -2.343775 -2.188196 0.000137 -0.000052 -0.000085
4 C -6.251220 -0.992557 0.111136 0.001589 0.000844 -0.000811
5 H -7.660140 -2.047334 1.211675 -0.001783 -0.000859 0.000937
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 31417.4 date: Wed Oct 21 21:11:42 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03264E-07
Largest S eigenvalue : 9.02282E-06
Time after variat. SCF: 31432.7
Time prior to 1st pass: 31432.9
Total DFT energy = -952.459827719830
One electron energy = -4146.135096942461
Coulomb energy = 1896.672275495731
Exchange-Corr. energy = -125.855976144781
Nuclear repulsion energy = 1422.858969871681
Numeric. integr. density = 135.999843192803
Total iterative time = 478.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000028 -0.000012 -0.000024
2 C -3.104467 -2.097000 -3.232574 -0.000139 0.000005 -0.000040
3 C -5.497708 -2.343775 -2.188196 0.000237 0.000048 -0.000122
4 C -6.251220 -0.992557 0.111136 -0.000903 -0.001037 0.000594
5 H -7.650140 -2.037334 1.211675 0.000885 0.001264 -0.000690
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 32190.0 date: Wed Oct 21 21:24:35 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03271E-07
Largest S eigenvalue : 9.02433E-06
Time after variat. SCF: 32205.4
Time prior to 1st pass: 32205.5
Total DFT energy = -952.459827684971
One electron energy = -4146.070564616131
Coulomb energy = 1896.638551488654
Exchange-Corr. energy = -125.853357709898
Nuclear repulsion energy = 1422.825543152406
Numeric. integr. density = 135.999842684093
Total iterative time = 487.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000048 0.000008 0.000002
2 C -3.104467 -2.097000 -3.232574 -0.000051 -0.000021 -0.000026
3 C -5.497708 -2.343775 -2.188196 -0.000072 -0.000134 0.000113
4 C -6.251220 -0.992557 0.111136 0.000926 0.000963 -0.000557
5 H -7.650140 -2.057334 1.211675 -0.000847 -0.001256 0.000697
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 32961.5 date: Wed Oct 21 21:37:26 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03249E-07
Largest S eigenvalue : 9.02359E-06
Time after variat. SCF: 32976.8
Time prior to 1st pass: 32977.0
Total DFT energy = -952.459827751686
One electron energy = -4146.076555984240
Coulomb energy = 1896.641241655148
Exchange-Corr. energy = -125.853467091249
Nuclear repulsion energy = 1422.828953668655
Numeric. integr. density = 135.999843291821
Total iterative time = 475.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000023 -0.000005 -0.000014
2 C -3.104467 -2.097000 -3.232574 -0.000111 -0.000020 -0.000093
3 C -5.497708 -2.343775 -2.188196 0.000313 0.000033 -0.000138
4 C -6.251220 -0.992557 0.111136 0.000865 0.000535 -0.001147
5 H -7.650140 -2.047334 1.221675 -0.000916 -0.000690 0.001260
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 33730.4 date: Wed Oct 21 21:50:15 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03285E-07
Largest S eigenvalue : 9.02377E-06
Time after variat. SCF: 33745.7
Time prior to 1st pass: 33745.9
Total DFT energy = -952.459827907408
One electron energy = -4146.129116334438
Coulomb energy = 1896.669586214354
Exchange-Corr. energy = -125.855863518913
Nuclear repulsion energy = 1422.855565731589
Numeric. integr. density = 135.999842565903
Total iterative time = 477.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000054 0.000002 -0.000008
2 C -3.104467 -2.097000 -3.232574 -0.000079 0.000004 0.000027
3 C -5.497708 -2.343775 -2.188196 -0.000152 -0.000120 0.000130
4 C -6.251220 -0.992557 0.111136 -0.000844 -0.000621 0.001177
5 H -7.650140 -2.047334 1.201675 0.000958 0.000707 -0.001243
6 C -4.025922 -0.427194 1.694020 0.000000 0.000000 0.000000
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 34511.1 date: Wed Oct 21 22:03:16 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03098E-07
Largest S eigenvalue : 9.02464E-06
Time after variat. SCF: 34526.5
Time prior to 1st pass: 34526.6
Total DFT energy = -952.459799336740
One electron energy = -4146.207451611936
Coulomb energy = 1896.709084983884
Exchange-Corr. energy = -125.855294958700
Nuclear repulsion energy = 1422.893862250012
Numeric. integr. density = 135.999841275081
Total iterative time = 788.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000058 -0.000019 -0.000045
2 C -3.104467 -2.097000 -3.232574 -0.000066 0.000002 -0.000061
3 C -5.497708 -2.343775 -2.188196 0.000200 -0.000010 0.000072
4 C -6.251220 -0.992557 0.111136 -0.001668 -0.000521 -0.000426
5 H -7.650140 -2.047334 1.211675 -0.000260 -0.000058 -0.000120
6 C -4.015922 -0.427194 1.694020 0.006919 0.000392 -0.000549
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 35629.5 date: Wed Oct 21 22:21:54 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03434E-07
Largest S eigenvalue : 9.02313E-06
Time after variat. SCF: 35644.8
Time prior to 1st pass: 35645.0
Total DFT energy = -952.459801297164
One electron energy = -4145.998885827886
Coulomb energy = 1896.602113795887
Exchange-Corr. energy = -125.854086041953
Nuclear repulsion energy = 1422.791056776787
Numeric. integr. density = 135.999844583526
Total iterative time = 799.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000019 0.000016 0.000025
2 C -3.104467 -2.097000 -3.232574 -0.000118 -0.000017 -0.000002
3 C -5.497708 -2.343775 -2.188196 -0.000035 -0.000076 -0.000082
4 C -6.251220 -0.992557 0.111136 0.001746 0.000463 0.000480
5 H -7.650140 -2.047334 1.211675 0.000283 0.000063 0.000142
6 C -4.035922 -0.427194 1.694020 -0.006706 -0.000575 0.000282
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 36746.3 date: Wed Oct 21 22:40:31 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.01869E-07
Largest S eigenvalue : 9.02085E-06
Time after variat. SCF: 36761.7
Time prior to 1st pass: 36761.8
Total DFT energy = -952.459827194422
One electron energy = -4146.118603257242
Coulomb energy = 1896.661208773039
Exchange-Corr. energy = -125.854510616551
Nuclear repulsion energy = 1422.852077906332
Numeric. integr. density = 135.999842444429
Total iterative time = 476.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 -0.000016 -0.000009
2 C -3.104467 -2.097000 -3.232574 -0.000109 0.000007 -0.000052
3 C -5.497708 -2.343775 -2.188196 0.000104 -0.000137 -0.000092
4 C -6.251220 -0.992557 0.111136 -0.000273 -0.000706 -0.000032
5 H -7.650140 -2.047334 1.211675 -0.000123 0.000002 -0.000074
6 C -4.025922 -0.417194 1.694020 0.000558 0.001438 0.000649
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 37555.9 date: Wed Oct 21 22:54:00 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.04687E-07
Largest S eigenvalue : 9.02688E-06
Time after variat. SCF: 37571.1
Time prior to 1st pass: 37571.3
Total DFT energy = -952.459825227080
One electron energy = -4146.085511925410
Coulomb energy = 1896.648841273322
Exchange-Corr. energy = -125.854796644960
Nuclear repulsion energy = 1422.831642069969
Numeric. integr. density = 135.999843443825
Total iterative time = 473.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 0.000013 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000072 -0.000023 -0.000014
3 C -5.497708 -2.343775 -2.188196 0.000059 0.000049 0.000082
4 C -6.251220 -0.992557 0.111136 0.000312 0.000631 0.000056
5 H -7.650140 -2.047334 1.211675 0.000144 0.000001 0.000097
6 C -4.025922 -0.437194 1.694020 -0.000406 -0.001615 -0.000831
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 38355.3 date: Wed Oct 21 23:07:20 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03770E-07
Largest S eigenvalue : 9.06186E-06
Time after variat. SCF: 38370.5
Time prior to 1st pass: 38370.7
Total DFT energy = -952.459806357052
One electron energy = -4146.035649491010
Coulomb energy = 1896.620826360405
Exchange-Corr. energy = -125.854756422073
Nuclear repulsion energy = 1422.809773195626
Numeric. integr. density = 135.999843599494
Total iterative time = 795.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000044 0.000006 0.000004
2 C -3.104467 -2.097000 -3.232574 -0.000226 -0.000063 -0.000064
3 C -5.497708 -2.343775 -2.188196 0.000002 -0.000113 -0.000243
4 C -6.251220 -0.992557 0.111136 -0.000541 -0.000189 -0.001177
5 H -7.650140 -2.047334 1.211675 0.000145 0.000048 0.000103
6 C -4.025922 -0.427194 1.704020 -0.000352 0.000692 0.005701
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 39489.1 date: Wed Oct 21 23:26:14 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02753E-07
Largest S eigenvalue : 8.98747E-06
Time after variat. SCF: 39504.5
Time prior to 1st pass: 39504.7
Total DFT energy = -952.459804666551
One electron energy = -4146.170770075793
Coulomb energy = 1896.690386357965
Exchange-Corr. energy = -125.854616808679
Nuclear repulsion energy = 1422.875195859956
Numeric. integr. density = 135.999842470383
Total iterative time = 792.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000034 -0.000008 -0.000021
2 C -3.104467 -2.097000 -3.232574 0.000032 0.000047 0.000005
3 C -5.497708 -2.343775 -2.188196 0.000173 0.000029 0.000231
4 C -6.251220 -0.992557 0.111136 0.000602 0.000121 0.001211
5 H -7.650140 -2.047334 1.211675 -0.000125 -0.000044 -0.000081
6 C -4.025922 -0.427194 1.684020 0.000480 -0.000856 -0.005803
7 C -1.607418 -0.289979 0.715266 0.000000 0.000000 0.000000
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 40607.6 date: Wed Oct 21 23:44:52 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02294E-07
Largest S eigenvalue : 9.02315E-06
Time after variat. SCF: 40623.0
Time prior to 1st pass: 40623.2
Total DFT energy = -952.459803119921
One electron energy = -4146.124782911167
Coulomb energy = 1896.664813663940
Exchange-Corr. energy = -125.854277611789
Nuclear repulsion energy = 1422.854443739096
Numeric. integr. density = 135.999844215133
Total iterative time = 793.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000070 -0.000025 -0.000021
2 C -3.104467 -2.097000 -3.232574 -0.000174 -0.000117 -0.000227
3 C -5.497708 -2.343775 -2.188196 0.000126 -0.000034 -0.000155
4 C -6.251220 -0.992557 0.111136 -0.000271 -0.000062 0.000049
5 H -7.650140 -2.047334 1.211675 0.000017 -0.000017 -0.000013
6 C -4.025922 -0.427194 1.694020 -0.002871 -0.000266 0.000511
7 C -1.597418 -0.289979 0.715266 0.006318 0.000753 -0.000517
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 41748.1 date: Thu Oct 22 00:03:53 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.04219E-07
Largest S eigenvalue : 9.02476E-06
Time after variat. SCF: 41763.3
Time prior to 1st pass: 41763.5
Total DFT energy = -952.459801451716
One electron energy = -4146.081868034870
Coulomb energy = 1896.646576776358
Exchange-Corr. energy = -125.855110214632
Nuclear repulsion energy = 1422.830600021429
Numeric. integr. density = 135.999841676226
Total iterative time = 796.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000008 0.000022 0.000002
2 C -3.104467 -2.097000 -3.232574 -0.000017 0.000103 0.000169
3 C -5.497708 -2.343775 -2.188196 0.000047 -0.000050 0.000143
4 C -6.251220 -0.992557 0.111136 0.000317 -0.000013 -0.000025
5 H -7.650140 -2.047334 1.211675 0.000003 0.000021 0.000035
6 C -4.025922 -0.427194 1.694020 0.003122 0.000091 -0.000755
7 C -1.617418 -0.289979 0.715266 -0.006547 -0.000808 0.000527
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 42902.7 date: Thu Oct 22 00:23:07 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09096E-07
Largest S eigenvalue : 9.02862E-06
Time after variat. SCF: 42917.9
Time prior to 1st pass: 42918.1
Total DFT energy = -952.459825609584
One electron energy = -4146.102724830507
Coulomb energy = 1896.656899285809
Exchange-Corr. energy = -125.854416446099
Nuclear repulsion energy = 1422.840416381212
Numeric. integr. density = 135.999843107919
Total iterative time = 478.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000052 0.000022 -0.000045
2 C -3.104467 -2.097000 -3.232574 -0.000232 -0.000048 -0.000237
3 C -5.497708 -2.343775 -2.188196 0.000106 -0.000052 -0.000036
4 C -6.251220 -0.992557 0.111136 -0.000036 0.000006 0.000038
5 H -7.650140 -2.047334 1.211675 -0.000027 0.000000 0.000002
6 C -4.025922 -0.427194 1.694020 -0.000111 -0.000700 -0.000187
7 C -1.607418 -0.279979 0.715266 0.000679 0.001680 0.001266
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 43755.7 date: Thu Oct 22 00:37:20 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.75132E-08
Largest S eigenvalue : 9.02028E-06
Time after variat. SCF: 43771.0
Time prior to 1st pass: 43771.1
Total DFT energy = -952.459825104925
One electron energy = -4146.101286691018
Coulomb energy = 1896.653028841315
Exchange-Corr. energy = -125.854887745770
Nuclear repulsion energy = 1422.843320490549
Numeric. integr. density = 135.999842738728
Total iterative time = 477.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000026 -0.000024 0.000027
2 C -3.104467 -2.097000 -3.232574 0.000046 0.000032 0.000176
3 C -5.497708 -2.343775 -2.188196 0.000061 -0.000034 0.000025
4 C -6.251220 -0.992557 0.111136 0.000077 -0.000079 -0.000011
5 H -7.650140 -2.047334 1.211675 0.000047 0.000003 0.000018
6 C -4.025922 -0.427194 1.694020 0.000261 0.000518 -0.000000
7 C -1.607418 -0.299979 0.715266 -0.000858 -0.001749 -0.001338
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 44581.5 date: Thu Oct 22 00:51:06 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.01781E-07
Largest S eigenvalue : 9.00173E-06
Time after variat. SCF: 44596.8
Time prior to 1st pass: 44596.9
Total DFT energy = -952.459804223683
One electron energy = -4146.069946757276
Coulomb energy = 1896.638812108626
Exchange-Corr. energy = -125.854688127211
Nuclear repulsion energy = 1422.826018552178
Numeric. integr. density = 135.999842882623
Total iterative time = 789.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000023 -0.000025 -0.000041
2 C -3.104467 -2.097000 -3.232574 -0.000370 -0.000169 -0.000279
3 C -5.497708 -2.343775 -2.188196 0.000224 -0.000012 -0.000042
4 C -6.251220 -0.992557 0.111136 -0.000000 -0.000045 0.000270
5 H -7.650140 -2.047334 1.211675 -0.000047 -0.000013 -0.000012
6 C -4.025922 -0.427194 1.694020 0.000763 -0.000239 -0.001655
7 C -1.607418 -0.289979 0.725266 -0.000602 0.001235 0.006065
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 45747.8 date: Thu Oct 22 01:10:32 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.04760E-07
Largest S eigenvalue : 9.04840E-06
Time after variat. SCF: 45763.1
Time prior to 1st pass: 45763.3
Total DFT energy = -952.459803260582
One electron energy = -4146.136199029641
Coulomb energy = 1896.672274072662
Exchange-Corr. energy = -125.854687172523
Nuclear repulsion energy = 1422.858808868921
Numeric. integr. density = 135.999842927575
Total iterative time = 795.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000055 0.000023 0.000023
2 C -3.104467 -2.097000 -3.232574 0.000183 0.000157 0.000223
3 C -5.497708 -2.343775 -2.188196 -0.000053 -0.000074 0.000030
4 C -6.251220 -0.992557 0.111136 0.000038 -0.000029 -0.000249
5 H -7.650140 -2.047334 1.211675 0.000067 0.000016 0.000034
6 C -4.025922 -0.427194 1.694020 -0.000598 0.000061 0.001465
7 C -1.607418 -0.289979 0.705266 0.000449 -0.001322 -0.006199
8 C -1.166247 -1.017694 -1.860370 0.000000 0.000000 0.000000
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 46889.8 date: Thu Oct 22 01:29:34 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.04595E-07
Largest S eigenvalue : 9.01583E-06
Time after variat. SCF: 46905.0
Time prior to 1st pass: 46905.1
Total DFT energy = -952.459803013480
One electron energy = -4146.127024683849
Coulomb energy = 1896.666430729879
Exchange-Corr. energy = -125.854393237896
Nuclear repulsion energy = 1422.855184178386
Numeric. integr. density = 135.999841061429
Total iterative time = 798.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.000054 0.000025 0.000026
2 C -3.104467 -2.097000 -3.232574 -0.002145 -0.000871 -0.001207
3 C -5.497708 -2.343775 -2.188196 -0.000546 -0.000246 0.000117
4 C -6.251220 -0.992557 0.111136 -0.000013 -0.000134 -0.000165
5 H -7.650140 -2.047334 1.211675 0.000011 0.000018 0.000018
6 C -4.025922 -0.427194 1.694020 -0.000045 -0.000002 0.000373
7 C -1.607418 -0.289979 0.715266 -0.000982 -0.000090 0.000251
8 C -1.156247 -1.017694 -1.860370 0.006171 0.001609 0.000042
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 48058.0 date: Thu Oct 22 01:49:03 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.01954E-07
Largest S eigenvalue : 9.03132E-06
Time after variat. SCF: 48073.3
Time prior to 1st pass: 48073.4
Total DFT energy = -952.459805479928
One electron energy = -4146.079534109412
Coulomb energy = 1896.644837340071
Exchange-Corr. energy = -125.854992124376
Nuclear repulsion energy = 1422.829883413789
Numeric. integr. density = 135.999844855744
Total iterative time = 797.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000134 -0.000029 -0.000046
2 C -3.104467 -2.097000 -3.232574 0.001997 0.000889 0.001189
3 C -5.497708 -2.343775 -2.188196 0.000719 0.000163 -0.000130
4 C -6.251220 -0.992557 0.111136 0.000055 0.000059 0.000187
5 H -7.650140 -2.047334 1.211675 0.000009 -0.000015 0.000004
6 C -4.025922 -0.427194 1.694020 0.000202 -0.000178 -0.000570
7 C -1.607418 -0.289979 0.715266 0.000796 0.000020 -0.000318
8 C -1.176247 -1.017694 -1.860370 -0.005921 -0.001596 -0.000169
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 49232.8 date: Thu Oct 22 02:08:37 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.78805E-08
Largest S eigenvalue : 9.09069E-06
Time after variat. SCF: 49248.1
Time prior to 1st pass: 49248.3
Total DFT energy = -952.459825272938
One electron energy = -4146.135432766883
Coulomb energy = 1896.671890315170
Exchange-Corr. energy = -125.854550510092
Nuclear repulsion energy = 1422.858267688867
Numeric. integr. density = 135.999842507901
Total iterative time = 794.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000157 -0.000019 -0.000175
2 C -3.104467 -2.097000 -3.232574 -0.000761 -0.001062 -0.000763
3 C -5.497708 -2.343775 -2.188196 -0.000195 0.000026 0.000061
4 C -6.251220 -0.992557 0.111136 -0.000052 -0.000075 -0.000119
5 H -7.650140 -2.047334 1.211675 0.000018 0.000002 0.000012
6 C -4.025922 -0.427194 1.694020 0.000166 0.000063 -0.000011
7 C -1.607418 -0.289979 0.715266 -0.000175 -0.000650 -0.000611
8 C -1.166247 -1.007694 -1.860370 0.001693 0.001820 0.001758
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 50418.6 date: Thu Oct 22 02:28:23 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.08909E-07
Largest S eigenvalue : 8.95790E-06
Time after variat. SCF: 50433.9
Time prior to 1st pass: 50434.1
Total DFT energy = -952.459825384560
One electron energy = -4146.068893270139
Coulomb energy = 1896.638327678291
Exchange-Corr. energy = -125.854788580657
Nuclear repulsion energy = 1422.825528787945
Numeric. integr. density = 135.999843397932
Total iterative time = 792.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.000080 0.000016 0.000159
2 C -3.104467 -2.097000 -3.232574 0.000591 0.001049 0.000717
3 C -5.497708 -2.343775 -2.188196 0.000364 -0.000111 -0.000069
4 C -6.251220 -0.992557 0.111136 0.000093 0.000000 0.000139
5 H -7.650140 -2.047334 1.211675 0.000003 0.000002 0.000008
6 C -4.025922 -0.427194 1.694020 -0.000012 -0.000243 -0.000187
7 C -1.607418 -0.289979 0.715266 -0.000010 0.000585 0.000537
8 C -1.166247 -1.027694 -1.860370 -0.001499 -0.001800 -0.001813
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 51582.8 date: Thu Oct 22 02:47:47 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.04990E-07
Largest S eigenvalue : 9.01014E-06
Time after variat. SCF: 51598.2
Time prior to 1st pass: 51598.4
Total DFT energy = -952.459805038614
One electron energy = -4146.171338970791
Coulomb energy = 1896.691282481528
Exchange-Corr. energy = -125.854570632657
Nuclear repulsion energy = 1422.874822083306
Numeric. integr. density = 135.999842849206
Total iterative time = 792.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000325 -0.000226 -0.000348
2 C -3.104467 -2.097000 -3.232574 -0.000725 -0.000632 -0.001748
3 C -5.497708 -2.343775 -2.188196 -0.000116 -0.000051 0.000259
4 C -6.251220 -0.992557 0.111136 -0.000127 -0.000085 -0.000161
5 H -7.650140 -2.047334 1.211675 0.000023 0.000007 0.000017
6 C -4.025922 -0.427194 1.694020 0.000412 -0.000073 -0.000078
7 C -1.607418 -0.289979 0.715266 0.000114 -0.000651 -0.002443
8 C -1.166247 -1.017694 -1.850370 0.000199 0.001808 0.005920
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 52739.6 date: Thu Oct 22 03:07:04 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.01586E-07
Largest S eigenvalue : 9.03843E-06
Time after variat. SCF: 52754.9
Time prior to 1st pass: 52755.1
Total DFT energy = -952.459804645333
One electron energy = -4146.034692049705
Coulomb energy = 1896.619770159203
Exchange-Corr. energy = -125.854804651652
Nuclear repulsion energy = 1422.809921896821
Numeric. integr. density = 135.999843122292
Total iterative time = 790.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.000249 0.000228 0.000334
2 C -3.104467 -2.097000 -3.232574 0.000563 0.000632 0.001696
3 C -5.497708 -2.343775 -2.188196 0.000285 -0.000034 -0.000271
4 C -6.251220 -0.992557 0.111136 0.000167 0.000010 0.000183
5 H -7.650140 -2.047334 1.211675 -0.000001 -0.000003 0.000005
6 C -4.025922 -0.427194 1.694020 -0.000252 -0.000108 -0.000116
7 C -1.607418 -0.289979 0.715266 -0.000282 0.000554 0.002294
8 C -1.166247 -1.017694 -1.870370 -0.000014 -0.001766 -0.005898
9 O 1.157706 -0.646308 -3.004483 0.000000 0.000000 0.000000
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 53922.6 date: Thu Oct 22 03:26:47 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03230E-07
Largest S eigenvalue : 9.02424E-06
Time after variat. SCF: 53937.9
Time prior to 1st pass: 53938.1
Total DFT energy = -952.459806148156
One electron energy = -4146.032487171774
Coulomb energy = 1896.618092947579
Exchange-Corr. energy = -125.854861211677
Nuclear repulsion energy = 1422.809449287716
Numeric. integr. density = 135.999843750636
Total iterative time = 474.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000041 0.000015 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000587 -0.000078 0.000271
3 C -5.497708 -2.343775 -2.188196 0.000184 -0.000049 -0.000082
4 C -6.251220 -0.992557 0.111136 0.000072 -0.000091 0.000020
5 H -7.650140 -2.047334 1.211675 0.000007 0.000007 0.000006
6 C -4.025922 -0.427194 1.694020 0.000055 -0.000127 -0.000257
7 C -1.607418 -0.289979 0.715266 -0.000226 -0.000039 0.000059
8 C -1.166247 -1.017694 -1.860370 -0.001797 -0.000286 0.000699
9 O 1.167706 -0.646308 -3.004483 0.005435 0.001369 0.000487
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 54780.7 date: Thu Oct 22 03:41:05 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03304E-07
Largest S eigenvalue : 9.02305E-06
Time after variat. SCF: 54796.0
Time prior to 1st pass: 54796.2
Total DFT energy = -952.459803876188
One electron energy = -4146.174721511745
Coulomb energy = 1896.693455226699
Exchange-Corr. energy = -125.854517232903
Nuclear repulsion energy = 1422.875979641761
Numeric. integr. density = 135.999842148815
Total iterative time = 475.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000042 -0.000022 -0.000013
2 C -3.104467 -2.097000 -3.232574 0.000405 0.000068 -0.000331
3 C -5.497708 -2.343775 -2.188196 -0.000016 -0.000037 0.000070
4 C -6.251220 -0.992557 0.111136 -0.000032 0.000015 -0.000000
5 H -7.650140 -2.047334 1.211675 0.000013 -0.000004 0.000016
6 C -4.025922 -0.427194 1.694020 0.000102 -0.000053 0.000062
7 C -1.607418 -0.289979 0.715266 0.000042 -0.000030 -0.000130
8 C -1.166247 -1.017694 -1.860370 0.002072 0.000325 -0.000778
9 O 1.147706 -0.646308 -3.004483 -0.005656 -0.001443 -0.000264
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 55643.2 date: Thu Oct 22 03:55:28 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03254E-07
Largest S eigenvalue : 9.02392E-06
Time after variat. SCF: 55658.4
Time prior to 1st pass: 55658.6
Total DFT energy = -952.459829254087
One electron energy = -4146.151679608659
Coulomb energy = 1896.679022973100
Exchange-Corr. energy = -125.855239751366
Nuclear repulsion energy = 1422.868067132838
Numeric. integr. density = 135.999842736589
Total iterative time = 473.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000048 -0.000023 0.000021
2 C -3.104467 -2.097000 -3.232574 -0.000263 -0.000027 0.000112
3 C -5.497708 -2.343775 -2.188196 0.000116 -0.000024 -0.000030
4 C -6.251220 -0.992557 0.111136 0.000056 -0.000090 0.000022
5 H -7.650140 -2.047334 1.211675 0.000003 0.000006 0.000011
6 C -4.025922 -0.427194 1.694020 0.000021 -0.000139 -0.000210
7 C -1.607418 -0.289979 0.715266 0.000036 -0.000047 -0.000099
8 C -1.166247 -1.017694 -1.860370 -0.000255 -0.000263 -0.000159
9 O 1.157706 -0.636308 -3.004483 0.001263 0.000939 0.000853
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 56510.7 date: Thu Oct 22 04:09:55 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03276E-07
Largest S eigenvalue : 9.02315E-06
Time after variat. SCF: 56526.1
Time prior to 1st pass: 56526.2
Total DFT energy = -952.459828281872
One electron energy = -4146.052584011892
Coulomb energy = 1896.631174764800
Exchange-Corr. energy = -125.854103110142
Nuclear repulsion energy = 1422.815684075361
Numeric. integr. density = 135.999843148940
Total iterative time = 479.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000035 0.000018 -0.000042
2 C -3.104467 -2.097000 -3.232574 0.000075 0.000011 -0.000171
3 C -5.497708 -2.343775 -2.188196 0.000057 -0.000061 0.000016
4 C -6.251220 -0.992557 0.111136 -0.000014 0.000013 -0.000001
5 H -7.650140 -2.047334 1.211675 0.000017 -0.000002 0.000011
6 C -4.025922 -0.427194 1.694020 0.000135 -0.000041 0.000015
7 C -1.607418 -0.289979 0.715266 -0.000219 -0.000023 0.000027
8 C -1.166247 -1.017694 -1.860370 0.000465 0.000294 0.000117
9 O 1.157706 -0.656308 -3.004483 -0.001482 -0.001041 -0.000716
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 57366.5 date: Thu Oct 22 04:24:11 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03297E-07
Largest S eigenvalue : 9.02297E-06
Time after variat. SCF: 57381.9
Time prior to 1st pass: 57382.0
Total DFT energy = -952.459817491545
One electron energy = -4146.414950340304
Coulomb energy = 1896.810545714202
Exchange-Corr. energy = -125.857359450484
Nuclear repulsion energy = 1423.001946585041
Numeric. integr. density = 135.999841885112
Total iterative time = 790.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000061 0.000018 0.000003
2 C -3.104467 -2.097000 -3.232574 -0.000185 0.000015 0.000149
3 C -5.497708 -2.343775 -2.188196 0.000049 -0.000071 -0.000016
4 C -6.251220 -0.992557 0.111136 0.000040 -0.000042 -0.000003
5 H -7.650140 -2.047334 1.211675 0.000006 0.000003 0.000014
6 C -4.025922 -0.427194 1.694020 0.000008 -0.000107 -0.000172
7 C -1.607418 -0.289979 0.715266 0.000329 0.000058 -0.000192
8 C -1.166247 -1.017694 -1.860370 0.000611 -0.000198 -0.001350
9 O 1.157706 -0.646308 -2.994483 0.000212 0.000708 0.003305
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 58537.0 date: Thu Oct 22 04:43:42 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03236E-07
Largest S eigenvalue : 9.02429E-06
Time after variat. SCF: 58552.2
Time prior to 1st pass: 58552.4
Total DFT energy = -952.459818855750
One electron energy = -4145.790530648168
Coulomb energy = 1896.500214718311
Exchange-Corr. energy = -125.851984247520
Nuclear repulsion energy = 1422.682481321627
Numeric. integr. density = 135.999843949204
Total iterative time = 800.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000022 -0.000024 -0.000025
2 C -3.104467 -2.097000 -3.232574 -0.000004 -0.000029 -0.000208
3 C -5.497708 -2.343775 -2.188196 0.000122 -0.000014 0.000003
4 C -6.251220 -0.992557 0.111136 0.000000 -0.000033 0.000026
5 H -7.650140 -2.047334 1.211675 0.000014 0.000000 0.000008
6 C -4.025922 -0.427194 1.694020 0.000150 -0.000073 -0.000022
7 C -1.607418 -0.289979 0.715266 -0.000509 -0.000128 0.000118
8 C -1.166247 -1.017694 -1.860370 -0.000384 0.000228 0.001302
9 O 1.157706 -0.646308 -3.014483 -0.000426 -0.000788 -0.003143
10 C 3.130674 0.152736 -1.668213 0.000000 0.000000 0.000000
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 59714.7 date: Thu Oct 22 05:03:19 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00289E-07
Largest S eigenvalue : 9.03458E-06
Time after variat. SCF: 59729.9
Time prior to 1st pass: 59730.0
Total DFT energy = -952.459800898021
One electron energy = -4146.005549172013
Coulomb energy = 1896.611608822617
Exchange-Corr. energy = -125.854460373990
Nuclear repulsion energy = 1422.788599825365
Numeric. integr. density = 135.999843849146
Total iterative time = 789.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000020 0.000007 0.000002
2 C -3.104467 -2.097000 -3.232574 -0.000150 0.000003 -0.000001
3 C -5.497708 -2.343775 -2.188196 0.000099 -0.000058 -0.000041
4 C -6.251220 -0.992557 0.111136 -0.000016 -0.000032 -0.000026
5 H -7.650140 -2.047334 1.211675 0.000018 0.000004 0.000012
6 C -4.025922 -0.427194 1.694020 0.000091 -0.000066 -0.000048
7 C -1.607418 -0.289979 0.715266 -0.000062 -0.000042 -0.000097
8 C -1.166247 -1.017694 -1.860370 -0.000538 -0.000196 -0.000134
9 O 1.157706 -0.646308 -3.004483 -0.002341 -0.000645 -0.000580
10 C 3.140674 0.152736 -1.668213 0.006677 0.001438 -0.000560
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 60917.8 date: Thu Oct 22 05:23:22 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.06377E-07
Largest S eigenvalue : 9.01251E-06
Time after variat. SCF: 60933.9
Time prior to 1st pass: 60934.0
Total DFT energy = -952.459801315734
One electron energy = -4146.200950227024
Coulomb energy = 1896.699592856540
Exchange-Corr. energy = -125.854919085661
Nuclear repulsion energy = 1422.896475140412
Numeric. integr. density = 135.999842210140
Total iterative time = 793.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000058 -0.000011 -0.000022
2 C -3.104467 -2.097000 -3.232574 -0.000038 -0.000017 -0.000059
3 C -5.497708 -2.343775 -2.188196 0.000071 -0.000028 0.000028
4 C -6.251220 -0.992557 0.111136 0.000055 -0.000043 0.000047
5 H -7.650140 -2.047334 1.211675 0.000002 -0.000000 0.000010
6 C -4.025922 -0.427194 1.694020 0.000065 -0.000113 -0.000146
7 C -1.607418 -0.289979 0.715266 -0.000119 -0.000027 0.000026
8 C -1.166247 -1.017694 -1.860370 0.000758 0.000228 0.000090
9 O 1.157706 -0.646308 -3.004483 0.002171 0.000576 0.000761
10 C 3.120674 0.152736 -1.668213 -0.006612 -0.000987 0.000149
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 62077.5 date: Thu Oct 22 05:42:42 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.15978E-07
Largest S eigenvalue : 8.97723E-06
Time after variat. SCF: 62092.8
Time prior to 1st pass: 62093.0
Total DFT energy = -952.459820202252
One electron energy = -4146.096818912265
Coulomb energy = 1896.654459642290
Exchange-Corr. energy = -125.855015841893
Nuclear repulsion energy = 1422.837554909617
Numeric. integr. density = 135.999844673616
Total iterative time = 483.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000026 -0.000006 -0.000009
2 C -3.104467 -2.097000 -3.232574 -0.000114 -0.000015 -0.000077
3 C -5.497708 -2.343775 -2.188196 0.000058 -0.000046 -0.000009
4 C -6.251220 -0.992557 0.111136 0.000004 -0.000018 0.000014
5 H -7.650140 -2.047334 1.211675 0.000011 -0.000002 0.000012
6 C -4.025922 -0.427194 1.694020 0.000105 -0.000085 -0.000047
7 C -1.607418 -0.289979 0.715266 -0.000103 -0.000042 -0.000010
8 C -1.166247 -1.017694 -1.860370 -0.000052 0.000012 0.000003
9 O 1.157706 -0.646308 -3.004483 -0.000784 -0.000818 -0.000405
10 C 3.130674 0.162736 -1.668213 0.001246 0.002336 0.000835
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 62949.9 date: Thu Oct 22 05:57:15 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.21076E-08
Largest S eigenvalue : 9.07269E-06
Time after variat. SCF: 62965.0
Time prior to 1st pass: 62965.2
Total DFT energy = -952.459825090330
One electron energy = -4146.107363915552
Coulomb energy = 1896.655668784368
Exchange-Corr. energy = -125.854305712125
Nuclear repulsion energy = 1422.846175752979
Numeric. integr. density = 135.999841302086
Total iterative time = 477.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000051 0.000003 -0.000012
2 C -3.104467 -2.097000 -3.232574 -0.000073 0.000000 0.000014
3 C -5.497708 -2.343775 -2.188196 0.000107 -0.000040 -0.000002
4 C -6.251220 -0.992557 0.111136 0.000036 -0.000055 0.000010
5 H -7.650140 -2.047334 1.211675 0.000009 0.000005 0.000010
6 C -4.025922 -0.427194 1.694020 0.000051 -0.000094 -0.000141
7 C -1.607418 -0.289979 0.715266 -0.000085 -0.000027 -0.000056
8 C -1.166247 -1.017694 -1.860370 0.000266 0.000017 -0.000046
9 O 1.157706 -0.646308 -3.004483 0.000561 0.000717 0.000540
10 C 3.130674 0.142736 -1.668213 -0.001198 -0.001869 -0.001153
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 63840.1 date: Thu Oct 22 06:12:05 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00500E-07
Largest S eigenvalue : 9.05279E-06
Time after variat. SCF: 63855.4
Time prior to 1st pass: 63855.5
Total DFT energy = -952.459804257923
One electron energy = -4146.182755053892
Coulomb energy = 1896.697435195296
Exchange-Corr. energy = -125.854648176954
Nuclear repulsion energy = 1422.880163777627
Numeric. integr. density = 135.999844230246
Total iterative time = 796.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000041 0.000006 0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000154 -0.000052 -0.000131
3 C -5.497708 -2.343775 -2.188196 0.000129 -0.000039 -0.000050
4 C -6.251220 -0.992557 0.111136 -0.000030 -0.000004 0.000016
5 H -7.650140 -2.047334 1.211675 0.000020 -0.000003 0.000008
6 C -4.025922 -0.427194 1.694020 0.000188 -0.000061 -0.000075
7 C -1.607418 -0.289979 0.715266 -0.000213 -0.000049 -0.000013
8 C -1.166247 -1.017694 -1.860370 0.000243 0.000094 0.000157
9 O 1.157706 -0.646308 -3.004483 -0.001223 -0.000618 -0.001668
10 C 3.130674 0.152736 -1.658213 -0.000324 0.001215 0.006162
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 65025.8 date: Thu Oct 22 06:31:50 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.06089E-07
Largest S eigenvalue : 8.99508E-06
Time after variat. SCF: 65041.1
Time prior to 1st pass: 65041.3
Total DFT energy = -952.459801665482
One electron energy = -4146.023479165149
Coulomb energy = 1896.613763450905
Exchange-Corr. energy = -125.854724594413
Nuclear repulsion energy = 1422.804638643175
Numeric. integr. density = 135.999841646443
Total iterative time = 809.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 -0.000010 -0.000032
2 C -3.104467 -2.097000 -3.232574 -0.000037 0.000036 0.000069
3 C -5.497708 -2.343775 -2.188196 0.000039 -0.000047 0.000038
4 C -6.251220 -0.992557 0.111136 0.000071 -0.000070 0.000007
5 H -7.650140 -2.047334 1.211675 0.000001 0.000007 0.000013
6 C -4.025922 -0.427194 1.694020 -0.000030 -0.000117 -0.000116
7 C -1.607418 -0.289979 0.715266 0.000024 -0.000020 -0.000055
8 C -1.166247 -1.017694 -1.860370 -0.000027 -0.000065 -0.000202
9 O 1.157706 -0.646308 -3.004483 0.001018 0.000533 0.001814
10 C 3.130674 0.152736 -1.678213 0.000378 -0.000731 -0.006404
11 C 5.397233 0.415247 -3.027011 0.000000 0.000000 0.000000
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 66245.9 date: Thu Oct 22 06:52:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.05077E-07
Largest S eigenvalue : 9.02306E-06
Time after variat. SCF: 66261.1
Time prior to 1st pass: 66261.3
Total DFT energy = -952.459802786597
One electron energy = -4145.971262285088
Coulomb energy = 1896.588951171214
Exchange-Corr. energy = -125.854694182400
Nuclear repulsion energy = 1422.777202509677
Numeric. integr. density = 135.999843183721
Total iterative time = 794.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000041 -0.000005 -0.000021
2 C -3.104467 -2.097000 -3.232574 -0.000054 0.000001 -0.000009
3 C -5.497708 -2.343775 -2.188196 0.000051 -0.000045 0.000017
4 C -6.251220 -0.992557 0.111136 0.000036 -0.000042 0.000022
5 H -7.650140 -2.047334 1.211675 0.000010 0.000003 0.000009
6 C -4.025922 -0.427194 1.694020 0.000060 -0.000096 -0.000101
7 C -1.607418 -0.289979 0.715266 -0.000102 -0.000029 -0.000021
8 C -1.166247 -1.017694 -1.860370 0.000137 0.000002 -0.000053
9 O 1.157706 -0.646308 -3.004483 -0.000802 -0.000228 0.000041
10 C 3.130674 0.152736 -1.668213 -0.002062 0.000020 0.000523
11 C 5.407233 0.415247 -3.027011 0.006439 0.001243 0.000335
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 67464.1 date: Thu Oct 22 07:12:29 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.01502E-07
Largest S eigenvalue : 9.02405E-06
Time after variat. SCF: 67479.3
Time prior to 1st pass: 67479.5
Total DFT energy = -952.459801578359
One electron energy = -4146.235294300257
Coulomb energy = 1896.722338368445
Exchange-Corr. energy = -125.854686506646
Nuclear repulsion energy = 1422.907840860099
Numeric. integr. density = 135.999842759733
Total iterative time = 812.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 0.000002 0.000001
2 C -3.104467 -2.097000 -3.232574 -0.000134 -0.000016 -0.000052
3 C -5.497708 -2.343775 -2.188196 0.000117 -0.000041 -0.000030
4 C -6.251220 -0.992557 0.111136 0.000002 -0.000033 0.000001
5 H -7.650140 -2.047334 1.211675 0.000011 0.000001 0.000013
6 C -4.025922 -0.427194 1.694020 0.000097 -0.000083 -0.000090
7 C -1.607418 -0.289979 0.715266 -0.000077 -0.000040 -0.000051
8 C -1.166247 -1.017694 -1.860370 0.000077 0.000027 0.000009
9 O 1.157706 -0.646308 -3.004483 0.000579 0.000135 0.000095
10 C 3.130674 0.152736 -1.668213 0.002194 0.000463 -0.000879
11 C 5.387233 0.415247 -3.027011 -0.006447 -0.001471 -0.000060
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 68674.4 date: Thu Oct 22 07:32:39 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.84391E-08
Largest S eigenvalue : 9.04522E-06
Time after variat. SCF: 68689.6
Time prior to 1st pass: 68689.8
Total DFT energy = -952.459826371036
One electron energy = -4146.118950403440
Coulomb energy = 1896.664748210721
Exchange-Corr. energy = -125.854822278508
Nuclear repulsion energy = 1422.849198100192
Numeric. integr. density = 135.999843135204
Total iterative time = 476.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000001 -0.000016
2 C -3.104467 -2.097000 -3.232574 -0.000101 0.000006 -0.000037
3 C -5.497708 -2.343775 -2.188196 0.000072 -0.000046 -0.000001
4 C -6.251220 -0.992557 0.111136 0.000022 -0.000035 0.000011
5 H -7.650140 -2.047334 1.211675 0.000012 0.000002 0.000011
6 C -4.025922 -0.427194 1.694020 0.000064 -0.000093 -0.000083
7 C -1.607418 -0.289979 0.715266 -0.000102 -0.000038 -0.000019
8 C -1.166247 -1.017694 -1.860370 0.000097 0.000028 -0.000043
9 O 1.157706 -0.646308 -3.004483 -0.000358 -0.000061 0.000088
10 C 3.130674 0.152736 -1.668213 -0.000080 -0.000452 -0.000252
11 C 5.397233 0.425247 -3.027011 0.001376 0.001650 0.001439
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 69568.0 date: Thu Oct 22 07:47:33 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.08825E-07
Largest S eigenvalue : 9.00342E-06
Time after variat. SCF: 69583.3
Time prior to 1st pass: 69583.5
Total DFT energy = -952.459823783325
One electron energy = -4146.085555594631
Coulomb energy = 1896.645474262180
Exchange-Corr. energy = -125.854482321438
Nuclear repulsion energy = 1422.834739870565
Numeric. integr. density = 135.999842776773
Total iterative time = 475.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000003 -0.000006
2 C -3.104467 -2.097000 -3.232574 -0.000090 -0.000023 -0.000028
3 C -5.497708 -2.343775 -2.188196 0.000091 -0.000042 -0.000010
4 C -6.251220 -0.992557 0.111136 0.000018 -0.000036 0.000015
5 H -7.650140 -2.047334 1.211675 0.000010 0.000001 0.000011
6 C -4.025922 -0.427194 1.694020 0.000092 -0.000086 -0.000103
7 C -1.607418 -0.289979 0.715266 -0.000089 -0.000031 -0.000044
8 C -1.166247 -1.017694 -1.860370 0.000121 0.000003 0.000002
9 O 1.157706 -0.646308 -3.004483 0.000127 -0.000039 0.000042
10 C 3.130674 0.152736 -1.668213 0.000145 0.000926 -0.000051
11 C 5.397233 0.405247 -3.027011 -0.001377 -0.001899 -0.001273
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 70433.8 date: Thu Oct 22 08:01:58 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03616E-07
Largest S eigenvalue : 8.99770E-06
Time after variat. SCF: 70449.0
Time prior to 1st pass: 70449.2
Total DFT energy = -952.459796912443
One electron energy = -4146.310249168257
Coulomb energy = 1896.758242388208
Exchange-Corr. energy = -125.855558001544
Nuclear repulsion energy = 1422.947767869149
Numeric. integr. density = 135.999841883053
Total iterative time = 477.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000033 0.000000 -0.000010
2 C -3.104467 -2.097000 -3.232574 -0.000087 -0.000008 -0.000027
3 C -5.497708 -2.343775 -2.188196 0.000070 -0.000050 -0.000008
4 C -6.251220 -0.992557 0.111136 0.000020 -0.000032 0.000013
5 H -7.650140 -2.047334 1.211675 0.000003 -0.000003 0.000017
6 C -4.025922 -0.427194 1.694020 0.000066 -0.000090 -0.000079
7 C -1.607418 -0.289979 0.715266 -0.000052 -0.000035 -0.000057
8 C -1.166247 -1.017694 -1.860370 0.000103 0.000003 -0.000056
9 O 1.157706 -0.646308 -3.004483 -0.000329 -0.000060 0.000326
10 C 3.130674 0.152736 -1.668213 0.001182 0.000258 -0.002002
11 C 5.397233 0.415247 -3.017011 0.000187 0.001228 0.007177
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 71326.5 date: Thu Oct 22 08:16:51 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02960E-07
Largest S eigenvalue : 9.04890E-06
Time after variat. SCF: 71341.9
Time prior to 1st pass: 71342.1
Total DFT energy = -952.459798518572
One electron energy = -4145.895425049022
Coulomb energy = 1896.552548717708
Exchange-Corr. energy = -125.853781027853
Nuclear repulsion energy = 1422.736858840595
Numeric. integr. density = 135.999844069155
Total iterative time = 472.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000044 -0.000004 -0.000012
2 C -3.104467 -2.097000 -3.232574 -0.000104 -0.000009 -0.000039
3 C -5.497708 -2.343775 -2.188196 0.000095 -0.000036 -0.000003
4 C -6.251220 -0.992557 0.111136 0.000021 -0.000040 0.000014
5 H -7.650140 -2.047334 1.211675 0.000020 0.000007 0.000005
6 C -4.025922 -0.427194 1.694020 0.000091 -0.000088 -0.000105
7 C -1.607418 -0.289979 0.715266 -0.000135 -0.000033 -0.000006
8 C -1.166247 -1.017694 -1.860370 0.000116 0.000027 0.000011
9 O 1.157706 -0.646308 -3.004483 0.000096 -0.000038 -0.000195
10 C 3.130674 0.152736 -1.668213 -0.001087 0.000220 0.001688
11 C 5.397233 0.415247 -3.037011 -0.000202 -0.001506 -0.007112
12 C 7.540438 1.211216 -1.793131 0.000000 0.000000 0.000000
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 72236.6 date: Thu Oct 22 08:32:01 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02545E-07
Largest S eigenvalue : 9.04847E-06
Time after variat. SCF: 72251.6
Time prior to 1st pass: 72251.8
Total DFT energy = -952.459797794107
One electron energy = -4145.867295721000
Coulomb energy = 1896.536092870162
Exchange-Corr. energy = -125.853714191939
Nuclear repulsion energy = 1422.725119248671
Numeric. integr. density = 135.999843807073
Total iterative time = 476.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000035 -0.000005 -0.000013
2 C -3.104467 -2.097000 -3.232574 -0.000094 -0.000003 -0.000023
3 C -5.497708 -2.343775 -2.188196 0.000087 -0.000044 -0.000016
4 C -6.251220 -0.992557 0.111136 0.000016 -0.000037 0.000012
5 H -7.650140 -2.047334 1.211675 0.000009 0.000001 0.000013
6 C -4.025922 -0.427194 1.694020 0.000103 -0.000084 -0.000095
7 C -1.607418 -0.289979 0.715266 -0.000085 -0.000039 -0.000052
8 C -1.166247 -1.017694 -1.860370 0.000107 0.000019 -0.000012
9 O 1.157706 -0.646308 -3.004483 -0.000089 -0.000037 0.000146
10 C 3.130674 0.152736 -1.668213 -0.000611 0.000105 0.000004
11 C 5.397233 0.415247 -3.027011 -0.002864 -0.000945 -0.001092
12 C 7.550438 1.211216 -1.793131 0.007051 0.001373 -0.000486
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 73123.6 date: Thu Oct 22 08:46:48 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.04015E-07
Largest S eigenvalue : 8.99850E-06
Time after variat. SCF: 73138.8
Time prior to 1st pass: 73139.0
Total DFT energy = -952.459797700749
One electron energy = -4146.338788851655
Coulomb energy = 1896.774949553237
Exchange-Corr. energy = -125.855629403194
Nuclear repulsion energy = 1422.959671000863
Numeric. integr. density = 135.999842305999
Total iterative time = 475.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000041 0.000001 -0.000009
2 C -3.104467 -2.097000 -3.232574 -0.000095 -0.000015 -0.000046
3 C -5.497708 -2.343775 -2.188196 0.000074 -0.000043 0.000008
4 C -6.251220 -0.992557 0.111136 0.000025 -0.000034 0.000013
5 H -7.650140 -2.047334 1.211675 0.000013 0.000003 0.000009
6 C -4.025922 -0.427194 1.694020 0.000054 -0.000095 -0.000088
7 C -1.607418 -0.289979 0.715266 -0.000105 -0.000029 -0.000008
8 C -1.166247 -1.017694 -1.860370 0.000111 0.000012 -0.000029
9 O 1.157706 -0.646308 -3.004483 -0.000140 -0.000061 -0.000018
10 C 3.130674 0.152736 -1.668213 0.000684 0.000371 -0.000312
11 C 5.397233 0.415247 -3.027011 0.002928 0.000724 0.001300
12 C 7.530438 1.211216 -1.793131 -0.007059 -0.001297 0.000217
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 74002.6 date: Thu Oct 22 09:01:27 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.06452E-07
Largest S eigenvalue : 9.02587E-06
Time after variat. SCF: 74017.8
Time prior to 1st pass: 74018.0
Total DFT energy = -952.459824461114
One electron energy = -4146.069841643902
Coulomb energy = 1896.638697335589
Exchange-Corr. energy = -125.854507057452
Nuclear repulsion energy = 1422.825826904651
Numeric. integr. density = 135.999843234214
Total iterative time = 478.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 -0.000000 -0.000007
2 C -3.104467 -2.097000 -3.232574 -0.000116 -0.000010 -0.000023
3 C -5.497708 -2.343775 -2.188196 0.000108 -0.000040 -0.000021
4 C -6.251220 -0.992557 0.111136 0.000017 -0.000038 0.000010
5 H -7.650140 -2.047334 1.211675 0.000011 0.000002 0.000010
6 C -4.025922 -0.427194 1.694020 0.000095 -0.000087 -0.000110
7 C -1.607418 -0.289979 0.715266 -0.000106 -0.000038 -0.000046
8 C -1.166247 -1.017694 -1.860370 0.000128 0.000032 -0.000032
9 O 1.157706 -0.646308 -3.004483 -0.000120 -0.000015 0.000089
10 C 3.130674 0.152736 -1.668213 -0.000202 0.000251 -0.000023
11 C 5.397233 0.415247 -3.027011 -0.000719 -0.000990 -0.000486
12 C 7.540438 1.221216 -1.793131 0.001329 0.001882 0.000945
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 74894.7 date: Thu Oct 22 09:16:19 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00447E-07
Largest S eigenvalue : 9.02451E-06
Time after variat. SCF: 74909.9
Time prior to 1st pass: 74910.1
Total DFT energy = -952.459825505903
One electron energy = -4146.134818655667
Coulomb energy = 1896.671631973173
Exchange-Corr. energy = -125.854798442556
Nuclear repulsion energy = 1422.858159619147
Numeric. integr. density = 135.999842708495
Total iterative time = 474.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000036 -0.000003 -0.000015
2 C -3.104467 -2.097000 -3.232574 -0.000073 -0.000007 -0.000044
3 C -5.497708 -2.343775 -2.188196 0.000055 -0.000047 0.000011
4 C -6.251220 -0.992557 0.111136 0.000025 -0.000034 0.000016
5 H -7.650140 -2.047334 1.211675 0.000009 0.000002 0.000011
6 C -4.025922 -0.427194 1.694020 0.000060 -0.000092 -0.000073
7 C -1.607418 -0.289979 0.715266 -0.000084 -0.000030 -0.000016
8 C -1.166247 -1.017694 -1.860370 0.000089 -0.000002 -0.000011
9 O 1.157706 -0.646308 -3.004483 -0.000112 -0.000083 0.000039
10 C 3.130674 0.152736 -1.668213 0.000266 0.000222 -0.000283
11 C 5.397233 0.415247 -3.027011 0.000718 0.000730 0.000642
12 C 7.540438 1.201216 -1.793131 -0.001334 -0.001782 -0.001101
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 75783.5 date: Thu Oct 22 09:31:08 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02687E-07
Largest S eigenvalue : 9.02614E-06
Time after variat. SCF: 75798.7
Time prior to 1st pass: 75798.9
Total DFT energy = -952.459801243804
One electron energy = -4146.218114365018
Coulomb energy = 1896.714616238123
Exchange-Corr. energy = -125.855075693981
Nuclear repulsion energy = 1422.898772577072
Numeric. integr. density = 135.999845179784
Total iterative time = 481.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000044 0.000002 0.000007
2 C -3.104467 -2.097000 -3.232574 -0.000193 -0.000035 -0.000035
3 C -5.497708 -2.343775 -2.188196 0.000165 -0.000030 -0.000051
4 C -6.251220 -0.992557 0.111136 0.000001 -0.000029 0.000006
5 H -7.650140 -2.047334 1.211675 0.000015 -0.000000 0.000010
6 C -4.025922 -0.427194 1.694020 0.000118 -0.000091 -0.000136
7 C -1.607418 -0.289979 0.715266 -0.000166 -0.000052 -0.000035
8 C -1.166247 -1.017694 -1.860370 0.000217 0.000041 -0.000064
9 O 1.157706 -0.646308 -3.004483 -0.000136 -0.000069 0.000077
10 C 3.130674 0.152736 -1.668213 -0.000205 0.000279 0.000310
11 C 5.397233 0.415247 -3.027011 -0.000647 -0.000556 -0.001714
12 C 7.540438 1.211216 -1.783131 -0.000373 0.001079 0.006369
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 76678.3 date: Thu Oct 22 09:46:03 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03862E-07
Largest S eigenvalue : 9.02129E-06
Time after variat. SCF: 76693.5
Time prior to 1st pass: 76693.7
Total DFT energy = -952.459799974792
One electron energy = -4145.987997986114
Coulomb energy = 1896.596412636091
Exchange-Corr. energy = -125.854273327287
Nuclear repulsion energy = 1422.786058702518
Numeric. integr. density = 135.999840955484
Total iterative time = 475.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000033 -0.000006 -0.000030
2 C -3.104467 -2.097000 -3.232574 0.000003 0.000018 -0.000031
3 C -5.497708 -2.343775 -2.188196 0.000001 -0.000057 0.000040
4 C -6.251220 -0.992557 0.111136 0.000039 -0.000042 0.000020
5 H -7.650140 -2.047334 1.211675 0.000007 0.000004 0.000012
6 C -4.025922 -0.427194 1.694020 0.000038 -0.000088 -0.000049
7 C -1.607418 -0.289979 0.715266 -0.000022 -0.000016 -0.000028
8 C -1.166247 -1.017694 -1.860370 0.000001 -0.000011 0.000020
9 O 1.157706 -0.646308 -3.004483 -0.000099 -0.000031 0.000051
10 C 3.130674 0.152736 -1.668213 0.000270 0.000195 -0.000616
11 C 5.397233 0.415247 -3.027011 0.000661 0.000309 0.001872
12 C 7.540438 1.211216 -1.803131 0.000377 -0.000957 -0.006422
13 C 7.477906 1.756774 0.795776 0.000000 0.000000 0.000000
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 77545.2 date: Thu Oct 22 10:00:30 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.04279E-07
Largest S eigenvalue : 9.01811E-06
Time after variat. SCF: 77560.4
Time prior to 1st pass: 77560.6
Total DFT energy = -952.459802389104
One electron energy = -4145.855753374532
Coulomb energy = 1896.529258045376
Exchange-Corr. energy = -125.853731841225
Nuclear repulsion energy = 1422.720424781279
Numeric. integr. density = 135.999843622248
Total iterative time = 796.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000004 -0.000015
2 C -3.104467 -2.097000 -3.232574 -0.000120 -0.000017 -0.000031
3 C -5.497708 -2.343775 -2.188196 0.000113 -0.000035 -0.000019
4 C -6.251220 -0.992557 0.111136 0.000025 -0.000029 0.000028
5 H -7.650140 -2.047334 1.211675 0.000009 -0.000000 0.000009
6 C -4.025922 -0.427194 1.694020 0.000124 -0.000096 -0.000149
7 C -1.607418 -0.289979 0.715266 -0.000170 -0.000033 -0.000006
8 C -1.166247 -1.017694 -1.860370 0.000164 0.000025 -0.000031
9 O 1.157706 -0.646308 -3.004483 -0.000173 -0.000071 0.000013
10 C 3.130674 0.152736 -1.668213 -0.000094 0.000271 0.000099
11 C 5.397233 0.415247 -3.027011 0.000215 -0.000157 -0.000187
12 C 7.540438 1.211216 -1.793131 -0.001148 -0.000145 -0.000276
13 C 7.487906 1.756774 0.795776 0.006509 0.001336 0.000143
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 78769.2 date: Thu Oct 22 10:20:54 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02268E-07
Largest S eigenvalue : 9.02911E-06
Time after variat. SCF: 78784.5
Time prior to 1st pass: 78784.7
Total DFT energy = -952.459800548534
One electron energy = -4146.350219565844
Coulomb energy = 1896.781701587516
Exchange-Corr. energy = -125.855638498430
Nuclear repulsion energy = 1422.964355928224
Numeric. integr. density = 135.999842363874
Total iterative time = 794.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 0.000001 -0.000005
2 C -3.104467 -2.097000 -3.232574 -0.000068 0.000003 -0.000027
3 C -5.497708 -2.343775 -2.188196 0.000058 -0.000049 0.000007
4 C -6.251220 -0.992557 0.111136 0.000015 -0.000046 -0.000006
5 H -7.650140 -2.047334 1.211675 0.000012 0.000004 0.000013
6 C -4.025922 -0.427194 1.694020 0.000033 -0.000084 -0.000046
7 C -1.607418 -0.289979 0.715266 -0.000013 -0.000036 -0.000065
8 C -1.166247 -1.017694 -1.860370 0.000050 0.000003 -0.000014
9 O 1.157706 -0.646308 -3.004483 -0.000062 -0.000027 0.000123
10 C 3.130674 0.152736 -1.668213 0.000166 0.000204 -0.000409
11 C 5.397233 0.415247 -3.027011 -0.000226 -0.000099 0.000344
12 C 7.540438 1.211216 -1.793131 0.001149 0.000243 0.000104
13 C 7.467906 1.756774 0.795776 -0.006644 -0.001392 0.000130
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 79982.5 date: Thu Oct 22 10:41:07 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00020E-07
Largest S eigenvalue : 9.03050E-06
Time after variat. SCF: 79997.7
Time prior to 1st pass: 79998.0
Total DFT energy = -952.459826711624
One electron energy = -4146.035779252595
Coulomb energy = 1896.622071652782
Exchange-Corr. energy = -125.854540252036
Nuclear repulsion energy = 1422.808421140224
Numeric. integr. density = 135.999842312413
Total iterative time = 477.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000041 -0.000003 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000072 0.000001 -0.000024
3 C -5.497708 -2.343775 -2.188196 0.000080 -0.000043 -0.000003
4 C -6.251220 -0.992557 0.111136 0.000024 -0.000041 0.000012
5 H -7.650140 -2.047334 1.211675 0.000005 0.000001 0.000013
6 C -4.025922 -0.427194 1.694020 0.000080 -0.000097 -0.000113
7 C -1.607418 -0.289979 0.715266 -0.000073 -0.000037 -0.000035
8 C -1.166247 -1.017694 -1.860370 0.000097 0.000013 -0.000022
9 O 1.157706 -0.646308 -3.004483 -0.000118 -0.000062 0.000062
10 C 3.130674 0.152736 -1.668213 0.000075 0.000212 -0.000159
11 C 5.397233 0.415247 -3.027011 -0.000119 -0.000091 -0.000066
12 C 7.540438 1.211216 -1.793131 -0.000087 -0.000624 -0.000672
13 C 7.477906 1.766774 0.795776 0.001305 0.001559 0.001294
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 80888.0 date: Thu Oct 22 10:56:13 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.06936E-07
Largest S eigenvalue : 9.01749E-06
Time after variat. SCF: 80903.3
Time prior to 1st pass: 80903.4
Total DFT energy = -952.459825741237
One electron energy = -4146.168806331768
Coulomb energy = 1896.688233649552
Exchange-Corr. energy = -125.854766224569
Nuclear repulsion energy = 1422.875513165547
Numeric. integr. density = 135.999843630080
Total iterative time = 478.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000036 -0.000001 -0.000010
2 C -3.104467 -2.097000 -3.232574 -0.000116 -0.000018 -0.000045
3 C -5.497708 -2.343775 -2.188196 0.000082 -0.000044 -0.000006
4 C -6.251220 -0.992557 0.111136 0.000017 -0.000030 0.000014
5 H -7.650140 -2.047334 1.211675 0.000015 0.000002 0.000009
6 C -4.025922 -0.427194 1.694020 0.000076 -0.000081 -0.000070
7 C -1.607418 -0.289979 0.715266 -0.000116 -0.000031 -0.000025
8 C -1.166247 -1.017694 -1.860370 0.000120 0.000018 -0.000021
9 O 1.157706 -0.646308 -3.004483 -0.000115 -0.000036 0.000066
10 C 3.130674 0.152736 -1.668213 -0.000004 0.000263 -0.000148
11 C 5.397233 0.415247 -3.027011 0.000108 -0.000166 0.000221
12 C 7.540438 1.211216 -1.793131 0.000095 0.000722 0.000509
13 C 7.477906 1.746774 0.795776 -0.001410 -0.001637 -0.001125
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 81768.4 date: Thu Oct 22 11:10:53 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03987E-07
Largest S eigenvalue : 9.01463E-06
Time after variat. SCF: 81783.8
Time prior to 1st pass: 81784.1
Total DFT energy = -952.459797955968
One electron energy = -4146.060307083689
Coulomb energy = 1896.633157272491
Exchange-Corr. energy = -125.854867599672
Nuclear repulsion energy = 1422.822219454901
Numeric. integr. density = 135.999842516752
Total iterative time = 479.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000036 -0.000007 -0.000024
2 C -3.104467 -2.097000 -3.232574 -0.000003 0.000020 -0.000018
3 C -5.497708 -2.343775 -2.188196 0.000022 -0.000052 0.000033
4 C -6.251220 -0.992557 0.111136 0.000036 -0.000048 0.000011
5 H -7.650140 -2.047334 1.211675 0.000003 0.000003 0.000014
6 C -4.025922 -0.427194 1.694020 0.000026 -0.000096 -0.000081
7 C -1.607418 -0.289979 0.715266 -0.000007 -0.000015 -0.000035
8 C -1.166247 -1.017694 -1.860370 0.000025 -0.000006 0.000020
9 O 1.157706 -0.646308 -3.004483 -0.000098 -0.000042 0.000020
10 C 3.130674 0.152736 -1.668213 0.000302 0.000253 -0.000392
11 C 5.397233 0.415247 -3.027011 -0.000632 -0.000364 -0.000208
12 C 7.540438 1.211216 -1.793131 0.000354 -0.000377 -0.002990
13 C 7.477906 1.756774 0.805776 -0.000105 0.001144 0.006599
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 82657.6 date: Thu Oct 22 11:25:42 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02556E-07
Largest S eigenvalue : 9.03329E-06
Time after variat. SCF: 82672.9
Time prior to 1st pass: 82673.2
Total DFT energy = -952.459799545440
One electron energy = -4146.145945629112
Coulomb energy = 1896.677965310580
Exchange-Corr. energy = -125.854492810387
Nuclear repulsion energy = 1422.862673583479
Numeric. integr. density = 135.999843435118
Total iterative time = 478.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000041 0.000003 0.000003
2 C -3.104467 -2.097000 -3.232574 -0.000186 -0.000037 -0.000048
3 C -5.497708 -2.343775 -2.188196 0.000144 -0.000034 -0.000043
4 C -6.251220 -0.992557 0.111136 0.000004 -0.000024 0.000014
5 H -7.650140 -2.047334 1.211675 0.000018 0.000000 0.000008
6 C -4.025922 -0.427194 1.694020 0.000131 -0.000083 -0.000107
7 C -1.607418 -0.289979 0.715266 -0.000181 -0.000053 -0.000029
8 C -1.166247 -1.017694 -1.860370 0.000193 0.000036 -0.000064
9 O 1.157706 -0.646308 -3.004483 -0.000137 -0.000056 0.000110
10 C 3.130674 0.152736 -1.668213 -0.000233 0.000222 0.000084
11 C 5.397233 0.415247 -3.027011 0.000631 0.000113 0.000367
12 C 7.540438 1.211216 -1.793131 -0.000360 0.000503 0.002935
13 C 7.477906 1.756774 0.785776 -0.000017 -0.001242 -0.006532
14 C 5.240544 1.502035 2.143696 0.000000 0.000000 0.000000
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 83546.6 date: Thu Oct 22 11:40:31 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.01946E-07
Largest S eigenvalue : 9.02482E-06
Time after variat. SCF: 83561.9
Time prior to 1st pass: 83562.1
Total DFT energy = -952.459801035072
One electron energy = -4145.989513148616
Coulomb energy = 1896.601470707453
Exchange-Corr. energy = -125.854849641738
Nuclear repulsion energy = 1422.783091047829
Numeric. integr. density = 135.999843285688
Total iterative time = 801.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 0.000002 -0.000003
2 C -3.104467 -2.097000 -3.232574 -0.000044 0.000013 -0.000017
3 C -5.497708 -2.343775 -2.188196 0.000040 -0.000052 0.000021
4 C -6.251220 -0.992557 0.111136 0.000012 -0.000052 -0.000014
5 H -7.650140 -2.047334 1.211675 0.000011 0.000005 0.000013
6 C -4.025922 -0.427194 1.694020 -0.000024 -0.000087 -0.000029
7 C -1.607418 -0.289979 0.715266 0.000046 -0.000027 -0.000036
8 C -1.166247 -1.017694 -1.860370 0.000007 -0.000009 -0.000007
9 O 1.157706 -0.646308 -3.004483 -0.000070 -0.000023 0.000178
10 C 3.130674 0.152736 -1.668213 0.000383 0.000188 -0.000800
11 C 5.397233 0.415247 -3.027011 -0.000492 -0.000252 0.000046
12 C 7.540438 1.211216 -1.793131 0.000243 0.000266 0.000648
13 C 7.477906 1.756774 0.795776 -0.002760 -0.000445 0.000538
14 C 5.250544 1.502035 2.143696 0.006561 0.001174 -0.000356
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 84737.8 date: Thu Oct 22 12:00:22 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.04645E-07
Largest S eigenvalue : 9.02249E-06
Time after variat. SCF: 84753.2
Time prior to 1st pass: 84753.4
Total DFT energy = -952.459803403465
One electron energy = -4146.216472475397
Coulomb energy = 1896.709467806849
Exchange-Corr. energy = -125.854531576432
Nuclear repulsion energy = 1422.901732841515
Numeric. integr. density = 135.999842670228
Total iterative time = 795.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000005 -0.000018
2 C -3.104467 -2.097000 -3.232574 -0.000144 -0.000027 -0.000041
3 C -5.497708 -2.343775 -2.188196 0.000129 -0.000033 -0.000034
4 C -6.251220 -0.992557 0.111136 0.000029 -0.000023 0.000037
5 H -7.650140 -2.047334 1.211675 0.000009 -0.000002 0.000009
6 C -4.025922 -0.427194 1.694020 0.000182 -0.000093 -0.000167
7 C -1.607418 -0.289979 0.715266 -0.000229 -0.000043 -0.000035
8 C -1.166247 -1.017694 -1.860370 0.000205 0.000037 -0.000038
9 O 1.157706 -0.646308 -3.004483 -0.000163 -0.000074 -0.000043
10 C 3.130674 0.152736 -1.668213 -0.000319 0.000286 0.000490
11 C 5.397233 0.415247 -3.027011 0.000484 -0.000003 0.000108
12 C 7.540438 1.211216 -1.793131 -0.000242 -0.000166 -0.000812
13 C 7.477906 1.756774 0.795776 0.002575 0.000360 -0.000316
14 C 5.230544 1.502035 2.143696 -0.006286 -0.001048 0.000185
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 85950.7 date: Thu Oct 22 12:20:35 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11709E-07
Largest S eigenvalue : 9.01959E-06
Time after variat. SCF: 85966.0
Time prior to 1st pass: 85966.2
Total DFT energy = -952.459822466499
One electron energy = -4146.063591955915
Coulomb energy = 1896.635147704523
Exchange-Corr. energy = -125.854053101449
Nuclear repulsion energy = 1422.822674886343
Numeric. integr. density = 135.999842630277
Total iterative time = 475.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000000 -0.000009
2 C -3.104467 -2.097000 -3.232574 -0.000095 -0.000004 -0.000029
3 C -5.497708 -2.343775 -2.188196 0.000078 -0.000044 0.000003
4 C -6.251220 -0.992557 0.111136 0.000016 -0.000046 0.000009
5 H -7.650140 -2.047334 1.211675 0.000013 0.000005 0.000007
6 C -4.025922 -0.427194 1.694020 0.000048 -0.000082 -0.000061
7 C -1.607418 -0.289979 0.715266 -0.000087 -0.000000 -0.000038
8 C -1.166247 -1.017694 -1.860370 0.000095 0.000008 -0.000035
9 O 1.157706 -0.646308 -3.004483 -0.000118 0.000004 0.000062
10 C 3.130674 0.152736 -1.668213 0.000037 0.000152 -0.000382
11 C 5.397233 0.415247 -3.027011 -0.000091 -0.000156 0.000066
12 C 7.540438 1.211216 -1.793131 0.000125 0.000112 0.000016
13 C 7.477906 1.756774 0.795776 -0.000294 -0.000771 -0.000014
14 C 5.240544 1.512035 2.143696 0.001254 0.002196 0.000928
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 86847.5 date: Thu Oct 22 12:35:32 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.57915E-08
Largest S eigenvalue : 9.02858E-06
Time after variat. SCF: 86862.9
Time prior to 1st pass: 86863.1
Total DFT energy = -952.459823700861
One electron energy = -4146.140629184816
Coulomb energy = 1896.674986079080
Exchange-Corr. energy = -125.855267014425
Nuclear repulsion energy = 1422.861086419300
Numeric. integr. density = 135.999843342305
Total iterative time = 475.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000003 -0.000014
2 C -3.104467 -2.097000 -3.232574 -0.000095 -0.000012 -0.000036
3 C -5.497708 -2.343775 -2.188196 0.000086 -0.000042 -0.000013
4 C -6.251220 -0.992557 0.111136 0.000023 -0.000027 0.000016
5 H -7.650140 -2.047334 1.211675 0.000007 -0.000002 0.000014
6 C -4.025922 -0.427194 1.694020 0.000110 -0.000097 -0.000125
7 C -1.607418 -0.289979 0.715266 -0.000103 -0.000068 -0.000025
8 C -1.166247 -1.017694 -1.860370 0.000122 0.000023 -0.000007
9 O 1.157706 -0.646308 -3.004483 -0.000114 -0.000102 0.000068
10 C 3.130674 0.152736 -1.668213 0.000032 0.000322 0.000074
11 C 5.397233 0.415247 -3.027011 0.000082 -0.000099 0.000090
12 C 7.540438 1.211216 -1.793131 -0.000121 -0.000012 -0.000178
13 C 7.477906 1.756774 0.795776 0.000185 0.000698 0.000182
14 C 5.240544 1.492035 2.143696 -0.000999 -0.002058 -0.001013
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 87753.1 date: Thu Oct 22 12:50:38 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02362E-07
Largest S eigenvalue : 9.02781E-06
Time after variat. SCF: 87768.3
Time prior to 1st pass: 87768.5
Total DFT energy = -952.459803558242
One electron energy = -4146.043744043342
Coulomb energy = 1896.624663041610
Exchange-Corr. energy = -125.854490367756
Nuclear repulsion energy = 1422.813767811246
Numeric. integr. density = 135.999843975019
Total iterative time = 800.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000043 0.000003 0.000001
2 C -3.104467 -2.097000 -3.232574 -0.000104 -0.000013 -0.000033
3 C -5.497708 -2.343775 -2.188196 0.000102 -0.000041 -0.000015
4 C -6.251220 -0.992557 0.111136 0.000006 -0.000026 0.000004
5 H -7.650140 -2.047334 1.211675 0.000014 0.000001 0.000012
6 C -4.025922 -0.427194 1.694020 0.000085 -0.000083 -0.000068
7 C -1.607418 -0.289979 0.715266 -0.000020 -0.000034 -0.000069
8 C -1.166247 -1.017694 -1.860370 0.000118 0.000012 -0.000042
9 O 1.157706 -0.646308 -3.004483 -0.000096 -0.000064 0.000034
10 C 3.130674 0.152736 -1.668213 -0.000312 0.000114 -0.000369
11 C 5.397233 0.415247 -3.027011 0.000059 -0.000102 0.000120
12 C 7.540438 1.211216 -1.793131 0.000269 0.000037 -0.000437
13 C 7.477906 1.756774 0.795776 0.001038 0.000033 -0.001476
14 C 5.240544 1.502035 2.153696 -0.000133 0.001028 0.006251
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 88964.1 date: Thu Oct 22 13:10:49 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.04197E-07
Largest S eigenvalue : 9.02142E-06
Time after variat. SCF: 88979.2
Time prior to 1st pass: 88979.4
Total DFT energy = -952.459802580787
One electron energy = -4146.162666365329
Coulomb energy = 1896.686487725496
Exchange-Corr. energy = -125.854878992417
Nuclear repulsion energy = 1422.871255051463
Numeric. integr. density = 135.999842109259
Total iterative time = 795.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000035 -0.000006 -0.000020
2 C -3.104467 -2.097000 -3.232574 -0.000085 -0.000002 -0.000025
3 C -5.497708 -2.343775 -2.188196 0.000069 -0.000043 0.000003
4 C -6.251220 -0.992557 0.111136 0.000034 -0.000049 0.000018
5 H -7.650140 -2.047334 1.211675 0.000007 0.000003 0.000010
6 C -4.025922 -0.427194 1.694020 0.000073 -0.000097 -0.000126
7 C -1.607418 -0.289979 0.715266 -0.000163 -0.000035 -0.000002
8 C -1.166247 -1.017694 -1.860370 0.000095 0.000016 -0.000005
9 O 1.157706 -0.646308 -3.004483 -0.000140 -0.000033 0.000101
10 C 3.130674 0.152736 -1.668213 0.000379 0.000360 0.000058
11 C 5.397233 0.415247 -3.027011 -0.000068 -0.000153 0.000037
12 C 7.540438 1.211216 -1.793131 -0.000268 0.000065 0.000275
13 C 7.477906 1.756774 0.795776 -0.001180 -0.000112 0.001654
14 C 5.240544 1.502035 2.133696 0.000412 -0.000864 -0.006240
15 C 2.979842 0.690951 0.957631 0.000000 0.000000 0.000000
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 90203.5 date: Thu Oct 22 13:31:28 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.06604E-07
Largest S eigenvalue : 9.03250E-06
Time after variat. SCF: 90218.6
Time prior to 1st pass: 90218.9
Total DFT energy = -952.459806096464
One electron energy = -4146.042057419822
Coulomb energy = 1896.623938263307
Exchange-Corr. energy = -125.855080602753
Nuclear repulsion energy = 1422.813393662804
Numeric. integr. density = 135.999840805135
Total iterative time = 795.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 -0.000006 -0.000015
2 C -3.104467 -2.097000 -3.232574 -0.000191 -0.000049 -0.000071
3 C -5.497708 -2.343775 -2.188196 0.000157 -0.000027 -0.000052
4 C -6.251220 -0.992557 0.111136 0.000014 -0.000005 0.000064
5 H -7.650140 -2.047334 1.211675 0.000007 -0.000007 0.000005
6 C -4.025922 -0.427194 1.694020 0.000243 -0.000114 -0.000259
7 C -1.607418 -0.289979 0.715266 -0.000624 -0.000108 0.000141
8 C -1.166247 -1.017694 -1.860370 0.000291 0.000072 -0.000079
9 O 1.157706 -0.646308 -3.004483 -0.000219 -0.000193 -0.000253
10 C 3.130674 0.152736 -1.668213 -0.001249 0.000161 0.000168
11 C 5.397233 0.415247 -3.027011 0.000206 -0.000040 0.000326
12 C 7.540438 1.211216 -1.793131 -0.000104 -0.000035 -0.000372
13 C 7.477906 1.756774 0.795776 -0.000574 -0.000136 0.000326
14 C 5.240544 1.502035 2.143696 -0.002068 -0.000446 -0.000639
15 C 2.989842 0.690951 0.957631 0.005772 0.000875 0.000093
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 91430.1 date: Thu Oct 22 13:51:55 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00046E-07
Largest S eigenvalue : 9.01545E-06
Time after variat. SCF: 91445.2
Time prior to 1st pass: 91445.4
Total DFT energy = -952.459803920381
One electron energy = -4146.164551744688
Coulomb energy = 1896.687452649055
Exchange-Corr. energy = -125.854297645787
Nuclear repulsion energy = 1422.871592821039
Numeric. integr. density = 135.999845198415
Total iterative time = 791.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 0.000003 -0.000005
2 C -3.104467 -2.097000 -3.232574 0.000002 0.000035 0.000014
3 C -5.497708 -2.343775 -2.188196 0.000012 -0.000059 0.000040
4 C -6.251220 -0.992557 0.111136 0.000028 -0.000072 -0.000044
5 H -7.650140 -2.047334 1.211675 0.000014 0.000010 0.000017
6 C -4.025922 -0.427194 1.694020 -0.000087 -0.000066 0.000064
7 C -1.607418 -0.289979 0.715266 0.000456 0.000042 -0.000211
8 C -1.166247 -1.017694 -1.860370 -0.000080 -0.000044 0.000034
9 O 1.157706 -0.646308 -3.004483 -0.000012 0.000097 0.000388
10 C 3.130674 0.152736 -1.668213 0.001312 0.000310 -0.000484
11 C 5.397233 0.415247 -3.027011 -0.000212 -0.000215 -0.000171
12 C 7.540438 1.211216 -1.793131 0.000105 0.000135 0.000207
13 C 7.477906 1.756774 0.795776 0.000457 0.000059 -0.000153
14 C 5.240544 1.502035 2.143696 0.002276 0.000562 0.000518
15 C 2.969842 0.690951 0.957631 -0.005968 -0.001250 0.000087
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 92626.3 date: Thu Oct 22 14:11:51 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.91968E-08
Largest S eigenvalue : 9.03860E-06
Time after variat. SCF: 92641.5
Time prior to 1st pass: 92641.7
Total DFT energy = -952.459826980517
One electron energy = -4146.086800239187
Coulomb energy = 1896.648212195123
Exchange-Corr. energy = -125.854831414464
Nuclear repulsion energy = 1422.833592478011
Numeric. integr. density = 135.999841812775
Total iterative time = 476.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000002 -0.000016
2 C -3.104467 -2.097000 -3.232574 -0.000121 -0.000027 -0.000041
3 C -5.497708 -2.343775 -2.188196 0.000092 -0.000042 -0.000012
4 C -6.251220 -0.992557 0.111136 0.000025 -0.000032 0.000034
5 H -7.650140 -2.047334 1.211675 0.000013 0.000001 0.000007
6 C -4.025922 -0.427194 1.694020 0.000067 -0.000065 -0.000143
7 C -1.607418 -0.289979 0.715266 -0.000243 0.000076 0.000020
8 C -1.166247 -1.017694 -1.860370 0.000165 -0.000024 -0.000009
9 O 1.157706 -0.646308 -3.004483 -0.000212 0.000015 -0.000159
10 C 3.130674 0.152736 -1.668213 -0.000097 -0.000490 -0.000457
11 C 5.397233 0.415247 -3.027011 0.000122 -0.000023 0.000072
12 C 7.540438 1.211216 -1.793131 -0.000032 0.000007 -0.000170
13 C 7.477906 1.756774 0.795776 -0.000245 0.000048 0.000194
14 C 5.240544 1.502035 2.143696 -0.000283 -0.000753 -0.000332
15 C 2.979842 0.700951 0.957631 0.000987 0.001580 0.001130
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 93529.5 date: Thu Oct 22 14:26:54 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.19587E-07
Largest S eigenvalue : 9.00984E-06
Time after variat. SCF: 93544.7
Time prior to 1st pass: 93544.9
Total DFT energy = -952.459823008488
One electron energy = -4146.117273681698
Coulomb energy = 1896.661754686790
Exchange-Corr. energy = -125.854477176529
Nuclear repulsion energy = 1422.850173162949
Numeric. integr. density = 135.999844167673
Total iterative time = 479.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000002 -0.000006
2 C -3.104467 -2.097000 -3.232574 -0.000067 0.000010 -0.000026
3 C -5.497708 -2.343775 -2.188196 0.000070 -0.000045 0.000001
4 C -6.251220 -0.992557 0.111136 0.000013 -0.000040 -0.000009
5 H -7.650140 -2.047334 1.211675 0.000005 0.000002 0.000015
6 C -4.025922 -0.427194 1.694020 0.000090 -0.000114 -0.000043
7 C -1.607418 -0.289979 0.715266 0.000057 -0.000145 -0.000083
8 C -1.166247 -1.017694 -1.860370 0.000052 0.000054 -0.000033
9 O 1.157706 -0.646308 -3.004483 -0.000019 -0.000114 0.000290
10 C 3.130674 0.152736 -1.668213 0.000167 0.000960 0.000147
11 C 5.397233 0.415247 -3.027011 -0.000131 -0.000233 0.000084
12 C 7.540438 1.211216 -1.793131 0.000037 0.000094 0.000007
13 C 7.477906 1.756774 0.795776 0.000131 -0.000123 -0.000023
14 C 5.240544 1.502035 2.143696 0.000547 0.000897 0.000244
15 C 2.979842 0.680951 0.957631 -0.001171 -0.001970 -0.001019
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 94428.7 date: Thu Oct 22 14:41:53 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.06320E-07
Largest S eigenvalue : 8.99854E-06
Time after variat. SCF: 94445.2
Time prior to 1st pass: 94445.4
Total DFT energy = -952.459803915205
One electron energy = -4146.058621129775
Coulomb energy = 1896.632303918950
Exchange-Corr. energy = -125.854247851191
Nuclear repulsion energy = 1422.820761146811
Numeric. integr. density = 135.999840141892
Total iterative time = 786.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 -0.000006 -0.000025
2 C -3.104467 -2.097000 -3.232574 -0.000021 0.000022 -0.000003
3 C -5.497708 -2.343775 -2.188196 0.000042 -0.000046 0.000038
4 C -6.251220 -0.992557 0.111136 0.000044 -0.000050 0.000022
5 H -7.650140 -2.047334 1.211675 -0.000001 0.000003 0.000011
6 C -4.025922 -0.427194 1.694020 -0.000022 -0.000129 -0.000142
7 C -1.607418 -0.289979 0.715266 -0.000127 -0.000026 0.000135
8 C -1.166247 -1.017694 -1.860370 0.000092 0.000004 -0.000020
9 O 1.157706 -0.646308 -3.004483 -0.000222 -0.000171 -0.000314
10 C 3.130674 0.152736 -1.668213 0.000101 -0.000148 -0.002578
11 C 5.397233 0.415247 -3.027011 0.000405 -0.000083 -0.000106
12 C 7.540438 1.211216 -1.793131 -0.000147 -0.000040 -0.000345
13 C 7.477906 1.756774 0.795776 -0.000171 -0.000008 0.000454
14 C 5.240544 1.502035 2.143696 -0.000153 -0.000161 -0.001439
15 C 2.979842 0.690951 0.967631 -0.000091 0.000846 0.006016
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 95643.3 date: Thu Oct 22 15:02:08 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00213E-07
Largest S eigenvalue : 9.04925E-06
Time after variat. SCF: 95658.5
Time prior to 1st pass: 95658.8
Total DFT energy = -952.459804681338
One electron energy = -4146.147570353220
Coulomb energy = 1896.678804308167
Exchange-Corr. energy = -125.855133418714
Nuclear repulsion energy = 1422.864094782429
Numeric. integr. density = 135.999845990955
Total iterative time = 778.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000041 0.000003 0.000006
2 C -3.104467 -2.097000 -3.232574 -0.000168 -0.000036 -0.000056
3 C -5.497708 -2.343775 -2.188196 0.000129 -0.000039 -0.000052
4 C -6.251220 -0.992557 0.111136 -0.000004 -0.000025 0.000001
5 H -7.650140 -2.047334 1.211675 0.000022 0.000000 0.000011
6 C -4.025922 -0.427194 1.694020 0.000181 -0.000051 -0.000053
7 C -1.607418 -0.289979 0.715266 -0.000059 -0.000044 -0.000205
8 C -1.166247 -1.017694 -1.860370 0.000121 0.000024 -0.000027
9 O 1.157706 -0.646308 -3.004483 -0.000007 0.000079 0.000461
10 C 3.130674 0.152736 -1.668213 -0.000042 0.000643 0.002358
11 C 5.397233 0.415247 -3.027011 -0.000420 -0.000173 0.000263
12 C 7.540438 1.211216 -1.793131 0.000152 0.000142 0.000183
13 C 7.477906 1.756774 0.795776 0.000059 -0.000067 -0.000284
14 C 5.240544 1.502035 2.143696 0.000402 0.000295 0.001354
15 C 2.979842 0.690951 0.947631 -0.000103 -0.001260 -0.006006
16 C 0.529860 0.449325 2.267217 0.000000 0.000000 0.000000
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 96844.7 date: Thu Oct 22 15:22:09 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03017E-07
Largest S eigenvalue : 9.02177E-06
Time after variat. SCF: 96859.9
Time prior to 1st pass: 96860.1
Total DFT energy = -952.459807879916
One electron energy = -4146.083939771662
Coulomb energy = 1896.646998686030
Exchange-Corr. energy = -125.854330460412
Nuclear repulsion energy = 1422.831463666127
Numeric. integr. density = 135.999842794079
Total iterative time = 788.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000041 0.000019 0.000026
2 C -3.104467 -2.097000 -3.232574 0.000076 0.000063 0.000054
3 C -5.497708 -2.343775 -2.188196 -0.000014 -0.000062 0.000094
4 C -6.251220 -0.992557 0.111136 -0.000019 -0.000084 -0.000010
5 H -7.650140 -2.047334 1.211675 -0.000000 0.000011 0.000010
6 C -4.025922 -0.427194 1.694020 -0.000585 -0.000176 -0.000024
7 C -1.607418 -0.289979 0.715266 -0.001685 -0.000338 -0.000588
8 C -1.166247 -1.017694 -1.860370 0.000156 -0.000016 -0.000135
9 O 1.157706 -0.646308 -3.004483 -0.000153 -0.000071 -0.000097
10 C 3.130674 0.152736 -1.668213 0.000205 0.000346 0.000231
11 C 5.397233 0.415247 -3.027011 -0.000011 -0.000148 0.000037
12 C 7.540438 1.211216 -1.793131 0.000020 0.000085 0.000042
13 C 7.477906 1.756774 0.795776 0.000028 -0.000070 -0.000095
14 C 5.240544 1.502035 2.143696 -0.000379 -0.000050 -0.000050
15 C 2.979842 0.690951 0.957631 -0.001742 -0.000372 0.000194
16 C 0.539860 0.449325 2.267217 0.005157 0.000553 -0.000324
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 98050.0 date: Thu Oct 22 15:42:15 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03515E-07
Largest S eigenvalue : 9.02595E-06
Time after variat. SCF: 98065.2
Time prior to 1st pass: 98065.5
Total DFT energy = -952.459810587109
One electron energy = -4146.122142863368
Coulomb energy = 1896.664066554368
Exchange-Corr. energy = -125.855034849119
Nuclear repulsion energy = 1422.853300571010
Numeric. integr. density = 135.999842993535
Total iterative time = 795.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 -0.000022 -0.000046
2 C -3.104467 -2.097000 -3.232574 -0.000263 -0.000077 -0.000112
3 C -5.497708 -2.343775 -2.188196 0.000184 -0.000024 -0.000105
4 C -6.251220 -0.992557 0.111136 0.000061 0.000008 0.000032
5 H -7.650140 -2.047334 1.211675 0.000020 -0.000007 0.000012
6 C -4.025922 -0.427194 1.694020 0.000746 -0.000003 -0.000172
7 C -1.607418 -0.289979 0.715266 0.001540 0.000285 0.000553
8 C -1.166247 -1.017694 -1.860370 0.000055 0.000043 0.000087
9 O 1.157706 -0.646308 -3.004483 -0.000077 -0.000025 0.000231
10 C 3.130674 0.152736 -1.668213 -0.000143 0.000126 -0.000542
11 C 5.397233 0.415247 -3.027011 0.000002 -0.000107 0.000118
12 C 7.540438 1.211216 -1.793131 -0.000019 0.000016 -0.000204
13 C 7.477906 1.756774 0.795776 -0.000140 -0.000005 0.000265
14 C 5.240544 1.502035 2.143696 0.000634 0.000187 -0.000034
15 C 2.979842 0.690951 0.957631 0.001504 -0.000027 -0.000057
16 C 0.519860 0.449325 2.267217 -0.004914 -0.000544 0.000134
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 99276.8 date: Thu Oct 22 16:02:41 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.04541E-07
Largest S eigenvalue : 8.99236E-06
Time after variat. SCF: 99292.0
Time prior to 1st pass: 99292.3
Total DFT energy = -952.459822525385
One electron energy = -4146.092339494873
Coulomb energy = 1896.650552030369
Exchange-Corr. energy = -125.854948047044
Nuclear repulsion energy = 1422.836912986164
Numeric. integr. density = 135.999842759991
Total iterative time = 798.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000049 0.000013 -0.000004
2 C -3.104467 -2.097000 -3.232574 -0.000045 0.000025 -0.000034
3 C -5.497708 -2.343775 -2.188196 0.000057 -0.000053 0.000020
4 C -6.251220 -0.992557 0.111136 0.000009 0.000022 -0.000025
5 H -7.650140 -2.047334 1.211675 0.000020 0.000006 0.000017
6 C -4.025922 -0.427194 1.694020 -0.000041 -0.000034 0.000018
7 C -1.607418 -0.289979 0.715266 -0.000315 -0.000851 -0.000227
8 C -1.166247 -1.017694 -1.860370 0.000061 -0.000077 -0.000143
9 O 1.157706 -0.646308 -3.004483 -0.000138 -0.000075 0.000059
10 C 3.130674 0.152736 -1.668213 0.000141 0.000272 -0.000106
11 C 5.397233 0.415247 -3.027011 -0.000022 -0.000088 0.000050
12 C 7.540438 1.211216 -1.793131 0.000009 0.000046 -0.000062
13 C 7.477906 1.756774 0.795776 -0.000071 -0.000006 0.000034
14 C 5.240544 1.502035 2.143696 0.000005 0.000079 0.000028
15 C 2.979842 0.690951 0.957631 -0.000276 -0.000954 -0.000017
16 C 0.529860 0.459325 2.267217 0.000662 0.002364 0.001063
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 100507.9 date: Thu Oct 22 16:23:13 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02031E-07
Largest S eigenvalue : 9.05739E-06
Time after variat. SCF: 100523.3
Time prior to 1st pass: 100523.6
Total DFT energy = -952.459821172504
One electron energy = -4146.109496634892
Coulomb energy = 1896.657940973727
Exchange-Corr. energy = -125.854997843150
Nuclear repulsion energy = 1422.846732331810
Numeric. integr. density = 135.999843110897
Total iterative time = 476.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 -0.000017 -0.000013
2 C -3.104467 -2.097000 -3.232574 -0.000129 -0.000024 0.000015
3 C -5.497708 -2.343775 -2.188196 0.000136 -0.000027 -0.000038
4 C -6.251220 -0.992557 0.111136 0.000040 -0.000110 0.000044
5 H -7.650140 -2.047334 1.211675 -0.000002 -0.000001 0.000004
6 C -4.025922 -0.427194 1.694020 0.000198 -0.000146 -0.000241
7 C -1.607418 -0.289979 0.715266 0.000158 0.000774 0.000120
8 C -1.166247 -1.017694 -1.860370 0.000134 0.000094 0.000081
9 O 1.157706 -0.646308 -3.004483 -0.000103 -0.000015 0.000103
10 C 3.130674 0.152736 -1.668213 -0.000083 0.000198 -0.000202
11 C 5.397233 0.415247 -3.027011 0.000003 -0.000168 0.000110
12 C 7.540438 1.211216 -1.793131 -0.000009 0.000051 -0.000117
13 C 7.477906 1.756774 0.795776 -0.000041 -0.000068 0.000145
14 C 5.240544 1.502035 2.143696 0.000240 0.000053 -0.000134
15 C 2.979842 0.690951 0.957631 0.000060 0.000552 0.000111
16 C 0.529860 0.439325 2.267217 -0.000425 -0.002366 -0.001227
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 101414.8 date: Thu Oct 22 16:38:19 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03315E-07
Largest S eigenvalue : 9.10391E-06
Time after variat. SCF: 101430.0
Time prior to 1st pass: 101430.3
Total DFT energy = -952.459796489376
One electron energy = -4146.055544226471
Coulomb energy = 1896.633739940008
Exchange-Corr. energy = -125.856350246058
Nuclear repulsion energy = 1422.818358043146
Numeric. integr. density = 135.999841908157
Total iterative time = 775.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000057 -0.000003 -0.000007
2 C -3.104467 -2.097000 -3.232574 0.000008 -0.000003 -0.000088
3 C -5.497708 -2.343775 -2.188196 0.000083 -0.000038 0.000028
4 C -6.251220 -0.992557 0.111136 0.000029 -0.000011 0.000015
5 H -7.650140 -2.047334 1.211675 0.000027 0.000007 0.000008
6 C -4.025922 -0.427194 1.694020 -0.000021 -0.000032 0.000328
7 C -1.607418 -0.289979 0.715266 -0.000419 -0.000197 -0.001240
8 C -1.166247 -1.017694 -1.860370 -0.000100 -0.000105 -0.000387
9 O 1.157706 -0.646308 -3.004483 -0.000202 -0.000045 0.000154
10 C 3.130674 0.152736 -1.668213 0.000382 0.000276 -0.000338
11 C 5.397233 0.415247 -3.027011 -0.000029 -0.000156 0.000037
12 C 7.540438 1.211216 -1.793131 -0.000004 0.000047 -0.000100
13 C 7.477906 1.756774 0.795776 -0.000138 -0.000074 0.000068
14 C 5.240544 1.502035 2.143696 0.000113 0.000131 0.000299
15 C 2.979842 0.690951 0.957631 -0.000024 -0.000259 -0.001047
16 C 0.529860 0.449325 2.277217 -0.000135 0.001153 0.007711
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 102608.3 date: Thu Oct 22 16:58:13 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03220E-07
Largest S eigenvalue : 8.94735E-06
Time after variat. SCF: 102623.5
Time prior to 1st pass: 102623.7
Total DFT energy = -952.459795343369
One electron energy = -4146.151376624256
Coulomb energy = 1896.677798988604
Exchange-Corr. energy = -125.853058173917
Nuclear repulsion energy = 1422.866840466200
Numeric. integr. density = 135.999843898020
Total iterative time = 790.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000021 0.000000 -0.000013
2 C -3.104467 -2.097000 -3.232574 -0.000198 -0.000011 0.000029
3 C -5.497708 -2.343775 -2.188196 0.000088 -0.000046 -0.000040
4 C -6.251220 -0.992557 0.111136 0.000012 -0.000065 0.000007
5 H -7.650140 -2.047334 1.211675 -0.000006 -0.000003 0.000013
6 C -4.025922 -0.427194 1.694020 0.000180 -0.000147 -0.000521
7 C -1.607418 -0.289979 0.715266 0.000258 0.000136 0.001183
8 C -1.166247 -1.017694 -1.860370 0.000315 0.000135 0.000345
9 O 1.157706 -0.646308 -3.004483 -0.000034 -0.000053 -0.000019
10 C 3.130674 0.152736 -1.668213 -0.000321 0.000196 0.000026
11 C 5.397233 0.415247 -3.027011 0.000019 -0.000099 0.000118
12 C 7.540438 1.211216 -1.793131 0.000008 0.000053 -0.000065
13 C 7.477906 1.756774 0.795776 0.000023 -0.000002 0.000104
14 C 5.240544 1.502035 2.143696 0.000152 0.000009 -0.000382
15 C 2.979842 0.690951 0.957631 -0.000185 -0.000135 0.001162
16 C 0.529860 0.449325 2.257217 0.000337 -0.001100 -0.007656
17 O 0.298226 0.871043 4.576804 0.000000 0.000000 0.000000
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 103816.7 date: Thu Oct 22 17:18:21 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03241E-07
Largest S eigenvalue : 9.02206E-06
Time after variat. SCF: 103831.7
Time prior to 1st pass: 103832.0
Total DFT energy = -952.459828234461
One electron energy = -4146.107968260613
Coulomb energy = 1896.658213972414
Exchange-Corr. energy = -125.854861807608
Nuclear repulsion energy = 1422.844787861346
Numeric. integr. density = 135.999843815108
Total iterative time = 790.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000042 -0.000008 -0.000023
2 C -3.104467 -2.097000 -3.232574 -0.000082 -0.000007 -0.000046
3 C -5.497708 -2.343775 -2.188196 0.000091 -0.000041 -0.000016
4 C -6.251220 -0.992557 0.111136 0.000015 -0.000034 -0.000006
5 H -7.650140 -2.047334 1.211675 0.000017 0.000003 0.000011
6 C -4.025922 -0.427194 1.694020 0.000090 -0.000048 0.000061
7 C -1.607418 -0.289979 0.715266 0.000087 -0.000092 -0.000304
8 C -1.166247 -1.017694 -1.860370 0.000047 -0.000022 -0.000079
9 O 1.157706 -0.646308 -3.004483 -0.000095 -0.000032 0.000117
10 C 3.130674 0.152736 -1.668213 -0.000087 0.000188 -0.000228
11 C 5.397233 0.415247 -3.027011 0.000012 -0.000116 0.000102
12 C 7.540438 1.211216 -1.793131 -0.000006 0.000040 -0.000116
13 C 7.477906 1.756774 0.795776 -0.000070 -0.000029 0.000135
14 C 5.240544 1.502035 2.143696 0.000205 0.000084 -0.000078
15 C 2.979842 0.690951 0.957631 -0.000117 -0.000123 0.000580
16 C 0.529860 0.449325 2.267217 -0.000931 0.000010 0.000268
17 O 0.308226 0.871043 4.576804 0.001234 0.000185 -0.000294
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 105049.0 date: Thu Oct 22 17:38:54 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03293E-07
Largest S eigenvalue : 9.02520E-06
Time after variat. SCF: 105064.3
Time prior to 1st pass: 105064.5
Total DFT energy = -952.459827774053
One electron energy = -4146.097616624062
Coulomb energy = 1896.652589304200
Exchange-Corr. energy = -125.854479674642
Nuclear repulsion energy = 1422.839679220451
Numeric. integr. density = 135.999842086535
Total iterative time = 789.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000036 0.000005 0.000002
2 C -3.104467 -2.097000 -3.232574 -0.000108 -0.000007 -0.000013
3 C -5.497708 -2.343775 -2.188196 0.000079 -0.000044 0.000003
4 C -6.251220 -0.992557 0.111136 0.000025 -0.000041 0.000029
5 H -7.650140 -2.047334 1.211675 0.000003 0.000001 0.000011
6 C -4.025922 -0.427194 1.694020 0.000070 -0.000131 -0.000256
7 C -1.607418 -0.289979 0.715266 -0.000273 0.000022 0.000234
8 C -1.166247 -1.017694 -1.860370 0.000167 0.000051 0.000034
9 O 1.157706 -0.646308 -3.004483 -0.000140 -0.000065 0.000018
10 C 3.130674 0.152736 -1.668213 0.000153 0.000285 -0.000084
11 C 5.397233 0.415247 -3.027011 -0.000022 -0.000140 0.000052
12 C 7.540438 1.211216 -1.793131 0.000010 0.000060 -0.000050
13 C 7.477906 1.756774 0.795776 -0.000044 -0.000046 0.000038
14 C 5.240544 1.502035 2.143696 0.000056 0.000056 -0.000006
15 C 2.979842 0.690951 0.957631 -0.000076 -0.000270 -0.000469
16 C 0.529860 0.449325 2.267217 0.001165 0.000008 -0.000397
17 O 0.288226 0.871043 4.576804 -0.001310 -0.000007 0.000485
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 106277.1 date: Thu Oct 22 17:59:22 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03305E-07
Largest S eigenvalue : 9.03035E-06
Time after variat. SCF: 106292.4
Time prior to 1st pass: 106292.6
Total DFT energy = -952.459829820873
One electron energy = -4146.029078517003
Coulomb energy = 1896.618339754031
Exchange-Corr. energy = -125.854352512969
Nuclear repulsion energy = 1422.805261455068
Numeric. integr. density = 135.999843401823
Total iterative time = 479.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000042 -0.000010 -0.000017
2 C -3.104467 -2.097000 -3.232574 -0.000099 -0.000008 -0.000000
3 C -5.497708 -2.343775 -2.188196 0.000110 -0.000030 -0.000017
4 C -6.251220 -0.992557 0.111136 0.000036 -0.000056 0.000012
5 H -7.650140 -2.047334 1.211675 0.000009 0.000004 0.000009
6 C -4.025922 -0.427194 1.694020 0.000136 -0.000109 -0.000144
7 C -1.607418 -0.289979 0.715266 -0.000173 0.000094 -0.000287
8 C -1.166247 -1.017694 -1.860370 0.000063 0.000061 -0.000017
9 O 1.157706 -0.646308 -3.004483 -0.000112 -0.000048 0.000089
10 C 3.130674 0.152736 -1.668213 0.000006 0.000262 -0.000177
11 C 5.397233 0.415247 -3.027011 -0.000004 -0.000135 0.000088
12 C 7.540438 1.211216 -1.793131 -0.000005 0.000045 -0.000104
13 C 7.477906 1.756774 0.795776 -0.000057 -0.000037 0.000107
14 C 5.240544 1.502035 2.143696 0.000132 0.000038 -0.000091
15 C 2.979842 0.690951 0.957631 -0.000074 -0.000045 0.000028
16 C 0.529860 0.449325 2.267217 0.000141 -0.000868 -0.000937
17 O 0.298226 0.881043 4.576804 0.000059 0.000695 0.001227
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 107175.9 date: Thu Oct 22 18:14:20 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03231E-07
Largest S eigenvalue : 9.01715E-06
Time after variat. SCF: 107191.1
Time prior to 1st pass: 107191.3
Total DFT energy = -952.459831561458
One electron energy = -4146.175219946449
Coulomb energy = 1896.691786769964
Exchange-Corr. energy = -125.854991834079
Nuclear repulsion energy = 1422.878593449106
Numeric. integr. density = 135.999842453719
Total iterative time = 478.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000035 0.000006 -0.000005
2 C -3.104467 -2.097000 -3.232574 -0.000090 -0.000007 -0.000061
3 C -5.497708 -2.343775 -2.188196 0.000057 -0.000055 0.000006
4 C -6.251220 -0.992557 0.111136 0.000004 -0.000018 0.000012
5 H -7.650140 -2.047334 1.211675 0.000012 0.000000 0.000013
6 C -4.025922 -0.427194 1.694020 0.000024 -0.000070 -0.000046
7 C -1.607418 -0.289979 0.715266 -0.000014 -0.000165 0.000219
8 C -1.166247 -1.017694 -1.860370 0.000153 -0.000031 -0.000027
9 O 1.157706 -0.646308 -3.004483 -0.000123 -0.000050 0.000043
10 C 3.130674 0.152736 -1.668213 0.000062 0.000212 -0.000133
11 C 5.397233 0.415247 -3.027011 -0.000006 -0.000121 0.000067
12 C 7.540438 1.211216 -1.793131 0.000010 0.000056 -0.000059
13 C 7.477906 1.756774 0.795776 -0.000058 -0.000038 0.000065
14 C 5.240544 1.502035 2.143696 0.000129 0.000102 0.000006
15 C 2.979842 0.690951 0.957631 -0.000116 -0.000347 0.000080
16 C 0.529860 0.449325 2.267217 0.000090 0.000880 0.000812
17 O 0.298226 0.861043 4.576804 -0.000127 -0.000507 -0.001034
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 108114.3 date: Thu Oct 22 18:29:59 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03220E-07
Largest S eigenvalue : 9.01273E-06
Time after variat. SCF: 108129.6
Time prior to 1st pass: 108129.8
Total DFT energy = -952.459802728038
One electron energy = -4145.691167536016
Coulomb energy = 1896.444276542970
Exchange-Corr. energy = -125.850351973048
Nuclear repulsion energy = 1422.637440238056
Numeric. integr. density = 135.999842285854
Total iterative time = 796.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000013 -0.000027
2 C -3.104467 -2.097000 -3.232574 -0.000161 -0.000018 -0.000029
3 C -5.497708 -2.343775 -2.188196 0.000105 -0.000044 -0.000039
4 C -6.251220 -0.992557 0.111136 0.000046 -0.000067 0.000012
5 H -7.650140 -2.047334 1.211675 -0.000002 -0.000001 0.000015
6 C -4.025922 -0.427194 1.694020 0.000238 -0.000115 -0.000324
7 C -1.607418 -0.289979 0.715266 -0.000386 -0.000282 -0.000702
8 C -1.166247 -1.017694 -1.860370 0.000030 0.000041 0.000148
9 O 1.157706 -0.646308 -3.004483 -0.000074 -0.000048 0.000024
10 C 3.130674 0.152736 -1.668213 0.000051 0.000242 -0.000109
11 C 5.397233 0.415247 -3.027011 0.000003 -0.000127 0.000065
12 C 7.540438 1.211216 -1.793131 0.000003 0.000049 -0.000089
13 C 7.477906 1.756774 0.795776 -0.000037 -0.000030 0.000097
14 C 5.240544 1.502035 2.143696 0.000045 0.000027 -0.000179
15 C 2.979842 0.690951 0.957631 0.000322 -0.000236 -0.000407
16 C 0.529860 0.449325 2.267217 0.000490 -0.000779 -0.005104
17 O 0.298226 0.871043 4.586804 -0.000415 0.001169 0.006211
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 109313.7 date: Thu Oct 22 18:49:58 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03313E-07
Largest S eigenvalue : 9.03446E-06
Time after variat. SCF: 109328.9
Time prior to 1st pass: 109329.1
Total DFT energy = -952.459803739198
One electron energy = -4146.515851992681
Coulomb energy = 1896.867256967545
Exchange-Corr. energy = -125.859054556753
Nuclear repulsion energy = 1423.047845842690
Numeric. integr. density = 135.999843525342
Total iterative time = 791.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 0.000010 0.000007
2 C -3.104467 -2.097000 -3.232574 -0.000029 0.000003 -0.000030
3 C -5.497708 -2.343775 -2.188196 0.000066 -0.000041 0.000026
4 C -6.251220 -0.992557 0.111136 -0.000006 -0.000008 0.000010
5 H -7.650140 -2.047334 1.211675 0.000022 0.000005 0.000007
6 C -4.025922 -0.427194 1.694020 -0.000078 -0.000064 0.000132
7 C -1.607418 -0.289979 0.715266 0.000207 0.000217 0.000640
8 C -1.166247 -1.017694 -1.860370 0.000185 -0.000012 -0.000195
9 O 1.157706 -0.646308 -3.004483 -0.000162 -0.000050 0.000111
10 C 3.130674 0.152736 -1.668213 0.000014 0.000231 -0.000204
11 C 5.397233 0.415247 -3.027011 -0.000012 -0.000129 0.000090
12 C 7.540438 1.211216 -1.793131 0.000002 0.000051 -0.000077
13 C 7.477906 1.756774 0.795776 -0.000076 -0.000045 0.000075
14 C 5.240544 1.502035 2.143696 0.000217 0.000113 0.000096
15 C 2.979842 0.690951 0.957631 -0.000521 -0.000156 0.000521
16 C 0.529860 0.449325 2.267217 -0.000284 0.000843 0.005192
17 O 0.298226 0.871043 4.566804 0.000371 -0.001041 -0.006245
18 O 5.209884 2.046197 4.667322 0.000000 0.000000 0.000000
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 110526.4 date: Thu Oct 22 19:10:11 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03136E-07
Largest S eigenvalue : 9.02663E-06
Time after variat. SCF: 110541.6
Time prior to 1st pass: 110541.8
Total DFT energy = -952.459806706787
One electron energy = -4145.999272103239
Coulomb energy = 1896.602433062843
Exchange-Corr. energy = -125.856934621964
Nuclear repulsion energy = 1422.793966955573
Numeric. integr. density = 135.999841903377
Total iterative time = 801.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 -0.000002 -0.000013
2 C -3.104467 -2.097000 -3.232574 -0.000102 -0.000011 -0.000037
3 C -5.497708 -2.343775 -2.188196 0.000085 -0.000043 -0.000008
4 C -6.251220 -0.992557 0.111136 0.000021 -0.000035 0.000015
5 H -7.650140 -2.047334 1.211675 0.000009 0.000001 0.000011
6 C -4.025922 -0.427194 1.694020 0.000090 -0.000090 -0.000098
7 C -1.607418 -0.289979 0.715266 -0.000110 -0.000038 -0.000034
8 C -1.166247 -1.017694 -1.860370 0.000125 0.000021 -0.000022
9 O 1.157706 -0.646308 -3.004483 -0.000122 -0.000058 0.000038
10 C 3.130674 0.152736 -1.668213 -0.000049 0.000218 -0.000102
11 C 5.397233 0.415247 -3.027011 0.000038 -0.000114 0.000078
12 C 7.540438 1.211216 -1.793131 -0.000059 0.000007 -0.000119
13 C 7.477906 1.756774 0.795776 -0.000033 0.000030 0.000504
14 C 5.240544 1.502035 2.143696 -0.000906 -0.000109 -0.000168
15 C 2.979842 0.690951 0.957631 -0.000068 -0.000288 -0.000350
16 C 0.529860 0.449325 2.267217 0.000157 0.000026 -0.000058
17 O 0.298226 0.871043 4.576804 -0.000119 0.000062 0.000084
18 O 5.219884 2.046197 4.667322 0.005562 0.001533 0.000874
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 111754.3 date: Thu Oct 22 19:30:39 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03398E-07
Largest S eigenvalue : 9.02066E-06
Time after variat. SCF: 111769.5
Time prior to 1st pass: 111769.7
Total DFT energy = -952.459806756135
One electron energy = -4146.206456033761
Coulomb energy = 1896.708466947291
Exchange-Corr. energy = -125.852428223418
Nuclear repulsion energy = 1422.890610553753
Numeric. integr. density = 135.999844227539
Total iterative time = 793.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 -0.000001 -0.000008
2 C -3.104467 -2.097000 -3.232574 -0.000089 -0.000004 -0.000023
3 C -5.497708 -2.343775 -2.188196 0.000085 -0.000042 -0.000004
4 C -6.251220 -0.992557 0.111136 0.000018 -0.000041 0.000007
5 H -7.650140 -2.047334 1.211675 0.000011 0.000003 0.000011
6 C -4.025922 -0.427194 1.694020 0.000068 -0.000090 -0.000096
7 C -1.607418 -0.289979 0.715266 -0.000074 -0.000031 -0.000036
8 C -1.166247 -1.017694 -1.860370 0.000090 0.000008 -0.000025
9 O 1.157706 -0.646308 -3.004483 -0.000114 -0.000040 0.000096
10 C 3.130674 0.152736 -1.668213 0.000116 0.000255 -0.000213
11 C 5.397233 0.415247 -3.027011 -0.000046 -0.000142 0.000077
12 C 7.540438 1.211216 -1.793131 0.000062 0.000093 -0.000044
13 C 7.477906 1.756774 0.795776 -0.000080 -0.000106 -0.000333
14 C 5.240544 1.502035 2.143696 0.001168 0.000246 0.000074
15 C 2.979842 0.690951 0.957631 -0.000124 -0.000103 0.000460
16 C 0.529860 0.449325 2.267217 0.000074 -0.000006 -0.000057
17 O 0.298226 0.871043 4.576804 0.000054 0.000115 0.000100
18 O 5.199884 2.046197 4.667322 -0.005485 -0.001518 -0.000755
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 112965.5 date: Thu Oct 22 19:50:50 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03302E-07
Largest S eigenvalue : 9.02645E-06
Time after variat. SCF: 112980.6
Time prior to 1st pass: 112980.9
Total DFT energy = -952.459830036239
One electron energy = -4146.007943324857
Coulomb energy = 1896.606439126796
Exchange-Corr. energy = -125.854634673651
Nuclear repulsion energy = 1422.796308835473
Numeric. integr. density = 135.999843017481
Total iterative time = 476.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000036 -0.000002 -0.000013
2 C -3.104467 -2.097000 -3.232574 -0.000085 -0.000011 -0.000046
3 C -5.497708 -2.343775 -2.188196 0.000069 -0.000046 -0.000004
4 C -6.251220 -0.992557 0.111136 0.000022 -0.000036 0.000019
5 H -7.650140 -2.047334 1.211675 0.000008 0.000000 0.000012
6 C -4.025922 -0.427194 1.694020 0.000092 -0.000088 -0.000094
7 C -1.607418 -0.289979 0.715266 -0.000100 -0.000031 -0.000030
8 C -1.166247 -1.017694 -1.860370 0.000117 0.000024 -0.000003
9 O 1.157706 -0.646308 -3.004483 -0.000113 -0.000052 0.000054
10 C 3.130674 0.152736 -1.668213 -0.000003 0.000282 -0.000117
11 C 5.397233 0.415247 -3.027011 -0.000007 -0.000146 0.000061
12 C 7.540438 1.211216 -1.793131 -0.000012 0.000124 -0.000100
13 C 7.477906 1.756774 0.795776 -0.000045 0.000075 0.000037
14 C 5.240544 1.502035 2.143696 0.000043 -0.000493 -0.000522
15 C 2.979842 0.690951 0.957631 -0.000138 -0.000203 -0.000121
16 C 0.529860 0.449325 2.267217 0.000160 -0.000007 -0.000044
17 O 0.298226 0.871043 4.576804 -0.000057 0.000095 0.000067
18 O 5.209884 2.056197 4.667322 0.001467 0.000857 0.001061
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 113858.6 date: Thu Oct 22 20:05:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03230E-07
Largest S eigenvalue : 9.02086E-06
Time after variat. SCF: 113873.8
Time prior to 1st pass: 113874.1
Total DFT energy = -952.459829451284
One electron energy = -4146.196853482381
Coulomb energy = 1896.704078539603
Exchange-Corr. energy = -125.854709009378
Nuclear repulsion energy = 1422.887654500872
Numeric. integr. density = 135.999842894390
Total iterative time = 480.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000001 -0.000010
2 C -3.104467 -2.097000 -3.232574 -0.000105 -0.000008 -0.000028
3 C -5.497708 -2.343775 -2.188196 0.000088 -0.000042 -0.000003
4 C -6.251220 -0.992557 0.111136 0.000019 -0.000034 0.000010
5 H -7.650140 -2.047334 1.211675 0.000014 0.000003 0.000009
6 C -4.025922 -0.427194 1.694020 0.000068 -0.000089 -0.000083
7 C -1.607418 -0.289979 0.715266 -0.000095 -0.000036 -0.000025
8 C -1.166247 -1.017694 -1.860370 0.000105 0.000009 -0.000036
9 O 1.157706 -0.646308 -3.004483 -0.000118 -0.000048 0.000070
10 C 3.130674 0.152736 -1.668213 0.000072 0.000193 -0.000189
11 C 5.397233 0.415247 -3.027011 -0.000001 -0.000109 0.000094
12 C 7.540438 1.211216 -1.793131 0.000018 -0.000022 -0.000059
13 C 7.477906 1.756774 0.795776 -0.000069 -0.000151 0.000132
14 C 5.240544 1.502035 2.143696 0.000223 0.000630 0.000432
15 C 2.979842 0.690951 0.957631 -0.000045 -0.000188 0.000234
16 C 0.529860 0.449325 2.267217 0.000074 0.000030 -0.000060
17 O 0.298226 0.871043 4.576804 -0.000007 0.000080 0.000102
18 O 5.209884 2.036197 4.667322 -0.001539 -0.000920 -0.000990
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 114775.3 date: Thu Oct 22 20:21:00 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03309E-07
Largest S eigenvalue : 9.01960E-06
Time after variat. SCF: 114790.6
Time prior to 1st pass: 114790.8
Total DFT energy = -952.459812997204
One electron energy = -4145.776305699029
Coulomb energy = 1896.492065368705
Exchange-Corr. energy = -125.853176894094
Nuclear repulsion energy = 1422.677604227213
Numeric. integr. density = 135.999842822568
Total iterative time = 476.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000036 -0.000003 -0.000017
2 C -3.104467 -2.097000 -3.232574 -0.000071 -0.000010 -0.000056
3 C -5.497708 -2.343775 -2.188196 0.000049 -0.000053 0.000001
4 C -6.251220 -0.992557 0.111136 0.000024 -0.000034 0.000017
5 H -7.650140 -2.047334 1.211675 -0.000001 -0.000004 0.000017
6 C -4.025922 -0.427194 1.694020 0.000083 -0.000095 -0.000096
7 C -1.607418 -0.289979 0.715266 -0.000074 -0.000036 -0.000033
8 C -1.166247 -1.017694 -1.860370 0.000115 0.000030 0.000011
9 O 1.157706 -0.646308 -3.004483 -0.000119 -0.000054 0.000054
10 C 3.130674 0.152736 -1.668213 0.000076 0.000255 -0.000074
11 C 5.397233 0.415247 -3.027011 -0.000015 -0.000134 0.000039
12 C 7.540438 1.211216 -1.793131 0.000045 0.000065 0.000021
13 C 7.477906 1.756774 0.795776 0.000044 -0.000162 -0.000483
14 C 5.240544 1.502035 2.143696 0.000509 -0.000331 -0.002755
15 C 2.979842 0.690951 0.957631 -0.000267 -0.000312 -0.000248
16 C 0.529860 0.449325 2.267217 0.000234 0.000020 -0.000166
17 O 0.298226 0.871043 4.576804 -0.000054 0.000098 0.000170
18 O 5.209884 2.046197 4.677322 0.000780 0.001011 0.004075
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 115714.0 date: Thu Oct 22 20:36:39 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03226E-07
Largest S eigenvalue : 9.02746E-06
Time after variat. SCF: 115729.4
Time prior to 1st pass: 115729.6
Total DFT energy = -952.459813524950
One electron energy = -4146.430241000450
Coulomb energy = 1896.819148349778
Exchange-Corr. energy = -125.856183864595
Nuclear repulsion energy = 1423.007462990318
Numeric. integr. density = 135.999843191235
Total iterative time = 486.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 0.000000 -0.000005
2 C -3.104467 -2.097000 -3.232574 -0.000120 -0.000007 -0.000013
3 C -5.497708 -2.343775 -2.188196 0.000114 -0.000033 -0.000010
4 C -6.251220 -0.992557 0.111136 0.000016 -0.000037 0.000009
5 H -7.650140 -2.047334 1.211675 0.000023 0.000008 0.000004
6 C -4.025922 -0.427194 1.694020 0.000075 -0.000083 -0.000086
7 C -1.607418 -0.289979 0.715266 -0.000118 -0.000032 -0.000026
8 C -1.166247 -1.017694 -1.860370 0.000103 0.000000 -0.000053
9 O 1.157706 -0.646308 -3.004483 -0.000114 -0.000045 0.000073
10 C 3.130674 0.152736 -1.668213 -0.000010 0.000219 -0.000237
11 C 5.397233 0.415247 -3.027011 0.000005 -0.000121 0.000116
12 C 7.540438 1.211216 -1.793131 -0.000041 0.000036 -0.000184
13 C 7.477906 1.756774 0.795776 -0.000165 0.000087 0.000661
14 C 5.240544 1.502035 2.143696 -0.000247 0.000498 0.002778
15 C 2.979842 0.690951 0.957631 0.000086 -0.000075 0.000364
16 C 0.529860 0.449325 2.267217 -0.000003 0.000002 0.000060
17 O 0.298226 0.871043 4.576804 -0.000012 0.000076 0.000001
18 O 5.209884 2.046197 4.657322 -0.000846 -0.001090 -0.004139
19 O -4.535520 0.027749 4.199115 0.000000 0.000000 0.000000
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 116623.5 date: Thu Oct 22 20:51:48 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03225E-07
Largest S eigenvalue : 9.02466E-06
Time after variat. SCF: 116638.9
Time prior to 1st pass: 116639.1
Total DFT energy = -952.459812024789
One electron energy = -4146.318207252820
Coulomb energy = 1896.764945859813
Exchange-Corr. energy = -125.857341149931
Nuclear repulsion energy = 1422.950790518148
Numeric. integr. density = 135.999840768020
Total iterative time = 800.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000026 0.000001 -0.000004
2 C -3.104467 -2.097000 -3.232574 -0.000155 -0.000028 -0.000043
3 C -5.497708 -2.343775 -2.188196 0.000073 -0.000052 -0.000057
4 C -6.251220 -0.992557 0.111136 0.000091 -0.000046 -0.000296
5 H -7.650140 -2.047334 1.211675 0.000044 0.000008 0.000017
6 C -4.025922 -0.427194 1.694020 -0.001043 -0.000140 0.000124
7 C -1.607418 -0.289979 0.715266 -0.000134 0.000044 0.000401
8 C -1.166247 -1.017694 -1.860370 0.000113 0.000003 -0.000046
9 O 1.157706 -0.646308 -3.004483 -0.000144 -0.000046 0.000105
10 C 3.130674 0.152736 -1.668213 0.000039 0.000236 -0.000173
11 C 5.397233 0.415247 -3.027011 -0.000004 -0.000127 0.000083
12 C 7.540438 1.211216 -1.793131 0.000003 0.000047 -0.000099
13 C 7.477906 1.756774 0.795776 -0.000075 -0.000038 0.000107
14 C 5.240544 1.502035 2.143696 0.000167 0.000078 -0.000046
15 C 2.979842 0.690951 0.957631 -0.000147 -0.000192 0.000107
16 C 0.529860 0.449325 2.267217 0.000180 -0.000008 -0.000229
17 O 0.298226 0.871043 4.576804 -0.000402 0.000036 0.000199
18 O 5.209884 2.046197 4.667322 -0.000039 -0.000027 0.000028
19 O -4.525520 0.027749 4.199115 0.004641 0.000790 0.000895
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 117839.4 date: Thu Oct 22 21:12:04 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03309E-07
Largest S eigenvalue : 9.02260E-06
Time after variat. SCF: 117854.7
Time prior to 1st pass: 117854.9
Total DFT energy = -952.459809503692
One electron energy = -4145.887492948650
Coulomb energy = 1896.545880108948
Exchange-Corr. energy = -125.852017838068
Nuclear repulsion energy = 1422.733821174079
Numeric. integr. density = 135.999845069679
Total iterative time = 799.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000052 -0.000004 -0.000016
2 C -3.104467 -2.097000 -3.232574 -0.000035 0.000014 -0.000015
3 C -5.497708 -2.343775 -2.188196 0.000097 -0.000033 0.000045
4 C -6.251220 -0.992557 0.111136 -0.000050 -0.000030 0.000317
5 H -7.650140 -2.047334 1.211675 -0.000023 -0.000004 0.000006
6 C -4.025922 -0.427194 1.694020 0.001199 -0.000041 -0.000322
7 C -1.607418 -0.289979 0.715266 -0.000050 -0.000113 -0.000469
8 C -1.166247 -1.017694 -1.860370 0.000100 0.000025 -0.000000
9 O 1.157706 -0.646308 -3.004483 -0.000091 -0.000051 0.000030
10 C 3.130674 0.152736 -1.668213 0.000026 0.000237 -0.000139
11 C 5.397233 0.415247 -3.027011 -0.000006 -0.000129 0.000071
12 C 7.540438 1.211216 -1.793131 0.000002 0.000054 -0.000067
13 C 7.477906 1.756774 0.795776 -0.000037 -0.000037 0.000065
14 C 5.240544 1.502035 2.143696 0.000095 0.000062 -0.000038
15 C 2.979842 0.690951 0.957631 -0.000046 -0.000201 0.000002
16 C 0.529860 0.449325 2.267217 0.000050 0.000029 0.000114
17 O 0.298226 0.871043 4.576804 0.000333 0.000140 -0.000016
18 O 5.209884 2.046197 4.667322 -0.000026 -0.000022 0.000036
19 O -4.545520 0.027749 4.199115 -0.004786 -0.000712 -0.000632
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 119069.6 date: Thu Oct 22 21:32:34 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03247E-07
Largest S eigenvalue : 9.02833E-06
Time after variat. SCF: 119085.0
Time prior to 1st pass: 119085.2
Total DFT energy = -952.459830757165
One electron energy = -4146.080373819441
Coulomb energy = 1896.644105774267
Exchange-Corr. energy = -125.854615804856
Nuclear repulsion energy = 1422.831053092865
Numeric. integr. density = 135.999842954688
Total iterative time = 479.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000008 -0.000030
2 C -3.104467 -2.097000 -3.232574 -0.000056 -0.000001 -0.000014
3 C -5.497708 -2.343775 -2.188196 0.000017 -0.000016 0.000007
4 C -6.251220 -0.992557 0.111136 0.000039 -0.000059 -0.000153
5 H -7.650140 -2.047334 1.211675 0.000043 0.000001 0.000011
6 C -4.025922 -0.427194 1.694020 0.000060 -0.000461 -0.000472
7 C -1.607418 -0.289979 0.715266 -0.000034 0.000039 0.000004
8 C -1.166247 -1.017694 -1.860370 0.000082 0.000015 -0.000071
9 O 1.157706 -0.646308 -3.004483 -0.000105 -0.000010 0.000046
10 C 3.130674 0.152736 -1.668213 0.000014 0.000230 -0.000176
11 C 5.397233 0.415247 -3.027011 0.000006 -0.000126 0.000074
12 C 7.540438 1.211216 -1.793131 0.000002 0.000049 -0.000081
13 C 7.477906 1.756774 0.795776 -0.000045 -0.000034 0.000085
14 C 5.240544 1.502035 2.143696 0.000128 0.000070 -0.000044
15 C 2.979842 0.690951 0.957631 -0.000073 -0.000197 0.000080
16 C 0.529860 0.449325 2.267217 0.000058 -0.000072 -0.000145
17 O 0.298226 0.871043 4.576804 -0.000126 0.000162 0.000172
18 O 5.209884 2.046197 4.667322 -0.000030 -0.000022 0.000038
19 O -4.535520 0.037749 4.199115 0.000630 0.000650 0.000970
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 119975.1 date: Thu Oct 22 21:47:40 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03289E-07
Largest S eigenvalue : 9.01908E-06
Time after variat. SCF: 119990.5
Time prior to 1st pass: 119990.7
Total DFT energy = -952.459831063166
One electron energy = -4146.124154191750
Coulomb energy = 1896.666199829775
Exchange-Corr. energy = -125.854724728044
Nuclear repulsion energy = 1422.852848026852
Numeric. integr. density = 135.999842909931
Total iterative time = 479.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 0.000004 0.000008
2 C -3.104467 -2.097000 -3.232574 -0.000132 -0.000015 -0.000052
3 C -5.497708 -2.343775 -2.188196 0.000147 -0.000070 -0.000015
4 C -6.251220 -0.992557 0.111136 0.000001 -0.000015 0.000179
5 H -7.650140 -2.047334 1.211675 -0.000022 0.000002 0.000011
6 C -4.025922 -0.427194 1.694020 0.000104 0.000280 0.000281
7 C -1.607418 -0.289979 0.715266 -0.000158 -0.000107 -0.000066
8 C -1.166247 -1.017694 -1.860370 0.000134 0.000014 0.000027
9 O 1.157706 -0.646308 -3.004483 -0.000128 -0.000088 0.000084
10 C 3.130674 0.152736 -1.668213 0.000053 0.000244 -0.000133
11 C 5.397233 0.415247 -3.027011 -0.000014 -0.000130 0.000080
12 C 7.540438 1.211216 -1.793131 0.000004 0.000052 -0.000081
13 C 7.477906 1.756774 0.795776 -0.000067 -0.000042 0.000085
14 C 5.240544 1.502035 2.143696 0.000135 0.000070 -0.000040
15 C 2.979842 0.690951 0.957631 -0.000114 -0.000194 0.000031
16 C 0.529860 0.449325 2.267217 0.000172 0.000093 0.000035
17 O 0.298226 0.871043 4.576804 0.000061 0.000014 0.000004
18 O 5.209884 2.046197 4.667322 -0.000036 -0.000028 0.000025
19 O -4.535520 0.017749 4.199115 -0.000893 -0.000616 -0.000768
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 120878.5 date: Thu Oct 22 22:02:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03312E-07
Largest S eigenvalue : 9.01322E-06
Time after variat. SCF: 120893.7
Time prior to 1st pass: 120893.9
Total DFT energy = -952.459811840537
One electron energy = -4145.759301735218
Coulomb energy = 1896.479513741011
Exchange-Corr. energy = -125.853225787730
Nuclear repulsion energy = 1422.673201941401
Numeric. integr. density = 135.999842231930
Total iterative time = 477.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000032 -0.000029 -0.000082
2 C -3.104467 -2.097000 -3.232574 0.000158 0.000081 0.000033
3 C -5.497708 -2.343775 -2.188196 -0.000109 -0.000062 0.000113
4 C -6.251220 -0.992557 0.111136 0.000091 -0.000205 -0.000409
5 H -7.650140 -2.047334 1.211675 0.000031 0.000020 0.000030
6 C -4.025922 -0.427194 1.694020 0.000653 -0.000400 -0.002504
7 C -1.607418 -0.289979 0.715266 0.000120 -0.000006 -0.000098
8 C -1.166247 -1.017694 -1.860370 0.000013 -0.000107 -0.000216
9 O 1.157706 -0.646308 -3.004483 -0.000032 -0.000018 0.000075
10 C 3.130674 0.152736 -1.668213 -0.000041 0.000210 -0.000206
11 C 5.397233 0.415247 -3.027011 0.000018 -0.000124 0.000074
12 C 7.540438 1.211216 -1.793131 -0.000001 0.000045 -0.000101
13 C 7.477906 1.756774 0.795776 -0.000021 -0.000025 0.000102
14 C 5.240544 1.502035 2.143696 0.000079 0.000051 -0.000064
15 C 2.979842 0.690951 0.957631 -0.000038 -0.000165 0.000123
16 C 0.529860 0.449325 2.267217 -0.000112 -0.000110 -0.000366
17 O 0.298226 0.871043 4.576804 -0.000193 0.000111 0.000358
18 O 5.209884 2.046197 4.667322 -0.000026 -0.000017 0.000054
19 O -4.535520 0.027749 4.209115 0.000686 0.000903 0.004072
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 121766.7 date: Thu Oct 22 22:17:31 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03222E-07
Largest S eigenvalue : 9.03389E-06
Time after variat. SCF: 121782.0
Time prior to 1st pass: 121782.2
Total DFT energy = -952.459813673541
One electron energy = -4146.447227847699
Coulomb energy = 1896.831660803902
Exchange-Corr. energy = -125.856139934891
Nuclear repulsion energy = 1423.011893305147
Numeric. integr. density = 135.999843710438
Total iterative time = 475.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000045 0.000026 0.000059
2 C -3.104467 -2.097000 -3.232574 -0.000352 -0.000100 -0.000103
3 C -5.497708 -2.343775 -2.188196 0.000275 -0.000025 -0.000125
4 C -6.251220 -0.992557 0.111136 -0.000048 0.000137 0.000444
5 H -7.650140 -2.047334 1.211675 -0.000012 -0.000017 -0.000007
6 C -4.025922 -0.427194 1.694020 -0.000514 0.000240 0.002411
7 C -1.607418 -0.289979 0.715266 -0.000317 -0.000062 0.000039
8 C -1.166247 -1.017694 -1.860370 0.000206 0.000139 0.000175
9 O 1.157706 -0.646308 -3.004483 -0.000203 -0.000081 0.000054
10 C 3.130674 0.152736 -1.668213 0.000111 0.000265 -0.000102
11 C 5.397233 0.415247 -3.027011 -0.000027 -0.000131 0.000081
12 C 7.540438 1.211216 -1.793131 0.000006 0.000056 -0.000060
13 C 7.477906 1.756774 0.795776 -0.000094 -0.000051 0.000067
14 C 5.240544 1.502035 2.143696 0.000186 0.000090 -0.000021
15 C 2.979842 0.690951 0.957631 -0.000149 -0.000226 -0.000013
16 C 0.529860 0.449325 2.267217 0.000349 0.000135 0.000265
17 O 0.298226 0.871043 4.576804 0.000130 0.000064 -0.000188
18 O 5.209884 2.046197 4.667322 -0.000040 -0.000032 0.000008
19 O -4.535520 0.027749 4.189115 -0.000895 -0.000878 -0.003986
20 O -7.690809 1.447123 -0.571071 0.000000 0.000000 0.000000
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 122657.6 date: Thu Oct 22 22:32:22 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03281E-07
Largest S eigenvalue : 9.02343E-06
Time after variat. SCF: 122672.9
Time prior to 1st pass: 122673.1
Total DFT energy = -952.459829817192
One electron energy = -4146.386372143957
Coulomb energy = 1896.803703529327
Exchange-Corr. energy = -125.855656271416
Nuclear repulsion energy = 1422.978495068855
Numeric. integr. density = 135.999842337920
Total iterative time = 481.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000041 -0.000001 0.000005
2 C -3.104467 -2.097000 -3.232574 -0.000119 -0.000006 -0.000043
3 C -5.497708 -2.343775 -2.188196 0.000104 0.000145 0.000107
4 C -6.251220 -0.992557 0.111136 -0.000278 -0.000173 -0.000115
5 H -7.650140 -2.047334 1.211675 0.000070 -0.000001 0.000010
6 C -4.025922 -0.427194 1.694020 -0.000227 0.000105 -0.000303
7 C -1.607418 -0.289979 0.715266 -0.000015 -0.000028 -0.000153
8 C -1.166247 -1.017694 -1.860370 0.000096 0.000038 0.000043
9 O 1.157706 -0.646308 -3.004483 -0.000154 -0.000062 0.000072
10 C 3.130674 0.152736 -1.668213 0.000053 0.000246 -0.000126
11 C 5.397233 0.415247 -3.027011 -0.000022 -0.000132 0.000078
12 C 7.540438 1.211216 -1.793131 0.000003 0.000053 -0.000075
13 C 7.477906 1.756774 0.795776 -0.000064 -0.000041 0.000079
14 C 5.240544 1.502035 2.143696 0.000132 0.000074 -0.000038
15 C 2.979842 0.690951 0.957631 -0.000114 -0.000208 0.000024
16 C 0.529860 0.449325 2.267217 0.000133 0.000004 -0.000040
17 O 0.298226 0.871043 4.576804 -0.000029 0.000087 0.000082
18 O 5.209884 2.046197 4.667322 -0.000036 -0.000027 0.000025
19 O -4.535520 0.027749 4.199115 -0.000131 0.000030 0.000134
20 O -7.680809 1.447123 -0.571071 0.000703 -0.000719 -0.000608
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 20 xyz: 1(-) wall time: 123552.3 date: Thu Oct 22 22:47:17 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03253E-07
Largest S eigenvalue : 9.02378E-06
Time after variat. SCF: 123567.7
Time prior to 1st pass: 123567.9
Total DFT energy = -952.459828916489
One electron energy = -4145.819433125700
Coulomb energy = 1896.507297522198
Exchange-Corr. energy = -125.853691742704
Nuclear repulsion energy = 1422.705998429717
Numeric. integr. density = 135.999843550976
Total iterative time = 481.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 -0.000002 -0.000025
2 C -3.104467 -2.097000 -3.232574 -0.000071 -0.000009 -0.000019
3 C -5.497708 -2.343775 -2.188196 0.000063 -0.000231 -0.000120
4 C -6.251220 -0.992557 0.111136 0.000310 0.000109 0.000137
5 H -7.650140 -2.047334 1.211675 -0.000050 0.000002 0.000013
6 C -4.025922 -0.427194 1.694020 0.000384 -0.000283 0.000110
7 C -1.607418 -0.289979 0.715266 -0.000168 -0.000041 0.000084
8 C -1.166247 -1.017694 -1.860370 0.000120 -0.000008 -0.000088
9 O 1.157706 -0.646308 -3.004483 -0.000082 -0.000036 0.000061
10 C 3.130674 0.152736 -1.668213 0.000015 0.000228 -0.000185
11 C 5.397233 0.415247 -3.027011 0.000013 -0.000124 0.000076
12 C 7.540438 1.211216 -1.793131 0.000002 0.000048 -0.000089
13 C 7.477906 1.756774 0.795776 -0.000050 -0.000034 0.000093
14 C 5.240544 1.502035 2.143696 0.000131 0.000066 -0.000047
15 C 2.979842 0.690951 0.957631 -0.000076 -0.000183 0.000084
16 C 0.529860 0.449325 2.267217 0.000100 0.000018 -0.000072
17 O 0.298226 0.871043 4.576804 -0.000037 0.000089 0.000098
18 O 5.209884 2.046197 4.667322 -0.000030 -0.000022 0.000038
19 O -4.535520 0.027749 4.199115 -0.000123 0.000014 0.000071
20 O -7.700809 1.447123 -0.571071 -0.000792 0.000843 0.000506
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 20 xyz: 2(+) wall time: 124478.8 date: Thu Oct 22 23:02:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03252E-07
Largest S eigenvalue : 9.02214E-06
Time after variat. SCF: 124494.1
Time prior to 1st pass: 124494.3
Total DFT energy = -952.459821910604
One electron energy = -4145.906331577306
Coulomb energy = 1896.554183886818
Exchange-Corr. energy = -125.853687221446
Nuclear repulsion energy = 1422.746013001330
Numeric. integr. density = 135.999842911947
Total iterative time = 459.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 0.000000 -0.000025
2 C -3.104467 -2.097000 -3.232574 -0.000211 -0.000041 0.000011
3 C -5.497708 -2.343775 -2.188196 0.000289 -0.000253 -0.000244
4 C -6.251220 -0.992557 0.111136 -0.000227 -0.000392 0.000290
5 H -7.650140 -2.047334 1.211675 0.000165 -0.000348 0.000152
6 C -4.025922 -0.427194 1.694020 0.000357 -0.000057 -0.000046
7 C -1.607418 -0.289979 0.715266 -0.000189 -0.000034 0.000026
8 C -1.166247 -1.017694 -1.860370 0.000173 0.000000 -0.000061
9 O 1.157706 -0.646308 -3.004483 -0.000103 -0.000033 0.000075
10 C 3.130674 0.152736 -1.668213 0.000017 0.000220 -0.000220
11 C 5.397233 0.415247 -3.027011 0.000017 -0.000123 0.000073
12 C 7.540438 1.211216 -1.793131 0.000002 0.000044 -0.000108
13 C 7.477906 1.756774 0.795776 -0.000057 -0.000032 0.000111
14 C 5.240544 1.502035 2.143696 0.000159 0.000076 -0.000044
15 C 2.979842 0.690951 0.957631 -0.000119 -0.000193 0.000099
16 C 0.529860 0.449325 2.267217 0.000148 0.000010 -0.000086
17 O 0.298226 0.871043 4.576804 -0.000042 0.000095 0.000129
18 O 5.209884 2.046197 4.667322 -0.000032 -0.000021 0.000044
19 O -4.535520 0.027749 4.199115 -0.000151 0.000024 0.000152
20 O -7.690809 1.457123 -0.571071 -0.000833 0.002147 0.001515
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 20 xyz: 2(-) wall time: 125375.3 date: Thu Oct 22 23:17:40 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03282E-07
Largest S eigenvalue : 9.02516E-06
Time after variat. SCF: 125390.6
Time prior to 1st pass: 125390.7
Total DFT energy = -952.459822980331
One electron energy = -4146.299555118436
Coulomb energy = 1896.756737920761
Exchange-Corr. energy = -125.855647795088
Nuclear repulsion energy = 1422.938642012432
Numeric. integr. density = 135.999842976393
Total iterative time = 484.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 -0.000004 0.000003
2 C -3.104467 -2.097000 -3.232574 0.000021 0.000025 -0.000075
3 C -5.497708 -2.343775 -2.188196 -0.000125 0.000167 0.000233
4 C -6.251220 -0.992557 0.111136 0.000250 0.000349 -0.000272
5 H -7.650140 -2.047334 1.211675 -0.000145 0.000356 -0.000133
6 C -4.025922 -0.427194 1.694020 -0.000197 -0.000123 -0.000141
7 C -1.607418 -0.289979 0.715266 -0.000000 -0.000035 -0.000090
8 C -1.166247 -1.017694 -1.860370 0.000044 0.000030 0.000016
9 O 1.157706 -0.646308 -3.004483 -0.000130 -0.000065 0.000055
10 C 3.130674 0.152736 -1.668213 0.000051 0.000253 -0.000092
11 C 5.397233 0.415247 -3.027011 -0.000026 -0.000132 0.000082
12 C 7.540438 1.211216 -1.793131 0.000002 0.000056 -0.000055
13 C 7.477906 1.756774 0.795776 -0.000057 -0.000044 0.000061
14 C 5.240544 1.502035 2.143696 0.000104 0.000064 -0.000040
15 C 2.979842 0.690951 0.957631 -0.000071 -0.000199 0.000011
16 C 0.529860 0.449325 2.267217 0.000084 0.000011 -0.000025
17 O 0.298226 0.871043 4.576804 -0.000024 0.000081 0.000050
18 O 5.209884 2.046197 4.667322 -0.000033 -0.000028 0.000020
19 O -4.535520 0.027749 4.199115 -0.000098 0.000019 0.000051
20 O -7.690809 1.437123 -0.571071 0.000735 -0.002046 -0.001569
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 20 xyz: 3(+) wall time: 126286.7 date: Thu Oct 22 23:32:51 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03271E-07
Largest S eigenvalue : 9.03151E-06
Time after variat. SCF: 126302.0
Time prior to 1st pass: 126302.2
Total DFT energy = -952.459811009754
One electron energy = -4146.198783899257
Coulomb energy = 1896.704941695659
Exchange-Corr. energy = -125.857413912719
Nuclear repulsion energy = 1422.891445106563
Numeric. integr. density = 135.999843168294
Total iterative time = 800.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 0.000007 -0.000016
2 C -3.104467 -2.097000 -3.232574 -0.000174 -0.000058 -0.000025
3 C -5.497708 -2.343775 -2.188196 0.000253 -0.000242 0.000055
4 C -6.251220 -0.992557 0.111136 0.000133 -0.000118 -0.000754
5 H -7.650140 -2.047334 1.211675 -0.000081 0.000199 -0.000012
6 C -4.025922 -0.427194 1.694020 -0.000094 0.000037 -0.000164
7 C -1.607418 -0.289979 0.715266 -0.000067 -0.000035 -0.000096
8 C -1.166247 -1.017694 -1.860370 0.000142 0.000061 0.000038
9 O 1.157706 -0.646308 -3.004483 -0.000151 -0.000066 0.000071
10 C 3.130674 0.152736 -1.668213 0.000052 0.000243 -0.000144
11 C 5.397233 0.415247 -3.027011 -0.000014 -0.000129 0.000080
12 C 7.540438 1.211216 -1.793131 0.000004 0.000051 -0.000085
13 C 7.477906 1.756774 0.795776 -0.000063 -0.000039 0.000087
14 C 5.240544 1.502035 2.143696 0.000138 0.000074 -0.000041
15 C 2.979842 0.690951 0.957631 -0.000113 -0.000203 0.000045
16 C 0.529860 0.449325 2.267217 0.000131 0.000007 -0.000063
17 O 0.298226 0.871043 4.576804 -0.000035 0.000087 0.000093
18 O 5.209884 2.046197 4.667322 -0.000034 -0.000025 0.000031
19 O -4.535520 0.027749 4.199115 -0.000125 0.000027 0.000159
20 O -7.690809 1.447123 -0.561071 -0.000635 0.001682 0.004738
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 20 xyz: 3(-) wall time: 127529.6 date: Thu Oct 22 23:53:34 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03263E-07
Largest S eigenvalue : 9.01579E-06
Time after variat. SCF: 127544.9
Time prior to 1st pass: 127545.1
Total DFT energy = -952.459810355132
One electron energy = -4146.006624767652
Coulomb energy = 1896.605750141823
Exchange-Corr. energy = -125.851950156240
Nuclear repulsion energy = 1422.793014426936
Numeric. integr. density = 135.999842854783
Total iterative time = 799.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000010 -0.000004
2 C -3.104467 -2.097000 -3.232574 -0.000016 0.000044 -0.000033
3 C -5.497708 -2.343775 -2.188196 -0.000081 0.000156 -0.000069
4 C -6.251220 -0.992557 0.111136 -0.000097 0.000046 0.000772
5 H -7.650140 -2.047334 1.211675 0.000100 -0.000195 0.000035
6 C -4.025922 -0.427194 1.694020 0.000254 -0.000216 -0.000031
7 C -1.607418 -0.289979 0.715266 -0.000117 -0.000034 0.000025
8 C -1.166247 -1.017694 -1.860370 0.000072 -0.000032 -0.000085
9 O 1.157706 -0.646308 -3.004483 -0.000085 -0.000032 0.000064
10 C 3.130674 0.152736 -1.668213 0.000014 0.000230 -0.000169
11 C 5.397233 0.415247 -3.027011 0.000004 -0.000127 0.000075
12 C 7.540438 1.211216 -1.793131 -0.000000 0.000050 -0.000081
13 C 7.477906 1.756774 0.795776 -0.000050 -0.000036 0.000086
14 C 5.240544 1.502035 2.143696 0.000125 0.000067 -0.000043
15 C 2.979842 0.690951 0.957631 -0.000079 -0.000189 0.000064
16 C 0.529860 0.449325 2.267217 0.000100 0.000013 -0.000052
17 O 0.298226 0.871043 4.576804 -0.000031 0.000090 0.000091
18 O 5.209884 2.046197 4.667322 -0.000031 -0.000024 0.000032
19 O -4.535520 0.027749 4.199115 -0.000130 0.000017 0.000046
20 O -7.690809 1.447123 -0.581071 0.000499 -0.001467 -0.004713
21 H -4.154310 -3.166260 -6.497139 0.000000 0.000000 0.000000
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 21 xyz: 1(+) wall time: 128754.6 date: Fri Oct 23 00:13:59 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03296E-07
Largest S eigenvalue : 9.02509E-06
Time after variat. SCF: 128769.9
Time prior to 1st pass: 128770.0
Total DFT energy = -952.459811979004
One electron energy = -4146.146785066589
Coulomb energy = 1896.674833160112
Exchange-Corr. energy = -125.856046925713
Nuclear repulsion energy = 1422.868186853186
Numeric. integr. density = 135.999842083222
Total iterative time = 480.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.004187 -0.000282 -0.002186
2 C -3.104467 -2.097000 -3.232574 -0.000006 -0.000008 -0.000017
3 C -5.497708 -2.343775 -2.188196 0.000085 -0.000017 0.000029
4 C -6.251220 -0.992557 0.111136 -0.000012 -0.000025 0.000007
5 H -7.650140 -2.047334 1.211675 0.000000 -0.000006 0.000020
6 C -4.025922 -0.427194 1.694020 0.000090 -0.000087 -0.000065
7 C -1.607418 -0.289979 0.715266 -0.000073 -0.000034 -0.000026
8 C -1.166247 -1.017694 -1.860370 0.000108 0.000012 -0.000022
9 O 1.157706 -0.646308 -3.004483 -0.000111 -0.000049 0.000064
10 C 3.130674 0.152736 -1.668213 0.000035 0.000240 -0.000150
11 C 5.397233 0.415247 -3.027011 -0.000006 -0.000127 0.000082
12 C 7.540438 1.211216 -1.793131 -0.000005 0.000049 -0.000079
13 C 7.477906 1.756774 0.795776 -0.000059 -0.000039 0.000079
14 C 5.240544 1.502035 2.143696 0.000130 0.000069 -0.000049
15 C 2.979842 0.690951 0.957631 -0.000087 -0.000197 0.000045
16 C 0.529860 0.449325 2.267217 0.000125 0.000019 -0.000038
17 O 0.298226 0.871043 4.576804 -0.000034 0.000085 0.000078
18 O 5.209884 2.046197 4.667322 -0.000031 -0.000024 0.000032
19 O -4.535520 0.027749 4.199115 -0.000133 0.000024 0.000102
20 O -7.690809 1.447123 -0.571071 -0.000050 0.000071 -0.000043
21 H -4.144310 -3.166260 -6.497139 0.004121 0.000257 0.002125
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 21 xyz: 1(-) wall time: 129648.4 date: Fri Oct 23 00:28:53 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03239E-07
Largest S eigenvalue : 9.02221E-06
Time after variat. SCF: 129663.8
Time prior to 1st pass: 129663.9
Total DFT energy = -952.459813182950
One electron energy = -4146.059224708616
Coulomb energy = 1896.636214770639
Exchange-Corr. energy = -125.853310731510
Nuclear repulsion energy = 1422.816507486537
Numeric. integr. density = 135.999843961123
Total iterative time = 482.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.003994 0.000267 0.002076
2 C -3.104467 -2.097000 -3.232574 -0.000183 -0.000008 -0.000045
3 C -5.497708 -2.343775 -2.188196 0.000080 -0.000070 -0.000040
4 C -6.251220 -0.992557 0.111136 0.000052 -0.000048 0.000017
5 H -7.650140 -2.047334 1.211675 0.000021 0.000009 0.000001
6 C -4.025922 -0.427194 1.694020 0.000069 -0.000091 -0.000122
7 C -1.607418 -0.289979 0.715266 -0.000116 -0.000035 -0.000037
8 C -1.166247 -1.017694 -1.860370 0.000110 0.000018 -0.000021
9 O 1.157706 -0.646308 -3.004483 -0.000122 -0.000049 0.000067
10 C 3.130674 0.152736 -1.668213 0.000033 0.000234 -0.000161
11 C 5.397233 0.415247 -3.027011 -0.000003 -0.000129 0.000072
12 C 7.540438 1.211216 -1.793131 0.000010 0.000052 -0.000084
13 C 7.477906 1.756774 0.795776 -0.000055 -0.000036 0.000092
14 C 5.240544 1.502035 2.143696 0.000133 0.000072 -0.000036
15 C 2.979842 0.690951 0.957631 -0.000101 -0.000194 0.000066
16 C 0.529860 0.449325 2.267217 0.000107 0.000002 -0.000072
17 O 0.298226 0.871043 4.576804 -0.000032 0.000090 0.000100
18 O 5.209884 2.046197 4.667322 -0.000034 -0.000025 0.000031
19 O -4.535520 0.027749 4.199115 -0.000117 0.000019 0.000100
20 O -7.690809 1.447123 -0.571071 -0.000060 0.000071 -0.000045
21 H -4.164310 -3.166260 -6.497139 -0.003939 -0.000258 -0.001964
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 21 xyz: 2(+) wall time: 130571.0 date: Fri Oct 23 00:44:16 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03346E-07
Largest S eigenvalue : 9.02775E-06
Time after variat. SCF: 130586.4
Time prior to 1st pass: 130586.6
Total DFT energy = -952.459833497895
One electron energy = -4146.113706319638
Coulomb energy = 1896.658136150392
Exchange-Corr. energy = -125.854454698440
Nuclear repulsion energy = 1422.850191369792
Numeric. integr. density = 135.999842830549
Total iterative time = 476.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000136 -0.000082 -0.000186
2 C -3.104467 -2.097000 -3.232574 -0.000257 -0.000060 -0.000181
3 C -5.497708 -2.343775 -2.188196 0.000109 -0.000041 0.000014
4 C -6.251220 -0.992557 0.111136 0.000016 -0.000047 0.000009
5 H -7.650140 -2.047334 1.211675 0.000007 0.000001 0.000014
6 C -4.025922 -0.427194 1.694020 0.000077 -0.000094 -0.000109
7 C -1.607418 -0.289979 0.715266 -0.000093 -0.000036 -0.000052
8 C -1.166247 -1.017694 -1.860370 0.000124 0.000023 -0.000057
9 O 1.157706 -0.646308 -3.004483 -0.000117 -0.000052 0.000075
10 C 3.130674 0.152736 -1.668213 0.000028 0.000232 -0.000169
11 C 5.397233 0.415247 -3.027011 -0.000004 -0.000129 0.000076
12 C 7.540438 1.211216 -1.793131 0.000000 0.000048 -0.000090
13 C 7.477906 1.756774 0.795776 -0.000055 -0.000036 0.000090
14 C 5.240544 1.502035 2.143696 0.000133 0.000071 -0.000042
15 C 2.979842 0.690951 0.957631 -0.000103 -0.000198 0.000055
16 C 0.529860 0.449325 2.267217 0.000117 0.000011 -0.000067
17 O 0.298226 0.871043 4.576804 -0.000034 0.000090 0.000104
18 O 5.209884 2.046197 4.667322 -0.000032 -0.000024 0.000035
19 O -4.535520 0.027749 4.199115 -0.000138 0.000024 0.000124
20 O -7.690809 1.447123 -0.571071 -0.000056 0.000071 -0.000050
21 H -4.154310 -3.156260 -6.497139 0.000283 0.000125 0.000385
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 21 xyz: 2(-) wall time: 131490.2 date: Fri Oct 23 00:59:35 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03187E-07
Largest S eigenvalue : 9.01948E-06
Time after variat. SCF: 131505.6
Time prior to 1st pass: 131505.7
Total DFT energy = -952.459833326136
One electron energy = -4146.091843814796
Coulomb energy = 1896.652698901183
Exchange-Corr. energy = -125.854876067551
Nuclear repulsion energy = 1422.834187655029
Numeric. integr. density = 135.999843003187
Total iterative time = 475.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.000083 0.000083 0.000180
2 C -3.104467 -2.097000 -3.232574 0.000068 0.000045 0.000113
3 C -5.497708 -2.343775 -2.188196 0.000057 -0.000045 -0.000024
4 C -6.251220 -0.992557 0.111136 0.000024 -0.000026 0.000015
5 H -7.650140 -2.047334 1.211675 0.000014 0.000003 0.000007
6 C -4.025922 -0.427194 1.694020 0.000081 -0.000085 -0.000079
7 C -1.607418 -0.289979 0.715266 -0.000095 -0.000032 -0.000012
8 C -1.166247 -1.017694 -1.860370 0.000092 0.000006 0.000012
9 O 1.157706 -0.646308 -3.004483 -0.000116 -0.000046 0.000057
10 C 3.130674 0.152736 -1.668213 0.000039 0.000241 -0.000144
11 C 5.397233 0.415247 -3.027011 -0.000005 -0.000127 0.000078
12 C 7.540438 1.211216 -1.793131 0.000005 0.000052 -0.000073
13 C 7.477906 1.756774 0.795776 -0.000059 -0.000039 0.000081
14 C 5.240544 1.502035 2.143696 0.000130 0.000069 -0.000042
15 C 2.979842 0.690951 0.957631 -0.000086 -0.000193 0.000056
16 C 0.529860 0.449325 2.267217 0.000114 0.000011 -0.000044
17 O 0.298226 0.871043 4.576804 -0.000032 0.000086 0.000075
18 O 5.209884 2.046197 4.667322 -0.000033 -0.000025 0.000028
19 O -4.535520 0.027749 4.199115 -0.000112 0.000018 0.000078
20 O -7.690809 1.447123 -0.571071 -0.000053 0.000072 -0.000039
21 H -4.154310 -3.176260 -6.497139 -0.000238 -0.000141 -0.000321
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 21 xyz: 3(+) wall time: 132388.5 date: Fri Oct 23 01:14:33 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03244E-07
Largest S eigenvalue : 9.02375E-06
Time after variat. SCF: 132403.9
Time prior to 1st pass: 132404.1
Total DFT energy = -952.459824913464
One electron energy = -4146.150352604497
Coulomb energy = 1896.675703495942
Exchange-Corr. energy = -125.855408159037
Nuclear repulsion energy = 1422.870232354129
Numeric. integr. density = 135.999842577510
Total iterative time = 476.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.001726 -0.000272 -0.001341
2 C -3.104467 -2.097000 -3.232574 -0.000509 -0.000090 -0.000325
3 C -5.497708 -2.343775 -2.188196 0.000093 -0.000028 0.000017
4 C -6.251220 -0.992557 0.111136 0.000013 -0.000052 0.000002
5 H -7.650140 -2.047334 1.211675 0.000002 -0.000000 0.000019
6 C -4.025922 -0.427194 1.694020 0.000057 -0.000095 -0.000112
7 C -1.607418 -0.289979 0.715266 -0.000067 -0.000050 -0.000052
8 C -1.166247 -1.017694 -1.860370 0.000146 -0.000003 -0.000098
9 O 1.157706 -0.646308 -3.004483 -0.000124 -0.000040 0.000083
10 C 3.130674 0.152736 -1.668213 0.000031 0.000235 -0.000171
11 C 5.397233 0.415247 -3.027011 -0.000005 -0.000128 0.000075
12 C 7.540438 1.211216 -1.793131 0.000001 0.000048 -0.000091
13 C 7.477906 1.756774 0.795776 -0.000056 -0.000036 0.000090
14 C 5.240544 1.502035 2.143696 0.000139 0.000072 -0.000042
15 C 2.979842 0.690951 0.957631 -0.000105 -0.000200 0.000055
16 C 0.529860 0.449325 2.267217 0.000123 0.000010 -0.000071
17 O 0.298226 0.871043 4.576804 -0.000036 0.000093 0.000116
18 O 5.209884 2.046197 4.667322 -0.000031 -0.000023 0.000036
19 O -4.535520 0.027749 4.199115 -0.000142 0.000025 0.000126
20 O -7.690809 1.447123 -0.571071 -0.000054 0.000074 -0.000053
21 H -4.154310 -3.166260 -6.487139 0.002094 0.000346 0.001697
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 21 xyz: 3(-) wall time: 133290.6 date: Fri Oct 23 01:29:35 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03290E-07
Largest S eigenvalue : 9.02352E-06
Time after variat. SCF: 133305.8
Time prior to 1st pass: 133306.0
Total DFT energy = -952.459825527988
One electron energy = -4146.055418092978
Coulomb energy = 1896.635218907075
Exchange-Corr. energy = -125.853928671496
Nuclear repulsion energy = 1422.814302329411
Numeric. integr. density = 135.999843333056
Total iterative time = 477.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 0.001618 0.000267 0.001326
2 C -3.104467 -2.097000 -3.232574 0.000318 0.000071 0.000257
3 C -5.497708 -2.343775 -2.188196 0.000073 -0.000058 -0.000027
4 C -6.251220 -0.992557 0.111136 0.000027 -0.000022 0.000023
5 H -7.650140 -2.047334 1.211675 0.000019 0.000004 0.000003
6 C -4.025922 -0.427194 1.694020 0.000101 -0.000083 -0.000076
7 C -1.607418 -0.289979 0.715266 -0.000121 -0.000018 -0.000013
8 C -1.166247 -1.017694 -1.860370 0.000071 0.000032 0.000053
9 O 1.157706 -0.646308 -3.004483 -0.000109 -0.000058 0.000049
10 C 3.130674 0.152736 -1.668213 0.000036 0.000239 -0.000141
11 C 5.397233 0.415247 -3.027011 -0.000004 -0.000128 0.000079
12 C 7.540438 1.211216 -1.793131 0.000005 0.000053 -0.000073
13 C 7.477906 1.756774 0.795776 -0.000058 -0.000039 0.000082
14 C 5.240544 1.502035 2.143696 0.000124 0.000068 -0.000042
15 C 2.979842 0.690951 0.957631 -0.000084 -0.000192 0.000056
16 C 0.529860 0.449325 2.267217 0.000108 0.000011 -0.000040
17 O 0.298226 0.871043 4.576804 -0.000030 0.000083 0.000063
18 O 5.209884 2.046197 4.667322 -0.000034 -0.000026 0.000027
19 O -4.535520 0.027749 4.199115 -0.000108 0.000018 0.000076
20 O -7.690809 1.447123 -0.571071 -0.000056 0.000068 -0.000036
21 H -4.154310 -3.166260 -6.507139 -0.001994 -0.000353 -0.001626
22 H -6.884063 -3.498378 -3.158511 0.000000 0.000000 0.000000
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 22 xyz: 1(+) wall time: 134222.4 date: Fri Oct 23 01:45:07 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03271E-07
Largest S eigenvalue : 9.01905E-06
Time after variat. SCF: 134237.6
Time prior to 1st pass: 134237.9
Total DFT energy = -952.459823765340
One electron energy = -4146.151302447252
Coulomb energy = 1896.681578859997
Exchange-Corr. energy = -125.856051193780
Nuclear repulsion energy = 1422.865951015695
Numeric. integr. density = 135.999842580087
Total iterative time = 464.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000031 0.000025 -0.000014
2 C -3.104467 -2.097000 -3.232574 -0.000298 -0.000178 -0.000182
3 C -5.497708 -2.343775 -2.188196 -0.001645 -0.001175 -0.000795
4 C -6.251220 -0.992557 0.111136 0.000087 0.000003 0.000042
5 H -7.650140 -2.047334 1.211675 0.000018 0.000010 0.000004
6 C -4.025922 -0.427194 1.694020 0.000066 -0.000102 -0.000124
7 C -1.607418 -0.289979 0.715266 -0.000084 -0.000039 -0.000060
8 C -1.166247 -1.017694 -1.860370 0.000072 0.000004 0.000004
9 O 1.157706 -0.646308 -3.004483 -0.000146 -0.000061 0.000064
10 C 3.130674 0.152736 -1.668213 0.000030 0.000231 -0.000180
11 C 5.397233 0.415247 -3.027011 -0.000003 -0.000129 0.000064
12 C 7.540438 1.211216 -1.793131 0.000005 0.000049 -0.000091
13 C 7.477906 1.756774 0.795776 -0.000051 -0.000034 0.000095
14 C 5.240544 1.502035 2.143696 0.000145 0.000076 -0.000030
15 C 2.979842 0.690951 0.957631 -0.000110 -0.000199 0.000065
16 C 0.529860 0.449325 2.267217 0.000115 0.000009 -0.000075
17 O 0.298226 0.871043 4.576804 -0.000033 0.000096 0.000130
18 O 5.209884 2.046197 4.667322 -0.000032 -0.000023 0.000034
19 O -4.535520 0.027749 4.199115 -0.000144 0.000026 0.000130
20 O -7.690809 1.447123 -0.571071 -0.000048 0.000066 -0.000052
21 H -4.154310 -3.166260 -6.497139 0.000044 -0.000011 0.000060
22 H -6.874063 -3.498378 -3.158511 0.001915 0.001292 0.000883
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 22 xyz: 1(-) wall time: 135103.8 date: Fri Oct 23 01:59:48 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03263E-07
Largest S eigenvalue : 9.02830E-06
Time after variat. SCF: 135119.2
Time prior to 1st pass: 135119.3
Total DFT energy = -952.459823984093
One electron energy = -4146.054501195196
Coulomb energy = 1896.629334481237
Exchange-Corr. energy = -125.853286196162
Nuclear repulsion energy = 1422.818628926028
Numeric. integr. density = 135.999843282180
Total iterative time = 482.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000046 -0.000028 -0.000008
2 C -3.104467 -2.097000 -3.232574 0.000103 0.000162 0.000123
3 C -5.497708 -2.343775 -2.188196 0.001795 0.001059 0.000759
4 C -6.251220 -0.992557 0.111136 -0.000046 -0.000078 -0.000021
5 H -7.650140 -2.047334 1.211675 0.000003 -0.000006 0.000017
6 C -4.025922 -0.427194 1.694020 0.000091 -0.000077 -0.000068
7 C -1.607418 -0.289979 0.715266 -0.000102 -0.000030 -0.000007
8 C -1.166247 -1.017694 -1.860370 0.000144 0.000025 -0.000051
9 O 1.157706 -0.646308 -3.004483 -0.000089 -0.000037 0.000068
10 C 3.130674 0.152736 -1.668213 0.000037 0.000242 -0.000134
11 C 5.397233 0.415247 -3.027011 -0.000007 -0.000127 0.000089
12 C 7.540438 1.211216 -1.793131 0.000000 0.000051 -0.000074
13 C 7.477906 1.756774 0.795776 -0.000063 -0.000041 0.000078
14 C 5.240544 1.502035 2.143696 0.000120 0.000065 -0.000053
15 C 2.979842 0.690951 0.957631 -0.000081 -0.000192 0.000046
16 C 0.529860 0.449325 2.267217 0.000116 0.000012 -0.000039
17 O 0.298226 0.871043 4.576804 -0.000033 0.000081 0.000053
18 O 5.209884 2.046197 4.667322 -0.000033 -0.000025 0.000029
19 O -4.535520 0.027749 4.199115 -0.000108 0.000017 0.000076
20 O -7.690809 1.447123 -0.571071 -0.000062 0.000076 -0.000037
21 H -4.154310 -3.166260 -6.497139 0.000026 0.000001 0.000017
22 H -6.894063 -3.498378 -3.158511 -0.001861 -0.001190 -0.000837
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 22 xyz: 2(+) wall time: 136026.2 date: Fri Oct 23 02:15:11 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03262E-07
Largest S eigenvalue : 9.03977E-06
Time after variat. SCF: 136041.5
Time prior to 1st pass: 136041.7
Total DFT energy = -952.459827094852
One electron energy = -4146.142380694649
Coulomb energy = 1896.677902280682
Exchange-Corr. energy = -125.855859577886
Nuclear repulsion energy = 1422.860510897000
Numeric. integr. density = 135.999842784823
Total iterative time = 483.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000028 -0.000024 0.000015
2 C -3.104467 -2.097000 -3.232574 -0.000084 -0.000009 -0.000041
3 C -5.497708 -2.343775 -2.188196 -0.001053 -0.001196 -0.000879
4 C -6.251220 -0.992557 0.111136 -0.000100 -0.000073 -0.000057
5 H -7.650140 -2.047334 1.211675 0.000035 -0.000000 0.000008
6 C -4.025922 -0.427194 1.694020 0.000066 -0.000063 -0.000149
7 C -1.607418 -0.289979 0.715266 -0.000063 -0.000046 -0.000051
8 C -1.166247 -1.017694 -1.860370 0.000052 -0.000003 -0.000047
9 O 1.157706 -0.646308 -3.004483 -0.000127 -0.000025 0.000062
10 C 3.130674 0.152736 -1.668213 0.000030 0.000235 -0.000173
11 C 5.397233 0.415247 -3.027011 -0.000001 -0.000133 0.000069
12 C 7.540438 1.211216 -1.793131 0.000004 0.000050 -0.000083
13 C 7.477906 1.756774 0.795776 -0.000052 -0.000036 0.000088
14 C 5.240544 1.502035 2.143696 0.000140 0.000074 -0.000033
15 C 2.979842 0.690951 0.957631 -0.000101 -0.000196 0.000058
16 C 0.529860 0.449325 2.267217 0.000103 0.000009 -0.000073
17 O 0.298226 0.871043 4.576804 -0.000033 0.000093 0.000128
18 O 5.209884 2.046197 4.667322 -0.000032 -0.000024 0.000034
19 O -4.535520 0.027749 4.199115 -0.000148 0.000008 0.000123
20 O -7.690809 1.447123 -0.571071 -0.000041 0.000049 -0.000047
21 H -4.154310 -3.166260 -6.497139 0.000030 0.000003 0.000055
22 H -6.884063 -3.488378 -3.158511 0.001267 0.001244 0.000970
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 22 xyz: 2(-) wall time: 136949.2 date: Fri Oct 23 02:30:34 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03272E-07
Largest S eigenvalue : 9.00774E-06
Time after variat. SCF: 136964.5
Time prior to 1st pass: 136964.7
Total DFT energy = -952.459827768268
One electron energy = -4146.063338652377
Coulomb energy = 1896.632975972786
Exchange-Corr. energy = -125.853473585314
Nuclear repulsion energy = 1422.824008496636
Numeric. integr. density = 135.999843066866
Total iterative time = 474.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000049 0.000020 -0.000037
2 C -3.104467 -2.097000 -3.232574 -0.000110 -0.000005 -0.000016
3 C -5.497708 -2.343775 -2.188196 0.001201 0.001108 0.000850
4 C -6.251220 -0.992557 0.111136 0.000140 -0.000003 0.000077
5 H -7.650140 -2.047334 1.211675 -0.000014 0.000004 0.000014
6 C -4.025922 -0.427194 1.694020 0.000091 -0.000116 -0.000045
7 C -1.607418 -0.289979 0.715266 -0.000122 -0.000024 -0.000017
8 C -1.166247 -1.017694 -1.860370 0.000164 0.000032 0.000001
9 O 1.157706 -0.646308 -3.004483 -0.000109 -0.000073 0.000070
10 C 3.130674 0.152736 -1.668213 0.000038 0.000238 -0.000140
11 C 5.397233 0.415247 -3.027011 -0.000008 -0.000123 0.000084
12 C 7.540438 1.211216 -1.793131 0.000001 0.000050 -0.000081
13 C 7.477906 1.756774 0.795776 -0.000062 -0.000039 0.000085
14 C 5.240544 1.502035 2.143696 0.000124 0.000067 -0.000050
15 C 2.979842 0.690951 0.957631 -0.000090 -0.000196 0.000053
16 C 0.529860 0.449325 2.267217 0.000128 0.000012 -0.000041
17 O 0.298226 0.871043 4.576804 -0.000033 0.000084 0.000056
18 O 5.209884 2.046197 4.667322 -0.000034 -0.000025 0.000029
19 O -4.535520 0.027749 4.199115 -0.000105 0.000035 0.000083
20 O -7.690809 1.447123 -0.571071 -0.000069 0.000093 -0.000042
21 H -4.154310 -3.166260 -6.497139 0.000039 -0.000013 0.000021
22 H -6.884063 -3.508378 -3.158511 -0.001210 -0.001171 -0.000931
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 22 xyz: 3(+) wall time: 137833.7 date: Fri Oct 23 02:45:18 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03272E-07
Largest S eigenvalue : 9.02236E-06
Time after variat. SCF: 137849.0
Time prior to 1st pass: 137849.1
Total DFT energy = -952.459828216520
One electron energy = -4146.131231248208
Coulomb energy = 1896.671206125212
Exchange-Corr. energy = -125.855602514467
Nuclear repulsion energy = 1422.855799420943
Numeric. integr. density = 135.999842712357
Total iterative time = 473.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000057 0.000042 0.000024
2 C -3.104467 -2.097000 -3.232574 -0.000046 0.000038 0.000032
3 C -5.497708 -2.343775 -2.188196 -0.000663 -0.000900 -0.001038
4 C -6.251220 -0.992557 0.111136 -0.000175 -0.000185 -0.000092
5 H -7.650140 -2.047334 1.211675 0.000004 0.000017 0.000022
6 C -4.025922 -0.427194 1.694020 0.000113 -0.000144 -0.000165
7 C -1.607418 -0.289979 0.715266 -0.000098 -0.000039 -0.000075
8 C -1.166247 -1.017694 -1.860370 0.000131 0.000010 -0.000024
9 O 1.157706 -0.646308 -3.004483 -0.000119 -0.000062 0.000084
10 C 3.130674 0.152736 -1.668213 0.000031 0.000230 -0.000181
11 C 5.397233 0.415247 -3.027011 -0.000001 -0.000126 0.000069
12 C 7.540438 1.211216 -1.793131 0.000004 0.000049 -0.000094
13 C 7.477906 1.756774 0.795776 -0.000056 -0.000035 0.000097
14 C 5.240544 1.502035 2.143696 0.000145 0.000076 -0.000034
15 C 2.979842 0.690951 0.957631 -0.000116 -0.000201 0.000065
16 C 0.529860 0.449325 2.267217 0.000129 0.000013 -0.000070
17 O 0.298226 0.871043 4.576804 -0.000037 0.000094 0.000121
18 O 5.209884 2.046197 4.667322 -0.000032 -0.000024 0.000035
19 O -4.535520 0.027749 4.199115 -0.000166 0.000026 0.000126
20 O -7.690809 1.447123 -0.571071 -0.000051 0.000071 -0.000057
21 H -4.154310 -3.166260 -6.497139 0.000043 -0.000009 0.000042
22 H -6.884063 -3.498378 -3.148511 0.000885 0.000995 0.001097
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 22 xyz: 3(-) wall time: 138712.2 date: Fri Oct 23 02:59:57 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03262E-07
Largest S eigenvalue : 9.02496E-06
Time after variat. SCF: 138727.5
Time prior to 1st pass: 138727.7
Total DFT energy = -952.459828342498
One electron energy = -4146.074438792176
Coulomb energy = 1896.639627804350
Exchange-Corr. energy = -125.853726641522
Nuclear repulsion energy = 1422.828709286849
Numeric. integr. density = 135.999843128330
Total iterative time = 473.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000021 -0.000046 -0.000047
2 C -3.104467 -2.097000 -3.232574 -0.000148 -0.000052 -0.000091
3 C -5.497708 -2.343775 -2.188196 0.000820 0.000803 0.001029
4 C -6.251220 -0.992557 0.111136 0.000214 0.000107 0.000113
5 H -7.650140 -2.047334 1.211675 0.000016 -0.000014 0.000000
6 C -4.025922 -0.427194 1.694020 0.000044 -0.000036 -0.000028
7 C -1.607418 -0.289979 0.715266 -0.000087 -0.000030 0.000006
8 C -1.166247 -1.017694 -1.860370 0.000085 0.000020 -0.000022
9 O 1.157706 -0.646308 -3.004483 -0.000116 -0.000037 0.000049
10 C 3.130674 0.152736 -1.668213 0.000036 0.000243 -0.000132
11 C 5.397233 0.415247 -3.027011 -0.000008 -0.000130 0.000084
12 C 7.540438 1.211216 -1.793131 0.000001 0.000052 -0.000071
13 C 7.477906 1.756774 0.795776 -0.000059 -0.000040 0.000075
14 C 5.240544 1.502035 2.143696 0.000118 0.000065 -0.000049
15 C 2.979842 0.690951 0.957631 -0.000075 -0.000191 0.000046
16 C 0.529860 0.449325 2.267217 0.000102 0.000008 -0.000043
17 O 0.298226 0.871043 4.576804 -0.000029 0.000083 0.000062
18 O 5.209884 2.046197 4.667322 -0.000033 -0.000025 0.000029
19 O -4.535520 0.027749 4.199115 -0.000086 0.000017 0.000080
20 O -7.690809 1.447123 -0.571071 -0.000057 0.000071 -0.000034
21 H -4.154310 -3.166260 -6.497139 0.000027 -0.000001 0.000035
22 H -6.884063 -3.498378 -3.168511 -0.000839 -0.000912 -0.001076
23 H 5.387846 -0.026424 -5.019694 0.000000 0.000000 0.000000
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 23 xyz: 1(+) wall time: 139597.2 date: Fri Oct 23 03:14:42 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03188E-07
Largest S eigenvalue : 9.02424E-06
Time after variat. SCF: 139612.6
Time prior to 1st pass: 139612.7
Total DFT energy = -952.459831873110
One electron energy = -4146.086007732762
Coulomb energy = 1896.647686225480
Exchange-Corr. energy = -125.854678825121
Nuclear repulsion energy = 1422.833168459292
Numeric. integr. density = 135.999843139719
Total iterative time = 474.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000036 -0.000002 -0.000015
2 C -3.104467 -2.097000 -3.232574 -0.000094 -0.000008 -0.000035
3 C -5.497708 -2.343775 -2.188196 0.000077 -0.000044 -0.000003
4 C -6.251220 -0.992557 0.111136 0.000020 -0.000035 0.000014
5 H -7.650140 -2.047334 1.211675 0.000012 0.000002 0.000010
6 C -4.025922 -0.427194 1.694020 0.000079 -0.000088 -0.000086
7 C -1.607418 -0.289979 0.715266 -0.000100 -0.000034 -0.000026
8 C -1.166247 -1.017694 -1.860370 0.000100 0.000014 -0.000018
9 O 1.157706 -0.646308 -3.004483 -0.000090 -0.000039 0.000045
10 C 3.130674 0.152736 -1.668213 0.000078 0.000300 0.000119
11 C 5.397233 0.415247 -3.027011 -0.000571 -0.000189 0.000107
12 C 7.540438 1.211216 -1.793131 0.000054 0.000002 -0.000343
13 C 7.477906 1.756774 0.795776 -0.000092 -0.000067 0.000069
14 C 5.240544 1.502035 2.143696 0.000122 0.000069 -0.000044
15 C 2.979842 0.690951 0.957631 -0.000131 -0.000210 0.000074
16 C 0.529860 0.449325 2.267217 0.000124 0.000016 -0.000039
17 O 0.298226 0.871043 4.576804 -0.000039 0.000087 0.000087
18 O 5.209884 2.046197 4.667322 -0.000029 -0.000023 0.000030
19 O -4.535520 0.027749 4.199115 -0.000121 0.000020 0.000093
20 O -7.690809 1.447123 -0.571071 -0.000055 0.000072 -0.000043
21 H -4.154310 -3.166260 -6.497139 0.000033 -0.000006 0.000037
22 H -6.884063 -3.498378 -3.158511 0.000015 0.000033 0.000010
23 H 5.397846 -0.026424 -5.019694 0.000526 0.000084 -0.000039
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 23 xyz: 1(-) wall time: 140516.8 date: Fri Oct 23 03:30:01 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03346E-07
Largest S eigenvalue : 9.02302E-06
Time after variat. SCF: 140532.2
Time prior to 1st pass: 140532.3
Total DFT energy = -952.459831470565
One electron energy = -4146.119598588024
Coulomb energy = 1896.663097132945
Exchange-Corr. energy = -125.854639819050
Nuclear repulsion energy = 1422.851309803563
Numeric. integr. density = 135.999842712572
Total iterative time = 474.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 -0.000001 -0.000007
2 C -3.104467 -2.097000 -3.232574 -0.000095 -0.000008 -0.000031
3 C -5.497708 -2.343775 -2.188196 0.000087 -0.000042 -0.000007
4 C -6.251220 -0.992557 0.111136 0.000020 -0.000037 0.000013
5 H -7.650140 -2.047334 1.211675 0.000010 0.000001 0.000011
6 C -4.025922 -0.427194 1.694020 0.000081 -0.000089 -0.000098
7 C -1.607418 -0.289979 0.715266 -0.000090 -0.000034 -0.000036
8 C -1.166247 -1.017694 -1.860370 0.000118 0.000016 -0.000025
9 O 1.157706 -0.646308 -3.004483 -0.000138 -0.000058 0.000086
10 C 3.130674 0.152736 -1.668213 -0.000011 0.000175 -0.000426
11 C 5.397233 0.415247 -3.027011 0.000554 -0.000065 0.000063
12 C 7.540438 1.211216 -1.793131 -0.000048 0.000098 0.000179
13 C 7.477906 1.756774 0.795776 -0.000024 -0.000009 0.000103
14 C 5.240544 1.502035 2.143696 0.000137 0.000070 -0.000041
15 C 2.979842 0.690951 0.957631 -0.000055 -0.000181 0.000032
16 C 0.529860 0.449325 2.267217 0.000110 0.000006 -0.000070
17 O 0.298226 0.871043 4.576804 -0.000028 0.000089 0.000088
18 O 5.209884 2.046197 4.667322 -0.000036 -0.000027 0.000032
19 O -4.535520 0.027749 4.199115 -0.000127 0.000022 0.000105
20 O -7.690809 1.447123 -0.571071 -0.000055 0.000071 -0.000046
21 H -4.154310 -3.166260 -6.497139 0.000035 -0.000005 0.000038
22 H -6.884063 -3.498378 -3.158511 0.000016 0.000035 0.000011
23 H 5.377846 -0.026424 -5.019694 -0.000542 -0.000058 0.000011
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 23 xyz: 2(+) wall time: 141422.8 date: Fri Oct 23 03:45:07 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03323E-07
Largest S eigenvalue : 9.02362E-06
Time after variat. SCF: 141437.9
Time prior to 1st pass: 141438.0
Total DFT energy = -952.459832163046
One electron energy = -4146.111177937459
Coulomb energy = 1896.659898665302
Exchange-Corr. energy = -125.855079165951
Nuclear repulsion energy = 1422.846526275062
Numeric. integr. density = 135.999842929077
Total iterative time = 467.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000003 -0.000010
2 C -3.104467 -2.097000 -3.232574 -0.000094 -0.000009 -0.000034
3 C -5.497708 -2.343775 -2.188196 0.000082 -0.000044 -0.000005
4 C -6.251220 -0.992557 0.111136 0.000019 -0.000035 0.000013
5 H -7.650140 -2.047334 1.211675 0.000010 0.000001 0.000011
6 C -4.025922 -0.427194 1.694020 0.000078 -0.000089 -0.000092
7 C -1.607418 -0.289979 0.715266 -0.000093 -0.000034 -0.000033
8 C -1.166247 -1.017694 -1.860370 0.000110 0.000010 -0.000023
9 O 1.157706 -0.646308 -3.004483 -0.000103 -0.000070 0.000075
10 C 3.130674 0.152736 -1.668213 0.000037 0.000275 -0.000138
11 C 5.397233 0.415247 -3.027011 -0.000068 -0.000572 -0.000556
12 C 7.540438 1.211216 -1.793131 0.000008 0.000040 -0.000181
13 C 7.477906 1.756774 0.795776 -0.000083 0.000021 0.000071
14 C 5.240544 1.502035 2.143696 0.000129 0.000062 -0.000046
15 C 2.979842 0.690951 0.957631 -0.000113 -0.000164 0.000041
16 C 0.529860 0.449325 2.267217 0.000113 0.000011 -0.000055
17 O 0.298226 0.871043 4.576804 -0.000033 0.000089 0.000095
18 O 5.209884 2.046197 4.667322 -0.000031 -0.000029 0.000041
19 O -4.535520 0.027749 4.199115 -0.000125 0.000021 0.000100
20 O -7.690809 1.447123 -0.571071 -0.000054 0.000070 -0.000044
21 H -4.154310 -3.166260 -6.497139 0.000035 -0.000005 0.000039
22 H -6.884063 -3.498378 -3.158511 0.000016 0.000035 0.000010
23 H 5.387846 -0.016424 -5.019694 0.000064 0.000407 0.000700
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 23 xyz: 2(-) wall time: 142325.0 date: Fri Oct 23 04:00:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03214E-07
Largest S eigenvalue : 9.02363E-06
Time after variat. SCF: 142340.1
Time prior to 1st pass: 142340.3
Total DFT energy = -952.459832399662
One electron energy = -4146.094352152212
Coulomb energy = 1896.650848563442
Exchange-Corr. energy = -125.854241406378
Nuclear repulsion energy = 1422.837912595486
Numeric. integr. density = 135.999842921793
Total iterative time = 477.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000001 -0.000012
2 C -3.104467 -2.097000 -3.232574 -0.000095 -0.000008 -0.000032
3 C -5.497708 -2.343775 -2.188196 0.000082 -0.000043 -0.000005
4 C -6.251220 -0.992557 0.111136 0.000021 -0.000037 0.000012
5 H -7.650140 -2.047334 1.211675 0.000011 0.000002 0.000011
6 C -4.025922 -0.427194 1.694020 0.000080 -0.000089 -0.000093
7 C -1.607418 -0.289979 0.715266 -0.000097 -0.000034 -0.000031
8 C -1.166247 -1.017694 -1.860370 0.000107 0.000020 -0.000020
9 O 1.157706 -0.646308 -3.004483 -0.000130 -0.000029 0.000054
10 C 3.130674 0.152736 -1.668213 0.000034 0.000200 -0.000173
11 C 5.397233 0.415247 -3.027011 0.000059 0.000324 0.000719
12 C 7.540438 1.211216 -1.793131 -0.000004 0.000061 0.000017
13 C 7.477906 1.756774 0.795776 -0.000031 -0.000097 0.000099
14 C 5.240544 1.502035 2.143696 0.000134 0.000078 -0.000038
15 C 2.979842 0.690951 0.957631 -0.000074 -0.000227 0.000070
16 C 0.529860 0.449325 2.267217 0.000118 0.000011 -0.000054
17 O 0.298226 0.871043 4.576804 -0.000032 0.000087 0.000082
18 O 5.209884 2.046197 4.667322 -0.000034 -0.000020 0.000023
19 O -4.535520 0.027749 4.199115 -0.000124 0.000021 0.000100
20 O -7.690809 1.447123 -0.571071 -0.000055 0.000072 -0.000044
21 H -4.154310 -3.166260 -6.497139 0.000033 -0.000006 0.000037
22 H -6.884063 -3.498378 -3.158511 0.000016 0.000034 0.000010
23 H 5.387846 -0.036424 -5.019694 -0.000079 -0.000386 -0.000722
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 23 xyz: 3(+) wall time: 143219.9 date: Fri Oct 23 04:15:04 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03312E-07
Largest S eigenvalue : 9.02360E-06
Time after variat. SCF: 143235.1
Time prior to 1st pass: 143235.3
Total DFT energy = -952.459815794451
One electron energy = -4146.160897504584
Coulomb energy = 1896.685648500189
Exchange-Corr. energy = -125.856632473564
Nuclear repulsion energy = 1422.872065683508
Numeric. integr. density = 135.999842713250
Total iterative time = 477.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000043 0.000002 -0.000004
2 C -3.104467 -2.097000 -3.232574 -0.000094 -0.000011 -0.000036
3 C -5.497708 -2.343775 -2.188196 0.000088 -0.000044 -0.000008
4 C -6.251220 -0.992557 0.111136 0.000016 -0.000036 0.000012
5 H -7.650140 -2.047334 1.211675 0.000011 0.000002 0.000011
6 C -4.025922 -0.427194 1.694020 0.000077 -0.000090 -0.000097
7 C -1.607418 -0.289979 0.715266 -0.000082 -0.000035 -0.000040
8 C -1.166247 -1.017694 -1.860370 0.000115 0.000016 -0.000031
9 O 1.157706 -0.646308 -3.004483 -0.000118 -0.000036 0.000103
10 C 3.130674 0.152736 -1.668213 0.000007 0.000184 -0.000329
11 C 5.397233 0.415247 -3.027011 0.000028 -0.000779 -0.003194
12 C 7.540438 1.211216 -1.793131 0.000001 0.000021 -0.000209
13 C 7.477906 1.756774 0.795776 -0.000066 -0.000051 0.000105
14 C 5.240544 1.502035 2.143696 0.000129 0.000067 -0.000058
15 C 2.979842 0.690951 0.957631 -0.000086 -0.000211 0.000021
16 C 0.529860 0.449325 2.267217 0.000097 0.000005 -0.000070
17 O 0.298226 0.871043 4.576804 -0.000030 0.000093 0.000112
18 O 5.209884 2.046197 4.667322 -0.000034 -0.000017 0.000058
19 O -4.535520 0.027749 4.199115 -0.000130 0.000022 0.000106
20 O -7.690809 1.447123 -0.571071 -0.000053 0.000070 -0.000046
21 H -4.154310 -3.166260 -6.497139 0.000038 -0.000004 0.000042
22 H -6.884063 -3.498378 -3.158511 0.000019 0.000037 0.000013
23 H 5.387846 -0.026424 -5.009694 -0.000028 0.000737 0.003502
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 23 xyz: 3(-) wall time: 144148.5 date: Fri Oct 23 04:30:33 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03223E-07
Largest S eigenvalue : 9.02367E-06
Time after variat. SCF: 144163.7
Time prior to 1st pass: 144163.9
Total DFT energy = -952.459816068234
One electron energy = -4146.045079814114
Coulomb energy = 1896.625357067909
Exchange-Corr. energy = -125.852718556269
Nuclear repulsion energy = 1422.812625234240
Numeric. integr. density = 135.999843178479
Total iterative time = 477.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000034 -0.000005 -0.000018
2 C -3.104467 -2.097000 -3.232574 -0.000096 -0.000005 -0.000029
3 C -5.497708 -2.343775 -2.188196 0.000077 -0.000042 -0.000002
4 C -6.251220 -0.992557 0.111136 0.000023 -0.000037 0.000013
5 H -7.650140 -2.047334 1.211675 0.000011 0.000002 0.000010
6 C -4.025922 -0.427194 1.694020 0.000082 -0.000089 -0.000090
7 C -1.607418 -0.289979 0.715266 -0.000106 -0.000034 -0.000025
8 C -1.166247 -1.017694 -1.860370 0.000102 0.000014 -0.000013
9 O 1.157706 -0.646308 -3.004483 -0.000116 -0.000062 0.000028
10 C 3.130674 0.152736 -1.668213 0.000063 0.000290 0.000019
11 C 5.397233 0.415247 -3.027011 -0.000039 0.000495 0.003248
12 C 7.540438 1.211216 -1.793131 0.000003 0.000079 0.000047
13 C 7.477906 1.756774 0.795776 -0.000048 -0.000025 0.000066
14 C 5.240544 1.502035 2.143696 0.000134 0.000073 -0.000027
15 C 2.979842 0.690951 0.957631 -0.000103 -0.000180 0.000087
16 C 0.529860 0.449325 2.267217 0.000136 0.000017 -0.000041
17 O 0.298226 0.871043 4.576804 -0.000036 0.000083 0.000068
18 O 5.209884 2.046197 4.667322 -0.000032 -0.000033 0.000004
19 O -4.535520 0.027749 4.199115 -0.000120 0.000021 0.000095
20 O -7.690809 1.447123 -0.571071 -0.000056 0.000072 -0.000043
21 H -4.154310 -3.166260 -6.497139 0.000031 -0.000007 0.000034
22 H -6.884063 -3.498378 -3.158511 0.000013 0.000032 0.000008
23 H 5.387846 -0.026424 -5.029694 0.000012 -0.000679 -0.003416
24 H 9.295231 1.414842 -2.824006 0.000000 0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 24 xyz: 1(+) wall time: 145044.2 date: Fri Oct 23 04:45:29 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03299E-07
Largest S eigenvalue : 9.01931E-06
Time after variat. SCF: 145059.5
Time prior to 1st pass: 145059.6
Total DFT energy = -952.459819813507
One electron energy = -4146.045619521673
Coulomb energy = 1896.623427822829
Exchange-Corr. energy = -125.852977191629
Nuclear repulsion energy = 1422.815349076967
Numeric. integr. density = 135.999843208336
Total iterative time = 485.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 -0.000004 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000092 0.000006 0.000006
3 C -5.497708 -2.343775 -2.188196 0.000102 -0.000036 -0.000011
4 C -6.251220 -0.992557 0.111136 0.000029 -0.000050 0.000008
5 H -7.650140 -2.047334 1.211675 0.000011 0.000005 0.000009
6 C -4.025922 -0.427194 1.694020 0.000093 -0.000090 -0.000127
7 C -1.607418 -0.289979 0.715266 -0.000091 -0.000037 -0.000055
8 C -1.166247 -1.017694 -1.860370 0.000100 0.000011 -0.000030
9 O 1.157706 -0.646308 -3.004483 -0.000138 -0.000049 0.000097
10 C 3.130674 0.152736 -1.668213 0.000002 0.000204 -0.000180
11 C 5.397233 0.415247 -3.027011 -0.000213 -0.000153 0.000232
12 C 7.540438 1.211216 -1.793131 -0.002536 -0.000235 0.001047
13 C 7.477906 1.756774 0.795776 -0.000038 -0.000037 0.000096
14 C 5.240544 1.502035 2.143696 0.000121 0.000059 -0.000019
15 C 2.979842 0.690951 0.957631 -0.000106 -0.000199 0.000041
16 C 0.529860 0.449325 2.267217 0.000123 0.000008 -0.000067
17 O 0.298226 0.871043 4.576804 -0.000034 0.000087 0.000091
18 O 5.209884 2.046197 4.667322 -0.000036 -0.000028 0.000018
19 O -4.535520 0.027749 4.199115 -0.000132 0.000024 0.000116
20 O -7.690809 1.447123 -0.571071 -0.000057 0.000072 -0.000048
21 H -4.154310 -3.166260 -6.497139 0.000037 -0.000004 0.000041
22 H -6.884063 -3.498378 -3.158511 0.000023 0.000040 0.000016
23 H 5.387846 -0.026424 -5.019694 0.000002 0.000027 -0.000012
24 H 9.305231 1.414842 -2.824006 0.002732 0.000324 -0.001276
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 24 xyz: 1(-) wall time: 145953.7 date: Fri Oct 23 05:00:38 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03235E-07
Largest S eigenvalue : 9.02799E-06
Time after variat. SCF: 145969.1
Time prior to 1st pass: 145969.2
Total DFT energy = -952.459819622076
One electron energy = -4146.160308161368
Coulomb energy = 1896.687559873426
Exchange-Corr. energy = -125.856369635924
Nuclear repulsion energy = 1422.869298301790
Numeric. integr. density = 135.999842666314
Total iterative time = 487.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 0.000001 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000099 -0.000022 -0.000070
3 C -5.497708 -2.343775 -2.188196 0.000063 -0.000050 0.000000
4 C -6.251220 -0.992557 0.111136 0.000010 -0.000023 0.000017
5 H -7.650140 -2.047334 1.211675 0.000010 -0.000001 0.000012
6 C -4.025922 -0.427194 1.694020 0.000066 -0.000089 -0.000061
7 C -1.607418 -0.289979 0.715266 -0.000098 -0.000031 -0.000010
8 C -1.166247 -1.017694 -1.860370 0.000119 0.000019 -0.000014
9 O 1.157706 -0.646308 -3.004483 -0.000098 -0.000050 0.000034
10 C 3.130674 0.152736 -1.668213 0.000068 0.000270 -0.000130
11 C 5.397233 0.415247 -3.027011 0.000203 -0.000102 -0.000079
12 C 7.540438 1.211216 -1.793131 0.002600 0.000346 -0.001255
13 C 7.477906 1.756774 0.795776 -0.000077 -0.000038 0.000076
14 C 5.240544 1.502035 2.143696 0.000142 0.000082 -0.000065
15 C 2.979842 0.690951 0.957631 -0.000081 -0.000192 0.000068
16 C 0.529860 0.449325 2.267217 0.000108 0.000013 -0.000042
17 O 0.298226 0.871043 4.576804 -0.000031 0.000089 0.000087
18 O 5.209884 2.046197 4.667322 -0.000029 -0.000021 0.000045
19 O -4.535520 0.027749 4.199115 -0.000117 0.000019 0.000085
20 O -7.690809 1.447123 -0.571071 -0.000052 0.000070 -0.000041
21 H -4.154310 -3.166260 -6.497139 0.000031 -0.000006 0.000035
22 H -6.884063 -3.498378 -3.158511 0.000010 0.000029 0.000005
23 H 5.387846 -0.026424 -5.019694 -0.000018 0.000002 -0.000003
24 H 9.285231 1.414842 -2.824006 -0.002772 -0.000335 0.001323
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 24 xyz: 2(+) wall time: 146863.2 date: Fri Oct 23 05:15:48 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03128E-07
Largest S eigenvalue : 9.02086E-06
Time after variat. SCF: 146878.5
Time prior to 1st pass: 146878.7
Total DFT energy = -952.459832833279
One electron energy = -4146.095484812165
Coulomb energy = 1896.651271673090
Exchange-Corr. energy = -125.854475645370
Nuclear repulsion energy = 1422.838855951166
Numeric. integr. density = 135.999842910410
Total iterative time = 485.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000002 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000094 -0.000009 -0.000024
3 C -5.497708 -2.343775 -2.188196 0.000087 -0.000041 -0.000006
4 C -6.251220 -0.992557 0.111136 0.000021 -0.000039 0.000013
5 H -7.650140 -2.047334 1.211675 0.000012 0.000003 0.000010
6 C -4.025922 -0.427194 1.694020 0.000084 -0.000088 -0.000100
7 C -1.607418 -0.289979 0.715266 -0.000098 -0.000033 -0.000035
8 C -1.166247 -1.017694 -1.860370 0.000109 0.000012 -0.000023
9 O 1.157706 -0.646308 -3.004483 -0.000129 -0.000043 0.000070
10 C 3.130674 0.152736 -1.668213 0.000005 0.000300 -0.000178
11 C 5.397233 0.415247 -3.027011 -0.000099 -0.000104 0.000129
12 C 7.540438 1.211216 -1.793131 -0.000285 -0.000348 -0.000001
13 C 7.477906 1.756774 0.795776 0.000002 -0.000002 0.000067
14 C 5.240544 1.502035 2.143696 0.000113 0.000119 -0.000059
15 C 2.979842 0.690951 0.957631 -0.000095 -0.000207 0.000055
16 C 0.529860 0.449325 2.267217 0.000118 0.000004 -0.000056
17 O 0.298226 0.871043 4.576804 -0.000033 0.000088 0.000088
18 O 5.209884 2.046197 4.667322 -0.000029 -0.000026 0.000025
19 O -4.535520 0.027749 4.199115 -0.000124 0.000021 0.000102
20 O -7.690809 1.447123 -0.571071 -0.000055 0.000071 -0.000044
21 H -4.154310 -3.166260 -6.497139 0.000035 -0.000005 0.000038
22 H -6.884063 -3.498378 -3.158511 0.000019 0.000037 0.000011
23 H 5.387846 -0.026424 -5.019694 0.000007 -0.000026 0.000001
24 H 9.295231 1.424842 -2.824006 0.000350 0.000306 -0.000090
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 24 xyz: 2(-) wall time: 147801.4 date: Fri Oct 23 05:31:26 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03405E-07
Largest S eigenvalue : 9.02674E-06
Time after variat. SCF: 147816.8
Time prior to 1st pass: 147816.9
Total DFT energy = -952.459832808271
One electron energy = -4146.110041435012
Coulomb energy = 1896.659469454502
Exchange-Corr. energy = -125.854843623306
Nuclear repulsion energy = 1422.845582795545
Numeric. integr. density = 135.999842943801
Total iterative time = 484.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 -0.000001 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000096 -0.000008 -0.000043
3 C -5.497708 -2.343775 -2.188196 0.000076 -0.000045 -0.000003
4 C -6.251220 -0.992557 0.111136 0.000018 -0.000033 0.000014
5 H -7.650140 -2.047334 1.211675 0.000010 0.000001 0.000011
6 C -4.025922 -0.427194 1.694020 0.000076 -0.000089 -0.000084
7 C -1.607418 -0.289979 0.715266 -0.000095 -0.000035 -0.000026
8 C -1.166247 -1.017694 -1.860370 0.000108 0.000018 -0.000019
9 O 1.157706 -0.646308 -3.004483 -0.000106 -0.000056 0.000058
10 C 3.130674 0.152736 -1.668213 0.000063 0.000175 -0.000130
11 C 5.397233 0.415247 -3.027011 0.000088 -0.000153 0.000024
12 C 7.540438 1.211216 -1.793131 0.000280 0.000445 -0.000155
13 C 7.477906 1.756774 0.795776 -0.000117 -0.000072 0.000106
14 C 5.240544 1.502035 2.143696 0.000149 0.000021 -0.000025
15 C 2.979842 0.690951 0.957631 -0.000090 -0.000183 0.000056
16 C 0.529860 0.449325 2.267217 0.000112 0.000017 -0.000052
17 O 0.298226 0.871043 4.576804 -0.000032 0.000087 0.000086
18 O 5.209884 2.046197 4.667322 -0.000036 -0.000023 0.000036
19 O -4.535520 0.027749 4.199115 -0.000122 0.000021 0.000096
20 O -7.690809 1.447123 -0.571071 -0.000055 0.000071 -0.000043
21 H -4.154310 -3.166260 -6.497139 0.000033 -0.000005 0.000037
22 H -6.884063 -3.498378 -3.158511 0.000014 0.000031 0.000009
23 H 5.387846 -0.026424 -5.019694 -0.000023 0.000055 -0.000017
24 H 9.295231 1.404842 -2.824006 -0.000316 -0.000301 0.000082
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 24 xyz: 3(+) wall time: 148725.5 date: Fri Oct 23 05:46:50 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03261E-07
Largest S eigenvalue : 9.02551E-06
Time after variat. SCF: 148740.8
Time prior to 1st pass: 148741.0
Total DFT energy = -952.459827301043
One electron energy = -4146.134408575912
Coulomb energy = 1896.673358511572
Exchange-Corr. energy = -125.855662270230
Nuclear repulsion energy = 1422.856885033527
Numeric. integr. density = 135.999842759582
Total iterative time = 482.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 -0.000000 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000101 -0.000016 -0.000055
3 C -5.497708 -2.343775 -2.188196 0.000071 -0.000048 -0.000003
4 C -6.251220 -0.992557 0.111136 0.000014 -0.000028 0.000016
5 H -7.650140 -2.047334 1.211675 0.000010 -0.000000 0.000011
6 C -4.025922 -0.427194 1.694020 0.000073 -0.000089 -0.000073
7 C -1.607418 -0.289979 0.715266 -0.000099 -0.000033 -0.000017
8 C -1.166247 -1.017694 -1.860370 0.000118 0.000019 -0.000022
9 O 1.157706 -0.646308 -3.004483 -0.000127 -0.000056 0.000057
10 C 3.130674 0.152736 -1.668213 0.000026 0.000217 -0.000166
11 C 5.397233 0.415247 -3.027011 -0.000125 -0.000139 0.000194
12 C 7.540438 1.211216 -1.793131 0.001195 0.000139 -0.001346
13 C 7.477906 1.756774 0.795776 0.000222 0.000001 -0.000027
14 C 5.240544 1.502035 2.143696 0.000136 0.000046 -0.000102
15 C 2.979842 0.690951 0.957631 -0.000095 -0.000192 0.000059
16 C 0.529860 0.449325 2.267217 0.000115 0.000015 -0.000048
17 O 0.298226 0.871043 4.576804 -0.000033 0.000088 0.000089
18 O 5.209884 2.046197 4.667322 -0.000017 -0.000022 0.000024
19 O -4.535520 0.027749 4.199115 -0.000120 0.000020 0.000091
20 O -7.690809 1.447123 -0.571071 -0.000053 0.000070 -0.000042
21 H -4.154310 -3.166260 -6.497139 0.000033 -0.000006 0.000037
22 H -6.884063 -3.498378 -3.158511 0.000012 0.000031 0.000007
23 H 5.387846 -0.026424 -5.019694 -0.000006 0.000026 -0.000003
24 H 9.295231 1.414842 -2.814006 -0.001300 -0.000084 0.001318
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 24 xyz: 3(-) wall time: 149645.3 date: Fri Oct 23 06:02:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03273E-07
Largest S eigenvalue : 9.02178E-06
Time after variat. SCF: 149660.6
Time prior to 1st pass: 149660.7
Total DFT energy = -952.459827379852
One electron energy = -4146.071256677687
Coulomb energy = 1896.637460730220
Exchange-Corr. energy = -125.853668320253
Nuclear repulsion energy = 1422.827636887867
Numeric. integr. density = 135.999843099368
Total iterative time = 486.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000003 -0.000010
2 C -3.104467 -2.097000 -3.232574 -0.000089 0.000000 -0.000008
3 C -5.497708 -2.343775 -2.188196 0.000094 -0.000038 -0.000007
4 C -6.251220 -0.992557 0.111136 0.000026 -0.000046 0.000009
5 H -7.650140 -2.047334 1.211675 0.000011 0.000004 0.000010
6 C -4.025922 -0.427194 1.694020 0.000087 -0.000090 -0.000115
7 C -1.607418 -0.289979 0.715266 -0.000090 -0.000035 -0.000048
8 C -1.166247 -1.017694 -1.860370 0.000099 0.000011 -0.000023
9 O 1.157706 -0.646308 -3.004483 -0.000107 -0.000042 0.000074
10 C 3.130674 0.152736 -1.668213 0.000042 0.000257 -0.000145
11 C 5.397233 0.415247 -3.027011 0.000113 -0.000117 -0.000041
12 C 7.540438 1.211216 -1.793131 -0.001169 -0.000036 0.001183
13 C 7.477906 1.756774 0.795776 -0.000334 -0.000076 0.000197
14 C 5.240544 1.502035 2.143696 0.000126 0.000094 0.000017
15 C 2.979842 0.690951 0.957631 -0.000094 -0.000199 0.000050
16 C 0.529860 0.449325 2.267217 0.000116 0.000006 -0.000062
17 O 0.298226 0.871043 4.576804 -0.000033 0.000088 0.000089
18 O 5.209884 2.046197 4.667322 -0.000047 -0.000027 0.000039
19 O -4.535520 0.027749 4.199115 -0.000129 0.000023 0.000111
20 O -7.690809 1.447123 -0.571071 -0.000056 0.000072 -0.000047
21 H -4.154310 -3.166260 -6.497139 0.000036 -0.000004 0.000039
22 H -6.884063 -3.498378 -3.158511 0.000020 0.000038 0.000014
23 H 5.387846 -0.026424 -5.019694 -0.000010 0.000003 -0.000012
24 H 9.295231 1.414842 -2.834006 0.001299 0.000082 -0.001318
25 H 9.170247 2.379801 1.767230 0.000000 0.000000 0.000000
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 25 xyz: 1(+) wall time: 150561.1 date: Fri Oct 23 06:17:26 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03178E-07
Largest S eigenvalue : 9.02494E-06
Time after variat. SCF: 150576.4
Time prior to 1st pass: 150576.6
Total DFT energy = -952.459820660095
One electron energy = -4146.042970038829
Coulomb energy = 1896.622131449136
Exchange-Corr. energy = -125.852948665786
Nuclear repulsion energy = 1422.813966595384
Numeric. integr. density = 135.999843342017
Total iterative time = 485.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000003 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000087 0.000002 -0.000007
3 C -5.497708 -2.343775 -2.188196 0.000094 -0.000037 -0.000007
4 C -6.251220 -0.992557 0.111136 0.000028 -0.000046 0.000013
5 H -7.650140 -2.047334 1.211675 0.000011 0.000004 0.000010
6 C -4.025922 -0.427194 1.694020 0.000091 -0.000088 -0.000116
7 C -1.607418 -0.289979 0.715266 -0.000100 -0.000035 -0.000044
8 C -1.166247 -1.017694 -1.860370 0.000105 0.000013 -0.000026
9 O 1.157706 -0.646308 -3.004483 -0.000112 -0.000043 0.000087
10 C 3.130674 0.152736 -1.668213 0.000021 0.000237 -0.000148
11 C 5.397233 0.415247 -3.027011 -0.000011 -0.000141 0.000078
12 C 7.540438 1.211216 -1.793131 0.000034 0.000058 -0.000094
13 C 7.477906 1.756774 0.795776 -0.002419 -0.000767 -0.000883
14 C 5.240544 1.502035 2.143696 -0.000087 -0.000024 -0.000204
15 C 2.979842 0.690951 0.957631 -0.000142 -0.000211 0.000083
16 C 0.529860 0.449325 2.267217 0.000118 -0.000001 -0.000085
17 O 0.298226 0.871043 4.576804 -0.000032 0.000090 0.000099
18 O 5.209884 2.046197 4.667322 -0.000020 -0.000013 0.000023
19 O -4.535520 0.027749 4.199115 -0.000128 0.000022 0.000108
20 O -7.690809 1.447123 -0.571071 -0.000057 0.000073 -0.000046
21 H -4.154310 -3.166260 -6.497139 0.000035 -0.000004 0.000040
22 H -6.884063 -3.498378 -3.158511 0.000019 0.000037 0.000013
23 H 5.387846 -0.026424 -5.019694 -0.000005 0.000016 0.000006
24 H 9.295231 1.414842 -2.824006 0.000030 0.000009 -0.000014
25 H 9.180247 2.379801 1.767230 0.002554 0.000819 0.001094
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 25 xyz: 1(-) wall time: 151482.8 date: Fri Oct 23 06:32:47 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03357E-07
Largest S eigenvalue : 9.02235E-06
Time after variat. SCF: 151498.2
Time prior to 1st pass: 151498.4
Total DFT energy = -952.459820809151
One electron energy = -4146.162945380356
Coulomb energy = 1896.688846787568
Exchange-Corr. energy = -125.856395502259
Nuclear repulsion energy = 1422.870673285897
Numeric. integr. density = 135.999842546832
Total iterative time = 463.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000000 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000103 -0.000018 -0.000057
3 C -5.497708 -2.343775 -2.188196 0.000071 -0.000049 -0.000003
4 C -6.251220 -0.992557 0.111136 0.000011 -0.000027 0.000012
5 H -7.650140 -2.047334 1.211675 0.000010 -0.000000 0.000012
6 C -4.025922 -0.427194 1.694020 0.000067 -0.000091 -0.000072
7 C -1.607418 -0.289979 0.715266 -0.000089 -0.000034 -0.000020
8 C -1.166247 -1.017694 -1.860370 0.000112 0.000017 -0.000018
9 O 1.157706 -0.646308 -3.004483 -0.000122 -0.000055 0.000045
10 C 3.130674 0.152736 -1.668213 0.000048 0.000237 -0.000163
11 C 5.397233 0.415247 -3.027011 0.000003 -0.000114 0.000076
12 C 7.540438 1.211216 -1.793131 -0.000030 0.000042 -0.000071
13 C 7.477906 1.756774 0.795776 0.002356 0.000718 0.001093
14 C 5.240544 1.502035 2.143696 0.000350 0.000165 0.000122
15 C 2.979842 0.690951 0.957631 -0.000047 -0.000180 0.000027
16 C 0.529860 0.449325 2.267217 0.000113 0.000023 -0.000025
17 O 0.298226 0.871043 4.576804 -0.000033 0.000086 0.000079
18 O 5.209884 2.046197 4.667322 -0.000045 -0.000037 0.000040
19 O -4.535520 0.027749 4.199115 -0.000122 0.000020 0.000094
20 O -7.690809 1.447123 -0.571071 -0.000053 0.000070 -0.000043
21 H -4.154310 -3.166260 -6.497139 0.000033 -0.000006 0.000036
22 H -6.884063 -3.498378 -3.158511 0.000013 0.000032 0.000008
23 H 5.387846 -0.026424 -5.019694 -0.000011 0.000013 -0.000020
24 H 9.295231 1.414842 -2.824006 -0.000010 -0.000009 0.000014
25 H 9.160247 2.379801 1.767230 -0.002574 -0.000828 -0.001137
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 25 xyz: 2(+) wall time: 152379.0 date: Fri Oct 23 06:47:44 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03474E-07
Largest S eigenvalue : 9.02387E-06
Time after variat. SCF: 152394.4
Time prior to 1st pass: 152394.5
Total DFT energy = -952.459831668948
One electron energy = -4146.083161796022
Coulomb energy = 1896.644173709618
Exchange-Corr. energy = -125.854039121899
Nuclear repulsion energy = 1422.833195539356
Numeric. integr. density = 135.999842913295
Total iterative time = 483.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000002 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000091 -0.000004 -0.000022
3 C -5.497708 -2.343775 -2.188196 0.000087 -0.000041 -0.000005
4 C -6.251220 -0.992557 0.111136 0.000023 -0.000038 0.000013
5 H -7.650140 -2.047334 1.211675 0.000011 0.000003 0.000010
6 C -4.025922 -0.427194 1.694020 0.000084 -0.000089 -0.000102
7 C -1.607418 -0.289979 0.715266 -0.000094 -0.000039 -0.000036
8 C -1.166247 -1.017694 -1.860370 0.000108 0.000012 -0.000023
9 O 1.157706 -0.646308 -3.004483 -0.000115 -0.000046 0.000074
10 C 3.130674 0.152736 -1.668213 0.000033 0.000226 -0.000153
11 C 5.397233 0.415247 -3.027011 -0.000017 -0.000088 0.000055
12 C 7.540438 1.211216 -1.793131 -0.000050 0.000025 -0.000110
13 C 7.477906 1.756774 0.795776 -0.000803 -0.000540 -0.000351
14 C 5.240544 1.502035 2.143696 0.000094 0.000078 -0.000072
15 C 2.979842 0.690951 0.957631 -0.000111 -0.000159 0.000049
16 C 0.529860 0.449325 2.267217 0.000115 0.000018 -0.000065
17 O 0.298226 0.871043 4.576804 -0.000032 0.000088 0.000091
18 O 5.209884 2.046197 4.667322 -0.000016 -0.000063 0.000047
19 O -4.535520 0.027749 4.199115 -0.000125 0.000021 0.000102
20 O -7.690809 1.447123 -0.571071 -0.000056 0.000072 -0.000045
21 H -4.154310 -3.166260 -6.497139 0.000035 -0.000005 0.000039
22 H -6.884063 -3.498378 -3.158511 0.000017 0.000035 0.000011
23 H 5.387846 -0.026424 -5.019694 -0.000012 0.000023 -0.000005
24 H 9.295231 1.414842 -2.824006 0.000025 -0.000025 0.000004
25 H 9.170247 2.389801 1.767230 0.000840 0.000499 0.000493
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 25 xyz: 2(-) wall time: 153307.1 date: Fri Oct 23 07:03:12 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03062E-07
Largest S eigenvalue : 9.02344E-06
Time after variat. SCF: 153322.3
Time prior to 1st pass: 153322.4
Total DFT energy = -952.459831871316
One electron energy = -4146.122418566058
Coulomb energy = 1896.666613431998
Exchange-Corr. energy = -125.855284607035
Nuclear repulsion energy = 1422.851257869778
Numeric. integr. density = 135.999842953699
Total iterative time = 487.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000001 -0.000011
2 C -3.104467 -2.097000 -3.232574 -0.000099 -0.000012 -0.000042
3 C -5.497708 -2.343775 -2.188196 0.000078 -0.000045 -0.000005
4 C -6.251220 -0.992557 0.111136 0.000016 -0.000035 0.000012
5 H -7.650140 -2.047334 1.211675 0.000010 0.000001 0.000011
6 C -4.025922 -0.427194 1.694020 0.000075 -0.000089 -0.000085
7 C -1.607418 -0.289979 0.715266 -0.000095 -0.000029 -0.000027
8 C -1.166247 -1.017694 -1.860370 0.000110 0.000018 -0.000021
9 O 1.157706 -0.646308 -3.004483 -0.000119 -0.000053 0.000056
10 C 3.130674 0.152736 -1.668213 0.000036 0.000249 -0.000158
11 C 5.397233 0.415247 -3.027011 0.000009 -0.000168 0.000099
12 C 7.540438 1.211216 -1.793131 0.000055 0.000076 -0.000053
13 C 7.477906 1.756774 0.795776 0.000687 0.000455 0.000521
14 C 5.240544 1.502035 2.143696 0.000169 0.000063 -0.000012
15 C 2.979842 0.690951 0.957631 -0.000077 -0.000233 0.000062
16 C 0.529860 0.449325 2.267217 0.000118 0.000004 -0.000045
17 O 0.298226 0.871043 4.576804 -0.000033 0.000088 0.000086
18 O 5.209884 2.046197 4.667322 -0.000049 0.000014 0.000016
19 O -4.535520 0.027749 4.199115 -0.000124 0.000021 0.000098
20 O -7.690809 1.447123 -0.571071 -0.000053 0.000070 -0.000044
21 H -4.154310 -3.166260 -6.497139 0.000033 -0.000006 0.000037
22 H -6.884063 -3.498378 -3.158511 0.000015 0.000034 0.000010
23 H 5.387846 -0.026424 -5.019694 -0.000005 0.000006 -0.000009
24 H 9.295231 1.414842 -2.824006 -0.000005 0.000025 -0.000004
25 H 9.170247 2.369801 1.767230 -0.000809 -0.000472 -0.000496
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 25 xyz: 3(+) wall time: 154271.6 date: Fri Oct 23 07:19:16 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03205E-07
Largest S eigenvalue : 9.02386E-06
Time after variat. SCF: 154286.7
Time prior to 1st pass: 154286.9
Total DFT energy = -952.459828043892
One electron energy = -4146.079776894292
Coulomb energy = 1896.641519177632
Exchange-Corr. energy = -125.853690924988
Nuclear repulsion energy = 1422.832120597756
Numeric. integr. density = 135.999842963071
Total iterative time = 480.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000003 -0.000012
2 C -3.104467 -2.097000 -3.232574 -0.000086 -0.000002 -0.000020
3 C -5.497708 -2.343775 -2.188196 0.000085 -0.000041 -0.000004
4 C -6.251220 -0.992557 0.111136 0.000026 -0.000041 0.000013
5 H -7.650140 -2.047334 1.211675 0.000010 0.000003 0.000010
6 C -4.025922 -0.427194 1.694020 0.000085 -0.000088 -0.000102
7 C -1.607418 -0.289979 0.715266 -0.000091 -0.000033 -0.000041
8 C -1.166247 -1.017694 -1.860370 0.000105 0.000014 -0.000023
9 O 1.157706 -0.646308 -3.004483 -0.000114 -0.000045 0.000078
10 C 3.130674 0.152736 -1.668213 0.000035 0.000237 -0.000161
11 C 5.397233 0.415247 -3.027011 0.000003 -0.000148 0.000025
12 C 7.540438 1.211216 -1.793131 -0.000283 -0.000041 -0.000196
13 C 7.477906 1.756774 0.795776 -0.001058 -0.000478 -0.001048
14 C 5.240544 1.502035 2.143696 0.000245 0.000106 0.000022
15 C 2.979842 0.690951 0.957631 -0.000076 -0.000205 0.000036
16 C 0.529860 0.449325 2.267217 0.000120 0.000008 -0.000056
17 O 0.298226 0.871043 4.576804 -0.000032 0.000088 0.000090
18 O 5.209884 2.046197 4.667322 -0.000023 -0.000004 0.000068
19 O -4.535520 0.027749 4.199115 -0.000124 0.000022 0.000103
20 O -7.690809 1.447123 -0.571071 -0.000057 0.000073 -0.000045
21 H -4.154310 -3.166260 -6.497139 0.000034 -0.000005 0.000039
22 H -6.884063 -3.498378 -3.158511 0.000016 0.000034 0.000011
23 H 5.387846 -0.026424 -5.019694 -0.000019 0.000010 -0.000005
24 H 9.295231 1.414842 -2.824006 0.000022 0.000010 0.000005
25 H 9.170247 2.379801 1.777230 0.001126 0.000502 0.001206
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 25 xyz: 3(-) wall time: 155174.7 date: Fri Oct 23 07:34:19 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03329E-07
Largest S eigenvalue : 9.02343E-06
Time after variat. SCF: 155190.1
Time prior to 1st pass: 155190.2
Total DFT energy = -952.459827960849
One electron energy = -4146.125884817311
Coulomb energy = 1896.669300418992
Exchange-Corr. energy = -125.855637719988
Nuclear repulsion energy = 1422.852394157458
Numeric. integr. density = 135.999843019891
Total iterative time = 481.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000001 -0.000010
2 C -3.104467 -2.097000 -3.232574 -0.000103 -0.000014 -0.000045
3 C -5.497708 -2.343775 -2.188196 0.000080 -0.000045 -0.000006
4 C -6.251220 -0.992557 0.111136 0.000014 -0.000032 0.000012
5 H -7.650140 -2.047334 1.211675 0.000011 0.000001 0.000011
6 C -4.025922 -0.427194 1.694020 0.000074 -0.000090 -0.000085
7 C -1.607418 -0.289979 0.715266 -0.000097 -0.000035 -0.000023
8 C -1.166247 -1.017694 -1.860370 0.000112 0.000016 -0.000020
9 O 1.157706 -0.646308 -3.004483 -0.000120 -0.000053 0.000052
10 C 3.130674 0.152736 -1.668213 0.000034 0.000237 -0.000148
11 C 5.397233 0.415247 -3.027011 -0.000011 -0.000107 0.000131
12 C 7.540438 1.211216 -1.793131 0.000288 0.000143 0.000034
13 C 7.477906 1.756774 0.795776 0.000958 0.000408 0.001216
14 C 5.240544 1.502035 2.143696 0.000016 0.000033 -0.000107
15 C 2.979842 0.690951 0.957631 -0.000112 -0.000186 0.000075
16 C 0.529860 0.449325 2.267217 0.000112 0.000014 -0.000053
17 O 0.298226 0.871043 4.576804 -0.000033 0.000088 0.000088
18 O 5.209884 2.046197 4.667322 -0.000041 -0.000045 -0.000005
19 O -4.535520 0.027749 4.199115 -0.000125 0.000021 0.000098
20 O -7.690809 1.447123 -0.571071 -0.000053 0.000069 -0.000044
21 H -4.154310 -3.166260 -6.497139 0.000034 -0.000006 0.000037
22 H -6.884063 -3.498378 -3.158511 0.000015 0.000034 0.000010
23 H 5.387846 -0.026424 -5.019694 0.000003 0.000019 -0.000009
24 H 9.295231 1.414842 -2.824006 -0.000002 -0.000010 -0.000006
25 H 9.170247 2.379801 1.757230 -0.001112 -0.000490 -0.001208
26 H 6.885241 2.579826 5.130264 0.000000 0.000000 0.000000
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 26 xyz: 1(+) wall time: 156067.0 date: Fri Oct 23 07:49:12 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03326E-07
Largest S eigenvalue : 9.02315E-06
Time after variat. SCF: 156082.3
Time prior to 1st pass: 156082.5
Total DFT energy = -952.459810687396
One electron energy = -4146.050018170152
Coulomb energy = 1896.632590245278
Exchange-Corr. energy = -125.853260819635
Nuclear repulsion energy = 1422.810878057113
Numeric. integr. density = 135.999843967106
Total iterative time = 478.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000001 -0.000009
2 C -3.104467 -2.097000 -3.232574 -0.000090 -0.000005 -0.000024
3 C -5.497708 -2.343775 -2.188196 0.000088 -0.000042 -0.000008
4 C -6.251220 -0.992557 0.111136 0.000021 -0.000039 0.000008
5 H -7.650140 -2.047334 1.211675 0.000006 -0.000000 0.000013
6 C -4.025922 -0.427194 1.694020 0.000075 -0.000092 -0.000104
7 C -1.607418 -0.289979 0.715266 -0.000071 -0.000034 -0.000049
8 C -1.166247 -1.017694 -1.860370 0.000104 0.000012 -0.000027
9 O 1.157706 -0.646308 -3.004483 -0.000119 -0.000047 0.000074
10 C 3.130674 0.152736 -1.668213 0.000050 0.000237 -0.000155
11 C 5.397233 0.415247 -3.027011 -0.000000 -0.000121 0.000102
12 C 7.540438 1.211216 -1.793131 -0.000027 0.000046 -0.000082
13 C 7.477906 1.756774 0.795776 -0.000027 -0.000012 0.000155
14 C 5.240544 1.502035 2.143696 0.000108 0.000054 -0.000111
15 C 2.979842 0.690951 0.957631 -0.000077 -0.000204 0.000031
16 C 0.529860 0.449325 2.267217 0.000109 0.000008 -0.000071
17 O 0.298226 0.871043 4.576804 -0.000061 0.000085 0.000116
18 O 5.209884 2.046197 4.667322 -0.004324 -0.001364 -0.001126
19 O -4.535520 0.027749 4.199115 -0.000139 0.000021 0.000111
20 O -7.690809 1.447123 -0.571071 -0.000054 0.000071 -0.000050
21 H -4.154310 -3.166260 -6.497139 0.000035 -0.000005 0.000039
22 H -6.884063 -3.498378 -3.158511 0.000017 0.000035 0.000012
23 H 5.387846 -0.026424 -5.019694 -0.000008 0.000018 0.000009
24 H 9.295231 1.414842 -2.824006 -0.000001 -0.000001 0.000009
25 H 9.170247 2.379801 1.767230 -0.000002 0.000000 -0.000013
26 H 6.895241 2.579826 5.130264 0.004339 0.001347 0.001127
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 26 xyz: 1(-) wall time: 156985.3 date: Fri Oct 23 08:04:30 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03210E-07
Largest S eigenvalue : 9.02415E-06
Time after variat. SCF: 157000.7
Time prior to 1st pass: 157000.8
Total DFT energy = -952.459810539796
One electron energy = -4146.156077598246
Coulomb energy = 1896.678506461848
Exchange-Corr. energy = -125.856099621331
Nuclear repulsion energy = 1422.873860217933
Numeric. integr. density = 135.999842108922
Total iterative time = 482.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000002 -0.000013
2 C -3.104467 -2.097000 -3.232574 -0.000100 -0.000011 -0.000040
3 C -5.497708 -2.343775 -2.188196 0.000077 -0.000044 -0.000002
4 C -6.251220 -0.992557 0.111136 0.000019 -0.000034 0.000017
5 H -7.650140 -2.047334 1.211675 0.000015 0.000004 0.000008
6 C -4.025922 -0.427194 1.694020 0.000081 -0.000087 -0.000085
7 C -1.607418 -0.289979 0.715266 -0.000117 -0.000035 -0.000017
8 C -1.166247 -1.017694 -1.860370 0.000114 0.000018 -0.000018
9 O 1.157706 -0.646308 -3.004483 -0.000117 -0.000052 0.000056
10 C 3.130674 0.152736 -1.668213 0.000018 0.000237 -0.000156
11 C 5.397233 0.415247 -3.027011 -0.000008 -0.000134 0.000054
12 C 7.540438 1.211216 -1.793131 0.000033 0.000055 -0.000081
13 C 7.477906 1.756774 0.795776 -0.000087 -0.000064 0.000016
14 C 5.240544 1.502035 2.143696 0.000153 0.000084 0.000023
15 C 2.979842 0.690951 0.957631 -0.000114 -0.000188 0.000077
16 C 0.529860 0.449325 2.267217 0.000121 0.000013 -0.000040
17 O 0.298226 0.871043 4.576804 -0.000004 0.000091 0.000062
18 O 5.209884 2.046197 4.667322 0.004398 0.001376 0.001242
19 O -4.535520 0.027749 4.199115 -0.000111 0.000021 0.000091
20 O -7.690809 1.447123 -0.571071 -0.000055 0.000071 -0.000039
21 H -4.154310 -3.166260 -6.497139 0.000034 -0.000006 0.000037
22 H -6.884063 -3.498378 -3.158511 0.000016 0.000034 0.000010
23 H 5.387846 -0.026424 -5.019694 -0.000008 0.000012 -0.000023
24 H 9.295231 1.414842 -2.824006 0.000022 0.000001 -0.000009
25 H 9.170247 2.379801 1.767230 0.000032 0.000019 0.000010
26 H 6.875241 2.579826 5.130264 -0.004442 -0.001396 -0.001177
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 26 xyz: 2(+) wall time: 157887.3 date: Fri Oct 23 08:19:32 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.02853E-07
Largest S eigenvalue : 9.02329E-06
Time after variat. SCF: 157902.6
Time prior to 1st pass: 157902.8
Total DFT energy = -952.459831356352
One electron energy = -4146.082830158357
Coulomb energy = 1896.647507437779
Exchange-Corr. energy = -125.854329152919
Nuclear repulsion energy = 1422.829820517145
Numeric. integr. density = 135.999842963696
Total iterative time = 484.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000001 -0.000010
2 C -3.104467 -2.097000 -3.232574 -0.000094 -0.000006 -0.000028
3 C -5.497708 -2.343775 -2.188196 0.000086 -0.000043 -0.000007
4 C -6.251220 -0.992557 0.111136 0.000020 -0.000036 0.000011
5 H -7.650140 -2.047334 1.211675 0.000009 0.000001 0.000012
6 C -4.025922 -0.427194 1.694020 0.000079 -0.000090 -0.000097
7 C -1.607418 -0.289979 0.715266 -0.000086 -0.000038 -0.000037
8 C -1.166247 -1.017694 -1.860370 0.000108 0.000014 -0.000026
9 O 1.157706 -0.646308 -3.004483 -0.000116 -0.000051 0.000071
10 C 3.130674 0.152736 -1.668213 0.000031 0.000249 -0.000160
11 C 5.397233 0.415247 -3.027011 -0.000000 -0.000123 0.000088
12 C 7.540438 1.211216 -1.793131 -0.000006 0.000034 -0.000085
13 C 7.477906 1.756774 0.795776 -0.000052 -0.000043 0.000112
14 C 5.240544 1.502035 2.143696 0.000026 0.000006 -0.000112
15 C 2.979842 0.690951 0.957631 -0.000093 -0.000171 0.000025
16 C 0.529860 0.449325 2.267217 0.000115 0.000004 -0.000065
17 O 0.298226 0.871043 4.576804 -0.000038 0.000094 0.000102
18 O 5.209884 2.046197 4.667322 -0.001294 -0.000508 -0.000397
19 O -4.535520 0.027749 4.199115 -0.000129 0.000021 0.000103
20 O -7.690809 1.447123 -0.571071 -0.000054 0.000070 -0.000047
21 H -4.154310 -3.166260 -6.497139 0.000035 -0.000005 0.000038
22 H -6.884063 -3.498378 -3.158511 0.000016 0.000035 0.000011
23 H 5.387846 -0.026424 -5.019694 -0.000008 0.000018 0.000001
24 H 9.295231 1.414842 -2.824006 0.000005 -0.000000 0.000004
25 H 9.170247 2.379801 1.767230 0.000013 0.000018 -0.000006
26 H 6.885241 2.589826 5.130264 0.001385 0.000525 0.000485
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 26 xyz: 2(-) wall time: 158791.0 date: Fri Oct 23 08:34:36 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03686E-07
Largest S eigenvalue : 9.02402E-06
Time after variat. SCF: 158806.7
Time prior to 1st pass: 158806.9
Total DFT energy = -952.459831513693
One electron energy = -4146.122786844351
Coulomb energy = 1896.663371930479
Exchange-Corr. energy = -125.855004951826
Nuclear repulsion energy = 1422.854588352005
Numeric. integr. density = 135.999842958562
Total iterative time = 486.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000002 -0.000012
2 C -3.104467 -2.097000 -3.232574 -0.000096 -0.000010 -0.000036
3 C -5.497708 -2.343775 -2.188196 0.000079 -0.000044 -0.000004
4 C -6.251220 -0.992557 0.111136 0.000020 -0.000037 0.000014
5 H -7.650140 -2.047334 1.211675 0.000012 0.000003 0.000010
6 C -4.025922 -0.427194 1.694020 0.000077 -0.000089 -0.000090
7 C -1.607418 -0.289979 0.715266 -0.000103 -0.000030 -0.000027
8 C -1.166247 -1.017694 -1.860370 0.000109 0.000016 -0.000018
9 O 1.157706 -0.646308 -3.004483 -0.000119 -0.000048 0.000060
10 C 3.130674 0.152736 -1.668213 0.000037 0.000225 -0.000151
11 C 5.397233 0.415247 -3.027011 -0.000008 -0.000132 0.000068
12 C 7.540438 1.211216 -1.793131 0.000011 0.000067 -0.000079
13 C 7.477906 1.756774 0.795776 -0.000063 -0.000033 0.000059
14 C 5.240544 1.502035 2.143696 0.000239 0.000134 0.000029
15 C 2.979842 0.690951 0.957631 -0.000097 -0.000220 0.000086
16 C 0.529860 0.449325 2.267217 0.000117 0.000018 -0.000046
17 O 0.298226 0.871043 4.576804 -0.000026 0.000083 0.000076
18 O 5.209884 2.046197 4.667322 0.001223 0.000442 0.000459
19 O -4.535520 0.027749 4.199115 -0.000119 0.000022 0.000098
20 O -7.690809 1.447123 -0.571071 -0.000055 0.000072 -0.000042
21 H -4.154310 -3.166260 -6.497139 0.000034 -0.000006 0.000037
22 H -6.884063 -3.498378 -3.158511 0.000015 0.000033 0.000010
23 H 5.387846 -0.026424 -5.019694 -0.000008 0.000011 -0.000015
24 H 9.295231 1.414842 -2.824006 0.000015 0.000000 -0.000004
25 H 9.170247 2.379801 1.767230 0.000017 0.000001 0.000003
26 H 6.885241 2.569826 5.130264 -0.001348 -0.000498 -0.000487
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 26 xyz: 3(+) wall time: 159712.9 date: Fri Oct 23 08:49:58 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03348E-07
Largest S eigenvalue : 9.02595E-06
Time after variat. SCF: 159728.2
Time prior to 1st pass: 159728.4
Total DFT energy = -952.459829029342
One electron energy = -4146.071139711046
Coulomb energy = 1896.643861547396
Exchange-Corr. energy = -125.854472616659
Nuclear repulsion energy = 1422.821921750967
Numeric. integr. density = 135.999842837704
Total iterative time = 476.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 -0.000000 -0.000007
2 C -3.104467 -2.097000 -3.232574 -0.000096 -0.000005 -0.000021
3 C -5.497708 -2.343775 -2.188196 0.000094 -0.000040 -0.000009
4 C -6.251220 -0.992557 0.111136 0.000019 -0.000039 0.000009
5 H -7.650140 -2.047334 1.211675 0.000010 0.000001 0.000012
6 C -4.025922 -0.427194 1.694020 0.000079 -0.000090 -0.000103
7 C -1.607418 -0.289979 0.715266 -0.000086 -0.000035 -0.000044
8 C -1.166247 -1.017694 -1.860370 0.000111 0.000012 -0.000032
9 O 1.157706 -0.646308 -3.004483 -0.000116 -0.000046 0.000077
10 C 3.130674 0.152736 -1.668213 0.000015 0.000226 -0.000167
11 C 5.397233 0.415247 -3.027011 0.000007 -0.000122 0.000093
12 C 7.540438 1.211216 -1.793131 -0.000015 0.000045 -0.000102
13 C 7.477906 1.756774 0.795776 -0.000076 -0.000034 0.000108
14 C 5.240544 1.502035 2.143696 -0.000345 -0.000100 -0.000287
15 C 2.979842 0.690951 0.957631 -0.000075 -0.000216 -0.000025
16 C 0.529860 0.449325 2.267217 0.000116 0.000007 -0.000082
17 O 0.298226 0.871043 4.576804 -0.000022 0.000095 0.000119
18 O 5.209884 2.046197 4.667322 -0.000728 -0.000328 -0.000599
19 O -4.535520 0.027749 4.199115 -0.000133 0.000021 0.000107
20 O -7.690809 1.447123 -0.571071 -0.000052 0.000068 -0.000048
21 H -4.154310 -3.166260 -6.497139 0.000036 -0.000005 0.000039
22 H -6.884063 -3.498378 -3.158511 0.000019 0.000037 0.000013
23 H 5.387846 -0.026424 -5.019694 -0.000006 0.000018 0.000009
24 H 9.295231 1.414842 -2.824006 0.000003 -0.000000 0.000007
25 H 9.170247 2.379801 1.767230 0.000035 0.000012 -0.000001
26 H 6.885241 2.579826 5.140264 0.001164 0.000488 0.000918
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 26 xyz: 3(-) wall time: 160616.0 date: Fri Oct 23 09:05:01 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03186E-07
Largest S eigenvalue : 9.02121E-06
Time after variat. SCF: 160631.4
Time prior to 1st pass: 160631.6
Total DFT energy = -952.459829096000
One electron energy = -4146.134533873361
Coulomb energy = 1896.667025187131
Exchange-Corr. energy = -125.854859565891
Nuclear repulsion energy = 1422.862539156121
Numeric. integr. density = 135.999843112042
Total iterative time = 477.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 -0.000003 -0.000015
2 C -3.104467 -2.097000 -3.232574 -0.000094 -0.000010 -0.000042
3 C -5.497708 -2.343775 -2.188196 0.000071 -0.000046 -0.000001
4 C -6.251220 -0.992557 0.111136 0.000020 -0.000035 0.000016
5 H -7.650140 -2.047334 1.211675 0.000012 0.000002 0.000010
6 C -4.025922 -0.427194 1.694020 0.000076 -0.000090 -0.000086
7 C -1.607418 -0.289979 0.715266 -0.000102 -0.000034 -0.000021
8 C -1.166247 -1.017694 -1.860370 0.000106 0.000017 -0.000013
9 O 1.157706 -0.646308 -3.004483 -0.000119 -0.000053 0.000054
10 C 3.130674 0.152736 -1.668213 0.000053 0.000247 -0.000145
11 C 5.397233 0.415247 -3.027011 -0.000016 -0.000133 0.000063
12 C 7.540438 1.211216 -1.793131 0.000020 0.000056 -0.000060
13 C 7.477906 1.756774 0.795776 -0.000039 -0.000041 0.000064
14 C 5.240544 1.502035 2.143696 0.000611 0.000243 0.000203
15 C 2.979842 0.690951 0.957631 -0.000115 -0.000176 0.000135
16 C 0.529860 0.449325 2.267217 0.000116 0.000015 -0.000029
17 O 0.298226 0.871043 4.576804 -0.000044 0.000081 0.000059
18 O 5.209884 2.046197 4.667322 0.000654 0.000276 0.000649
19 O -4.535520 0.027749 4.199115 -0.000117 0.000021 0.000096
20 O -7.690809 1.447123 -0.571071 -0.000057 0.000074 -0.000041
21 H -4.154310 -3.166260 -6.497139 0.000033 -0.000006 0.000037
22 H -6.884063 -3.498378 -3.158511 0.000013 0.000032 0.000008
23 H 5.387846 -0.026424 -5.019694 -0.000010 0.000011 -0.000022
24 H 9.295231 1.414842 -2.824006 0.000017 0.000000 -0.000007
25 H 9.170247 2.379801 1.767230 -0.000005 0.000007 -0.000002
26 H 6.885241 2.579826 5.120264 -0.001122 -0.000477 -0.000907
27 H -2.880480 0.413399 4.962735 0.000000 0.000000 0.000000
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 27 xyz: 1(+) wall time: 161538.4 date: Fri Oct 23 09:20:23 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03262E-07
Largest S eigenvalue : 9.02165E-06
Time after variat. SCF: 161553.7
Time prior to 1st pass: 161553.9
Total DFT energy = -952.459815336087
One electron energy = -4146.089143082799
Coulomb energy = 1896.648679361323
Exchange-Corr. energy = -125.853471369492
Nuclear repulsion energy = 1422.834119754881
Numeric. integr. density = 135.999843282118
Total iterative time = 480.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000052 0.000003 0.000013
2 C -3.104467 -2.097000 -3.232574 -0.000143 -0.000013 -0.000002
3 C -5.497708 -2.343775 -2.188196 0.000159 -0.000038 -0.000050
4 C -6.251220 -0.992557 0.111136 0.000030 -0.000050 0.000036
5 H -7.650140 -2.047334 1.211675 -0.000019 -0.000010 0.000020
6 C -4.025922 -0.427194 1.694020 0.000229 -0.000145 -0.000367
7 C -1.607418 -0.289979 0.715266 -0.000132 -0.000081 -0.000164
8 C -1.166247 -1.017694 -1.860370 0.000074 0.000044 0.000060
9 O 1.157706 -0.646308 -3.004483 -0.000157 -0.000062 0.000069
10 C 3.130674 0.152736 -1.668213 0.000068 0.000253 -0.000106
11 C 5.397233 0.415247 -3.027011 -0.000024 -0.000134 0.000069
12 C 7.540438 1.211216 -1.793131 0.000011 0.000054 -0.000078
13 C 7.477906 1.756774 0.795776 -0.000060 -0.000040 0.000081
14 C 5.240544 1.502035 2.143696 0.000110 0.000068 -0.000031
15 C 2.979842 0.690951 0.957631 -0.000088 -0.000217 -0.000029
16 C 0.529860 0.449325 2.267217 0.000159 0.000105 0.000334
17 O 0.298226 0.871043 4.576804 0.000115 0.000075 -0.000177
18 O 5.209884 2.046197 4.667322 -0.000032 -0.000027 0.000024
19 O -4.535520 0.027749 4.199115 -0.003354 -0.000618 -0.001052
20 O -7.690809 1.447123 -0.571071 -0.000064 0.000074 -0.000076
21 H -4.154310 -3.166260 -6.497139 0.000047 -0.000004 0.000048
22 H -6.884063 -3.498378 -3.158511 0.000026 0.000053 0.000022
23 H 5.387846 -0.026424 -5.019694 -0.000005 0.000016 -0.000006
24 H 9.295231 1.414842 -2.824006 0.000018 0.000001 -0.000004
25 H 9.170247 2.379801 1.767230 0.000020 0.000011 -0.000000
26 H 6.885241 2.579826 5.130264 0.000022 0.000006 -0.000004
27 H -2.870480 0.413399 4.962735 0.003039 0.000655 0.001343
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 27 xyz: 1(-) wall time: 162446.8 date: Fri Oct 23 09:35:31 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03272E-07
Largest S eigenvalue : 9.02566E-06
Time after variat. SCF: 162462.1
Time prior to 1st pass: 162462.3
Total DFT energy = -952.459816068872
One electron energy = -4146.116904423624
Coulomb energy = 1896.662359677523
Exchange-Corr. energy = -125.855897942250
Nuclear repulsion energy = 1422.850626619479
Numeric. integr. density = 135.999842572538
Total iterative time = 481.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000025 -0.000006 -0.000034
2 C -3.104467 -2.097000 -3.232574 -0.000047 -0.000003 -0.000061
3 C -5.497708 -2.343775 -2.188196 0.000008 -0.000048 0.000038
4 C -6.251220 -0.992557 0.111136 0.000010 -0.000024 -0.000012
5 H -7.650140 -2.047334 1.211675 0.000039 0.000013 0.000002
6 C -4.025922 -0.427194 1.694020 -0.000070 -0.000036 0.000168
7 C -1.607418 -0.289979 0.715266 -0.000055 0.000011 0.000095
8 C -1.166247 -1.017694 -1.860370 0.000142 -0.000014 -0.000105
9 O 1.157706 -0.646308 -3.004483 -0.000079 -0.000036 0.000064
10 C 3.130674 0.152736 -1.668213 -0.000001 0.000220 -0.000204
11 C 5.397233 0.415247 -3.027011 0.000015 -0.000122 0.000085
12 C 7.540438 1.211216 -1.793131 -0.000005 0.000046 -0.000087
13 C 7.477906 1.756774 0.795776 -0.000055 -0.000036 0.000091
14 C 5.240544 1.502035 2.143696 0.000153 0.000072 -0.000053
15 C 2.979842 0.690951 0.957631 -0.000102 -0.000175 0.000137
16 C 0.529860 0.449325 2.267217 0.000072 -0.000083 -0.000441
17 O 0.298226 0.871043 4.576804 -0.000174 0.000102 0.000353
18 O 5.209884 2.046197 4.667322 -0.000033 -0.000022 0.000039
19 O -4.535520 0.027749 4.199115 0.003209 0.000695 0.001326
20 O -7.690809 1.447123 -0.571071 -0.000045 0.000068 -0.000015
21 H -4.154310 -3.166260 -6.497139 0.000022 -0.000007 0.000028
22 H -6.884063 -3.498378 -3.158511 0.000007 0.000016 -0.000001
23 H 5.387846 -0.026424 -5.019694 -0.000011 0.000014 -0.000008
24 H 9.295231 1.414842 -2.824006 0.000003 -0.000001 0.000004
25 H 9.170247 2.379801 1.767230 0.000010 0.000008 -0.000003
26 H 6.885241 2.579826 5.130264 0.000009 0.000003 0.000002
27 H -2.890480 0.413399 4.962735 -0.003021 -0.000645 -0.001395
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 27 xyz: 2(+) wall time: 163343.1 date: Fri Oct 23 09:50:28 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03276E-07
Largest S eigenvalue : 9.02294E-06
Time after variat. SCF: 163358.4
Time prior to 1st pass: 163358.6
Total DFT energy = -952.459831502600
One electron energy = -4146.093496502825
Coulomb energy = 1896.652105051569
Exchange-Corr. energy = -125.854491580726
Nuclear repulsion energy = 1422.836051529382
Numeric. integr. density = 135.999843535753
Total iterative time = 478.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000044 -0.000002 -0.000004
2 C -3.104467 -2.097000 -3.232574 -0.000102 -0.000003 -0.000020
3 C -5.497708 -2.343775 -2.188196 0.000098 -0.000032 -0.000012
4 C -6.251220 -0.992557 0.111136 0.000017 -0.000027 -0.000016
5 H -7.650140 -2.047334 1.211675 0.000008 -0.000000 0.000015
6 C -4.025922 -0.427194 1.694020 0.000011 -0.000119 -0.000215
7 C -1.607418 -0.289979 0.715266 -0.000078 -0.000042 -0.000065
8 C -1.166247 -1.017694 -1.860370 0.000089 0.000014 -0.000007
9 O 1.157706 -0.646308 -3.004483 -0.000126 -0.000056 0.000072
10 C 3.130674 0.152736 -1.668213 0.000040 0.000242 -0.000146
11 C 5.397233 0.415247 -3.027011 -0.000009 -0.000131 0.000076
12 C 7.540438 1.211216 -1.793131 0.000004 0.000052 -0.000081
13 C 7.477906 1.756774 0.795776 -0.000058 -0.000039 0.000085
14 C 5.240544 1.502035 2.143696 0.000127 0.000070 -0.000042
15 C 2.979842 0.690951 0.957631 -0.000098 -0.000187 0.000032
16 C 0.529860 0.449325 2.267217 0.000132 0.000043 0.000002
17 O 0.298226 0.871043 4.576804 -0.000004 -0.000027 0.000048
18 O 5.209884 2.046197 4.667322 -0.000033 -0.000026 0.000030
19 O -4.535520 0.027749 4.199115 -0.000751 -0.000336 -0.000222
20 O -7.690809 1.447123 -0.571071 -0.000056 0.000067 -0.000059
21 H -4.154310 -3.166260 -6.497139 0.000040 -0.000004 0.000041
22 H -6.884063 -3.498378 -3.158511 0.000022 0.000037 0.000017
23 H 5.387846 -0.026424 -5.019694 -0.000008 0.000015 -0.000005
24 H 9.295231 1.414842 -2.824006 0.000012 0.000000 -0.000001
25 H 9.170247 2.379801 1.767230 0.000017 0.000010 -0.000001
26 H 6.885241 2.579826 5.130264 0.000016 0.000005 -0.000001
27 H -2.880480 0.423399 4.962735 0.000723 0.000462 0.000465
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 27 xyz: 2(-) wall time: 164265.6 date: Fri Oct 23 10:05:50 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03258E-07
Largest S eigenvalue : 9.02440E-06
Time after variat. SCF: 164280.9
Time prior to 1st pass: 164281.1
Total DFT energy = -952.459831864627
One electron energy = -4146.111987789036
Coulomb energy = 1896.658686912859
Exchange-Corr. energy = -125.854846022702
Nuclear repulsion energy = 1422.848315034252
Numeric. integr. density = 135.999842381947
Total iterative time = 481.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000033 -0.000001 -0.000017
2 C -3.104467 -2.097000 -3.232574 -0.000088 -0.000013 -0.000043
3 C -5.497708 -2.343775 -2.188196 0.000070 -0.000053 0.000001
4 C -6.251220 -0.992557 0.111136 0.000022 -0.000046 0.000040
5 H -7.650140 -2.047334 1.211675 0.000013 0.000003 0.000008
6 C -4.025922 -0.427194 1.694020 0.000147 -0.000062 0.000024
7 C -1.607418 -0.289979 0.715266 -0.000106 -0.000026 -0.000002
8 C -1.166247 -1.017694 -1.860370 0.000127 0.000016 -0.000037
9 O 1.157706 -0.646308 -3.004483 -0.000111 -0.000043 0.000061
10 C 3.130674 0.152736 -1.668213 0.000027 0.000232 -0.000166
11 C 5.397233 0.415247 -3.027011 -0.000001 -0.000125 0.000078
12 C 7.540438 1.211216 -1.793131 0.000002 0.000049 -0.000084
13 C 7.477906 1.756774 0.795776 -0.000056 -0.000036 0.000088
14 C 5.240544 1.502035 2.143696 0.000136 0.000070 -0.000043
15 C 2.979842 0.690951 0.957631 -0.000092 -0.000205 0.000078
16 C 0.529860 0.449325 2.267217 0.000099 -0.000022 -0.000114
17 O 0.298226 0.871043 4.576804 -0.000062 0.000203 0.000133
18 O 5.209884 2.046197 4.667322 -0.000032 -0.000024 0.000033
19 O -4.535520 0.027749 4.199115 0.000488 0.000368 0.000421
20 O -7.690809 1.447123 -0.571071 -0.000053 0.000074 -0.000031
21 H -4.154310 -3.166260 -6.497139 0.000029 -0.000006 0.000035
22 H -6.884063 -3.498378 -3.158511 0.000011 0.000032 0.000004
23 H 5.387846 -0.026424 -5.019694 -0.000009 0.000014 -0.000008
24 H 9.295231 1.414842 -2.824006 0.000009 -0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000014 0.000009 -0.000002
26 H 6.885241 2.579826 5.130264 0.000014 0.000004 -0.000001
27 H -2.880480 0.403399 4.962735 -0.000581 -0.000406 -0.000451
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 27 xyz: 3(+) wall time: 165172.0 date: Fri Oct 23 10:20:57 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03245E-07
Largest S eigenvalue : 9.02718E-06
Time after variat. SCF: 165187.3
Time prior to 1st pass: 165187.5
Total DFT energy = -952.459825414640
One electron energy = -4146.056260556768
Coulomb energy = 1896.637072663900
Exchange-Corr. energy = -125.854112640759
Nuclear repulsion energy = 1422.813475118987
Numeric. integr. density = 135.999844183123
Total iterative time = 484.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000049 0.000002 0.000007
2 C -3.104467 -2.097000 -3.232574 -0.000116 -0.000002 0.000014
3 C -5.497708 -2.343775 -2.188196 0.000125 -0.000041 -0.000036
4 C -6.251220 -0.992557 0.111136 0.000054 -0.000069 -0.000066
5 H -7.650140 -2.047334 1.211675 -0.000000 -0.000001 0.000019
6 C -4.025922 -0.427194 1.694020 -0.000302 -0.000219 -0.000502
7 C -1.607418 -0.289979 0.715266 -0.000063 -0.000040 -0.000082
8 C -1.166247 -1.017694 -1.860370 0.000076 0.000008 -0.000028
9 O 1.157706 -0.646308 -3.004483 -0.000141 -0.000047 0.000096
10 C 3.130674 0.152736 -1.668213 0.000038 0.000236 -0.000160
11 C 5.397233 0.415247 -3.027011 -0.000011 -0.000129 0.000075
12 C 7.540438 1.211216 -1.793131 0.000001 0.000048 -0.000093
13 C 7.477906 1.756774 0.795776 -0.000059 -0.000037 0.000093
14 C 5.240544 1.502035 2.143696 0.000133 0.000070 -0.000045
15 C 2.979842 0.690951 0.957631 -0.000124 -0.000213 0.000031
16 C 0.529860 0.449325 2.267217 0.000216 0.000020 -0.000074
17 O 0.298226 0.871043 4.576804 -0.000101 0.000080 -0.000006
18 O 5.209884 2.046197 4.667322 -0.000035 -0.000025 0.000033
19 O -4.535520 0.027749 4.199115 -0.001153 -0.000282 -0.000863
20 O -7.690809 1.447123 -0.571071 -0.000054 0.000067 -0.000060
21 H -4.154310 -3.166260 -6.497139 0.000046 -0.000002 0.000048
22 H -6.884063 -3.498378 -3.158511 0.000034 0.000052 0.000019
23 H 5.387846 -0.026424 -5.019694 -0.000006 0.000016 -0.000001
24 H 9.295231 1.414842 -2.824006 0.000015 0.000001 -0.000003
25 H 9.170247 2.379801 1.767230 0.000021 0.000012 0.000002
26 H 6.885241 2.579826 5.130264 0.000018 0.000006 0.000005
27 H -2.880480 0.413399 4.972735 0.001431 0.000477 0.001556
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 27 xyz: 3(-) wall time: 166075.2 date: Fri Oct 23 10:36:00 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03289E-07
Largest S eigenvalue : 9.01990E-06
Time after variat. SCF: 166090.6
Time prior to 1st pass: 166090.9
Total DFT energy = -952.459825119455
One electron energy = -4146.149438200420
Coulomb energy = 1896.673825400310
Exchange-Corr. energy = -125.855232311391
Nuclear repulsion energy = 1422.871019992047
Numeric. integr. density = 135.999841732137
Total iterative time = 484.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000029 -0.000005 -0.000027
2 C -3.104467 -2.097000 -3.232574 -0.000075 -0.000013 -0.000074
3 C -5.497708 -2.343775 -2.188196 0.000044 -0.000045 0.000023
4 C -6.251220 -0.992557 0.111136 -0.000016 -0.000005 0.000088
5 H -7.650140 -2.047334 1.211675 0.000020 0.000005 0.000003
6 C -4.025922 -0.427194 1.694020 0.000462 0.000042 0.000312
7 C -1.607418 -0.289979 0.715266 -0.000120 -0.000029 0.000013
8 C -1.166247 -1.017694 -1.860370 0.000139 0.000021 -0.000018
9 O 1.157706 -0.646308 -3.004483 -0.000096 -0.000051 0.000038
10 C 3.130674 0.152736 -1.668213 0.000029 0.000238 -0.000151
11 C 5.397233 0.415247 -3.027011 0.000002 -0.000127 0.000078
12 C 7.540438 1.211216 -1.793131 0.000005 0.000052 -0.000072
13 C 7.477906 1.756774 0.795776 -0.000054 -0.000038 0.000079
14 C 5.240544 1.502035 2.143696 0.000130 0.000070 -0.000040
15 C 2.979842 0.690951 0.957631 -0.000067 -0.000179 0.000080
16 C 0.529860 0.449325 2.267217 0.000015 0.000002 -0.000038
17 O 0.298226 0.871043 4.576804 0.000034 0.000097 0.000188
18 O 5.209884 2.046197 4.667322 -0.000031 -0.000025 0.000030
19 O -4.535520 0.027749 4.199115 0.000913 0.000328 0.001061
20 O -7.690809 1.447123 -0.571071 -0.000054 0.000075 -0.000030
21 H -4.154310 -3.166260 -6.497139 0.000024 -0.000008 0.000029
22 H -6.884063 -3.498378 -3.158511 0.000001 0.000019 0.000003
23 H 5.387846 -0.026424 -5.019694 -0.000009 0.000013 -0.000012
24 H 9.295231 1.414842 -2.824006 0.000006 -0.000001 0.000002
25 H 9.170247 2.379801 1.767230 0.000009 0.000007 -0.000005
26 H 6.885241 2.579826 5.130264 0.000012 0.000002 -0.000007
27 H -2.880480 0.413399 4.952735 -0.001314 -0.000439 -0.001545
28 H -8.034345 2.277558 1.016702 0.000000 0.000000 0.000000
atom: 28 xyz: 1(+) wall time: 166985.2 date: Fri Oct 23 10:51:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03207E-07
Largest S eigenvalue : 9.02042E-06
Time after variat. SCF: 167000.5
Time prior to 1st pass: 167000.7
Total DFT energy = -952.459832097267
One electron energy = -4146.134152004572
Coulomb energy = 1896.667560760110
Exchange-Corr. energy = -125.854593072350
Nuclear repulsion energy = 1422.861352219545
Numeric. integr. density = 135.999842259421
Total iterative time = 476.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000038 -0.000004 -0.000018
2 C -3.104467 -2.097000 -3.232574 -0.000055 0.000003 -0.000046
3 C -5.497708 -2.343775 -2.188196 0.000023 -0.000001 0.000019
4 C -6.251220 -0.992557 0.111136 0.000008 0.000018 0.000167
5 H -7.650140 -2.047334 1.211675 0.000014 -0.000000 0.000011
6 C -4.025922 -0.427194 1.694020 0.000048 -0.000079 -0.000045
7 C -1.607418 -0.289979 0.715266 -0.000098 -0.000027 -0.000003
8 C -1.166247 -1.017694 -1.860370 0.000099 0.000003 -0.000033
9 O 1.157706 -0.646308 -3.004483 -0.000107 -0.000049 0.000051
10 C 3.130674 0.152736 -1.668213 0.000034 0.000238 -0.000151
11 C 5.397233 0.415247 -3.027011 -0.000002 -0.000128 0.000074
12 C 7.540438 1.211216 -1.793131 0.000004 0.000052 -0.000073
13 C 7.477906 1.756774 0.795776 -0.000052 -0.000038 0.000079
14 C 5.240544 1.502035 2.143696 0.000127 0.000070 -0.000038
15 C 2.979842 0.690951 0.957631 -0.000074 -0.000190 0.000058
16 C 0.529860 0.449325 2.267217 0.000098 0.000012 -0.000044
17 O 0.298226 0.871043 4.576804 -0.000027 0.000088 0.000079
18 O 5.209884 2.046197 4.667322 -0.000032 -0.000025 0.000029
19 O -4.535520 0.027749 4.199115 -0.000098 0.000011 0.000053
20 O -7.690809 1.447123 -0.571071 -0.000298 0.000556 0.000537
21 H -4.154310 -3.166260 -6.497139 0.000031 -0.000005 0.000035
22 H -6.884063 -3.498378 -3.158511 0.000010 0.000035 0.000008
23 H 5.387846 -0.026424 -5.019694 -0.000009 0.000014 -0.000010
24 H 9.295231 1.414842 -2.824006 0.000009 -0.000000 0.000000
25 H 9.170247 2.379801 1.767230 0.000013 0.000009 -0.000003
26 H 6.885241 2.579826 5.130264 0.000014 0.000004 -0.000003
27 H -2.880480 0.413399 4.962735 0.000054 0.000019 -0.000002
28 H -8.024345 2.277558 1.016702 0.000303 -0.000582 -0.000733
atom: 28 xyz: 1(-) wall time: 167903.3 date: Fri Oct 23 11:06:28 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03328E-07
Largest S eigenvalue : 9.02680E-06
Time after variat. SCF: 167919.0
Time prior to 1st pass: 167919.2
Total DFT energy = -952.459832441697
One electron energy = -4146.071489185819
Coulomb energy = 1896.643324118922
Exchange-Corr. energy = -125.854746321796
Nuclear repulsion energy = 1422.823078946995
Numeric. integr. density = 135.999843593784
Total iterative time = 477.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000039 0.000001 -0.000003
2 C -3.104467 -2.097000 -3.232574 -0.000135 -0.000018 -0.000017
3 C -5.497708 -2.343775 -2.188196 0.000143 -0.000085 -0.000031
4 C -6.251220 -0.992557 0.111136 0.000033 -0.000091 -0.000143
5 H -7.650140 -2.047334 1.211675 0.000006 0.000004 0.000011
6 C -4.025922 -0.427194 1.694020 0.000111 -0.000100 -0.000145
7 C -1.607418 -0.289979 0.715266 -0.000089 -0.000042 -0.000065
8 C -1.166247 -1.017694 -1.860370 0.000118 0.000027 -0.000012
9 O 1.157706 -0.646308 -3.004483 -0.000128 -0.000049 0.000082
10 C 3.130674 0.152736 -1.668213 0.000034 0.000235 -0.000160
11 C 5.397233 0.415247 -3.027011 -0.000008 -0.000128 0.000080
12 C 7.540438 1.211216 -1.793131 0.000001 0.000049 -0.000091
13 C 7.477906 1.756774 0.795776 -0.000063 -0.000038 0.000093
14 C 5.240544 1.502035 2.143696 0.000136 0.000070 -0.000047
15 C 2.979842 0.690951 0.957631 -0.000116 -0.000201 0.000052
16 C 0.529860 0.449325 2.267217 0.000133 0.000010 -0.000068
17 O 0.298226 0.871043 4.576804 -0.000039 0.000089 0.000101
18 O 5.209884 2.046197 4.667322 -0.000034 -0.000024 0.000034
19 O -4.535520 0.027749 4.199115 -0.000153 0.000031 0.000152
20 O -7.690809 1.447123 -0.571071 0.000200 -0.000422 -0.000643
21 H -4.154310 -3.166260 -6.497139 0.000039 -0.000005 0.000042
22 H -6.884063 -3.498378 -3.158511 0.000022 0.000034 0.000014
23 H 5.387846 -0.026424 -5.019694 -0.000007 0.000015 -0.000004
24 H 9.295231 1.414842 -2.824006 0.000012 0.000000 -0.000001
25 H 9.170247 2.379801 1.767230 0.000017 0.000010 -0.000000
26 H 6.885241 2.579826 5.130264 0.000017 0.000005 0.000001
27 H -2.880480 0.413399 4.962735 0.000077 0.000026 0.000011
28 H -8.044345 2.277558 1.016702 -0.000290 0.000596 0.000759
atom: 28 xyz: 2(+) wall time: 168808.0 date: Fri Oct 23 11:21:33 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03261E-07
Largest S eigenvalue : 9.02065E-06
Time after variat. SCF: 168823.4
Time prior to 1st pass: 168823.7
Total DFT energy = -952.459826559144
One electron energy = -4146.067449595882
Coulomb energy = 1896.641240965177
Exchange-Corr. energy = -125.854279017775
Nuclear repulsion energy = 1422.820661089336
Numeric. integr. density = 135.999843528353
Total iterative time = 484.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 -0.000000 -0.000006
2 C -3.104467 -2.097000 -3.232574 -0.000122 -0.000019 -0.000012
3 C -5.497708 -2.343775 -2.188196 0.000154 -0.000095 -0.000019
4 C -6.251220 -0.992557 0.111136 0.000069 -0.000144 -0.000260
5 H -7.650140 -2.047334 1.211675 -0.000006 -0.000004 0.000016
6 C -4.025922 -0.427194 1.694020 0.000109 -0.000094 -0.000137
7 C -1.607418 -0.289979 0.715266 -0.000087 -0.000040 -0.000066
8 C -1.166247 -1.017694 -1.860370 0.000118 0.000029 -0.000007
9 O 1.157706 -0.646308 -3.004483 -0.000127 -0.000050 0.000081
10 C 3.130674 0.152736 -1.668213 0.000035 0.000237 -0.000156
11 C 5.397233 0.415247 -3.027011 -0.000009 -0.000128 0.000081
12 C 7.540438 1.211216 -1.793131 0.000001 0.000049 -0.000090
13 C 7.477906 1.756774 0.795776 -0.000063 -0.000038 0.000092
14 C 5.240544 1.502035 2.143696 0.000133 0.000069 -0.000049
15 C 2.979842 0.690951 0.957631 -0.000114 -0.000202 0.000049
16 C 0.529860 0.449325 2.267217 0.000128 0.000011 -0.000070
17 O 0.298226 0.871043 4.576804 -0.000039 0.000086 0.000100
18 O 5.209884 2.046197 4.667322 -0.000033 -0.000024 0.000035
19 O -4.535520 0.027749 4.199115 -0.000157 0.000029 0.000139
20 O -7.690809 1.447123 -0.571071 0.000453 -0.001101 -0.001623
21 H -4.154310 -3.166260 -6.497139 0.000037 -0.000005 0.000040
22 H -6.884063 -3.498378 -3.158511 0.000018 0.000037 0.000010
23 H 5.387846 -0.026424 -5.019694 -0.000007 0.000015 -0.000004
24 H 9.295231 1.414842 -2.824006 0.000012 0.000000 -0.000001
25 H 9.170247 2.379801 1.767230 0.000017 0.000010 -0.000000
26 H 6.885241 2.579826 5.130264 0.000016 0.000005 0.000000
27 H -2.880480 0.413399 4.962735 0.000075 0.000028 0.000011
28 H -8.034345 2.287558 1.016702 -0.000571 0.001339 0.001845
atom: 28 xyz: 2(-) wall time: 169699.8 date: Fri Oct 23 11:36:24 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03274E-07
Largest S eigenvalue : 9.02662E-06
Time after variat. SCF: 169715.2
Time prior to 1st pass: 169715.4
Total DFT energy = -952.459826643645
One electron energy = -4146.138246352682
Coulomb energy = 1896.669648101502
Exchange-Corr. energy = -125.855061296239
Nuclear repulsion energy = 1422.863832903774
Numeric. integr. density = 135.999842365469
Total iterative time = 483.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 -0.000003 -0.000016
2 C -3.104467 -2.097000 -3.232574 -0.000066 0.000004 -0.000051
3 C -5.497708 -2.343775 -2.188196 0.000012 0.000009 0.000007
4 C -6.251220 -0.992557 0.111136 -0.000033 0.000073 0.000286
5 H -7.650140 -2.047334 1.211675 0.000027 0.000007 0.000006
6 C -4.025922 -0.427194 1.694020 0.000049 -0.000085 -0.000053
7 C -1.607418 -0.289979 0.715266 -0.000101 -0.000029 -0.000000
8 C -1.166247 -1.017694 -1.860370 0.000099 0.000001 -0.000038
9 O 1.157706 -0.646308 -3.004483 -0.000108 -0.000048 0.000051
10 C 3.130674 0.152736 -1.668213 0.000033 0.000236 -0.000155
11 C 5.397233 0.415247 -3.027011 -0.000000 -0.000128 0.000073
12 C 7.540438 1.211216 -1.793131 0.000004 0.000052 -0.000074
13 C 7.477906 1.756774 0.795776 -0.000051 -0.000038 0.000079
14 C 5.240544 1.502035 2.143696 0.000131 0.000071 -0.000035
15 C 2.979842 0.690951 0.957631 -0.000075 -0.000189 0.000061
16 C 0.529860 0.449325 2.267217 0.000104 0.000010 -0.000041
17 O 0.298226 0.871043 4.576804 -0.000028 0.000090 0.000080
18 O 5.209884 2.046197 4.667322 -0.000032 -0.000025 0.000028
19 O -4.535520 0.027749 4.199115 -0.000092 0.000014 0.000064
20 O -7.690809 1.447123 -0.571071 -0.000567 0.001234 0.001557
21 H -4.154310 -3.166260 -6.497139 0.000032 -0.000005 0.000036
22 H -6.884063 -3.498378 -3.158511 0.000015 0.000032 0.000012
23 H 5.387846 -0.026424 -5.019694 -0.000009 0.000014 -0.000010
24 H 9.295231 1.414842 -2.824006 0.000009 -0.000000 0.000001
25 H 9.170247 2.379801 1.767230 0.000013 0.000009 -0.000003
26 H 6.885241 2.579826 5.130264 0.000014 0.000004 -0.000002
27 H -2.880480 0.413399 4.962735 0.000054 0.000016 -0.000002
28 H -8.034345 2.267558 1.016702 0.000605 -0.001325 -0.001860
atom: 28 xyz: 3(+) wall time: 170624.6 date: Fri Oct 23 11:51:49 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03210E-07
Largest S eigenvalue : 9.02516E-06
Time after variat. SCF: 170639.9
Time prior to 1st pass: 170640.0
Total DFT energy = -952.459812925822
One electron energy = -4146.067965023843
Coulomb energy = 1896.641337083038
Exchange-Corr. energy = -125.853588379811
Nuclear repulsion energy = 1422.820403394794
Numeric. integr. density = 135.999843972886
Total iterative time = 474.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000037 -0.000004 -0.000008
2 C -3.104467 -2.097000 -3.232574 -0.000095 -0.000003 -0.000021
3 C -5.497708 -2.343775 -2.188196 0.000097 -0.000049 -0.000005
4 C -6.251220 -0.992557 0.111136 0.000014 0.000011 0.000086
5 H -7.650140 -2.047334 1.211675 0.000005 0.000011 0.000009
6 C -4.025922 -0.427194 1.694020 0.000081 -0.000100 -0.000087
7 C -1.607418 -0.289979 0.715266 -0.000087 -0.000031 -0.000048
8 C -1.166247 -1.017694 -1.860370 0.000103 0.000023 -0.000010
9 O 1.157706 -0.646308 -3.004483 -0.000114 -0.000049 0.000072
10 C 3.130674 0.152736 -1.668213 0.000035 0.000239 -0.000147
11 C 5.397233 0.415247 -3.027011 -0.000008 -0.000127 0.000082
12 C 7.540438 1.211216 -1.793131 0.000001 0.000050 -0.000083
13 C 7.477906 1.756774 0.795776 -0.000061 -0.000038 0.000086
14 C 5.240544 1.502035 2.143696 0.000126 0.000067 -0.000051
15 C 2.979842 0.690951 0.957631 -0.000098 -0.000199 0.000047
16 C 0.529860 0.449325 2.267217 0.000113 0.000007 -0.000061
17 O 0.298226 0.871043 4.576804 -0.000032 0.000087 0.000085
18 O 5.209884 2.046197 4.667322 -0.000033 -0.000024 0.000033
19 O -4.535520 0.027749 4.199115 -0.000129 0.000028 0.000100
20 O -7.690809 1.447123 -0.571071 0.000693 -0.001793 -0.003953
21 H -4.154310 -3.166260 -6.497139 0.000032 -0.000005 0.000037
22 H -6.884063 -3.498378 -3.158511 0.000012 0.000031 0.000008
23 H 5.387846 -0.026424 -5.019694 -0.000008 0.000015 -0.000007
24 H 9.295231 1.414842 -2.824006 0.000011 0.000000 -0.000001
25 H 9.170247 2.379801 1.767230 0.000016 0.000009 -0.000001
26 H 6.885241 2.579826 5.130264 0.000016 0.000005 -0.000001
27 H -2.880480 0.413399 4.962735 0.000062 0.000020 0.000001
28 H -8.034345 2.277558 1.026702 -0.000716 0.001819 0.003838
atom: 28 xyz: 3(-) wall time: 171511.2 date: Fri Oct 23 12:06:36 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03324E-07
Largest S eigenvalue : 9.02207E-06
Time after variat. SCF: 171526.4
Time prior to 1st pass: 171526.6
Total DFT energy = -952.459812600733
One electron energy = -4146.138000228118
Coulomb energy = 1896.669677338298
Exchange-Corr. energy = -125.855769203607
Nuclear repulsion energy = 1422.864279492695
Numeric. integr. density = 135.999842051451
Total iterative time = 476.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.565069 -3.044078 -5.627478 -0.000040 0.000001 -0.000013
2 C -3.104467 -2.097000 -3.232574 -0.000095 -0.000013 -0.000042
3 C -5.497708 -2.343775 -2.188196 0.000069 -0.000037 -0.000006
4 C -6.251220 -0.992557 0.111136 0.000025 -0.000085 -0.000063
5 H -7.650140 -2.047334 1.211675 0.000016 -0.000008 0.000013
6 C -4.025922 -0.427194 1.694020 0.000077 -0.000078 -0.000102
7 C -1.607418 -0.289979 0.715266 -0.000100 -0.000037 -0.000018
8 C -1.166247 -1.017694 -1.860370 0.000114 0.000007 -0.000035
9 O 1.157706 -0.646308 -3.004483 -0.000121 -0.000050 0.000060
10 C 3.130674 0.152736 -1.668213 0.000034 0.000235 -0.000164
11 C 5.397233 0.415247 -3.027011 -0.000002 -0.000129 0.000072
12 C 7.540438 1.211216 -1.793131 0.000005 0.000051 -0.000081
13 C 7.477906 1.756774 0.795776 -0.000053 -0.000037 0.000086
14 C 5.240544 1.502035 2.143696 0.000137 0.000073 -0.000033
15 C 2.979842 0.690951 0.957631 -0.000091 -0.000192 0.000063
16 C 0.529860 0.449325 2.267217 0.000119 0.000014 -0.000050
17 O 0.298226 0.871043 4.576804 -0.000035 0.000089 0.000095
18 O 5.209884 2.046197 4.667322 -0.000032 -0.000025 0.000030
19 O -4.535520 0.027749 4.199115 -0.000122 0.000015 0.000104
20 O -7.690809 1.447123 -0.571071 -0.000835 0.002015 0.003973
21 H -4.154310 -3.166260 -6.497139 0.000037 -0.000005 0.000039
22 H -6.884063 -3.498378 -3.158511 0.000020 0.000037 0.000013
23 H 5.387846 -0.026424 -5.019694 -0.000009 0.000014 -0.000008
24 H 9.295231 1.414842 -2.824006 0.000010 0.000000 -0.000000
25 H 9.170247 2.379801 1.767230 0.000015 0.000009 -0.000002
26 H 6.885241 2.579826 5.130264 0.000014 0.000004 -0.000001
27 H -2.880480 0.413399 4.962735 0.000069 0.000024 0.000008
28 H -8.034345 2.277558 1.006702 0.000773 -0.001891 -0.003936
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.5169 0.0089 0.1460 -0.1099 -0.0015 0.0093 -0.0058 0.0183
2 0.0089 0.0711 0.1203 0.0121 -0.0680 -0.0644 0.0046 0.0045
3 0.1460 0.1203 0.4105 0.0585 -0.0698 -0.2126 0.0113 -0.0177
4 -0.1099 0.0121 0.0585 0.6724 0.1334 -0.0157 -0.2931 -0.0368
5 -0.0015 -0.0680 -0.0698 0.1334 0.2483 0.1768 -0.0281 -0.0686
6 0.0093 -0.0644 -0.2126 -0.0157 0.1768 0.5714 0.1051 -0.0175
7 -0.0058 0.0046 0.0113 -0.2931 -0.0281 0.1051 0.6408 0.1323
8 0.0183 0.0045 -0.0177 -0.0368 -0.0686 -0.0175 0.1323 0.2963
9 0.0436 -0.0077 -0.0330 0.0554 -0.0281 -0.1346 -0.0798 0.2183
10 -0.0031 -0.0010 0.0022 0.0041 0.0181 0.0274 -0.1069 -0.0060
11 -0.0060 0.0072 0.0032 0.0187 0.0040 0.0037 -0.0071 -0.1022
12 -0.0003 -0.0015 0.0038 0.0391 0.0070 -0.0137 0.0258 -0.0823
13 -0.0004 -0.0004 -0.0007 -0.0005 -0.0013 0.0033 -0.0055 0.0009
14 0.0010 -0.0010 -0.0013 -0.0044 0.0013 -0.0007 0.0155 0.0091
15 0.0015 -0.0004 -0.0003 -0.0016 -0.0012 -0.0060 0.0232 0.0077
16 -0.0020 -0.0017 -0.0035 0.0026 0.0010 -0.0030 0.0118 0.0033
17 -0.0001 -0.0015 0.0001 -0.0019 0.0015 -0.0019 0.0023 -0.0093
18 -0.0005 0.0007 0.0013 -0.0129 -0.0055 -0.0034 -0.0085 -0.0071
19 -0.0031 -0.0024 -0.0011 -0.0078 -0.0110 -0.0198 0.0040 0.0008
20 -0.0013 0.0023 -0.0036 -0.0139 -0.0040 -0.0206 0.0023 -0.0009
21 0.0016 -0.0024 -0.0032 -0.0277 -0.0163 -0.0251 0.0138 0.0031
22 0.0094 0.0027 0.0036 -0.2071 -0.0880 -0.1198 -0.0632 -0.0204
23 -0.0119 -0.0017 -0.0167 -0.0676 -0.1056 -0.0740 -0.0280 0.0069
24 -0.0287 -0.0227 -0.0341 -0.0644 -0.0632 -0.1722 -0.0201 -0.0008
25 0.0001 0.0019 0.0001 -0.0496 -0.0073 0.0301 0.0100 -0.0006
26 -0.0006 -0.0021 0.0031 -0.0169 -0.0019 0.0142 0.0030 0.0018
27 -0.0019 0.0021 0.0014 -0.0091 0.0022 0.0179 -0.0037 -0.0029
28 0.0019 0.0009 0.0012 -0.0056 0.0010 0.0029 0.0014 -0.0015
29 0.0013 -0.0005 0.0001 -0.0020 -0.0008 -0.0046 -0.0025 -0.0003
30 -0.0002 0.0008 0.0022 -0.0059 -0.0044 -0.0100 0.0045 0.0004
31 -0.0002 -0.0004 -0.0011 0.0040 0.0008 0.0022 -0.0033 -0.0002
32 -0.0001 0.0001 -0.0005 -0.0005 0.0015 -0.0004 -0.0010 -0.0002
33 0.0006 0.0002 0.0001 0.0008 0.0000 0.0006 -0.0012 -0.0007
34 0.0003 -0.0003 -0.0002 0.0000 0.0006 0.0011 0.0006 -0.0001
35 -0.0002 0.0001 0.0004 -0.0021 -0.0001 0.0011 0.0027 0.0004
36 -0.0005 0.0004 0.0018 -0.0098 -0.0027 -0.0002 0.0082 0.0014
37 0.0000 -0.0003 -0.0005 -0.0026 -0.0010 -0.0002 0.0028 0.0007
38 -0.0002 -0.0001 -0.0000 0.0022 0.0010 0.0011 -0.0001 0.0000
39 0.0002 -0.0005 -0.0014 0.0091 0.0029 0.0015 -0.0061 -0.0009
40 0.0000 0.0004 0.0008 0.0050 0.0020 0.0012 -0.0044 -0.0009
41 -0.0000 0.0001 0.0002 0.0000 0.0004 0.0003 -0.0004 -0.0001
42 -0.0004 0.0004 0.0011 -0.0010 -0.0005 -0.0004 0.0016 0.0001
43 -0.0001 -0.0004 -0.0005 -0.0097 -0.0042 -0.0042 0.0072 0.0016
44 -0.0000 0.0000 -0.0005 -0.0027 -0.0019 -0.0007 0.0011 0.0002
45 0.0002 -0.0004 -0.0015 0.0073 0.0029 0.0027 -0.0043 -0.0003
46 -0.0002 0.0021 0.0036 0.0169 0.0070 0.0083 -0.0099 -0.0019
47 -0.0006 0.0015 0.0005 0.0042 0.0025 -0.0025 -0.0039 -0.0013
48 -0.0018 -0.0002 0.0003 0.0103 0.0004 -0.0059 -0.0002 0.0004
49 -0.0003 -0.0007 -0.0012 0.0013 -0.0000 -0.0016 0.0006 0.0002
50 -0.0004 -0.0008 -0.0006 -0.0004 -0.0000 0.0031 0.0026 0.0013
51 -0.0000 -0.0011 -0.0017 -0.0066 -0.0010 0.0001 0.0019 -0.0001
52 0.0002 -0.0001 -0.0003 -0.0006 -0.0004 -0.0007 -0.0000 -0.0000
53 0.0001 -0.0001 -0.0001 0.0010 -0.0001 -0.0009 -0.0009 -0.0002
54 0.0002 -0.0002 -0.0006 0.0025 -0.0002 -0.0022 -0.0032 -0.0010
55 0.0013 0.0003 0.0006 -0.0060 -0.0021 -0.0014 -0.0012 -0.0010
56 -0.0000 -0.0006 -0.0019 0.0038 0.0007 0.0019 -0.0065 0.0027
57 0.0006 -0.0027 -0.0071 0.0255 0.0091 0.0068 -0.0192 -0.0018
58 -0.0002 0.0000 0.0015 -0.0024 0.0002 -0.0012 0.0020 0.0188
59 0.0002 0.0002 -0.0014 -0.0116 -0.0033 0.0043 0.0207 -0.0210
60 -0.0001 0.0008 -0.0006 -0.0079 -0.0051 0.0004 0.0167 -0.0199
61 -0.4090 -0.0274 -0.2131 0.0089 0.0000 0.0014 0.0003 0.0026
62 -0.0110 -0.0083 -0.0183 -0.0162 -0.0053 -0.0147 0.0026 0.0002
63 -0.1672 -0.0269 -0.1333 -0.0413 -0.0081 -0.0291 0.0010 0.0015
64 0.0007 0.0027 -0.0003 -0.0201 -0.0170 -0.0152 -0.1720 -0.1117
65 0.0011 -0.0022 0.0026 0.0013 -0.0002 -0.0013 -0.1127 -0.1152
66 -0.0018 0.0044 0.0035 0.0051 0.0045 0.0061 -0.0742 -0.0851
67 0.0002 -0.0000 -0.0004 0.0000 -0.0000 -0.0002 -0.0005 -0.0001
68 -0.0000 -0.0001 0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0000
69 -0.0004 0.0003 0.0007 0.0001 -0.0003 -0.0003 0.0006 -0.0001
70 -0.0002 -0.0002 -0.0000 0.0003 0.0014 0.0038 0.0020 0.0007
71 -0.0001 -0.0001 0.0000 0.0001 -0.0001 0.0010 0.0005 0.0002
72 0.0001 0.0001 -0.0001 -0.0006 -0.0008 -0.0024 -0.0011 -0.0005
73 -0.0000 -0.0001 0.0000 0.0008 0.0010 0.0025 0.0011 0.0006
74 -0.0000 -0.0001 0.0000 0.0004 0.0004 0.0010 0.0005 0.0002
75 -0.0000 -0.0001 -0.0001 0.0008 0.0006 0.0012 0.0003 0.0002
76 -0.0001 0.0000 0.0002 0.0005 0.0003 0.0008 0.0005 0.0001
77 -0.0000 0.0000 0.0001 0.0001 0.0002 0.0004 0.0004 0.0001
78 -0.0001 0.0001 0.0004 -0.0001 0.0003 0.0011 0.0012 0.0003
79 -0.0013 0.0004 0.0023 -0.0048 -0.0005 0.0029 0.0075 0.0005
80 -0.0005 -0.0001 0.0006 -0.0007 0.0005 0.0012 0.0014 0.0011
81 -0.0010 0.0003 0.0017 -0.0021 0.0006 0.0044 0.0040 0.0002
82 0.0001 -0.0003 -0.0007 0.0040 0.0010 -0.0014 -0.0060 0.0042
83 -0.0001 0.0002 0.0005 -0.0028 -0.0012 0.0019 0.0071 -0.0052
84 0.0002 -0.0002 0.0002 -0.0000 0.0005 0.0011 0.0014 -0.0006
9 10 11 12 13 14 15 16
1 0.0436 -0.0031 -0.0060 -0.0003 -0.0004 0.0010 0.0015 -0.0020
2 -0.0077 -0.0010 0.0072 -0.0015 -0.0004 -0.0010 -0.0004 -0.0017
3 -0.0330 0.0022 0.0032 0.0038 -0.0007 -0.0013 -0.0003 -0.0035
4 0.0554 0.0041 0.0187 0.0391 -0.0005 -0.0044 -0.0016 0.0026
5 -0.0281 0.0181 0.0040 0.0070 -0.0013 0.0013 -0.0012 0.0010
6 -0.1346 0.0274 0.0037 -0.0137 0.0033 -0.0007 -0.0060 -0.0030
7 -0.0798 -0.1069 -0.0071 0.0258 -0.0055 0.0155 0.0232 0.0118
8 0.2183 -0.0060 -0.1022 -0.0823 0.0009 0.0091 0.0077 0.0033
9 0.4487 0.0339 -0.0617 -0.1872 0.0080 -0.0117 -0.0134 0.0077
10 0.0339 0.4845 0.1514 -0.0788 -0.1579 -0.0915 0.0855 -0.1707
11 -0.0617 0.1514 0.3023 0.0528 -0.0893 -0.1000 0.0578 -0.0492
12 -0.1872 -0.0788 0.0528 0.5537 0.0838 0.0575 -0.1162 -0.0453
13 0.0080 -0.1579 -0.0893 0.0838 0.1806 0.0870 -0.0938 -0.0272
14 -0.0117 -0.0915 -0.1000 0.0575 0.0870 0.1260 -0.0696 -0.0061
15 -0.0134 0.0855 0.0578 -0.1162 -0.0938 -0.0696 0.1252 -0.0131
16 0.0077 -0.1707 -0.0492 -0.0453 -0.0272 -0.0061 -0.0131 0.6812
17 -0.0087 -0.0293 -0.0669 -0.0044 -0.0133 0.0000 -0.0086 0.0483
18 -0.0237 -0.0571 -0.0155 -0.1194 0.0135 0.0046 0.0092 -0.0416
19 -0.0149 -0.0294 -0.0024 0.0037 0.0007 -0.0019 -0.0024 -0.2996
20 -0.0030 -0.0057 0.0043 0.0025 -0.0037 -0.0001 -0.0008 -0.0186
21 -0.0036 -0.0019 -0.0008 0.0260 -0.0057 -0.0014 -0.0023 0.0681
22 0.0124 -0.0034 -0.0097 -0.0176 0.0001 0.0017 0.0007 -0.0123
23 0.0065 -0.0072 -0.0038 -0.0129 0.0008 0.0000 0.0002 0.0089
24 0.0265 -0.0147 -0.0047 -0.0172 0.0012 0.0005 0.0006 0.0332
25 -0.0076 0.0052 -0.0053 0.0010 -0.0003 0.0005 -0.0005 -0.0023
26 -0.0023 0.0035 -0.0052 0.0011 -0.0007 0.0004 0.0000 -0.0057
27 -0.0009 0.0020 -0.0005 -0.0015 -0.0004 0.0002 0.0003 -0.0071
28 -0.0035 -0.0036 0.0005 -0.0036 0.0008 0.0002 0.0001 0.0013
29 -0.0004 -0.0016 0.0019 0.0002 0.0001 -0.0003 0.0001 0.0027
30 -0.0044 -0.0051 0.0033 0.0005 0.0010 -0.0005 -0.0003 0.0109
31 0.0023 0.0017 -0.0004 0.0011 -0.0001 0.0001 -0.0002 -0.0018
32 0.0004 0.0002 0.0001 -0.0002 0.0001 0.0000 0.0000 -0.0014
33 -0.0002 -0.0001 0.0004 -0.0000 -0.0009 -0.0005 0.0006 -0.0012
34 -0.0012 -0.0004 -0.0001 -0.0000 -0.0002 -0.0001 0.0002 0.0025
35 -0.0016 -0.0004 -0.0002 -0.0003 0.0001 -0.0000 -0.0000 0.0018
36 -0.0045 -0.0019 0.0007 -0.0007 0.0004 -0.0002 -0.0001 0.0040
37 -0.0013 0.0005 0.0008 0.0017 -0.0001 -0.0002 -0.0002 0.0046
38 0.0001 0.0003 -0.0006 -0.0001 -0.0005 -0.0001 0.0002 0.0002
39 0.0038 0.0016 -0.0012 -0.0001 -0.0007 0.0001 0.0003 -0.0053
40 0.0028 -0.0009 -0.0014 -0.0025 0.0001 0.0004 0.0002 -0.0103
41 0.0008 -0.0003 -0.0009 -0.0004 0.0003 0.0004 -0.0003 -0.0031
42 -0.0009 -0.0014 0.0011 -0.0007 0.0004 -0.0001 0.0001 0.0006
43 -0.0046 -0.0007 0.0033 0.0054 -0.0004 -0.0008 -0.0006 0.0165
44 -0.0007 0.0006 0.0004 0.0022 0.0004 -0.0001 -0.0004 -0.0012
45 0.0045 0.0024 -0.0012 0.0011 -0.0011 0.0002 0.0000 -0.0101
46 0.0099 -0.0040 -0.0046 -0.0021 -0.0010 0.0009 -0.0001 -0.0666
47 0.0029 -0.0015 0.0066 -0.0035 0.0011 0.0003 0.0007 -0.0119
48 0.0034 0.0008 0.0027 0.0004 0.0017 0.0005 -0.0003 -0.0100
49 -0.0010 -0.0005 0.0004 -0.0017 0.0007 0.0001 0.0000 0.0010
50 -0.0011 0.0016 -0.0019 -0.0000 -0.0001 0.0002 -0.0002 0.0056
51 -0.0032 0.0026 -0.0030 0.0001 -0.0012 -0.0003 0.0004 0.0158
52 -0.0002 0.0001 0.0003 0.0004 -0.0001 -0.0001 0.0000 0.0011
53 -0.0001 0.0001 -0.0001 0.0004 -0.0003 -0.0002 0.0002 0.0012
54 0.0005 0.0004 0.0002 0.0004 -0.0012 -0.0006 0.0007 0.0004
55 -0.0051 0.0071 -0.0008 -0.0306 0.0033 0.0006 0.0006 -0.1121
56 0.0011 0.0019 -0.0022 -0.0166 0.0033 -0.0000 -0.0000 -0.0022
57 0.0119 0.0069 -0.0171 -0.0427 0.0021 0.0019 0.0019 0.0583
58 0.0113 -0.0294 -0.0141 -0.0126 0.0060 -0.0001 -0.0001 -0.0306
59 -0.0238 -0.0239 -0.0371 0.0281 0.0155 -0.0352 0.0142 0.0277
60 0.0062 0.0115 -0.0082 -0.0763 -0.0091 0.0197 -0.0024 -0.0174
61 0.0035 -0.0032 0.0012 -0.0005 -0.0010 -0.0007 0.0010 0.0011
62 0.0019 -0.0004 -0.0011 -0.0003 -0.0003 -0.0001 0.0004 -0.0002
63 0.0022 -0.0007 -0.0015 -0.0010 -0.0008 -0.0002 0.0008 -0.0022
64 -0.0777 0.0067 0.0040 0.0032 0.0008 0.0008 -0.0007 -0.0012
65 -0.0865 -0.0120 -0.0035 -0.0067 0.0025 -0.0002 -0.0003 -0.0013
66 -0.1033 -0.0194 -0.0146 -0.0103 -0.0006 0.0016 0.0011 0.0034
67 0.0002 -0.0000 0.0001 0.0001 0.0001 0.0000 -0.0001 -0.0001
68 -0.0000 -0.0001 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0001
69 -0.0003 -0.0004 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002
70 -0.0005 0.0009 -0.0014 -0.0005 0.0001 0.0003 -0.0001 0.0013
71 -0.0001 0.0002 -0.0003 -0.0000 0.0001 0.0001 -0.0001 0.0004
72 0.0002 -0.0006 0.0009 0.0004 -0.0000 -0.0002 0.0001 -0.0007
73 -0.0002 0.0008 -0.0009 0.0000 0.0000 0.0002 -0.0001 0.0012
74 -0.0000 0.0004 -0.0002 0.0000 0.0001 0.0001 -0.0000 0.0005
75 0.0001 0.0006 -0.0005 0.0001 -0.0000 0.0001 -0.0001 0.0006
76 -0.0003 0.0001 -0.0002 -0.0004 -0.0005 -0.0002 0.0003 -0.0003
77 -0.0001 -0.0000 0.0000 -0.0002 -0.0002 -0.0001 0.0001 0.0001
78 -0.0004 -0.0000 -0.0002 -0.0003 -0.0001 -0.0000 0.0001 0.0001
79 -0.0044 0.0010 -0.0013 0.0024 -0.0029 -0.0011 0.0009 0.0150
80 -0.0007 -0.0003 0.0010 -0.0028 -0.0003 -0.0002 0.0004 -0.0068
81 -0.0029 0.0035 -0.0032 -0.0077 -0.0010 -0.0003 0.0008 -0.0382
82 0.0025 -0.0013 0.0054 0.0155 0.0004 -0.0002 0.0000 -0.0032
83 -0.0013 0.0051 -0.0108 -0.0273 -0.0017 -0.0005 0.0005 0.0030
84 0.0000 -0.0006 0.0048 0.0075 -0.0005 0.0010 -0.0002 0.0002
17 18 19 20 21 22 23 24
1 -0.0001 -0.0005 -0.0031 -0.0013 0.0016 0.0094 -0.0119 -0.0287
2 -0.0015 0.0007 -0.0024 0.0023 -0.0024 0.0027 -0.0017 -0.0227
3 0.0001 0.0013 -0.0011 -0.0036 -0.0032 0.0036 -0.0167 -0.0341
4 -0.0019 -0.0129 -0.0078 -0.0139 -0.0277 -0.2071 -0.0676 -0.0644
5 0.0015 -0.0055 -0.0110 -0.0040 -0.0163 -0.0880 -0.1056 -0.0632
6 -0.0019 -0.0034 -0.0198 -0.0206 -0.0251 -0.1198 -0.0740 -0.1722
7 0.0023 -0.0085 0.0040 0.0023 0.0138 -0.0632 -0.0280 -0.0201
8 -0.0093 -0.0071 0.0008 -0.0009 0.0031 -0.0204 0.0069 -0.0008
9 -0.0087 -0.0237 -0.0149 -0.0030 -0.0036 0.0124 0.0065 0.0265
10 -0.0293 -0.0571 -0.0294 -0.0057 -0.0019 -0.0034 -0.0072 -0.0147
11 -0.0669 -0.0155 -0.0024 0.0043 -0.0008 -0.0097 -0.0038 -0.0047
12 -0.0044 -0.1194 0.0037 0.0025 0.0260 -0.0176 -0.0129 -0.0172
13 -0.0133 0.0135 0.0007 -0.0037 -0.0057 0.0001 0.0008 0.0012
14 0.0000 0.0046 -0.0019 -0.0001 -0.0014 0.0017 0.0000 0.0005
15 -0.0086 0.0092 -0.0024 -0.0008 -0.0023 0.0007 0.0002 0.0006
16 0.0483 -0.0416 -0.2996 -0.0186 0.0681 -0.0123 0.0089 0.0332
17 0.1526 0.0757 -0.0178 -0.0609 -0.0150 0.0088 0.0153 0.0018
18 0.0757 0.5752 0.0633 -0.0093 -0.1560 0.0472 0.0088 0.0019
19 -0.0178 0.0633 0.6432 0.0775 -0.0524 -0.0889 -0.0082 0.0198
20 -0.0609 -0.0093 0.0775 0.1715 0.1290 -0.0055 -0.0617 -0.0603
21 -0.0150 -0.1560 -0.0524 0.1290 0.6132 0.0285 -0.0574 -0.2368
22 0.0088 0.0472 -0.0889 -0.0055 0.0285 0.6046 0.1599 0.0106
23 0.0153 0.0088 -0.0082 -0.0617 -0.0574 0.1599 0.1810 0.1786
24 0.0018 0.0019 0.0198 -0.0603 -0.2368 0.0106 0.1786 0.5909
25 -0.0037 -0.0160 -0.0134 -0.0004 0.0094 -0.1934 -0.0306 0.0738
26 -0.0049 -0.0112 0.0128 -0.0012 -0.0063 -0.0360 -0.0278 -0.0138
27 -0.0017 -0.0075 0.0419 0.0093 -0.0155 0.0498 -0.0213 -0.1326
28 0.0023 0.0049 0.0029 -0.0007 -0.0061 -0.0648 -0.0212 -0.0112
29 0.0005 0.0047 -0.0009 -0.0008 0.0023 -0.0159 -0.0002 0.0024
30 0.0028 0.0020 -0.0118 -0.0014 0.0021 0.0135 0.0079 0.0180
31 -0.0007 -0.0005 -0.0013 0.0006 0.0015 0.0030 -0.0012 -0.0031
32 -0.0003 0.0010 -0.0006 -0.0003 0.0012 -0.0012 0.0012 -0.0022
33 -0.0001 0.0013 0.0041 -0.0001 -0.0026 -0.0007 -0.0012 -0.0034
34 0.0005 -0.0003 0.0010 -0.0005 -0.0022 -0.0002 0.0004 0.0008
35 0.0003 -0.0019 -0.0011 -0.0004 -0.0015 0.0019 0.0017 -0.0010
36 -0.0001 -0.0043 -0.0072 -0.0018 -0.0004 0.0108 0.0026 -0.0042
37 -0.0006 -0.0052 -0.0078 0.0002 0.0030 0.0057 0.0011 -0.0009
38 -0.0008 -0.0021 0.0022 -0.0003 -0.0005 -0.0011 -0.0002 -0.0001
39 -0.0007 0.0013 0.0087 0.0019 -0.0003 -0.0084 -0.0021 0.0042
40 0.0003 0.0069 0.0138 0.0008 -0.0001 -0.0099 -0.0023 0.0016
41 0.0008 0.0032 0.0008 0.0034 -0.0007 -0.0013 -0.0007 -0.0014
42 0.0007 0.0029 0.0071 0.0001 -0.0033 0.0011 -0.0002 -0.0018
43 -0.0024 -0.0162 -0.0540 -0.0075 0.0176 0.0186 0.0058 -0.0056
44 0.0024 -0.0050 -0.0150 0.0110 0.0052 0.0057 -0.0039 0.0012
45 -0.0039 -0.0044 -0.0034 0.0009 0.0170 -0.0014 -0.0010 0.0003
46 -0.0087 0.0074 -0.1612 -0.0312 -0.0570 0.0051 -0.0030 -0.0111
47 0.0056 0.0130 -0.0236 -0.0813 -0.0173 -0.0036 -0.0086 -0.0112
48 0.0057 0.0425 -0.0339 -0.0167 -0.1211 -0.0208 -0.0120 -0.0366
49 0.0042 0.0159 0.0180 -0.0057 -0.0269 -0.0060 -0.0037 -0.0057
50 -0.0020 -0.0049 -0.0080 0.0130 -0.0253 -0.0045 0.0046 0.0005
51 -0.0026 -0.0228 -0.0296 -0.0249 -0.0671 -0.0078 0.0027 0.0171
52 0.0000 -0.0001 -0.0018 -0.0003 0.0001 0.0017 0.0007 0.0002
53 0.0001 -0.0005 -0.0003 0.0002 -0.0002 0.0006 0.0008 0.0017
54 -0.0006 -0.0005 0.0022 -0.0002 -0.0003 0.0006 0.0015 0.0032
55 -0.0049 0.0223 -0.0042 0.0079 0.0435 0.0006 -0.0011 -0.0023
56 -0.0370 -0.0376 0.0062 0.0073 0.0035 -0.0026 0.0001 -0.0049
57 -0.0320 -0.2458 0.0219 0.0028 -0.0069 -0.0096 -0.0123 -0.0195
58 0.0194 -0.0206 0.0077 0.0007 -0.0119 -0.0012 0.0023 0.0065
59 0.0033 0.0048 -0.0094 0.0000 0.0058 0.0064 -0.0015 -0.0038
60 0.0126 -0.0066 0.0025 -0.0000 -0.0061 0.0035 0.0046 0.0061
61 0.0002 0.0028 0.0021 0.0001 0.0006 -0.0001 -0.0003 -0.0000
62 -0.0005 -0.0015 0.0001 -0.0002 -0.0020 0.0016 0.0009 -0.0035
63 -0.0006 -0.0018 0.0027 -0.0016 -0.0020 0.0038 -0.0017 -0.0076
64 -0.0012 -0.0028 0.0009 -0.0005 -0.0026 -0.0036 -0.0011 0.0027
65 0.0027 -0.0052 0.0030 -0.0011 -0.0017 -0.0056 -0.0017 -0.0024
66 -0.0054 -0.0068 -0.0006 -0.0005 -0.0041 0.0023 -0.0005 -0.0001
67 0.0001 0.0006 -0.0005 0.0000 0.0005 -0.0009 -0.0001 0.0004
68 -0.0000 0.0001 0.0002 0.0000 -0.0001 0.0001 -0.0005 -0.0001
69 -0.0000 -0.0004 0.0012 -0.0000 -0.0008 0.0006 0.0001 -0.0009
70 -0.0000 -0.0033 0.0003 -0.0003 -0.0022 -0.0009 -0.0004 -0.0008
71 0.0001 -0.0008 -0.0002 0.0001 -0.0005 0.0000 -0.0003 -0.0002
72 0.0000 0.0021 -0.0004 0.0001 0.0015 0.0009 0.0004 0.0000
73 0.0001 -0.0022 -0.0006 -0.0000 -0.0012 -0.0004 -0.0002 -0.0004
74 -0.0000 -0.0008 0.0000 -0.0005 -0.0004 -0.0001 -0.0003 -0.0001
75 0.0001 -0.0008 0.0003 0.0001 -0.0009 -0.0003 -0.0001 -0.0002
76 -0.0002 -0.0010 0.0023 0.0001 -0.0016 -0.0005 -0.0003 -0.0005
77 -0.0000 -0.0003 0.0009 -0.0004 -0.0005 -0.0001 -0.0001 -0.0004
78 -0.0000 -0.0009 0.0008 -0.0001 -0.0012 0.0003 -0.0002 -0.0010
79 -0.0054 -0.0267 -0.0039 -0.0046 -0.0129 -0.0034 0.0029 0.0082
80 -0.0028 -0.0119 0.0014 -0.0008 -0.0032 -0.0019 -0.0001 0.0015
81 -0.0131 -0.0407 0.0029 -0.0005 -0.0047 -0.0032 -0.0007 -0.0005
82 0.0011 0.0050 -0.0005 0.0008 0.0031 -0.0009 -0.0012 -0.0011
83 -0.0004 -0.0042 0.0007 -0.0006 -0.0033 0.0009 0.0014 0.0016
84 -0.0011 0.0007 0.0006 0.0003 -0.0015 -0.0006 0.0008 0.0012
25 26 27 28 29 30 31 32
1 0.0001 -0.0006 -0.0019 0.0019 0.0013 -0.0002 -0.0002 -0.0001
2 0.0019 -0.0021 0.0021 0.0009 -0.0005 0.0008 -0.0004 0.0001
3 0.0001 0.0031 0.0014 0.0012 0.0001 0.0022 -0.0011 -0.0005
4 -0.0496 -0.0169 -0.0091 -0.0056 -0.0020 -0.0059 0.0040 -0.0005
5 -0.0073 -0.0019 0.0022 0.0010 -0.0008 -0.0044 0.0008 0.0015
6 0.0301 0.0142 0.0179 0.0029 -0.0046 -0.0100 0.0022 -0.0004
7 0.0100 0.0030 -0.0037 0.0014 -0.0025 0.0045 -0.0033 -0.0010
8 -0.0006 0.0018 -0.0029 -0.0015 -0.0003 0.0004 -0.0002 -0.0002
9 -0.0076 -0.0023 -0.0009 -0.0035 -0.0004 -0.0044 0.0023 0.0004
10 0.0052 0.0035 0.0020 -0.0036 -0.0016 -0.0051 0.0017 0.0002
11 -0.0053 -0.0052 -0.0005 0.0005 0.0019 0.0033 -0.0004 0.0001
12 0.0010 0.0011 -0.0015 -0.0036 0.0002 0.0005 0.0011 -0.0002
13 -0.0003 -0.0007 -0.0004 0.0008 0.0001 0.0010 -0.0001 0.0001
14 0.0005 0.0004 0.0002 0.0002 -0.0003 -0.0005 0.0001 0.0000
15 -0.0005 0.0000 0.0003 0.0001 0.0001 -0.0003 -0.0002 0.0000
16 -0.0023 -0.0057 -0.0071 0.0013 0.0027 0.0109 -0.0018 -0.0014
17 -0.0037 -0.0049 -0.0017 0.0023 0.0005 0.0028 -0.0007 -0.0003
18 -0.0160 -0.0112 -0.0075 0.0049 0.0047 0.0020 -0.0005 0.0010
19 -0.0134 0.0128 0.0419 0.0029 -0.0009 -0.0118 -0.0013 -0.0006
20 -0.0004 -0.0012 0.0093 -0.0007 -0.0008 -0.0014 0.0006 -0.0003
21 0.0094 -0.0063 -0.0155 -0.0061 0.0023 0.0021 0.0015 0.0012
22 -0.1934 -0.0360 0.0498 -0.0648 -0.0159 0.0135 0.0030 -0.0012
23 -0.0306 -0.0278 -0.0213 -0.0212 -0.0002 0.0079 -0.0012 0.0012
24 0.0738 -0.0138 -0.1326 -0.0112 0.0024 0.0180 -0.0031 -0.0022
25 0.5546 0.1389 0.0348 -0.2256 -0.0673 -0.1120 -0.0690 -0.0243
26 0.1389 0.0990 0.0766 -0.0610 -0.0767 -0.0576 -0.0182 -0.0011
27 0.0348 0.0766 0.3224 -0.0671 -0.0473 -0.1741 -0.0027 0.0023
28 -0.2256 -0.0610 -0.0671 0.6644 0.1217 -0.0353 -0.2128 -0.0112
29 -0.0673 -0.0767 -0.0473 0.1217 0.2102 0.0983 -0.0221 -0.0689
30 -0.1120 -0.0576 -0.1741 -0.0353 0.0983 0.6283 0.0701 -0.0101
31 -0.0690 -0.0182 -0.0027 -0.2128 -0.0221 0.0701 0.6443 0.1367
32 -0.0243 -0.0011 0.0023 -0.0112 -0.0689 -0.0101 0.1367 0.1775
33 -0.0213 -0.0011 0.0260 0.1135 0.0019 -0.1845 0.0196 0.1361
34 0.0025 0.0012 0.0082 -0.0648 -0.0133 0.0158 -0.2896 -0.0834
35 -0.0004 0.0034 0.0025 -0.0234 0.0014 0.0130 -0.0718 -0.0860
36 -0.0019 -0.0019 0.0013 -0.0238 0.0042 0.0463 -0.0654 -0.0432
37 -0.0055 -0.0022 -0.0055 -0.0130 0.0033 0.0254 0.0221 -0.0029
38 -0.0001 -0.0013 -0.0002 0.0040 -0.0026 -0.0006 -0.0113 0.0037
39 0.0020 0.0007 -0.0045 0.0268 0.0016 -0.0238 -0.0632 -0.0238
40 0.0047 0.0025 0.0110 0.0351 -0.0049 -0.0645 -0.0488 -0.0125
41 -0.0002 0.0053 -0.0003 0.0003 -0.0085 -0.0228 -0.0086 -0.0028
42 0.0022 -0.0015 -0.0034 -0.0345 -0.0123 -0.0213 0.0064 0.0025
43 -0.0103 -0.0145 -0.0321 -0.1280 -0.0074 0.0326 0.0209 0.0088
44 -0.0097 0.0065 -0.0225 -0.0132 -0.0725 -0.0302 0.0127 0.0105
45 -0.0108 -0.0125 -0.0388 0.0072 -0.0395 -0.2468 0.0413 0.0045
46 -0.0038 -0.0023 -0.0164 0.0174 0.0110 0.0386 -0.0007 -0.0020
47 -0.0018 -0.0030 -0.0022 0.0112 0.0037 0.0048 -0.0012 0.0040
48 -0.0084 0.0004 0.0087 0.0352 0.0040 -0.0182 -0.0024 -0.0028
49 0.0023 0.0016 0.0050 -0.0120 -0.0049 -0.0072 0.0017 0.0012
50 0.0006 0.0001 0.0023 -0.0028 0.0025 -0.0022 0.0001 -0.0007
51 0.0044 0.0001 -0.0044 0.0019 0.0005 0.0047 0.0008 0.0001
52 -0.0004 -0.0009 -0.0029 -0.0082 -0.0018 0.0056 0.0042 0.0014
53 0.0002 -0.0002 -0.0008 -0.0038 0.0044 0.0036 -0.0003 -0.0019
54 -0.0002 -0.0004 -0.0010 0.0043 0.0018 0.0082 -0.0010 -0.0007
55 -0.0027 0.0002 0.0038 0.0006 -0.0001 -0.0017 0.0001 0.0001
56 0.0012 0.0039 -0.0019 -0.0019 -0.0007 -0.0022 0.0010 0.0002
57 0.0085 0.0031 0.0011 -0.0076 -0.0028 -0.0052 0.0022 0.0004
58 -0.0036 -0.0013 0.0005 0.0019 0.0009 0.0030 -0.0017 -0.0004
59 0.0014 0.0016 0.0010 -0.0017 -0.0016 -0.0064 0.0021 0.0004
60 -0.0033 -0.0017 0.0004 0.0019 0.0006 0.0012 -0.0009 -0.0001
61 0.0006 0.0000 -0.0002 0.0001 0.0003 0.0006 -0.0001 0.0001
62 -0.0001 -0.0003 0.0009 -0.0005 -0.0004 -0.0012 0.0000 -0.0001
63 -0.0007 0.0009 0.0017 -0.0003 -0.0002 -0.0015 -0.0000 -0.0000
64 -0.0028 -0.0012 -0.0002 -0.0004 -0.0005 -0.0023 0.0002 -0.0001
65 -0.0009 0.0024 -0.0004 -0.0004 -0.0002 -0.0016 0.0004 -0.0005
66 -0.0002 -0.0012 0.0017 -0.0002 -0.0007 -0.0025 0.0003 0.0002
67 0.0024 0.0009 -0.0021 0.0045 0.0063 0.0272 -0.0562 -0.0062
68 0.0014 -0.0021 0.0011 0.0002 0.0038 0.0018 -0.0063 -0.0448
69 -0.0001 0.0013 0.0037 -0.0028 -0.0053 -0.0174 0.0034 -0.0637
70 -0.0020 0.0000 0.0032 -0.0033 -0.0033 -0.0025 -0.0208 -0.0025
71 -0.0011 0.0006 0.0006 -0.0029 0.0063 -0.0024 -0.0093 0.0025
72 -0.0010 -0.0007 -0.0008 -0.0008 -0.0020 -0.0011 -0.0119 -0.0011
73 0.0005 0.0006 0.0021 -0.0014 -0.0000 0.0008 -0.0007 -0.0013
74 0.0002 0.0003 0.0009 -0.0001 -0.0011 0.0003 -0.0013 0.0040
75 0.0003 0.0004 0.0013 0.0001 0.0000 -0.0007 0.0007 -0.0020
76 -0.0001 0.0003 0.0009 0.0016 -0.0000 0.0001 0.0004 0.0006
77 0.0001 -0.0002 0.0006 -0.0003 0.0012 -0.0005 0.0004 0.0004
78 0.0002 0.0003 0.0011 -0.0019 -0.0010 -0.0011 0.0012 0.0006
79 -0.0039 -0.0013 0.0003 0.0035 0.0016 0.0049 -0.0020 -0.0006
80 -0.0007 -0.0006 0.0006 0.0006 0.0005 0.0010 -0.0004 -0.0003
81 -0.0023 0.0002 0.0029 0.0004 -0.0001 -0.0004 -0.0006 -0.0001
82 0.0010 0.0000 -0.0016 -0.0000 0.0001 0.0005 0.0003 0.0000
83 -0.0009 -0.0001 0.0015 0.0001 0.0000 -0.0000 -0.0005 -0.0000
84 0.0004 0.0001 0.0006 0.0000 0.0002 0.0008 -0.0003 0.0001
33 34 35 36 37 38 39 40
1 0.0006 0.0003 -0.0002 -0.0005 0.0000 -0.0002 0.0002 0.0000
2 0.0002 -0.0003 0.0001 0.0004 -0.0003 -0.0001 -0.0005 0.0004
3 0.0001 -0.0002 0.0004 0.0018 -0.0005 -0.0000 -0.0014 0.0008
4 0.0008 0.0000 -0.0021 -0.0098 -0.0026 0.0022 0.0091 0.0050
5 0.0000 0.0006 -0.0001 -0.0027 -0.0010 0.0010 0.0029 0.0020
6 0.0006 0.0011 0.0011 -0.0002 -0.0002 0.0011 0.0015 0.0012
7 -0.0012 0.0006 0.0027 0.0082 0.0028 -0.0001 -0.0061 -0.0044
8 -0.0007 -0.0001 0.0004 0.0014 0.0007 0.0000 -0.0009 -0.0009
9 -0.0002 -0.0012 -0.0016 -0.0045 -0.0013 0.0001 0.0038 0.0028
10 -0.0001 -0.0004 -0.0004 -0.0019 0.0005 0.0003 0.0016 -0.0009
11 0.0004 -0.0001 -0.0002 0.0007 0.0008 -0.0006 -0.0012 -0.0014
12 -0.0000 -0.0000 -0.0003 -0.0007 0.0017 -0.0001 -0.0001 -0.0025
13 -0.0009 -0.0002 0.0001 0.0004 -0.0001 -0.0005 -0.0007 0.0001
14 -0.0005 -0.0001 -0.0000 -0.0002 -0.0002 -0.0001 0.0001 0.0004
15 0.0006 0.0002 -0.0000 -0.0001 -0.0002 0.0002 0.0003 0.0002
16 -0.0012 0.0025 0.0018 0.0040 0.0046 0.0002 -0.0053 -0.0103
17 -0.0001 0.0005 0.0003 -0.0001 -0.0006 -0.0008 -0.0007 0.0003
18 0.0013 -0.0003 -0.0019 -0.0043 -0.0052 -0.0021 0.0013 0.0069
19 0.0041 0.0010 -0.0011 -0.0072 -0.0078 0.0022 0.0087 0.0138
20 -0.0001 -0.0005 -0.0004 -0.0018 0.0002 -0.0003 0.0019 0.0008
21 -0.0026 -0.0022 -0.0015 -0.0004 0.0030 -0.0005 -0.0003 -0.0001
22 -0.0007 -0.0002 0.0019 0.0108 0.0057 -0.0011 -0.0084 -0.0099
23 -0.0012 0.0004 0.0017 0.0026 0.0011 -0.0002 -0.0021 -0.0023
24 -0.0034 0.0008 -0.0010 -0.0042 -0.0009 -0.0001 0.0042 0.0016
25 -0.0213 0.0025 -0.0004 -0.0019 -0.0055 -0.0001 0.0020 0.0047
26 -0.0011 0.0012 0.0034 -0.0019 -0.0022 -0.0013 0.0007 0.0025
27 0.0260 0.0082 0.0025 0.0013 -0.0055 -0.0002 -0.0045 0.0110
28 0.1135 -0.0648 -0.0234 -0.0238 -0.0130 0.0040 0.0268 0.0351
29 0.0019 -0.0133 0.0014 0.0042 0.0033 -0.0026 0.0016 -0.0049
30 -0.1845 0.0158 0.0130 0.0463 0.0254 -0.0006 -0.0238 -0.0645
31 0.0196 -0.2896 -0.0718 -0.0654 0.0221 -0.0113 -0.0632 -0.0488
32 0.1361 -0.0834 -0.0860 -0.0432 -0.0029 0.0037 -0.0238 -0.0125
33 0.7145 -0.1196 -0.0564 -0.1793 -0.0265 -0.0143 -0.0288 -0.0031
34 -0.1196 0.7055 0.1333 -0.0363 -0.1148 -0.0091 0.0357 0.0242
35 -0.0564 0.1333 0.1832 0.1021 -0.0194 -0.0673 -0.0440 0.0216
36 -0.1793 -0.0363 0.1021 0.6395 -0.0190 -0.0590 -0.2963 0.0730
37 -0.0265 -0.1148 -0.0194 -0.0190 0.6577 0.1361 -0.0019 -0.2667
38 -0.0143 -0.0091 -0.0673 -0.0590 0.1361 0.1598 0.1201 -0.0402
39 -0.0288 0.0357 -0.0440 -0.2963 -0.0019 0.1201 0.6565 0.0427
40 -0.0031 0.0242 0.0216 0.0730 -0.2667 -0.0402 0.0427 0.6424
41 -0.0012 0.0123 0.0062 0.0097 -0.0239 -0.0735 -0.0098 0.1119
42 0.0041 0.0269 -0.0014 -0.0356 0.1109 0.0072 -0.1565 -0.0271
43 0.0249 -0.0104 -0.0085 -0.0289 -0.0515 -0.0097 0.0240 -0.2172
44 -0.0006 -0.0034 -0.0044 -0.0089 -0.0188 0.0085 0.0108 -0.0415
45 -0.0184 -0.0150 -0.0091 -0.0264 -0.0115 0.0030 0.0369 -0.0277
46 -0.0040 0.0019 0.0034 0.0123 0.0084 -0.0032 -0.0180 -0.0506
47 -0.0030 0.0009 -0.0003 0.0027 -0.0015 0.0031 -0.0056 -0.0117
48 -0.0040 -0.0006 -0.0003 -0.0017 -0.0081 -0.0036 -0.0018 -0.0020
49 0.0025 -0.0008 -0.0010 -0.0033 -0.0013 0.0009 0.0048 0.0075
50 0.0011 -0.0008 -0.0005 -0.0022 0.0001 0.0001 0.0021 0.0002
51 -0.0013 0.0000 -0.0001 -0.0006 0.0020 0.0008 0.0011 -0.0086
52 0.0000 -0.0060 -0.0043 -0.0038 0.0024 0.0068 0.0419 -0.1037
53 -0.0016 -0.0015 0.0073 -0.0020 0.0012 0.0113 -0.0048 -0.0090
54 -0.0039 0.0043 0.0014 0.0103 0.0105 -0.0124 -0.0572 0.0378
55 0.0006 0.0000 -0.0003 -0.0016 -0.0019 -0.0000 0.0021 0.0036
56 -0.0003 -0.0001 -0.0002 -0.0000 0.0011 0.0004 -0.0000 -0.0004
57 -0.0004 -0.0004 -0.0006 -0.0020 0.0037 0.0013 0.0018 -0.0054
58 0.0001 0.0001 0.0003 0.0007 -0.0007 -0.0004 -0.0007 0.0001
59 -0.0005 0.0000 -0.0006 -0.0027 -0.0000 0.0006 0.0025 0.0027
60 0.0002 0.0002 0.0000 -0.0002 -0.0006 -0.0002 0.0000 0.0007
61 0.0005 -0.0007 -0.0002 0.0002 -0.0002 -0.0002 -0.0006 -0.0001
62 -0.0001 -0.0002 -0.0002 -0.0008 0.0002 0.0001 0.0005 0.0002
63 -0.0002 -0.0002 -0.0002 -0.0009 0.0001 0.0001 0.0004 0.0007
64 -0.0012 0.0002 -0.0001 -0.0009 0.0006 0.0003 0.0008 0.0012
65 -0.0008 0.0001 -0.0000 -0.0001 0.0005 0.0001 0.0001 0.0008
66 -0.0007 0.0001 -0.0002 -0.0012 0.0001 0.0003 0.0011 0.0014
67 0.0022 0.0051 -0.0048 -0.0261 -0.0034 -0.0029 -0.0017 -0.0007
68 -0.0638 0.0006 -0.0011 -0.0099 -0.0026 0.0059 -0.0014 -0.0002
69 -0.3221 -0.0001 -0.0029 -0.0128 -0.0009 -0.0013 0.0019 -0.0003
70 0.0155 -0.2568 -0.0290 0.1151 0.0020 0.0001 0.0010 -0.0011
71 0.0053 -0.0283 -0.0397 0.0077 0.0059 0.0035 -0.0019 -0.0018
72 0.0117 0.1182 0.0087 -0.1265 0.0278 0.0038 -0.0112 0.0005
73 0.0001 0.0032 0.0008 -0.0012 -0.2387 -0.0743 -0.0988 -0.0219
74 -0.0022 -0.0052 -0.0025 -0.0028 -0.0745 -0.0498 -0.0436 -0.0038
75 -0.0053 -0.0286 -0.0092 -0.0115 -0.1008 -0.0443 -0.1132 0.0114
76 0.0024 -0.0030 -0.0004 -0.0001 0.0030 0.0026 0.0070 -0.0023
77 0.0010 -0.0008 -0.0016 -0.0003 0.0006 -0.0005 0.0027 -0.0107
78 0.0015 -0.0017 -0.0005 -0.0021 -0.0018 0.0003 0.0022 -0.0478
79 -0.0008 0.0008 0.0004 0.0005 -0.0003 -0.0002 -0.0005 -0.0021
80 -0.0001 0.0001 0.0001 0.0001 -0.0001 -0.0002 -0.0002 -0.0005
81 -0.0001 -0.0002 -0.0002 -0.0010 -0.0003 0.0001 0.0007 0.0001
82 -0.0003 0.0002 0.0002 0.0009 0.0005 -0.0000 -0.0007 -0.0005
83 0.0004 -0.0001 -0.0002 -0.0008 -0.0006 -0.0000 0.0007 0.0001
84 0.0005 -0.0002 -0.0000 -0.0001 -0.0004 -0.0001 0.0000 -0.0006
41 42 43 44 45 46 47 48
1 -0.0000 -0.0004 -0.0001 -0.0000 0.0002 -0.0002 -0.0006 -0.0018
2 0.0001 0.0004 -0.0004 0.0000 -0.0004 0.0021 0.0015 -0.0002
3 0.0002 0.0011 -0.0005 -0.0005 -0.0015 0.0036 0.0005 0.0003
4 0.0000 -0.0010 -0.0097 -0.0027 0.0073 0.0169 0.0042 0.0103
5 0.0004 -0.0005 -0.0042 -0.0019 0.0029 0.0070 0.0025 0.0004
6 0.0003 -0.0004 -0.0042 -0.0007 0.0027 0.0083 -0.0025 -0.0059
7 -0.0004 0.0016 0.0072 0.0011 -0.0043 -0.0099 -0.0039 -0.0002
8 -0.0001 0.0001 0.0016 0.0002 -0.0003 -0.0019 -0.0013 0.0004
9 0.0008 -0.0009 -0.0046 -0.0007 0.0045 0.0099 0.0029 0.0034
10 -0.0003 -0.0014 -0.0007 0.0006 0.0024 -0.0040 -0.0015 0.0008
11 -0.0009 0.0011 0.0033 0.0004 -0.0012 -0.0046 0.0066 0.0027
12 -0.0004 -0.0007 0.0054 0.0022 0.0011 -0.0021 -0.0035 0.0004
13 0.0003 0.0004 -0.0004 0.0004 -0.0011 -0.0010 0.0011 0.0017
14 0.0004 -0.0001 -0.0008 -0.0001 0.0002 0.0009 0.0003 0.0005
15 -0.0003 0.0001 -0.0006 -0.0004 0.0000 -0.0001 0.0007 -0.0003
16 -0.0031 0.0006 0.0165 -0.0012 -0.0101 -0.0666 -0.0119 -0.0100
17 0.0008 0.0007 -0.0024 0.0024 -0.0039 -0.0087 0.0056 0.0057
18 0.0032 0.0029 -0.0162 -0.0050 -0.0044 0.0074 0.0130 0.0425
19 0.0008 0.0071 -0.0540 -0.0150 -0.0034 -0.1612 -0.0236 -0.0339
20 0.0034 0.0001 -0.0075 0.0110 0.0009 -0.0312 -0.0813 -0.0167
21 -0.0007 -0.0033 0.0176 0.0052 0.0170 -0.0570 -0.0173 -0.1211
22 -0.0013 0.0011 0.0186 0.0057 -0.0014 0.0051 -0.0036 -0.0208
23 -0.0007 -0.0002 0.0058 -0.0039 -0.0010 -0.0030 -0.0086 -0.0120
24 -0.0014 -0.0018 -0.0056 0.0012 0.0003 -0.0111 -0.0112 -0.0366
25 -0.0002 0.0022 -0.0103 -0.0097 -0.0108 -0.0038 -0.0018 -0.0084
26 0.0053 -0.0015 -0.0145 0.0065 -0.0125 -0.0023 -0.0030 0.0004
27 -0.0003 -0.0034 -0.0321 -0.0225 -0.0388 -0.0164 -0.0022 0.0087
28 0.0003 -0.0345 -0.1280 -0.0132 0.0072 0.0174 0.0112 0.0352
29 -0.0085 -0.0123 -0.0074 -0.0725 -0.0395 0.0110 0.0037 0.0040
30 -0.0228 -0.0213 0.0326 -0.0302 -0.2468 0.0386 0.0048 -0.0182
31 -0.0086 0.0064 0.0209 0.0127 0.0413 -0.0007 -0.0012 -0.0024
32 -0.0028 0.0025 0.0088 0.0105 0.0045 -0.0020 0.0040 -0.0028
33 -0.0012 0.0041 0.0249 -0.0006 -0.0184 -0.0040 -0.0030 -0.0040
34 0.0123 0.0269 -0.0104 -0.0034 -0.0150 0.0019 0.0009 -0.0006
35 0.0062 -0.0014 -0.0085 -0.0044 -0.0091 0.0034 -0.0003 -0.0003
36 0.0097 -0.0356 -0.0289 -0.0089 -0.0264 0.0123 0.0027 -0.0017
37 -0.0239 0.1109 -0.0515 -0.0188 -0.0115 0.0084 -0.0015 -0.0081
38 -0.0735 0.0072 -0.0097 0.0085 0.0030 -0.0032 0.0031 -0.0036
39 -0.0098 -0.1565 0.0240 0.0108 0.0369 -0.0180 -0.0056 -0.0018
40 0.1119 -0.0271 -0.2172 -0.0415 -0.0277 -0.0506 -0.0117 -0.0020
41 0.2127 0.0958 -0.0504 -0.0825 -0.0228 -0.0118 0.0013 0.0061
42 0.0958 0.6246 -0.0578 -0.0288 -0.1396 -0.0008 0.0081 0.0341
43 -0.0504 -0.0578 0.5870 0.1071 0.0004 -0.1623 -0.0168 0.0080
44 -0.0825 -0.0288 0.1071 0.1775 0.1064 -0.0173 -0.0753 -0.0062
45 -0.0228 -0.1396 0.0004 0.1064 0.6011 0.0126 -0.0064 -0.1105
46 -0.0118 -0.0008 -0.1623 -0.0173 0.0126 0.5036 0.0546 -0.0233
47 0.0013 0.0081 -0.0168 -0.0753 -0.0064 0.0546 0.2365 0.1136
48 0.0061 0.0341 0.0080 -0.0062 -0.1105 -0.0233 0.1136 0.7684
49 0.0014 -0.0036 -0.0020 0.0074 0.0525 -0.1048 0.0001 0.0333
50 -0.0032 -0.0048 0.0021 0.0151 -0.0026 0.0026 -0.0874 -0.0875
51 -0.0043 -0.0137 0.0422 -0.0040 -0.0464 0.0387 -0.0811 -0.5148
52 -0.0178 -0.0121 0.0028 -0.0093 -0.0405 0.0042 0.0016 -0.0000
53 -0.0561 -0.0477 -0.0047 -0.0007 -0.0178 0.0043 -0.0018 0.0008
54 -0.0414 -0.2767 -0.0177 -0.0118 -0.0306 0.0118 0.0009 -0.0113
55 0.0008 -0.0004 -0.0050 0.0005 0.0053 0.0065 -0.0018 -0.0172
56 -0.0000 -0.0002 0.0020 -0.0001 0.0025 -0.0057 -0.0083 -0.0090
57 -0.0019 -0.0021 0.0056 0.0030 0.0068 -0.0230 -0.0123 -0.0315
58 0.0004 0.0004 -0.0019 -0.0012 -0.0030 0.0016 -0.0007 0.0016
59 0.0006 -0.0002 -0.0024 0.0003 0.0044 0.0032 -0.0000 -0.0031
60 0.0003 0.0001 -0.0017 -0.0007 -0.0009 0.0015 -0.0003 -0.0006
61 -0.0002 -0.0006 0.0007 -0.0001 -0.0011 0.0009 0.0008 0.0017
62 0.0001 -0.0000 -0.0009 -0.0003 -0.0001 0.0002 0.0000 -0.0011
63 0.0002 -0.0000 -0.0011 -0.0004 -0.0000 0.0007 -0.0001 -0.0015
64 0.0006 0.0011 -0.0015 -0.0003 0.0010 -0.0001 -0.0001 -0.0018
65 0.0004 0.0008 -0.0005 0.0000 0.0002 -0.0013 -0.0002 -0.0016
66 0.0005 0.0007 -0.0020 -0.0005 0.0010 0.0014 0.0003 -0.0014
67 -0.0000 -0.0001 -0.0038 -0.0014 0.0021 0.0007 0.0005 0.0016
68 -0.0008 -0.0004 -0.0019 0.0031 -0.0014 -0.0003 -0.0000 -0.0000
69 -0.0003 -0.0015 0.0009 -0.0015 -0.0033 -0.0019 -0.0006 -0.0015
70 -0.0011 0.0023 -0.0013 -0.0004 -0.0014 0.0007 -0.0003 -0.0013
71 0.0049 -0.0017 -0.0003 -0.0012 -0.0000 0.0003 -0.0006 -0.0002
72 -0.0024 -0.0059 -0.0000 0.0004 0.0004 -0.0001 0.0004 0.0007
73 -0.0094 -0.0163 -0.0047 -0.0016 0.0028 0.0002 -0.0012 -0.0030
74 0.0007 -0.0030 -0.0017 0.0037 -0.0007 -0.0002 0.0007 -0.0010
75 0.0037 0.0065 0.0018 -0.0009 -0.0020 0.0004 -0.0003 -0.0002
76 -0.0015 -0.0067 0.0019 -0.0008 -0.0023 -0.0006 -0.0002 -0.0015
77 -0.0064 -0.0071 0.0002 0.0024 -0.0031 -0.0001 -0.0007 -0.0010
78 -0.0172 -0.0245 0.0020 -0.0020 -0.0080 -0.0000 -0.0004 -0.0026
79 -0.0002 0.0011 0.0007 -0.0021 -0.0083 0.0044 0.0094 0.0387
80 0.0000 0.0001 -0.0003 0.0009 -0.0023 0.0017 0.0032 0.0058
81 -0.0000 -0.0003 -0.0029 -0.0017 -0.0024 0.0100 0.0009 -0.0018
82 -0.0000 0.0005 0.0021 0.0005 0.0003 -0.0017 0.0001 0.0012
83 -0.0001 -0.0007 -0.0019 -0.0007 -0.0006 0.0012 0.0000 -0.0014
84 -0.0003 -0.0009 -0.0003 -0.0003 -0.0008 -0.0003 -0.0004 -0.0006
49 50 51 52 53 54 55 56
1 -0.0003 -0.0004 -0.0000 0.0002 0.0001 0.0002 0.0013 -0.0000
2 -0.0007 -0.0008 -0.0011 -0.0001 -0.0001 -0.0002 0.0003 -0.0006
3 -0.0012 -0.0006 -0.0017 -0.0003 -0.0001 -0.0006 0.0006 -0.0019
4 0.0013 -0.0004 -0.0066 -0.0006 0.0010 0.0025 -0.0060 0.0038
5 -0.0000 -0.0000 -0.0010 -0.0004 -0.0001 -0.0002 -0.0021 0.0007
6 -0.0016 0.0031 0.0001 -0.0007 -0.0009 -0.0022 -0.0014 0.0019
7 0.0006 0.0026 0.0019 -0.0000 -0.0009 -0.0032 -0.0012 -0.0065
8 0.0002 0.0013 -0.0001 -0.0000 -0.0002 -0.0010 -0.0010 0.0027
9 -0.0010 -0.0011 -0.0032 -0.0002 -0.0001 0.0005 -0.0051 0.0011
10 -0.0005 0.0016 0.0026 0.0001 0.0001 0.0004 0.0071 0.0019
11 0.0004 -0.0019 -0.0030 0.0003 -0.0001 0.0002 -0.0008 -0.0022
12 -0.0017 -0.0000 0.0001 0.0004 0.0004 0.0004 -0.0306 -0.0166
13 0.0007 -0.0001 -0.0012 -0.0001 -0.0003 -0.0012 0.0033 0.0033
14 0.0001 0.0002 -0.0003 -0.0001 -0.0002 -0.0006 0.0006 -0.0000
15 0.0000 -0.0002 0.0004 0.0000 0.0002 0.0007 0.0006 -0.0000
16 0.0010 0.0056 0.0158 0.0011 0.0012 0.0004 -0.1121 -0.0022
17 0.0042 -0.0020 -0.0026 0.0000 0.0001 -0.0006 -0.0049 -0.0370
18 0.0159 -0.0049 -0.0228 -0.0001 -0.0005 -0.0005 0.0223 -0.0376
19 0.0180 -0.0080 -0.0296 -0.0018 -0.0003 0.0022 -0.0042 0.0062
20 -0.0057 0.0130 -0.0249 -0.0003 0.0002 -0.0002 0.0079 0.0073
21 -0.0269 -0.0253 -0.0671 0.0001 -0.0002 -0.0003 0.0435 0.0035
22 -0.0060 -0.0045 -0.0078 0.0017 0.0006 0.0006 0.0006 -0.0026
23 -0.0037 0.0046 0.0027 0.0007 0.0008 0.0015 -0.0011 0.0001
24 -0.0057 0.0005 0.0171 0.0002 0.0017 0.0032 -0.0023 -0.0049
25 0.0023 0.0006 0.0044 -0.0004 0.0002 -0.0002 -0.0027 0.0012
26 0.0016 0.0001 0.0001 -0.0009 -0.0002 -0.0004 0.0002 0.0039
27 0.0050 0.0023 -0.0044 -0.0029 -0.0008 -0.0010 0.0038 -0.0019
28 -0.0120 -0.0028 0.0019 -0.0082 -0.0038 0.0043 0.0006 -0.0019
29 -0.0049 0.0025 0.0005 -0.0018 0.0044 0.0018 -0.0001 -0.0007
30 -0.0072 -0.0022 0.0047 0.0056 0.0036 0.0082 -0.0017 -0.0022
31 0.0017 0.0001 0.0008 0.0042 -0.0003 -0.0010 0.0001 0.0010
32 0.0012 -0.0007 0.0001 0.0014 -0.0019 -0.0007 0.0001 0.0002
33 0.0025 0.0011 -0.0013 0.0000 -0.0016 -0.0039 0.0006 -0.0003
34 -0.0008 -0.0008 0.0000 -0.0060 -0.0015 0.0043 0.0000 -0.0001
35 -0.0010 -0.0005 -0.0001 -0.0043 0.0073 0.0014 -0.0003 -0.0002
36 -0.0033 -0.0022 -0.0006 -0.0038 -0.0020 0.0103 -0.0016 -0.0000
37 -0.0013 0.0001 0.0020 0.0024 0.0012 0.0105 -0.0019 0.0011
38 0.0009 0.0001 0.0008 0.0068 0.0113 -0.0124 -0.0000 0.0004
39 0.0048 0.0021 0.0011 0.0419 -0.0048 -0.0572 0.0021 -0.0000
40 0.0075 0.0002 -0.0086 -0.1037 -0.0090 0.0378 0.0036 -0.0004
41 0.0014 -0.0032 -0.0043 -0.0178 -0.0561 -0.0414 0.0008 -0.0000
42 -0.0036 -0.0048 -0.0137 -0.0121 -0.0477 -0.2767 -0.0004 -0.0002
43 -0.0020 0.0021 0.0422 0.0028 -0.0047 -0.0177 -0.0050 0.0020
44 0.0074 0.0151 -0.0040 -0.0093 -0.0007 -0.0118 0.0005 -0.0001
45 0.0525 -0.0026 -0.0464 -0.0405 -0.0178 -0.0306 0.0053 0.0025
46 -0.1048 0.0026 0.0387 0.0042 0.0043 0.0118 0.0065 -0.0057
47 0.0001 -0.0874 -0.0811 0.0016 -0.0018 0.0009 -0.0018 -0.0083
48 0.0333 -0.0875 -0.5148 -0.0000 0.0008 -0.0113 -0.0172 -0.0090
49 0.1272 0.0094 -0.0391 -0.0086 -0.0025 -0.0021 -0.0367 -0.0093
50 0.0094 0.0601 0.1118 -0.0026 0.0007 0.0011 -0.0052 0.0074
51 -0.0391 0.1118 0.6228 -0.0008 -0.0018 0.0084 0.0107 0.0084
52 -0.0086 -0.0026 -0.0008 0.5523 0.1514 0.0814 -0.0007 0.0003
53 -0.0025 0.0007 -0.0018 0.1514 0.0889 0.1038 -0.0003 0.0003
54 -0.0021 0.0011 0.0084 0.0814 0.1038 0.4107 -0.0004 0.0006
55 -0.0367 -0.0052 0.0107 -0.0007 -0.0003 -0.0004 0.4714 0.0756
56 -0.0093 0.0074 0.0084 0.0003 0.0003 0.0006 0.0756 0.0633
57 -0.0161 0.0024 0.0273 0.0007 0.0007 0.0023 0.0777 0.0880
58 0.0004 -0.0001 -0.0008 -0.0003 -0.0002 -0.0007 -0.0004 0.0008
59 -0.0009 0.0007 0.0039 0.0000 0.0004 0.0012 -0.0027 0.0002
60 -0.0002 -0.0002 0.0001 -0.0001 -0.0001 -0.0000 0.0003 0.0005
61 -0.0001 -0.0003 -0.0011 0.0001 0.0000 0.0001 -0.0008 0.0002
62 -0.0001 0.0002 0.0014 0.0001 0.0001 0.0003 -0.0013 0.0003
63 -0.0003 0.0005 0.0026 0.0001 0.0001 0.0005 -0.0017 0.0004
64 -0.0000 0.0008 0.0038 0.0001 0.0001 0.0002 -0.0018 0.0005
65 -0.0000 0.0005 0.0036 0.0001 0.0001 0.0002 -0.0022 -0.0013
66 -0.0004 0.0005 0.0030 0.0000 0.0001 0.0003 -0.0040 0.0005
67 -0.0006 -0.0001 -0.0001 0.0003 0.0002 -0.0001 0.0003 -0.0001
68 -0.0001 0.0001 0.0007 0.0002 -0.0004 0.0009 -0.0001 0.0000
69 0.0003 0.0005 0.0022 -0.0001 0.0008 0.0027 -0.0005 0.0000
70 -0.0001 -0.0001 0.0002 -0.0003 -0.0004 -0.0013 -0.0007 0.0002
71 -0.0001 0.0001 0.0001 0.0003 -0.0001 -0.0006 -0.0001 0.0000
72 -0.0000 0.0000 -0.0000 0.0015 0.0002 -0.0007 0.0005 -0.0001
73 0.0001 0.0002 0.0010 0.0013 0.0012 -0.0008 -0.0003 0.0001
74 0.0001 -0.0000 0.0002 0.0016 -0.0039 0.0016 -0.0000 0.0000
75 0.0000 0.0000 0.0001 0.0009 0.0020 0.0037 0.0001 0.0001
76 -0.0028 -0.0003 0.0027 -0.4361 -0.1370 -0.1184 -0.0014 0.0000
77 -0.0006 0.0005 0.0013 -0.1258 -0.0475 -0.0428 -0.0005 -0.0001
78 0.0011 0.0007 0.0030 -0.0691 -0.0302 -0.0624 -0.0008 -0.0000
79 0.0144 -0.0014 -0.0265 0.0000 -0.0002 -0.0007 -0.3281 -0.0656
80 0.0029 -0.0115 -0.0042 -0.0000 -0.0001 -0.0001 -0.0619 -0.0352
81 -0.0068 -0.0009 -0.0097 -0.0002 -0.0000 0.0002 -0.1033 -0.0305
82 0.0006 -0.0001 -0.0011 0.0001 -0.0000 -0.0002 0.0028 -0.0010
83 -0.0006 -0.0002 0.0010 -0.0000 0.0000 0.0003 -0.0033 0.0008
84 0.0001 -0.0001 -0.0005 -0.0000 0.0000 0.0002 -0.0004 0.0006
57 58 59 60 61 62 63 64
1 0.0006 -0.0002 0.0002 -0.0001 -0.4090 -0.0110 -0.1672 0.0007
2 -0.0027 0.0000 0.0002 0.0008 -0.0274 -0.0083 -0.0269 0.0027
3 -0.0071 0.0015 -0.0014 -0.0006 -0.2131 -0.0183 -0.1333 -0.0003
4 0.0255 -0.0024 -0.0116 -0.0079 0.0089 -0.0162 -0.0413 -0.0201
5 0.0091 0.0002 -0.0033 -0.0051 0.0000 -0.0053 -0.0081 -0.0170
6 0.0068 -0.0012 0.0043 0.0004 0.0014 -0.0147 -0.0291 -0.0152
7 -0.0192 0.0020 0.0207 0.0167 0.0003 0.0026 0.0010 -0.1720
8 -0.0018 0.0188 -0.0210 -0.0199 0.0026 0.0002 0.0015 -0.1117
9 0.0119 0.0113 -0.0238 0.0062 0.0035 0.0019 0.0022 -0.0777
10 0.0069 -0.0294 -0.0239 0.0115 -0.0032 -0.0004 -0.0007 0.0067
11 -0.0171 -0.0141 -0.0371 -0.0082 0.0012 -0.0011 -0.0015 0.0040
12 -0.0427 -0.0126 0.0281 -0.0763 -0.0005 -0.0003 -0.0010 0.0032
13 0.0021 0.0060 0.0155 -0.0091 -0.0010 -0.0003 -0.0008 0.0008
14 0.0019 -0.0001 -0.0352 0.0197 -0.0007 -0.0001 -0.0002 0.0008
15 0.0019 -0.0001 0.0142 -0.0024 0.0010 0.0004 0.0008 -0.0007
16 0.0583 -0.0306 0.0277 -0.0174 0.0011 -0.0002 -0.0022 -0.0012
17 -0.0320 0.0194 0.0033 0.0126 0.0002 -0.0005 -0.0006 -0.0012
18 -0.2458 -0.0206 0.0048 -0.0066 0.0028 -0.0015 -0.0018 -0.0028
19 0.0219 0.0077 -0.0094 0.0025 0.0021 0.0001 0.0027 0.0009
20 0.0028 0.0007 0.0000 -0.0000 0.0001 -0.0002 -0.0016 -0.0005
21 -0.0069 -0.0119 0.0058 -0.0061 0.0006 -0.0020 -0.0020 -0.0026
22 -0.0096 -0.0012 0.0064 0.0035 -0.0001 0.0016 0.0038 -0.0036
23 -0.0123 0.0023 -0.0015 0.0046 -0.0003 0.0009 -0.0017 -0.0011
24 -0.0195 0.0065 -0.0038 0.0061 -0.0000 -0.0035 -0.0076 0.0027
25 0.0085 -0.0036 0.0014 -0.0033 0.0006 -0.0001 -0.0007 -0.0028
26 0.0031 -0.0013 0.0016 -0.0017 0.0000 -0.0003 0.0009 -0.0012
27 0.0011 0.0005 0.0010 0.0004 -0.0002 0.0009 0.0017 -0.0002
28 -0.0076 0.0019 -0.0017 0.0019 0.0001 -0.0005 -0.0003 -0.0004
29 -0.0028 0.0009 -0.0016 0.0006 0.0003 -0.0004 -0.0002 -0.0005
30 -0.0052 0.0030 -0.0064 0.0012 0.0006 -0.0012 -0.0015 -0.0023
31 0.0022 -0.0017 0.0021 -0.0009 -0.0001 0.0000 -0.0000 0.0002
32 0.0004 -0.0004 0.0004 -0.0001 0.0001 -0.0001 -0.0000 -0.0001
33 -0.0004 0.0001 -0.0005 0.0002 0.0005 -0.0001 -0.0002 -0.0012
34 -0.0004 0.0001 0.0000 0.0002 -0.0007 -0.0002 -0.0002 0.0002
35 -0.0006 0.0003 -0.0006 0.0000 -0.0002 -0.0002 -0.0002 -0.0001
36 -0.0020 0.0007 -0.0027 -0.0002 0.0002 -0.0008 -0.0009 -0.0009
37 0.0037 -0.0007 -0.0000 -0.0006 -0.0002 0.0002 0.0001 0.0006
38 0.0013 -0.0004 0.0006 -0.0002 -0.0002 0.0001 0.0001 0.0003
39 0.0018 -0.0007 0.0025 0.0000 -0.0006 0.0005 0.0004 0.0008
40 -0.0054 0.0001 0.0027 0.0007 -0.0001 0.0002 0.0007 0.0012
41 -0.0019 0.0004 0.0006 0.0003 -0.0002 0.0001 0.0002 0.0006
42 -0.0021 0.0004 -0.0002 0.0001 -0.0006 -0.0000 -0.0000 0.0011
43 0.0056 -0.0019 -0.0024 -0.0017 0.0007 -0.0009 -0.0011 -0.0015
44 0.0030 -0.0012 0.0003 -0.0007 -0.0001 -0.0003 -0.0004 -0.0003
45 0.0068 -0.0030 0.0044 -0.0009 -0.0011 -0.0001 -0.0000 0.0010
46 -0.0230 0.0016 0.0032 0.0015 0.0009 0.0002 0.0007 -0.0001
47 -0.0123 -0.0007 -0.0000 -0.0003 0.0008 0.0000 -0.0001 -0.0001
48 -0.0315 0.0016 -0.0031 -0.0006 0.0017 -0.0011 -0.0015 -0.0018
49 -0.0161 0.0004 -0.0009 -0.0002 -0.0001 -0.0001 -0.0003 -0.0000
50 0.0024 -0.0001 0.0007 -0.0002 -0.0003 0.0002 0.0005 0.0008
51 0.0273 -0.0008 0.0039 0.0001 -0.0011 0.0014 0.0026 0.0038
52 0.0007 -0.0003 0.0000 -0.0001 0.0001 0.0001 0.0001 0.0001
53 0.0007 -0.0002 0.0004 -0.0001 0.0000 0.0001 0.0001 0.0001
54 0.0023 -0.0007 0.0012 -0.0000 0.0001 0.0003 0.0005 0.0002
55 0.0777 -0.0004 -0.0027 0.0003 -0.0008 -0.0013 -0.0017 -0.0018
56 0.0880 0.0008 0.0002 0.0005 0.0002 0.0003 0.0004 0.0005
57 0.4029 0.0031 0.0050 0.0056 0.0001 0.0023 0.0025 0.0027
58 0.0031 0.0747 -0.0782 -0.0562 0.0005 -0.0001 0.0001 0.0007
59 0.0050 -0.0782 0.2096 0.1558 0.0000 -0.0000 0.0003 -0.0005
60 0.0056 -0.0562 0.1558 0.4726 0.0001 -0.0006 -0.0008 -0.0007
61 0.0001 0.0005 0.0000 0.0001 0.4030 0.0259 0.2044 0.0009
62 0.0023 -0.0001 -0.0000 -0.0006 0.0259 0.0133 0.0351 -0.0006
63 0.0025 0.0001 0.0003 -0.0008 0.2044 0.0351 0.1662 0.0022
64 0.0027 0.0007 -0.0005 -0.0007 0.0009 -0.0006 0.0022 0.1888
65 0.0020 0.0014 -0.0022 -0.0003 -0.0004 0.0008 0.0017 0.1240
66 0.0023 0.0003 0.0000 -0.0011 0.0008 -0.0004 0.0003 0.0861
67 -0.0006 0.0000 0.0000 0.0002 -0.0001 -0.0000 -0.0001 -0.0001
68 -0.0000 0.0001 -0.0001 0.0000 0.0001 0.0001 0.0001 0.0000
69 0.0005 0.0001 -0.0001 -0.0002 0.0004 0.0002 0.0004 0.0003
70 0.0016 -0.0002 0.0001 -0.0004 0.0003 0.0001 0.0003 0.0006
71 0.0003 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0002
72 -0.0010 0.0001 -0.0001 0.0002 -0.0002 -0.0001 -0.0001 -0.0004
73 0.0007 -0.0002 0.0002 -0.0002 0.0001 0.0001 0.0002 0.0003
74 0.0002 -0.0001 0.0001 -0.0001 0.0001 0.0001 0.0001 0.0001
75 0.0003 -0.0002 0.0002 -0.0000 0.0000 0.0001 0.0001 0.0001
76 0.0010 0.0000 0.0000 -0.0006 0.0001 0.0001 0.0001 0.0000
77 0.0003 0.0000 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0001
78 0.0006 0.0002 -0.0003 -0.0004 0.0001 0.0000 0.0001 0.0003
79 -0.1189 -0.0010 0.0003 -0.0031 0.0012 0.0002 0.0010 0.0010
80 -0.0322 -0.0001 -0.0004 -0.0014 0.0005 0.0001 0.0003 0.0005
81 -0.0962 -0.0000 -0.0004 -0.0015 0.0011 0.0003 0.0009 0.0017
82 -0.0049 -0.0249 0.0489 0.0590 -0.0004 -0.0000 -0.0004 -0.0006
83 0.0038 0.0510 -0.1168 -0.1590 0.0003 -0.0000 0.0002 0.0001
84 -0.0002 0.0764 -0.1904 -0.3963 -0.0003 -0.0000 -0.0001 -0.0004
65 66 67 68 69 70 71 72
1 0.0011 -0.0018 0.0002 -0.0000 -0.0004 -0.0002 -0.0001 0.0001
2 -0.0022 0.0044 -0.0000 -0.0001 0.0003 -0.0002 -0.0001 0.0001
3 0.0026 0.0035 -0.0004 0.0001 0.0007 -0.0000 0.0000 -0.0001
4 0.0013 0.0051 0.0000 0.0000 0.0001 0.0003 0.0001 -0.0006
5 -0.0002 0.0045 -0.0000 -0.0000 -0.0003 0.0014 -0.0001 -0.0008
6 -0.0013 0.0061 -0.0002 -0.0001 -0.0003 0.0038 0.0010 -0.0024
7 -0.1127 -0.0742 -0.0005 0.0000 0.0006 0.0020 0.0005 -0.0011
8 -0.1152 -0.0851 -0.0001 -0.0000 -0.0001 0.0007 0.0002 -0.0005
9 -0.0865 -0.1033 0.0002 -0.0000 -0.0003 -0.0005 -0.0001 0.0002
10 -0.0120 -0.0194 -0.0000 -0.0001 -0.0004 0.0009 0.0002 -0.0006
11 -0.0035 -0.0146 0.0001 0.0001 0.0000 -0.0014 -0.0003 0.0009
12 -0.0067 -0.0103 0.0001 0.0000 -0.0000 -0.0005 -0.0000 0.0004
13 0.0025 -0.0006 0.0001 -0.0000 -0.0000 0.0001 0.0001 -0.0000
14 -0.0002 0.0016 0.0000 -0.0000 -0.0000 0.0003 0.0001 -0.0002
15 -0.0003 0.0011 -0.0001 0.0000 0.0000 -0.0001 -0.0001 0.0001
16 -0.0013 0.0034 -0.0001 -0.0001 -0.0002 0.0013 0.0004 -0.0007
17 0.0027 -0.0054 0.0001 -0.0000 -0.0000 -0.0000 0.0001 0.0000
18 -0.0052 -0.0068 0.0006 0.0001 -0.0004 -0.0033 -0.0008 0.0021
19 0.0030 -0.0006 -0.0005 0.0002 0.0012 0.0003 -0.0002 -0.0004
20 -0.0011 -0.0005 0.0000 0.0000 -0.0000 -0.0003 0.0001 0.0001
21 -0.0017 -0.0041 0.0005 -0.0001 -0.0008 -0.0022 -0.0005 0.0015
22 -0.0056 0.0023 -0.0009 0.0001 0.0006 -0.0009 0.0000 0.0009
23 -0.0017 -0.0005 -0.0001 -0.0005 0.0001 -0.0004 -0.0003 0.0004
24 -0.0024 -0.0001 0.0004 -0.0001 -0.0009 -0.0008 -0.0002 0.0000
25 -0.0009 -0.0002 0.0024 0.0014 -0.0001 -0.0020 -0.0011 -0.0010
26 0.0024 -0.0012 0.0009 -0.0021 0.0013 0.0000 0.0006 -0.0007
27 -0.0004 0.0017 -0.0021 0.0011 0.0037 0.0032 0.0006 -0.0008
28 -0.0004 -0.0002 0.0045 0.0002 -0.0028 -0.0033 -0.0029 -0.0008
29 -0.0002 -0.0007 0.0063 0.0038 -0.0053 -0.0033 0.0063 -0.0020
30 -0.0016 -0.0025 0.0272 0.0018 -0.0174 -0.0025 -0.0024 -0.0011
31 0.0004 0.0003 -0.0562 -0.0063 0.0034 -0.0208 -0.0093 -0.0119
32 -0.0005 0.0002 -0.0062 -0.0448 -0.0637 -0.0025 0.0025 -0.0011
33 -0.0008 -0.0007 0.0022 -0.0638 -0.3221 0.0155 0.0053 0.0117
34 0.0001 0.0001 0.0051 0.0006 -0.0001 -0.2568 -0.0283 0.1182
35 -0.0000 -0.0002 -0.0048 -0.0011 -0.0029 -0.0290 -0.0397 0.0087
36 -0.0001 -0.0012 -0.0261 -0.0099 -0.0128 0.1151 0.0077 -0.1265
37 0.0005 0.0001 -0.0034 -0.0026 -0.0009 0.0020 0.0059 0.0278
38 0.0001 0.0003 -0.0029 0.0059 -0.0013 0.0001 0.0035 0.0038
39 0.0001 0.0011 -0.0017 -0.0014 0.0019 0.0010 -0.0019 -0.0112
40 0.0008 0.0014 -0.0007 -0.0002 -0.0003 -0.0011 -0.0018 0.0005
41 0.0004 0.0005 -0.0000 -0.0008 -0.0003 -0.0011 0.0049 -0.0024
42 0.0008 0.0007 -0.0001 -0.0004 -0.0015 0.0023 -0.0017 -0.0059
43 -0.0005 -0.0020 -0.0038 -0.0019 0.0009 -0.0013 -0.0003 -0.0000
44 0.0000 -0.0005 -0.0014 0.0031 -0.0015 -0.0004 -0.0012 0.0004
45 0.0002 0.0010 0.0021 -0.0014 -0.0033 -0.0014 -0.0000 0.0004
46 -0.0013 0.0014 0.0007 -0.0003 -0.0019 0.0007 0.0003 -0.0001
47 -0.0002 0.0003 0.0005 -0.0000 -0.0006 -0.0003 -0.0006 0.0004
48 -0.0016 -0.0014 0.0016 -0.0000 -0.0015 -0.0013 -0.0002 0.0007
49 -0.0000 -0.0004 -0.0006 -0.0001 0.0003 -0.0001 -0.0001 -0.0000
50 0.0005 0.0005 -0.0001 0.0001 0.0005 -0.0001 0.0001 0.0000
51 0.0036 0.0030 -0.0001 0.0007 0.0022 0.0002 0.0001 -0.0000
52 0.0001 0.0000 0.0003 0.0002 -0.0001 -0.0003 0.0003 0.0015
53 0.0001 0.0001 0.0002 -0.0004 0.0008 -0.0004 -0.0001 0.0002
54 0.0002 0.0003 -0.0001 0.0009 0.0027 -0.0013 -0.0006 -0.0007
55 -0.0022 -0.0040 0.0003 -0.0001 -0.0005 -0.0007 -0.0001 0.0005
56 -0.0013 0.0005 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001
57 0.0020 0.0023 -0.0006 -0.0000 0.0005 0.0016 0.0003 -0.0010
58 0.0014 0.0003 0.0000 0.0001 0.0001 -0.0002 -0.0000 0.0001
59 -0.0022 0.0000 0.0000 -0.0001 -0.0001 0.0001 -0.0000 -0.0001
60 -0.0003 -0.0011 0.0002 0.0000 -0.0002 -0.0004 -0.0000 0.0002
61 -0.0004 0.0008 -0.0001 0.0001 0.0004 0.0003 0.0001 -0.0002
62 0.0008 -0.0004 -0.0000 0.0001 0.0002 0.0001 0.0000 -0.0001
63 0.0017 0.0003 -0.0001 0.0001 0.0004 0.0003 0.0000 -0.0001
64 0.1240 0.0861 -0.0001 0.0000 0.0003 0.0006 0.0002 -0.0004
65 0.1208 0.0952 -0.0001 0.0001 0.0003 0.0005 0.0003 -0.0004
66 0.0952 0.1087 -0.0001 0.0000 0.0002 0.0005 0.0001 -0.0003
67 -0.0001 -0.0001 0.0534 0.0071 -0.0023 0.0010 0.0015 0.0002
68 0.0001 0.0000 0.0071 0.0396 0.0709 0.0013 -0.0040 0.0012
69 0.0003 0.0002 -0.0023 0.0709 0.3459 -0.0005 0.0009 0.0004
70 0.0005 0.0005 0.0010 0.0013 -0.0005 0.2752 0.0331 -0.1300
71 0.0003 0.0001 0.0015 -0.0040 0.0009 0.0331 0.0304 -0.0084
72 -0.0004 -0.0003 0.0002 0.0012 0.0004 -0.1300 -0.0084 0.1318
73 0.0003 0.0002 0.0003 0.0001 0.0013 0.0020 0.0009 -0.0014
74 0.0001 0.0001 -0.0003 0.0008 0.0002 0.0015 -0.0025 0.0004
75 0.0000 0.0001 -0.0011 -0.0004 0.0002 0.0012 0.0010 0.0005
76 0.0001 0.0001 -0.0000 0.0003 0.0016 -0.0011 -0.0001 0.0009
77 0.0001 0.0001 -0.0000 0.0003 0.0008 -0.0005 -0.0000 0.0004
78 0.0003 0.0002 0.0002 0.0004 0.0016 -0.0007 -0.0000 0.0007
79 0.0019 0.0012 0.0003 0.0001 0.0001 0.0007 0.0001 -0.0004
80 0.0002 0.0007 0.0001 0.0001 0.0001 0.0002 0.0000 -0.0001
81 0.0016 0.0008 0.0002 0.0002 0.0006 0.0005 0.0001 -0.0002
82 0.0000 -0.0003 -0.0001 -0.0001 -0.0003 -0.0002 -0.0000 0.0001
83 0.0002 -0.0001 0.0001 0.0001 0.0003 0.0002 0.0000 -0.0001
84 -0.0003 -0.0002 0.0001 0.0000 0.0001 0.0001 0.0000 -0.0000
73 74 75 76 77 78 79 80
1 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0001 -0.0013 -0.0005
2 -0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0001 0.0004 -0.0001
3 0.0000 0.0000 -0.0001 0.0002 0.0001 0.0004 0.0023 0.0006
4 0.0008 0.0004 0.0008 0.0005 0.0001 -0.0001 -0.0048 -0.0007
5 0.0010 0.0004 0.0006 0.0003 0.0002 0.0003 -0.0005 0.0005
6 0.0025 0.0010 0.0012 0.0008 0.0004 0.0011 0.0029 0.0012
7 0.0011 0.0005 0.0003 0.0005 0.0004 0.0012 0.0075 0.0014
8 0.0006 0.0002 0.0002 0.0001 0.0001 0.0003 0.0005 0.0011
9 -0.0002 -0.0000 0.0001 -0.0003 -0.0001 -0.0004 -0.0044 -0.0007
10 0.0008 0.0004 0.0006 0.0001 -0.0000 -0.0000 0.0010 -0.0003
11 -0.0009 -0.0002 -0.0005 -0.0002 0.0000 -0.0002 -0.0013 0.0010
12 0.0000 0.0000 0.0001 -0.0004 -0.0002 -0.0003 0.0024 -0.0028
13 0.0000 0.0001 -0.0000 -0.0005 -0.0002 -0.0001 -0.0029 -0.0003
14 0.0002 0.0001 0.0001 -0.0002 -0.0001 -0.0000 -0.0011 -0.0002
15 -0.0001 -0.0000 -0.0001 0.0003 0.0001 0.0001 0.0009 0.0004
16 0.0012 0.0005 0.0006 -0.0003 0.0001 0.0001 0.0150 -0.0068
17 0.0001 -0.0000 0.0001 -0.0002 -0.0000 -0.0000 -0.0054 -0.0028
18 -0.0022 -0.0008 -0.0008 -0.0010 -0.0003 -0.0009 -0.0267 -0.0119
19 -0.0006 0.0000 0.0003 0.0023 0.0009 0.0008 -0.0039 0.0014
20 -0.0000 -0.0005 0.0001 0.0001 -0.0004 -0.0001 -0.0046 -0.0008
21 -0.0012 -0.0004 -0.0009 -0.0016 -0.0005 -0.0012 -0.0129 -0.0032
22 -0.0004 -0.0001 -0.0003 -0.0005 -0.0001 0.0003 -0.0034 -0.0019
23 -0.0002 -0.0003 -0.0001 -0.0003 -0.0001 -0.0002 0.0029 -0.0001
24 -0.0004 -0.0001 -0.0002 -0.0005 -0.0004 -0.0010 0.0082 0.0015
25 0.0005 0.0002 0.0003 -0.0001 0.0001 0.0002 -0.0039 -0.0007
26 0.0006 0.0003 0.0004 0.0003 -0.0002 0.0003 -0.0013 -0.0006
27 0.0021 0.0009 0.0013 0.0009 0.0006 0.0011 0.0003 0.0006
28 -0.0014 -0.0001 0.0001 0.0016 -0.0003 -0.0019 0.0035 0.0006
29 -0.0000 -0.0011 0.0000 -0.0000 0.0012 -0.0010 0.0016 0.0005
30 0.0008 0.0003 -0.0007 0.0001 -0.0005 -0.0011 0.0049 0.0010
31 -0.0007 -0.0013 0.0007 0.0004 0.0004 0.0012 -0.0020 -0.0004
32 -0.0013 0.0040 -0.0020 0.0006 0.0004 0.0006 -0.0006 -0.0003
33 0.0001 -0.0022 -0.0053 0.0024 0.0010 0.0015 -0.0008 -0.0001
34 0.0032 -0.0052 -0.0286 -0.0030 -0.0008 -0.0017 0.0008 0.0001
35 0.0008 -0.0025 -0.0092 -0.0004 -0.0016 -0.0005 0.0004 0.0001
36 -0.0012 -0.0028 -0.0115 -0.0001 -0.0003 -0.0021 0.0005 0.0001
37 -0.2387 -0.0745 -0.1008 0.0030 0.0006 -0.0018 -0.0003 -0.0001
38 -0.0743 -0.0498 -0.0443 0.0026 -0.0005 0.0003 -0.0002 -0.0002
39 -0.0988 -0.0436 -0.1132 0.0070 0.0027 0.0022 -0.0005 -0.0002
40 -0.0219 -0.0038 0.0114 -0.0023 -0.0107 -0.0478 -0.0021 -0.0005
41 -0.0094 0.0007 0.0037 -0.0015 -0.0064 -0.0172 -0.0002 0.0000
42 -0.0163 -0.0030 0.0065 -0.0067 -0.0071 -0.0245 0.0011 0.0001
43 -0.0047 -0.0017 0.0018 0.0019 0.0002 0.0020 0.0007 -0.0003
44 -0.0016 0.0037 -0.0009 -0.0008 0.0024 -0.0020 -0.0021 0.0009
45 0.0028 -0.0007 -0.0020 -0.0023 -0.0031 -0.0080 -0.0083 -0.0023
46 0.0002 -0.0002 0.0004 -0.0006 -0.0001 -0.0000 0.0044 0.0017
47 -0.0012 0.0007 -0.0003 -0.0002 -0.0007 -0.0004 0.0094 0.0032
48 -0.0030 -0.0010 -0.0002 -0.0015 -0.0010 -0.0026 0.0387 0.0058
49 0.0001 0.0001 0.0000 -0.0028 -0.0006 0.0011 0.0144 0.0029
50 0.0002 -0.0000 0.0000 -0.0003 0.0005 0.0007 -0.0014 -0.0115
51 0.0010 0.0002 0.0001 0.0027 0.0013 0.0030 -0.0265 -0.0042
52 0.0013 0.0016 0.0009 -0.4361 -0.1258 -0.0691 0.0000 -0.0000
53 0.0012 -0.0039 0.0020 -0.1370 -0.0475 -0.0302 -0.0002 -0.0001
54 -0.0008 0.0016 0.0037 -0.1184 -0.0428 -0.0624 -0.0007 -0.0001
55 -0.0003 -0.0000 0.0001 -0.0014 -0.0005 -0.0008 -0.3281 -0.0619
56 0.0001 0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0656 -0.0352
57 0.0007 0.0002 0.0003 0.0010 0.0003 0.0006 -0.1189 -0.0322
58 -0.0002 -0.0001 -0.0002 0.0000 0.0000 0.0002 -0.0010 -0.0001
59 0.0002 0.0001 0.0002 0.0000 -0.0001 -0.0003 0.0003 -0.0004
60 -0.0002 -0.0001 -0.0000 -0.0006 -0.0002 -0.0004 -0.0031 -0.0014
61 0.0001 0.0001 0.0000 0.0001 0.0000 0.0001 0.0012 0.0005
62 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0002 0.0001
63 0.0002 0.0001 0.0001 0.0001 0.0000 0.0001 0.0010 0.0003
64 0.0003 0.0001 0.0001 0.0000 0.0001 0.0003 0.0010 0.0005
65 0.0003 0.0001 0.0000 0.0001 0.0001 0.0003 0.0019 0.0002
66 0.0002 0.0001 0.0001 0.0001 0.0001 0.0002 0.0012 0.0007
67 0.0003 -0.0003 -0.0011 -0.0000 -0.0000 0.0002 0.0003 0.0001
68 0.0001 0.0008 -0.0004 0.0003 0.0003 0.0004 0.0001 0.0001
69 0.0013 0.0002 0.0002 0.0016 0.0008 0.0016 0.0001 0.0001
70 0.0020 0.0015 0.0012 -0.0011 -0.0005 -0.0007 0.0007 0.0002
71 0.0009 -0.0025 0.0010 -0.0001 -0.0000 -0.0000 0.0001 0.0000
72 -0.0014 0.0004 0.0005 0.0009 0.0004 0.0007 -0.0004 -0.0001
73 0.2564 0.0824 0.1117 -0.0017 -0.0002 0.0020 0.0005 0.0001
74 0.0824 0.0486 0.0495 -0.0009 0.0009 0.0002 0.0001 0.0000
75 0.1117 0.0495 0.1207 -0.0012 -0.0005 0.0001 0.0001 0.0000
76 -0.0017 -0.0009 -0.0012 0.4390 0.1369 0.1148 0.0007 0.0001
77 -0.0002 0.0009 -0.0005 0.1369 0.0512 0.0484 0.0001 0.0001
78 0.0020 0.0002 0.0001 0.1148 0.0484 0.0912 -0.0003 0.0000
79 0.0005 0.0001 0.0001 0.0007 0.0001 -0.0003 0.3030 0.0651
80 0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 0.0651 0.0434
81 0.0006 0.0002 0.0003 0.0003 0.0002 0.0006 0.1371 0.0458
82 -0.0002 -0.0001 -0.0001 -0.0001 -0.0001 -0.0002 -0.0011 -0.0004
83 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0010 0.0006
84 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 -0.0002
81 82 83 84
1 -0.0010 0.0001 -0.0001 0.0002
2 0.0003 -0.0003 0.0002 -0.0002
3 0.0017 -0.0007 0.0005 0.0002
4 -0.0021 0.0040 -0.0028 -0.0000
5 0.0006 0.0010 -0.0012 0.0005
6 0.0044 -0.0014 0.0019 0.0011
7 0.0040 -0.0060 0.0071 0.0014
8 0.0002 0.0042 -0.0052 -0.0006
9 -0.0029 0.0025 -0.0013 0.0000
10 0.0035 -0.0013 0.0051 -0.0006
11 -0.0032 0.0054 -0.0108 0.0048
12 -0.0077 0.0155 -0.0273 0.0075
13 -0.0010 0.0004 -0.0017 -0.0005
14 -0.0003 -0.0002 -0.0005 0.0010
15 0.0008 0.0000 0.0005 -0.0002
16 -0.0382 -0.0032 0.0030 0.0002
17 -0.0131 0.0011 -0.0004 -0.0011
18 -0.0407 0.0050 -0.0042 0.0007
19 0.0029 -0.0005 0.0007 0.0006
20 -0.0005 0.0008 -0.0006 0.0003
21 -0.0047 0.0031 -0.0033 -0.0015
22 -0.0032 -0.0009 0.0009 -0.0006
23 -0.0007 -0.0012 0.0014 0.0008
24 -0.0005 -0.0011 0.0016 0.0012
25 -0.0023 0.0010 -0.0009 0.0004
26 0.0002 0.0000 -0.0001 0.0001
27 0.0029 -0.0016 0.0015 0.0006
28 0.0004 -0.0000 0.0001 0.0000
29 -0.0001 0.0001 0.0000 0.0002
30 -0.0004 0.0005 -0.0000 0.0008
31 -0.0006 0.0003 -0.0005 -0.0003
32 -0.0001 0.0000 -0.0000 0.0001
33 -0.0001 -0.0003 0.0004 0.0005
34 -0.0002 0.0002 -0.0001 -0.0002
35 -0.0002 0.0002 -0.0002 -0.0000
36 -0.0010 0.0009 -0.0008 -0.0001
37 -0.0003 0.0005 -0.0006 -0.0004
38 0.0001 -0.0000 -0.0000 -0.0001
39 0.0007 -0.0007 0.0007 0.0000
40 0.0001 -0.0005 0.0001 -0.0006
41 -0.0000 -0.0000 -0.0001 -0.0003
42 -0.0003 0.0005 -0.0007 -0.0009
43 -0.0029 0.0021 -0.0019 -0.0003
44 -0.0017 0.0005 -0.0007 -0.0003
45 -0.0024 0.0003 -0.0006 -0.0008
46 0.0100 -0.0017 0.0012 -0.0003
47 0.0009 0.0001 0.0000 -0.0004
48 -0.0018 0.0012 -0.0014 -0.0006
49 -0.0068 0.0006 -0.0006 0.0001
50 -0.0009 -0.0001 -0.0002 -0.0001
51 -0.0097 -0.0011 0.0010 -0.0005
52 -0.0002 0.0001 -0.0000 -0.0000
53 -0.0000 -0.0000 0.0000 0.0000
54 0.0002 -0.0002 0.0003 0.0002
55 -0.1033 0.0028 -0.0033 -0.0004
56 -0.0305 -0.0010 0.0008 0.0006
57 -0.0962 -0.0049 0.0038 -0.0002
58 -0.0000 -0.0249 0.0510 0.0764
59 -0.0004 0.0489 -0.1168 -0.1904
60 -0.0015 0.0590 -0.1590 -0.3963
61 0.0011 -0.0004 0.0003 -0.0003
62 0.0003 -0.0000 -0.0000 -0.0000
63 0.0009 -0.0004 0.0002 -0.0001
64 0.0017 -0.0006 0.0001 -0.0004
65 0.0016 0.0000 0.0002 -0.0003
66 0.0008 -0.0003 -0.0001 -0.0002
67 0.0002 -0.0001 0.0001 0.0001
68 0.0002 -0.0001 0.0001 0.0000
69 0.0006 -0.0003 0.0003 0.0001
70 0.0005 -0.0002 0.0002 0.0001
71 0.0001 -0.0000 0.0000 0.0000
72 -0.0002 0.0001 -0.0001 -0.0000
73 0.0006 -0.0002 0.0002 0.0000
74 0.0002 -0.0001 0.0001 0.0000
75 0.0003 -0.0001 0.0001 0.0000
76 0.0003 -0.0001 0.0001 0.0001
77 0.0002 -0.0001 0.0001 0.0000
78 0.0006 -0.0002 0.0001 0.0000
79 0.1371 -0.0011 0.0010 -0.0004
80 0.0458 -0.0004 0.0006 -0.0002
81 0.1550 -0.0007 0.0006 -0.0003
82 -0.0007 0.0297 -0.0589 -0.0745
83 0.0006 -0.0589 0.1332 0.1854
84 -0.0003 -0.0745 0.1854 0.3887
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.0087 [ 0.0416]
d_dipole_x/ = -0.1380 [ -0.6627]
d_dipole_x/ = -0.2476 [ -1.1894]
d_dipole_x/ = 1.1573 [ 5.5586]
d_dipole_x/ = 0.3325 [ 1.5971]
d_dipole_x/ = 0.2003 [ 0.9622]
d_dipole_x/ = -0.8963 [ -4.3053]
d_dipole_x/ = 0.0917 [ 0.4405]
d_dipole_x/ = 0.5253 [ 2.5231]
d_dipole_x/ = 1.4152 [ 6.7973]
d_dipole_x/ = -1.1794 [ -5.6649]
d_dipole_x/ = -0.2758 [ -1.3249]
d_dipole_x/ = -0.1565 [ -0.7516]
d_dipole_x/ = 0.0701 [ 0.3368]
d_dipole_x/ = 0.0830 [ 0.3989]
d_dipole_x/ = -0.4092 [ -1.9657]
d_dipole_x/ = -0.2223 [ -1.0677]
d_dipole_x/ = -0.5985 [ -2.8748]
d_dipole_x/ = -0.0631 [ -0.3033]
d_dipole_x/ = -0.4429 [ -2.1272]
d_dipole_x/ = -0.9498 [ -4.5623]
d_dipole_x/ = -0.5632 [ -2.7053]
d_dipole_x/ = 0.0661 [ 0.3175]
d_dipole_x/ = 0.4103 [ 1.9708]
d_dipole_x/ = -0.3462 [ -1.6630]
d_dipole_x/ = -0.1776 [ -0.8529]
d_dipole_x/ = -0.7010 [ -3.3671]
d_dipole_x/ = 0.8688 [ 4.1732]
d_dipole_x/ = 0.2226 [ 1.0692]
d_dipole_x/ = 0.9778 [ 4.6964]
d_dipole_x/ = -0.5155 [ -2.4761]
d_dipole_x/ = -0.1221 [ -0.5863]
d_dipole_x/ = -0.1221 [ -0.5864]
d_dipole_x/ = 0.0861 [ 0.4133]
d_dipole_x/ = 0.2349 [ 1.1281]
d_dipole_x/ = 0.6849 [ 3.2895]
d_dipole_x/ = -0.2172 [ -1.0431]
d_dipole_x/ = -0.1129 [ -0.5421]
d_dipole_x/ = -0.5421 [ -2.6038]
d_dipole_x/ = 0.5525 [ 2.6540]
d_dipole_x/ = 0.2860 [ 1.3736]
d_dipole_x/ = 0.5142 [ 2.4699]
d_dipole_x/ = -0.3168 [ -1.5218]
d_dipole_x/ = -0.1545 [ -0.7421]
d_dipole_x/ = -0.6987 [ -3.3562]
d_dipole_x/ = 0.8788 [ 4.2209]
d_dipole_x/ = 0.2251 [ 1.0811]
d_dipole_x/ = 0.2324 [ 1.1160]
d_dipole_x/ = -0.5577 [ -2.6787]
d_dipole_x/ = -0.0154 [ -0.0741]
d_dipole_x/ = -0.1686 [ -0.8096]
d_dipole_x/ = -0.1796 [ -0.8628]
d_dipole_x/ = -0.0540 [ -0.2595]
d_dipole_x/ = -0.6770 [ -3.2519]
d_dipole_x/ = -0.4701 [ -2.2580]
d_dipole_x/ = 0.1815 [ 0.8716]
d_dipole_x/ = 0.6937 [ 3.3320]
d_dipole_x/ = -1.2912 [ -6.2018]
d_dipole_x/ = 1.0362 [ 4.9769]
d_dipole_x/ = -0.2741 [ -1.3165]
d_dipole_x/ = -0.0631 [ -0.3030]
d_dipole_x/ = 0.0442 [ 0.2122]
d_dipole_x/ = 0.0010 [ 0.0048]
d_dipole_x/ = 0.0103 [ 0.0496]
d_dipole_x/ = -0.1225 [ -0.5885]
d_dipole_x/ = 0.0030 [ 0.0146]
d_dipole_x/ = 0.0345 [ 0.1658]
d_dipole_x/ = -0.0112 [ -0.0537]
d_dipole_x/ = 0.0925 [ 0.4444]
d_dipole_x/ = -0.0205 [ -0.0982]
d_dipole_x/ = 0.0037 [ 0.0178]
d_dipole_x/ = 0.0684 [ 0.3284]
d_dipole_x/ = -0.0269 [ -0.1292]
d_dipole_x/ = -0.0589 [ -0.2827]
d_dipole_x/ = -0.0950 [ -0.4563]
d_dipole_x/ = -0.0053 [ -0.0254]
d_dipole_x/ = -0.0547 [ -0.2626]
d_dipole_x/ = 0.1066 [ 0.5120]
d_dipole_x/ = 0.3852 [ 1.8501]
d_dipole_x/ = 0.0067 [ 0.0323]
d_dipole_x/ = 0.0494 [ 0.2372]
d_dipole_x/ = 0.2037 [ 0.9784]
d_dipole_x/ = 0.1217 [ 0.5846]
d_dipole_x/ = 0.1218 [ 0.5849]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.1069 [ 0.5133]
d_dipole_y/ = -0.6395 [ -3.0714]
d_dipole_y/ = -0.5869 [ -2.8188]
d_dipole_y/ = 0.3874 [ 1.8606]
d_dipole_y/ = 0.3289 [ 1.5799]
d_dipole_y/ = 0.5614 [ 2.6966]
d_dipole_y/ = -0.0692 [ -0.3323]
d_dipole_y/ = -0.5560 [ -2.6707]
d_dipole_y/ = -0.0514 [ -0.2468]
d_dipole_y/ = -0.5790 [ -2.7809]
d_dipole_y/ = 0.8091 [ 3.8864]
d_dipole_y/ = -0.2823 [ -1.3558]
d_dipole_y/ = -0.0523 [ -0.2514]
d_dipole_y/ = -0.0303 [ -0.1455]
d_dipole_y/ = 0.0859 [ 0.4126]
d_dipole_y/ = 0.2062 [ 0.9907]
d_dipole_y/ = -0.0234 [ -0.1125]
d_dipole_y/ = 0.3038 [ 1.4592]
d_dipole_y/ = -0.1138 [ -0.5466]
d_dipole_y/ = -0.1852 [ -0.8895]
d_dipole_y/ = -0.0986 [ -0.4737]
d_dipole_y/ = -0.2705 [ -1.2993]
d_dipole_y/ = -0.2255 [ -1.0830]
d_dipole_y/ = -0.0890 [ -0.4275]
d_dipole_y/ = 0.2553 [ 1.2261]
d_dipole_y/ = 0.0423 [ 0.2034]
d_dipole_y/ = -0.2700 [ -1.2971]
d_dipole_y/ = 0.1278 [ 0.6138]
d_dipole_y/ = 0.1382 [ 0.6639]
d_dipole_y/ = 0.2203 [ 1.0583]
d_dipole_y/ = -0.1010 [ -0.4849]
d_dipole_y/ = -0.2645 [ -1.2705]
d_dipole_y/ = 0.0455 [ 0.2187]
d_dipole_y/ = 0.0419 [ 0.2014]
d_dipole_y/ = -0.0596 [ -0.2864]
d_dipole_y/ = 0.3576 [ 1.7178]
d_dipole_y/ = 0.1465 [ 0.7035]
d_dipole_y/ = -0.2352 [ -1.1295]
d_dipole_y/ = -0.2441 [ -1.1724]
d_dipole_y/ = 0.0023 [ 0.0109]
d_dipole_y/ = 0.1659 [ 0.7970]
d_dipole_y/ = 0.3828 [ 1.8386]
d_dipole_y/ = 0.0930 [ 0.4466]
d_dipole_y/ = -0.1593 [ -0.7650]
d_dipole_y/ = -0.2244 [ -1.0780]
d_dipole_y/ = 0.0165 [ 0.0791]
d_dipole_y/ = 0.2277 [ 1.0935]
d_dipole_y/ = 0.2747 [ 1.3195]
d_dipole_y/ = -0.0070 [ -0.0337]
d_dipole_y/ = -0.3598 [ -1.7281]
d_dipole_y/ = -0.2176 [ -1.0453]
d_dipole_y/ = 0.0126 [ 0.0603]
d_dipole_y/ = -0.3846 [ -1.8475]
d_dipole_y/ = -0.3777 [ -1.8144]
d_dipole_y/ = -0.0277 [ -0.1332]
d_dipole_y/ = -0.3455 [ -1.6596]
d_dipole_y/ = -0.2658 [ -1.2769]
d_dipole_y/ = 0.3624 [ 1.7406]
d_dipole_y/ = -0.8451 [ -4.0590]
d_dipole_y/ = 0.2843 [ 1.3655]
d_dipole_y/ = -0.0579 [ -0.2783]
d_dipole_y/ = 0.3474 [ 1.6686]
d_dipole_y/ = 0.0639 [ 0.3069]
d_dipole_y/ = -0.0446 [ -0.2142]
d_dipole_y/ = 0.0625 [ 0.3000]
d_dipole_y/ = -0.0567 [ -0.2724]
d_dipole_y/ = -0.0432 [ -0.2076]
d_dipole_y/ = 0.1530 [ 0.7349]
d_dipole_y/ = 0.0097 [ 0.0468]
d_dipole_y/ = 0.0165 [ 0.0791]
d_dipole_y/ = 0.1398 [ 0.6713]
d_dipole_y/ = -0.0309 [ -0.1483]
d_dipole_y/ = -0.0390 [ -0.1872]
d_dipole_y/ = 0.1464 [ 0.7032]
d_dipole_y/ = -0.0561 [ -0.2695]
d_dipole_y/ = -0.0355 [ -0.1705]
d_dipole_y/ = 0.2951 [ 1.4173]
d_dipole_y/ = 0.0697 [ 0.3346]
d_dipole_y/ = 0.1258 [ 0.6040]
d_dipole_y/ = 0.3072 [ 1.4755]
d_dipole_y/ = 0.1066 [ 0.5119]
d_dipole_y/ = -0.0215 [ -0.1032]
d_dipole_y/ = 0.2150 [ 1.0326]
d_dipole_y/ = -0.1023 [ -0.4913]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.2366 [ 1.1363]
d_dipole_z/ = -0.6511 [ -3.1275]
d_dipole_z/ = -1.5898 [ -7.6363]
d_dipole_z/ = 0.5179 [ 2.4876]
d_dipole_z/ = 0.6702 [ 3.2191]
d_dipole_z/ = 1.2235 [ 5.8768]
d_dipole_z/ = -0.3508 [ -1.6850]
d_dipole_z/ = -0.2474 [ -1.1882]
d_dipole_z/ = -0.5885 [ -2.8267]
d_dipole_z/ = -0.4174 [ -2.0050]
d_dipole_z/ = -0.2940 [ -1.4120]
d_dipole_z/ = -0.2218 [ -1.0656]
d_dipole_z/ = 0.1296 [ 0.6227]
d_dipole_z/ = 0.1266 [ 0.6079]
d_dipole_z/ = -0.0210 [ -0.1010]
d_dipole_z/ = 0.1220 [ 0.5858]
d_dipole_z/ = 0.5386 [ 2.5868]
d_dipole_z/ = 1.3444 [ 6.4575]
d_dipole_z/ = -0.0398 [ -0.1912]
d_dipole_z/ = -0.2172 [ -1.0433]
d_dipole_z/ = -0.2358 [ -1.1324]
d_dipole_z/ = -0.8456 [ -4.0615]
d_dipole_z/ = -0.3942 [ -1.8935]
d_dipole_z/ = -0.2433 [ -1.1685]
d_dipole_z/ = 0.7815 [ 3.7539]
d_dipole_z/ = 0.3665 [ 1.7604]
d_dipole_z/ = -0.5483 [ -2.6338]
d_dipole_z/ = 0.0287 [ 0.1378]
d_dipole_z/ = -0.1098 [ -0.5275]
d_dipole_z/ = 0.4429 [ 2.1271]
d_dipole_z/ = -0.2193 [ -1.0533]
d_dipole_z/ = -0.0393 [ -0.1889]
d_dipole_z/ = 0.1012 [ 0.4859]
d_dipole_z/ = -0.0812 [ -0.3900]
d_dipole_z/ = 0.2107 [ 1.0119]
d_dipole_z/ = 0.7441 [ 3.5740]
d_dipole_z/ = 0.5732 [ 2.7532]
d_dipole_z/ = 0.1412 [ 0.6782]
d_dipole_z/ = -0.8855 [ -4.2533]
d_dipole_z/ = -0.4779 [ -2.2956]
d_dipole_z/ = 0.1277 [ 0.6132]
d_dipole_z/ = 1.3586 [ 6.5259]
d_dipole_z/ = 0.6025 [ 2.8938]
d_dipole_z/ = -0.0894 [ -0.4296]
d_dipole_z/ = -0.5369 [ -2.5788]
d_dipole_z/ = -0.4976 [ -2.3901]
d_dipole_z/ = 0.0400 [ 0.1922]
d_dipole_z/ = 1.5223 [ 7.3118]
d_dipole_z/ = 0.2132 [ 1.0240]
d_dipole_z/ = 0.0348 [ 0.1672]
d_dipole_z/ = -1.4098 [ -6.7716]
d_dipole_z/ = -0.0960 [ -0.4613]
d_dipole_z/ = -0.3610 [ -1.7340]
d_dipole_z/ = -1.3813 [ -6.6347]
d_dipole_z/ = 0.1593 [ 0.7649]
d_dipole_z/ = -0.2515 [ -1.2082]
d_dipole_z/ = -1.6984 [ -8.1577]
d_dipole_z/ = 0.2413 [ 1.1589]
d_dipole_z/ = 0.1730 [ 0.8309]
d_dipole_z/ = -0.0945 [ -0.4541]
d_dipole_z/ = -0.1320 [ -0.6339]
d_dipole_z/ = 0.1768 [ 0.8491]
d_dipole_z/ = 0.4352 [ 2.0902]
d_dipole_z/ = 0.1372 [ 0.6592]
d_dipole_z/ = -0.0648 [ -0.3113]
d_dipole_z/ = 0.1916 [ 0.9201]
d_dipole_z/ = -0.0466 [ -0.2238]
d_dipole_z/ = -0.0108 [ -0.0519]
d_dipole_z/ = 0.0903 [ 0.4336]
d_dipole_z/ = 0.1714 [ 0.8232]
d_dipole_z/ = 0.0127 [ 0.0610]
d_dipole_z/ = -0.0289 [ -0.1389]
d_dipole_z/ = -0.0128 [ -0.0615]
d_dipole_z/ = -0.0402 [ -0.1931]
d_dipole_z/ = -0.0136 [ -0.0655]
d_dipole_z/ = 0.1321 [ 0.6344]
d_dipole_z/ = 0.0779 [ 0.3740]
d_dipole_z/ = 0.4746 [ 2.2796]
d_dipole_z/ = 0.1516 [ 0.7284]
d_dipole_z/ = 0.0697 [ 0.3349]
d_dipole_z/ = 0.5338 [ 2.5640]
d_dipole_z/ = -0.1270 [ -0.6099]
d_dipole_z/ = 0.0723 [ 0.3473]
d_dipole_z/ = 0.0212 [ 0.1018]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-107671.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-107671.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-107671.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 -2.5650689D+00 -3.0440779D+00 -5.6274778D+00 1.5994910D+01
C 2 -3.1044668D+00 -2.0970001D+00 -3.2325738D+00 1.2000000D+01
C 3 -5.4977077D+00 -2.3437745D+00 -2.1881960D+00 1.2000000D+01
C 4 -6.2512201D+00 -9.9255749D-01 1.1113635D-01 1.2000000D+01
H 5 -7.6501398D+00 -2.0473340D+00 1.2116753D+00 1.0078250D+00
C 6 -4.0259225D+00 -4.2719422D-01 1.6940195D+00 1.2000000D+01
C 7 -1.6074179D+00 -2.8997932D-01 7.1526603D-01 1.2000000D+01
C 8 -1.1662474D+00 -1.0176942D+00 -1.8603696D+00 1.2000000D+01
O 9 1.1577057D+00 -6.4630797D-01 -3.0044832D+00 1.5994910D+01
C 10 3.1306740D+00 1.5273649D-01 -1.6682129D+00 1.2000000D+01
C 11 5.3972327D+00 4.1524725D-01 -3.0270113D+00 1.2000000D+01
C 12 7.5404385D+00 1.2112155D+00 -1.7931309D+00 1.2000000D+01
C 13 7.4779063D+00 1.7567739D+00 7.9577559D-01 1.2000000D+01
C 14 5.2405443D+00 1.5020352D+00 2.1436962D+00 1.2000000D+01
C 15 2.9798419D+00 6.9095100D-01 9.5763135D-01 1.2000000D+01
C 16 5.2985953D-01 4.4932489D-01 2.2672168D+00 1.2000000D+01
O 17 2.9822637D-01 8.7104262D-01 4.5768041D+00 1.5994910D+01
O 18 5.2098837D+00 2.0461974D+00 4.6673222D+00 1.5994910D+01
O 19 -4.5355202D+00 2.7749223D-02 4.1991151D+00 1.5994910D+01
O 20 -7.6908088D+00 1.4471234D+00 -5.7107104D-01 1.5994910D+01
H 21 -4.1543101D+00 -3.1662601D+00 -6.4971386D+00 1.0078250D+00
H 22 -6.8840633D+00 -3.4983778D+00 -3.1585108D+00 1.0078250D+00
H 23 5.3878458D+00 -2.6423803D-02 -5.0196942D+00 1.0078250D+00
H 24 9.2952313D+00 1.4148422D+00 -2.8240060D+00 1.0078250D+00
H 25 9.1702473D+00 2.3798012D+00 1.7672305D+00 1.0078250D+00
H 26 6.8852414D+00 2.5798262D+00 5.1302637D+00 1.0078250D+00
H 27 -2.8804804D+00 4.1339863D-01 4.9627347D+00 1.0078250D+00
H 28 -8.0343446D+00 2.2775584D+00 1.0167025D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.23193D+01
2 5.57307D-01 4.44421D+00
3 9.12917D+00 7.52008D+00 2.56658D+01
4 -7.93144D+00 8.74681D-01 4.21944D+00 5.60317D+01
5 -1.05034D-01 -4.90635D+00 -5.04086D+00 1.11161D+01 2.06876D+01
6 6.69500D-01 -4.64792D+00 -1.53445D+01 -1.30977D+00 1.47338D+01 4.76201D+01
7 -4.16893D-01 3.32225D-01 8.17600D-01 -2.44289D+01 -2.34373D+00 8.75651D+00 5.34002D+01
8 1.32041D+00 3.23180D-01 -1.27969D+00 -3.06623D+00 -5.71439D+00 -1.46068D+00 1.10248D+01 2.46908D+01
9 3.14520D+00 -5.53734D-01 -2.38392D+00 4.61356D+00 -2.34513D+00 -1.12203D+01 -6.65244D+00 1.81930D+01 3.73929D+01
10 -2.23381D-01 -7.20983D-02 1.55235D-01 3.44243D-01 1.50548D+00 2.28415D+00 -8.90951D+00 -5.02402D-01 2.82523D+00 4.03752D+01
11 -4.32413D-01 5.20434D-01 2.30180D-01 1.56195D+00 3.32551D-01 3.12391D-01 -5.91931D-01 -8.52040D+00 -5.14035D+00 1.26204D+01
12 -2.00104D-02 -1.05043D-01 2.76327D-01 3.25900D+00 5.83105D-01 -1.13968D+00 2.14940D+00 -6.86082D+00 -1.55978D+01 -6.56936D+00
13 -8.72900D-02 -1.02350D-01 -1.74864D-01 -1.50472D-01 -3.62125D-01 9.49918D-01 -1.59559D+00 2.56694D-01 2.28901D+00 -4.53943D+01
14 2.58468D-01 -2.49861D-01 -3.21687D-01 -1.26440D+00 3.72996D-01 -2.01350D-01 4.44523D+00 2.61985D+00 -3.37754D+00 -2.62984D+01
15 3.85249D-01 -9.56715D-02 -7.16277D-02 -4.71885D-01 -3.48935D-01 -1.72643D+00 6.67987D+00 2.21176D+00 -3.85007D+00 2.45753D+01
16 -1.42026D-01 -1.24220D-01 -2.51131D-01 2.19739D-01 7.96795D-02 -2.48906D-01 9.82330D-01 2.76750D-01 6.41949D-01 -1.42243D+01
17 -8.84044D-03 -1.05721D-01 4.42433D-03 -1.54495D-01 1.26254D-01 -1.59619D-01 1.90237D-01 -7.75816D-01 -7.26844D-01 -2.43830D+00
18 -3.41594D-02 5.14365D-02 9.17544D-02 -1.07603D+00 -4.58287D-01 -2.86718D-01 -7.11389D-01 -5.89857D-01 -1.97451D+00 -4.76178D+00
19 -2.24395D-01 -1.70108D-01 -8.27084D-02 -6.51673D-01 -9.16440D-01 -1.65172D+00 3.29439D-01 6.62531D-02 -1.24020D+00 -2.44947D+00
20 -9.28684D-02 1.65083D-01 -2.60082D-01 -1.15744D+00 -3.32054D-01 -1.71742D+00 1.88211D-01 -7.45019D-02 -2.53782D-01 -4.72598D-01
21 1.15508D-01 -1.72053D-01 -2.30317D-01 -2.30469D+00 -1.35833D+00 -2.09145D+00 1.15371D+00 2.58461D-01 -2.98553D-01 -1.59902D-01
22 6.81473D-01 1.95120D-01 2.59746D-01 -1.72607D+01 -7.33331D+00 -9.98390D+00 -5.27063D+00 -1.70333D+00 1.03135D+00 -2.82677D-01
23 -8.55366D-01 -1.25432D-01 -1.20447D+00 -5.63205D+00 -8.79850D+00 -6.16502D+00 -2.32959D+00 5.70838D-01 5.42796D-01 -6.01386D-01
24 -2.07079D+00 -1.63702D+00 -2.46136D+00 -5.36678D+00 -5.26505D+00 -1.43523D+01 -1.67432D+00 -6.93241D-02 2.21036D+00 -1.22641D+00
25 3.59486D-03 1.15664D-01 5.03747D-03 -3.58017D+00 -5.27597D-01 2.17457D+00 7.20301D-01 -4.33207D-02 -5.49871D-01 3.74576D-01
26 -4.02640D-02 -1.29439D-01 1.96629D-01 -1.22005D+00 -1.37195D-01 1.02154D+00 2.14735D-01 1.33013D-01 -1.66529D-01 2.52676D-01
27 -1.19618D-01 1.32774D-01 8.68530D-02 -6.53623D-01 1.56326D-01 1.28878D+00 -2.66796D-01 -2.07149D-01 -6.63926D-02 1.45523D-01
28 1.35013D-01 6.41915D-02 8.47661D-02 -4.68866D-01 8.38442D-02 2.41248D-01 1.16538D-01 -1.23933D-01 -2.89522D-01 -2.97459D-01
29 9.23658D-02 -3.51289D-02 9.36289D-03 -1.70367D-01 -6.60711D-02 -3.81336D-01 -2.04894D-01 -2.76014D-02 -3.09870D-02 -1.33946D-01
30 -1.17817D-02 5.82403D-02 1.57134D-01 -4.90245D-01 -3.67953D-01 -8.34219D-01 3.74867D-01 3.21298D-02 -3.67285D-01 -4.22896D-01
31 -1.21977D-02 -2.63468D-02 -7.74736D-02 3.35006D-01 6.83891D-02 1.80787D-01 -2.72973D-01 -1.47050D-02 1.92318D-01 1.44519D-01
32 -6.50301D-03 8.44356D-03 -3.81227D-02 -4.45180D-02 1.21817D-01 -3.70406D-02 -8.04186D-02 -1.63249D-02 3.69900D-02 1.83781D-02
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67 -1.12068D-01 -4.68177D-02 -8.49232D-02 -7.24909D-02 -1.15114D-01 -5.08141D-02 5.29986D+01
68 9.07075D-02 7.07385D-02 9.81908D-02 2.28095D-02 5.29660D-02 9.77576D-03 7.06711D+00 3.93266D+01
69 3.58012D-01 1.58488D-01 4.05533D-01 2.80572D-01 2.86083D-01 2.04833D-01 -2.24488D+00 7.03957D+01 3.43214D+02
70 2.95688D-01 1.29254D-01 2.59365D-01 6.24207D-01 5.40538D-01 5.06362D-01 1.00554D+00 1.26445D+00 -4.74238D-01 2.73072D+02
71 7.10197D-02 1.82010D-02 3.78273D-02 2.36199D-01 2.70430D-01 9.94411D-02 1.48577D+00 -4.01389D+00 9.18202D-01 3.28784D+01
72 -1.64641D-01 -8.26481D-02 -1.39991D-01 -4.09594D-01 -3.58796D-01 -3.07136D-01 2.03544D-01 1.15099D+00 4.34347D-01 -1.28946D+02
73 1.03617D-01 1.00141D-01 1.71268D-01 2.95648D-01 2.50481D-01 2.37308D-01 2.90649D-01 1.48411D-01 1.28837D+00 2.00000D+00
74 7.54935D-02 6.86188D-02 1.01774D-01 6.71983D-02 6.60003D-02 5.29343D-02 -3.47226D-01 8.22198D-01 2.24814D-01 1.51735D+00
75 7.59362D-03 5.50224D-02 7.48633D-02 5.75694D-02 2.75978D-02 6.63216D-02 -1.08686D+00 -4.04255D-01 2.06947D-01 1.18007D+00
76 7.86673D-02 5.00217D-02 1.05664D-01 2.08062D-02 8.92110D-02 1.02278D-01 -3.85184D-02 3.08943D-01 1.61962D+00 -1.12369D+00
77 2.65175D-02 2.62447D-02 4.61412D-02 5.65377D-02 7.50456D-02 7.31183D-02 -6.95296D-03 3.31832D-01 7.84681D-01 -4.93643D-01
78 1.40228D-01 3.38659D-02 1.00876D-01 2.53079D-01 2.62548D-01 2.04685D-01 2.46420D-01 3.66542D-01 1.54077D+00 -7.10981D-01
79 1.21423D+00 1.65964D-01 9.65560D-01 9.43909D-01 1.86552D+00 1.16644D+00 2.97236D-01 8.20348D-02 1.28391D-01 7.41817D-01
80 5.23710D-01 1.06651D-01 2.99520D-01 5.31108D-01 2.42256D-01 6.50481D-01 6.96953D-02 5.13748D-02 1.43152D-01 1.74300D-01
81 1.12772D+00 2.98582D-01 9.33886D-01 1.63804D+00 1.61968D+00 7.90002D-01 1.72205D-01 1.56727D-01 5.58957D-01 4.72089D-01
82 -3.97650D-01 -2.44606D-02 -3.61929D-01 -6.06687D-01 1.26825D-02 -2.98397D-01 -9.59520D-02 -7.59222D-02 -2.86153D-01 -1.75091D-01
83 2.88991D-01 -5.06433D-03 1.98672D-01 1.33341D-01 2.41405D-01 -9.13924D-02 6.17558D-02 7.89312D-02 3.12729D-01 1.54828D-01
84 -2.49634D-01 -1.17987D-02 -1.11196D-01 -4.24318D-01 -2.97676D-01 -2.14881D-01 5.42557D-02 1.45741D-02 5.31488D-02 5.64633D-02
71 72 73 74 75 76 77 78 79 80
----- ----- ----- ----- -----
71 3.01205D+01
72 -8.36817D+00 1.30776D+02
73 8.96848D-01 -1.39636D+00 2.54442D+02
74 -2.48477D+00 3.87260D-01 8.17611D+01 4.81769D+01
75 1.03892D+00 5.29609D-01 1.10854D+02 4.91455D+01 1.19764D+02
76 -9.50695D-02 8.74821D-01 -1.69806D+00 -9.16119D-01 -1.15587D+00 4.35620D+02
77 -2.01519D-02 4.14912D-01 -2.14912D-01 8.49088D-01 -4.84222D-01 1.35827D+02 5.07740D+01
78 -2.88947D-02 6.88605D-01 2.01305D+00 2.36598D-01 8.14053D-02 1.13884D+02 4.80521D+01 9.05124D+01
79 8.81934D-02 -4.07418D-01 5.04732D-01 1.40161D-01 1.26121D-01 6.60726D-01 1.24993D-01 -2.76508D-01 3.00640D+02
80 4.12158D-02 -8.32540D-02 1.40658D-01 2.98339D-02 4.38444D-02 1.18215D-01 8.17811D-02 4.53484D-02 6.45990D+01 4.30295D+01
81 5.81447D-02 -2.38863D-01 6.12074D-01 2.21367D-01 3.44993D-01 3.16488D-01 1.95988D-01 6.08518D-01 1.36011D+02 4.54187D+01
82 -1.93866D-02 7.97106D-02 -2.08775D-01 -7.37940D-02 -1.30165D-01 -1.35705D-01 -6.60707D-02 -1.83570D-01 -1.13922D+00 -3.50549D-01
83 1.93184D-02 -8.79280D-02 1.89427D-01 6.30951D-02 1.20451D-01 1.21606D-01 7.48325D-02 1.36627D-01 1.03563D+00 6.20892D-01
84 1.54418D-03 -2.93046D-02 4.18482D-02 3.96274D-03 2.48136D-02 9.85091D-02 2.54749D-02 4.10659D-03 -3.56398D-01 -1.62080D-01
81 82 83 84
----- ----- ----- ----- -----
81 1.53837D+02
82 -6.45415D-01 2.94315D+01
83 6.31921D-01 -5.84172D+01 1.32173D+02
84 -3.14687D-01 -7.39441D+01 1.83950D+02 3.85696D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -97.93 -49.72 -39.46 -8.93 33.91 48.96
1 0.01570 0.02190 0.02340 0.02016 0.01025 0.01881
2 -0.03847 -0.00992 -0.00971 -0.00323 -0.09418 0.04217
3 -0.03078 -0.02238 0.03198 0.00224 0.05520 -0.01873
4 -0.01196 0.03023 0.01336 0.00669 0.00854 0.01019
5 -0.03981 -0.02650 -0.02627 0.00999 -0.05782 0.03105
6 -0.03732 -0.01371 0.03685 -0.00586 0.04051 -0.01617
7 -0.01511 0.03996 0.01668 0.00593 0.00441 0.01604
8 -0.04945 -0.05837 -0.05459 0.00092 -0.03284 -0.00150
9 -0.05856 0.00200 0.03378 -0.01035 0.03635 -0.01307
10 -0.03117 0.04117 0.00246 -0.00655 0.00156 0.00329
11 -0.05629 -0.08126 -0.06836 0.00767 -0.00410 -0.02284
12 -0.06031 0.01587 0.03538 -0.01814 0.01787 -0.00489
13 -0.03446 0.06419 0.01529 0.00076 0.00313 0.03339
14 -0.05965 -0.10569 -0.08592 0.00275 0.00828 -0.05443
15 -0.06762 0.02250 0.03462 -0.01313 0.03231 0.00384
16 -0.04321 0.04320 -0.00643 -0.01237 -0.00050 -0.00108
17 -0.04087 -0.05323 -0.04125 0.03533 0.02299 0.02827
18 -0.04729 0.00164 0.03735 -0.01971 0.00966 -0.01722
19 -0.03757 0.03514 -0.00621 -0.01162 0.00298 -0.00399
20 -0.03036 -0.02149 -0.01857 0.04706 0.00089 0.05076
21 -0.03224 -0.01557 0.04164 -0.01592 0.01504 -0.01938
22 -0.02779 0.02881 0.00225 -0.00383 0.00987 0.00036
23 -0.03051 -0.01170 -0.01235 0.03273 -0.04588 0.05001
24 -0.02687 -0.02111 0.04091 -0.00943 0.02951 -0.01780
25 -0.02756 0.02566 -0.00413 -0.00543 0.01503 -0.00374
26 -0.02966 -0.00955 0.02462 0.03662 -0.07195 0.06085
27 -0.01462 -0.02774 0.03908 -0.00842 0.03017 -0.01962
28 -0.03358 0.02843 -0.00941 -0.01103 0.01331 0.00408
29 -0.01915 0.00030 0.02834 0.05472 -0.05639 0.02658
30 -0.01279 -0.03648 0.04411 -0.01139 0.02378 -0.01198
31 -0.02972 0.02943 -0.01548 -0.01124 0.01931 0.01096
32 -0.02283 -0.00729 0.06010 0.05482 -0.08889 -0.00006
33 -0.00778 -0.03762 0.03982 -0.01102 0.02766 -0.00562
34 -0.03188 0.03159 -0.02005 -0.01495 0.01737 0.02427
35 -0.02276 -0.00511 0.06683 0.06834 -0.07548 -0.05751
36 -0.00562 -0.04187 0.04303 -0.01455 0.02230 0.00841
37 -0.03845 0.03330 -0.01824 -0.02005 0.00994 0.03028
38 -0.01928 0.00914 0.04046 0.08334 -0.02909 -0.08853
39 -0.00390 -0.04422 0.04771 -0.01831 0.01195 0.01652
40 -0.04172 0.03179 -0.01167 -0.02087 0.00376 0.02086
41 -0.01571 0.02255 0.00892 0.08530 0.00468 -0.05357
42 -0.00884 -0.04615 0.05484 -0.02106 0.00789 0.00894
43 -0.04183 0.03038 -0.00953 -0.01739 0.00543 0.00544
44 -0.01618 0.01426 0.00731 0.07072 -0.00748 0.01226
45 -0.01384 -0.03855 0.05028 -0.01601 0.01373 -0.00803
46 -0.04376 0.03631 -0.01345 -0.01791 -0.00143 -0.00541
47 -0.02439 0.00022 0.00358 0.06891 0.02963 0.05902
48 -0.02165 -0.02783 0.04430 -0.01685 0.00858 -0.01922
49 -0.05173 0.04402 -0.02332 -0.02400 -0.01062 -0.01428
50 -0.03425 -0.00146 0.02455 0.08280 0.08373 0.09512
51 -0.01999 -0.02568 0.03925 -0.02006 -0.00250 -0.02739
52 -0.04364 0.02850 -0.00541 -0.02530 -0.00367 0.02846
53 -0.01237 0.04861 -0.03090 0.10235 0.04907 -0.09118
54 -0.00808 -0.05124 0.06243 -0.02413 -0.00179 0.01659
55 -0.06433 0.05362 -0.01511 -0.02178 -0.00828 -0.00548
56 -0.03367 -0.05335 -0.04263 0.04851 0.07276 0.03958
57 -0.04500 0.00321 0.03629 -0.02266 -0.00114 -0.01931
58 -0.04141 0.00282 -0.02649 -0.02761 -0.00488 -0.06013
59 -0.05980 -0.09711 -0.08363 -0.00763 -0.01509 -0.05586
60 -0.06584 0.03496 0.03634 -0.03114 -0.01108 0.00757
61 0.02685 0.01530 0.02585 0.02374 0.01163 0.01871
62 -0.06440 -0.02691 -0.01257 -0.02371 -0.10024 0.01937
63 -0.04608 -0.00804 0.02818 -0.00150 0.05347 -0.01531
64 -0.00829 0.04371 0.02835 0.01486 0.00350 0.02757
65 -0.04824 -0.06218 -0.06522 -0.01321 -0.04089 -0.01314
66 -0.07117 0.00157 0.02947 -0.00705 0.04672 -0.01585
67 -0.02331 0.02842 -0.01719 -0.00835 0.02531 0.00742
68 -0.02800 -0.01756 0.07793 0.04229 -0.12330 0.01724
69 -0.00667 -0.03539 0.03607 -0.00837 0.03529 -0.00935
70 -0.02919 0.03154 -0.02366 -0.01462 0.02212 0.03133
71 -0.02657 -0.01298 0.09070 0.06735 -0.10036 -0.08273
72 -0.00062 -0.04421 0.04162 -0.01397 0.02525 0.01545
73 -0.04067 0.03344 -0.01900 -0.02360 0.00911 0.04238
74 -0.01948 0.01515 0.03968 0.09443 -0.01946 -0.13938
75 -0.00060 -0.04766 0.04967 -0.01927 0.00731 0.02808
76 -0.04377 0.02939 -0.00754 -0.02703 -0.00292 0.04051
77 -0.01202 0.04721 -0.02531 0.10920 0.04941 -0.13954
78 -0.00929 -0.05272 0.06413 -0.02617 -0.00481 0.02880
79 -0.07044 0.05463 -0.02178 -0.02676 -0.01161 -0.01087
80 -0.03542 -0.03318 -0.01510 0.06440 0.09116 0.07230
81 -0.03645 -0.00744 0.03637 -0.02189 -0.00405 -0.02475
82 -0.02535 -0.00359 -0.03628 -0.02980 -0.00914 -0.07353
83 -0.05112 -0.10989 -0.08824 -0.00072 0.00017 -0.06891
84 -0.06707 0.04032 0.03665 -0.03528 -0.01999 0.01147
7 8 9 10 11 12
Frequency 59.06 70.02 105.75 113.12 164.67 178.26
1 -0.07667 0.05259 -0.02072 0.03290 0.03016 0.09069
2 0.06919 0.08778 0.04366 -0.02645 -0.11704 0.01937
3 -0.00578 -0.05308 -0.03875 0.03247 0.03524 0.03543
4 -0.05481 0.03407 -0.00036 0.01546 0.00273 0.01360
5 0.04070 0.04387 0.00189 0.01338 0.01290 0.02417
6 0.00891 -0.03943 -0.01792 0.01342 -0.02142 0.01535
7 -0.04496 0.02710 -0.00797 0.01909 -0.01606 -0.00407
8 0.02540 0.03178 0.03499 -0.00051 0.08546 0.04309
9 0.02278 -0.05968 -0.02886 0.01408 -0.04891 -0.04054
10 -0.03308 0.01775 -0.00033 0.00089 -0.00967 -0.01514
11 -0.01825 -0.00888 -0.00778 0.00388 0.03226 0.01386
12 0.04965 -0.03816 -0.00004 0.00436 -0.01196 -0.02607
13 -0.01260 0.01072 0.02960 0.03908 0.01681 -0.01625
14 -0.04480 -0.02576 -0.04302 -0.02470 -0.01789 -0.00359
15 0.05202 -0.06408 0.00807 0.02613 -0.02518 -0.04358
16 -0.02031 0.00582 0.00572 -0.00200 0.00180 -0.02594
17 -0.01710 -0.02678 0.02343 0.06307 0.00506 0.00317
18 0.03047 -0.01556 -0.01862 -0.01189 -0.02216 0.00310
19 -0.02567 0.01148 0.01272 -0.00234 -0.00369 -0.00948
20 -0.00346 -0.01287 -0.03193 0.06149 0.03200 0.01476
21 0.01398 0.00063 -0.00596 -0.00790 -0.03467 0.03855
22 -0.04221 0.02844 0.02302 0.00164 0.00489 -0.00458
23 0.02157 0.01316 -0.06321 0.05564 0.02881 0.01438
24 0.00455 -0.00478 0.00387 -0.00343 -0.03275 0.04582
25 -0.03880 0.04705 0.03149 0.00391 0.02525 -0.00912
26 -0.00462 -0.01972 -0.08822 0.04082 -0.02343 -0.02534
27 0.00451 0.02255 0.01141 0.00016 -0.01501 0.04741
28 -0.03142 0.03867 0.02027 0.00870 0.01789 -0.00533
29 -0.01843 -0.02193 -0.04376 0.01670 -0.00834 -0.01848
30 0.00070 0.03656 0.00356 0.00621 -0.00995 0.02589
31 -0.02645 0.05453 0.00909 0.01457 0.02791 -0.03071
32 -0.06005 -0.04744 0.01386 -0.00336 0.00010 -0.02672
33 0.00202 0.05706 -0.00569 0.01347 0.00674 -0.01903
34 -0.02149 0.04187 -0.00819 0.01767 0.01278 -0.01397
35 -0.06070 -0.03552 0.07778 -0.02709 0.02266 -0.00411
36 -0.00660 0.07032 -0.01605 0.02218 0.02027 -0.06826
37 -0.02169 0.01219 -0.00846 0.01051 -0.00442 0.01756
38 -0.01662 0.00570 0.06316 -0.01611 0.02192 0.00980
39 -0.01625 0.06114 -0.01245 0.01967 0.02083 -0.07039
40 -0.02519 -0.00196 0.00718 0.00365 -0.00971 0.04214
41 0.01859 0.02724 -0.00648 0.00573 0.00145 0.00257
42 -0.01631 0.04195 -0.00030 0.01117 0.00781 -0.02659
43 -0.02736 0.01122 0.01645 0.00662 0.00019 0.01235
44 0.00877 0.00391 -0.04052 0.00186 0.00481 -0.00173
45 -0.00527 0.03143 0.00309 0.00897 -0.01305 0.02432
46 -0.02137 -0.00006 0.01386 0.01344 -0.00630 0.00700
47 0.00760 0.00075 -0.03069 -0.03027 0.01640 0.00822
48 0.00428 0.01288 -0.00330 0.01280 -0.02720 0.04251
49 -0.01169 -0.01914 0.00540 0.03561 -0.01062 0.01000
50 0.00859 0.00990 -0.00300 -0.15625 0.01194 0.01021
51 0.00551 0.00935 -0.00993 0.03848 -0.02629 0.03927
52 -0.02698 -0.03002 0.01205 -0.01015 -0.02567 0.10456
53 0.06801 0.07204 -0.04350 0.04569 -0.02722 -0.00084
54 -0.02623 0.03181 0.00739 0.00260 0.01401 -0.02616
55 -0.00242 -0.01482 -0.00619 -0.00395 0.02368 -0.06342
56 -0.02530 -0.03542 0.11372 0.06662 -0.08416 -0.05135
57 0.03640 -0.01699 -0.03701 -0.01245 -0.00150 0.01486
58 -0.06978 0.01928 -0.06912 -0.08065 -0.05922 -0.04153
59 -0.02458 0.00305 -0.03352 -0.05060 0.03252 0.00461
60 0.09795 -0.00960 0.05085 -0.00728 0.09929 -0.01811
61 -0.08592 0.05770 -0.02771 0.03736 0.04270 0.11945
62 0.06701 0.09028 0.07034 -0.06013 -0.16192 -0.02123
63 0.01207 -0.06270 -0.02972 0.02897 0.01888 -0.01156
64 -0.05319 0.02288 -0.02907 0.04025 -0.01187 -0.00398
65 0.04847 0.06994 0.08825 -0.04464 0.07147 0.06858
66 0.00785 -0.09869 -0.06216 0.03555 -0.03773 -0.07277
67 -0.02722 0.07358 0.01057 0.01765 0.04719 -0.07384
68 -0.08713 -0.07103 0.02078 -0.00379 -0.00291 -0.04447
69 0.00794 0.06245 -0.00722 0.01356 0.00748 -0.01523
70 -0.01813 0.05430 -0.02095 0.02450 0.01698 -0.03205
71 -0.09189 -0.05259 0.13597 -0.04839 0.03721 0.00049
72 -0.00738 0.08760 -0.02607 0.03034 0.03063 -0.09852
73 -0.01964 0.00152 -0.01866 0.00896 -0.01311 0.03008
74 -0.00990 0.02130 0.10000 -0.01758 0.02813 0.02203
75 -0.02426 0.07009 -0.01829 0.02261 0.03129 -0.09823
76 -0.02478 -0.03590 0.00254 -0.01460 -0.03020 0.11547
77 0.06771 0.08318 -0.01000 0.06096 -0.02611 0.00009
78 -0.03351 0.04030 0.00360 0.00097 0.02971 -0.06795
79 0.00128 -0.02363 -0.00417 0.00624 0.02609 -0.08596
80 -0.01266 -0.02227 0.09705 -0.01745 -0.06608 -0.04527
81 0.02441 -0.00614 -0.03197 0.00609 -0.01141 0.04243
82 -0.07715 0.00831 -0.10784 -0.09723 -0.04661 -0.06651
83 -0.05849 -0.02259 -0.08766 -0.04894 -0.04107 -0.01550
84 0.11407 0.00134 0.07062 -0.01185 0.13994 -0.01309
13 14 15 16 17 18
Frequency 201.59 224.60 259.72 265.94 269.67 280.05
1 -0.04657 -0.07355 -0.01284 -0.08010 -0.05795 -0.04567
2 0.02603 -0.01254 -0.03079 -0.04098 0.00114 -0.03729
3 0.00281 -0.01044 -0.01232 -0.02654 -0.01267 -0.01918
4 -0.01587 -0.00627 0.00713 -0.01458 -0.01343 -0.02156
5 0.03031 -0.02421 -0.03108 -0.01995 0.01568 0.02305
6 0.00582 0.01128 -0.00219 -0.01583 -0.01311 -0.03913
7 0.00694 -0.01604 -0.00647 -0.01554 -0.00303 -0.00786
8 -0.03249 0.02352 0.00898 -0.00100 -0.00475 -0.01656
9 0.04968 0.00897 -0.01338 -0.01553 0.00238 -0.01107
10 -0.00533 -0.01850 0.00496 -0.02130 0.00123 0.00096
11 0.00726 0.04364 0.00801 0.00458 -0.02277 -0.02560
12 0.01468 -0.01074 -0.01005 -0.01936 0.00434 -0.00524
13 -0.00260 -0.00804 -0.00660 0.00284 -0.01629 -0.01292
14 0.02963 0.05001 0.01329 -0.01363 -0.00703 -0.02154
15 0.03760 0.01009 -0.01682 -0.00757 -0.00177 -0.01709
16 -0.00314 -0.00590 0.00355 -0.00892 0.00015 -0.00521
17 0.03083 0.03652 -0.01146 0.00699 -0.03031 -0.03460
18 0.00529 -0.01339 -0.00195 -0.02698 -0.00135 0.00066
19 -0.00834 0.00932 0.00695 0.00093 -0.00641 -0.01062
20 0.06257 -0.01329 -0.03792 -0.01670 0.01844 -0.00373
21 -0.01659 0.00073 0.00872 -0.01267 -0.01527 -0.01118
22 -0.01921 0.02273 0.01284 0.00376 -0.01218 -0.03176
23 0.07954 -0.06833 -0.05635 -0.03510 0.03511 0.07060
24 -0.02513 0.01478 0.01095 -0.01117 -0.02194 -0.04519
25 0.01587 0.01531 -0.01525 0.00362 0.03720 -0.00950
26 -0.03689 -0.00083 0.06943 0.04510 -0.11311 0.06466
27 -0.00164 0.00116 -0.01176 0.00337 0.04211 -0.01044
28 0.02258 0.01696 -0.01116 0.00963 -0.00683 0.01492
29 -0.05316 0.00765 0.04823 0.02664 0.04695 -0.04149
30 0.00477 0.00478 -0.00200 0.02014 0.01262 0.02809
31 0.03678 0.00650 0.01506 0.02253 -0.01303 0.00647
32 -0.08574 0.07301 -0.06836 -0.02273 0.05234 -0.00843
33 0.02097 -0.00363 0.01997 0.02708 0.00360 0.01545
34 0.00505 0.02174 0.01229 0.02873 0.00709 0.00579
35 0.02837 0.01450 -0.04354 -0.01135 -0.00820 0.02753
36 0.00530 0.01162 0.00866 0.00998 0.00416 -0.00588
37 -0.01979 0.03813 -0.01162 0.02676 0.02674 0.01845
38 0.09972 -0.05883 0.07183 0.04080 -0.04476 0.01125
39 -0.01148 0.02508 -0.01657 -0.00090 0.01403 -0.00319
40 -0.00388 0.02674 -0.00536 0.03538 0.01104 0.03679
41 0.01286 -0.02230 0.05514 0.03254 0.04368 -0.03598
42 -0.00128 0.01487 -0.00710 0.01547 0.00763 0.02236
43 0.00838 0.02729 -0.01218 0.01740 -0.01941 0.03268
44 -0.01136 -0.03154 0.06889 0.02931 0.12588 -0.09170
45 -0.00639 0.01415 -0.00603 0.02443 -0.00262 0.04490
46 0.00125 0.01236 -0.00254 0.00247 -0.01336 -0.00343
47 0.01854 -0.01243 0.00123 -0.00252 0.04352 -0.02667
48 -0.01404 0.00382 0.00416 0.00381 -0.00669 0.00658
49 0.01200 0.00735 -0.00223 -0.01695 -0.01312 -0.03500
50 0.00627 0.02793 -0.02018 -0.00952 -0.04413 0.01380
51 -0.01062 -0.00505 0.00764 0.00233 0.00895 -0.00439
52 0.00306 0.01441 0.03068 0.08806 0.05250 0.06403
53 -0.06143 0.05759 -0.04050 0.00851 -0.00283 0.04307
54 0.01459 -0.00192 0.01432 0.02408 0.02015 0.00790
55 0.03022 0.01842 -0.00431 -0.02284 -0.01508 -0.04036
56 -0.05441 -0.07381 0.01392 -0.01271 0.00870 0.02891
57 0.02525 0.00616 -0.01647 -0.02137 -0.01044 -0.01884
58 -0.02392 -0.07198 0.03074 -0.05679 0.03494 0.06072
59 -0.02894 -0.00141 0.02621 -0.01752 0.00124 0.00641
60 -0.09458 -0.07674 0.00940 0.01068 -0.00485 0.02301
61 -0.06913 -0.08571 0.00339 -0.08542 -0.10835 -0.08774
62 -0.05428 0.13027 0.18326 0.15237 -0.26776 -0.31732
63 0.05535 -0.00906 -0.07325 -0.04384 0.11822 0.09744
64 0.01624 -0.01815 -0.00887 0.01103 -0.03001 -0.01555
65 -0.05658 0.01673 0.00373 -0.06416 0.06553 -0.00589
66 0.06345 0.01722 -0.00318 0.02250 -0.04527 -0.01421
67 0.06036 -0.00554 0.03336 0.02351 -0.02189 -0.01544
68 -0.14173 0.14019 -0.16990 -0.06392 0.04545 0.03428
69 0.03327 -0.01876 0.04238 0.03626 0.00513 0.00587
70 0.00185 0.01714 0.02934 0.03150 0.01011 -0.01212
71 0.05449 0.03413 -0.12239 -0.04475 -0.03900 0.08055
72 0.00532 0.00693 0.02165 0.00600 0.00227 -0.02771
73 -0.03918 0.04338 -0.01172 0.03022 0.05189 0.01040
74 0.16525 -0.08453 0.08069 0.05104 -0.12682 0.06627
75 -0.02006 0.03312 -0.02160 -0.01014 0.02426 -0.02167
76 -0.00329 0.00708 0.06038 0.10996 0.09480 0.03914
77 -0.04524 0.09317 -0.14746 -0.04098 -0.14447 0.17712
78 0.01884 -0.01679 0.02962 0.00171 0.02956 -0.05687
79 0.03649 0.01602 -0.00585 -0.02682 -0.01577 -0.05231
80 -0.05009 -0.05819 0.00166 -0.02145 -0.01983 0.05565
81 0.00981 0.00165 -0.00609 -0.00829 0.00278 -0.00794
82 -0.09878 -0.38264 -0.49274 0.52219 -0.09793 -0.19130
83 0.01626 -0.11337 -0.27675 0.28374 -0.06796 -0.15485
84 -0.13369 -0.08448 0.05452 -0.02128 0.00245 0.05250
19 20 21 22 23 24
Frequency 307.81 330.47 361.46 385.79 394.89 403.54
1 -0.00597 -0.02858 -0.00206 0.03635 0.06451 0.01597
2 0.04724 -0.01602 -0.06232 0.01351 0.03098 0.02986
3 -0.00090 0.03948 0.01479 0.01526 0.02605 -0.01812
4 0.00894 -0.00867 -0.04580 -0.00556 -0.02709 -0.02057
5 -0.01086 0.01810 0.06013 0.01149 -0.00359 -0.05185
6 0.01239 0.02731 -0.04014 0.00447 0.01410 0.00741
7 0.00020 -0.00650 -0.04135 -0.00027 -0.02990 -0.03095
8 0.02832 -0.01609 0.07118 -0.03077 -0.05460 -0.06232
9 -0.00535 0.02309 -0.06413 0.03611 0.04172 -0.00548
10 -0.01120 -0.03009 -0.00610 -0.02260 -0.05356 -0.01289
11 0.01449 -0.01861 -0.01401 0.00281 -0.01436 -0.01243
12 -0.00072 0.00805 0.00533 0.01103 0.01494 -0.02515
13 -0.01912 -0.05483 -0.01934 -0.04337 -0.10461 -0.00780
14 0.01288 -0.00701 -0.03141 0.02934 0.04749 0.00950
15 -0.01000 -0.00989 -0.02451 0.00498 -0.00099 -0.00065
16 -0.00736 -0.03692 0.00697 -0.01343 -0.03187 -0.01270
17 -0.01067 -0.04315 -0.06259 -0.02444 -0.06695 0.02882
18 0.01347 0.02054 0.03970 0.00577 0.00743 -0.03880
19 0.00730 -0.01836 0.00326 -0.00733 -0.02521 -0.01306
20 -0.05453 -0.00634 -0.07034 -0.04626 -0.06830 0.05689
21 0.02833 0.02573 0.03133 -0.00350 -0.01112 -0.01806
22 0.02833 -0.00258 -0.04056 -0.00878 -0.02897 -0.03244
23 -0.06528 0.04175 0.04959 0.02504 0.01230 -0.02300
24 0.03493 0.00973 -0.01292 -0.01527 -0.01285 0.00351
25 -0.00473 0.02350 -0.02292 0.00748 -0.00417 -0.03602
26 0.04967 -0.01024 0.00293 0.00185 -0.00736 -0.01309
27 -0.01532 -0.00469 0.00938 -0.00632 -0.00215 -0.00812
28 0.01213 0.04810 -0.01340 0.01291 0.00817 -0.01916
29 0.02710 -0.00008 0.00434 -0.01180 0.01295 -0.01960
30 -0.02585 -0.03418 -0.00546 0.00077 -0.01437 -0.01535
31 0.03357 0.07397 -0.01066 0.01539 0.02724 -0.01613
32 -0.00835 0.02038 0.00608 0.01223 0.00856 -0.00732
33 -0.00405 -0.01294 0.00221 0.00147 0.00505 0.00374
34 0.03060 0.07012 -0.01380 0.01737 0.02479 -0.03599
35 -0.01445 0.02620 -0.00489 0.00990 0.00497 0.00950
36 0.01177 0.00762 0.01772 0.00268 0.02385 0.03494
37 0.00574 0.04357 -0.00644 0.00722 0.01166 -0.02115
38 0.02502 0.00160 0.00039 -0.00075 0.00501 -0.00026
39 0.00361 0.01070 0.01939 0.00082 0.01999 0.03742
40 -0.00511 0.01444 -0.00467 0.00433 0.00156 -0.00778
41 0.01278 -0.00833 0.01113 -0.01314 0.01927 -0.00488
42 -0.01653 -0.03399 0.01747 -0.00325 0.01087 0.04602
43 0.00548 0.02009 0.00444 0.00313 -0.00034 0.01381
44 0.00682 0.00498 0.00787 -0.03028 0.02690 -0.01085
45 -0.02577 -0.04390 -0.00741 0.00467 -0.01832 -0.01469
46 0.01730 0.00883 0.03363 -0.01875 -0.02047 0.03557
47 -0.01927 0.00378 -0.01994 -0.03936 -0.02321 0.02395
48 0.00352 -0.00899 0.00093 -0.01138 -0.04922 -0.02973
49 0.03663 0.02878 0.09837 -0.05205 -0.00701 0.15372
50 0.01120 -0.00537 0.02979 -0.00141 -0.01010 0.01491
51 -0.00317 -0.01351 -0.00322 -0.02010 -0.05308 -0.02385
52 -0.03332 -0.04505 -0.00234 0.00709 0.06500 0.03102
53 -0.01779 -0.01999 0.01168 0.06833 -0.02039 0.03830
54 -0.01208 -0.03799 0.02039 -0.02044 0.02389 0.04778
55 -0.03651 -0.14425 0.03604 0.02836 0.04892 -0.03729
56 -0.00162 0.00321 0.04539 0.01126 0.02404 -0.02313
57 0.01866 0.00814 0.04008 -0.00054 0.00066 -0.02785
58 -0.03969 0.01407 0.00236 -0.03561 -0.05948 0.00961
59 0.00116 0.01135 -0.05760 0.03519 0.06807 0.03464
60 -0.02120 0.01196 -0.06364 -0.00283 -0.00936 0.03643
61 -0.10128 0.00386 0.04508 0.05477 0.10510 0.01885
62 -0.66960 0.28034 0.09084 -0.01109 -0.01972 -0.04175
63 0.27552 -0.06167 -0.09388 -0.01531 -0.04047 -0.01170
64 -0.03880 0.01373 -0.07729 0.01549 -0.02762 -0.02289
65 0.11580 -0.02206 0.15725 -0.06011 -0.04077 -0.09568
66 -0.06106 0.00158 -0.11337 0.04896 0.02269 0.02380
67 0.05746 0.10136 0.00400 0.00944 0.05502 0.01861
68 -0.03451 0.03752 0.01278 0.04690 -0.00242 0.01397
69 0.00162 -0.01723 0.00065 -0.00618 0.00721 -0.00104
70 0.04520 0.07521 -0.01087 0.00966 0.03708 -0.03587
71 -0.04948 0.04441 -0.01048 0.04995 -0.01890 0.03777
72 0.02904 0.01855 0.02101 -0.00262 0.03846 0.03976
73 -0.00394 0.02455 -0.00169 -0.02390 0.02463 -0.01912
74 0.02941 -0.00158 -0.00078 0.10346 -0.06531 0.03404
75 0.01750 0.04612 0.01251 -0.01080 0.04478 0.01364
76 -0.02770 -0.05786 0.02866 0.21817 -0.03093 0.09557
77 -0.06745 -0.02357 -0.09654 -0.73499 0.40129 -0.14629
78 0.02508 0.01167 0.03518 0.13929 -0.11446 0.03043
79 -0.05040 -0.18678 0.04456 0.04798 0.08189 -0.06511
80 0.00329 0.00442 0.04956 0.02195 0.02079 -0.02529
81 0.03296 0.06835 0.01159 -0.03467 -0.05621 0.01040
82 0.05922 -0.01986 0.02148 -0.03854 -0.05640 -0.01243
83 0.07199 -0.01801 0.04214 0.02752 0.05510 -0.04928
84 -0.03660 0.01950 -0.11078 0.00027 -0.00235 0.07511
25 26 27 28 29 30
Frequency 434.82 462.43 472.53 486.07 505.96 512.63
1 0.02773 0.02016 0.01391 0.03622 0.00293 -0.01336
2 0.02554 -0.03755 -0.00206 0.01008 0.00061 -0.00670
3 0.02130 -0.11833 -0.03927 0.00421 -0.00936 -0.01712
4 -0.03649 0.03431 -0.04104 -0.05795 -0.01447 0.02417
5 -0.03808 -0.02909 -0.03960 0.03885 0.00767 -0.04028
6 0.02499 -0.08274 -0.02391 -0.02708 -0.01098 0.00845
7 -0.06553 0.05943 -0.05891 -0.04000 -0.02994 0.01581
8 0.04739 -0.01064 -0.04883 -0.01103 -0.01319 -0.01395
9 -0.03739 0.00041 -0.03488 0.01172 -0.02903 -0.00800
10 -0.02776 0.01731 -0.02355 0.00650 -0.04761 -0.00151
11 -0.00322 0.02399 -0.02183 0.06729 0.01134 -0.04975
12 0.02763 0.01156 -0.02182 0.00146 -0.03010 0.00277
13 -0.00803 -0.00810 -0.03458 0.08759 -0.02694 -0.04794
14 -0.03265 -0.00894 0.00590 0.02518 -0.02005 -0.01847
15 0.03322 -0.05424 -0.01340 0.07391 -0.03049 -0.03311
16 -0.02516 -0.03454 -0.01138 0.02073 -0.03033 -0.02098
17 0.04158 0.04838 -0.00083 0.10042 0.02331 -0.02523
18 0.02987 0.08782 -0.00898 -0.01268 -0.01771 0.01101
19 -0.05374 -0.04508 -0.00885 0.03024 -0.01886 -0.03285
20 0.07489 -0.00602 0.02270 -0.06085 0.00085 0.07448
21 -0.02911 0.01333 0.00389 0.00672 0.02353 -0.01572
22 -0.01497 -0.01498 -0.05796 -0.04254 -0.00422 0.00030
23 -0.07447 -0.00769 -0.00531 0.00939 -0.00324 0.01976
24 0.03145 -0.01441 0.00612 -0.02297 -0.00707 0.00276
25 -0.02249 0.00769 -0.03049 -0.01511 0.00697 0.01308
26 0.01155 -0.00350 0.01267 -0.04471 -0.02049 -0.02442
27 -0.00024 0.02151 0.05952 -0.00189 -0.04965 0.02293
28 0.01025 0.00880 -0.00971 -0.02521 -0.01213 -0.00512
29 -0.00896 -0.00469 -0.00530 0.02966 -0.00346 0.04726
30 -0.02118 0.00670 0.04644 -0.01860 -0.01812 0.00248
31 0.03824 0.00481 -0.00163 -0.01713 0.04357 -0.01806
32 -0.00151 -0.00432 -0.00550 0.05501 0.02195 0.09784
33 0.00432 -0.00049 0.04318 -0.00614 0.04880 -0.01335
34 0.03053 -0.00053 0.03237 0.01669 0.05306 0.03881
35 0.02331 0.01110 0.02016 -0.06140 0.02327 -0.11145
36 0.01781 -0.00158 -0.02271 0.02097 0.04749 0.02347
37 0.02087 -0.01074 0.11040 0.02401 -0.01521 -0.02392
38 0.00628 -0.01643 0.01127 0.04909 -0.00260 0.08581
39 0.01985 0.00031 -0.00928 0.00298 0.02380 -0.02308
40 0.01325 -0.01291 0.08376 0.01903 -0.05176 -0.01035
41 -0.01569 -0.00377 0.00448 0.04670 -0.02072 0.01216
42 0.00390 -0.00245 -0.02982 -0.00346 -0.05652 -0.01498
43 0.00710 -0.01491 0.04281 0.02951 -0.07019 0.01255
44 -0.00856 0.01324 0.02458 -0.01933 -0.00875 -0.09830
45 -0.01556 -0.00876 0.02198 0.00082 -0.00932 0.02372
46 -0.02827 -0.01775 0.02145 0.03521 -0.04259 -0.00626
47 0.02477 0.00077 0.03010 -0.06593 0.00411 -0.01877
48 -0.05754 -0.02050 0.02446 -0.00108 0.07893 0.00599
49 -0.05347 0.01082 0.00586 -0.03011 0.02970 0.01394
50 -0.04013 -0.00597 -0.00236 0.01842 0.02609 0.01187
51 -0.05104 -0.01839 0.03201 -0.02491 0.09757 0.00200
52 0.03435 0.01256 -0.08859 -0.00353 0.04791 0.00219
53 0.01740 0.00154 -0.02578 -0.01426 -0.01090 -0.01444
54 -0.00010 -0.00577 -0.03734 0.01258 -0.07841 -0.01607
55 0.01305 -0.02808 0.04966 -0.03608 0.04426 0.01639
56 0.00443 0.01828 0.00736 -0.02126 0.00567 0.00604
57 0.05479 0.13020 -0.00280 0.00266 -0.00514 0.01635
58 0.07596 -0.02492 -0.01176 0.03498 0.02458 -0.01054
59 -0.07234 0.02516 0.02852 -0.05389 -0.01929 0.03352
60 -0.00409 0.00698 0.00548 0.01841 0.01315 -0.00323
61 0.05732 -0.00024 0.02559 0.07029 0.00093 -0.02488
62 0.00464 -0.03388 -0.06183 -0.07258 -0.04263 0.04744
63 -0.02816 -0.08608 -0.05199 -0.04723 0.00015 -0.00284
64 -0.12702 0.07389 -0.06626 0.02489 0.03897 -0.05666
65 0.17523 -0.12576 -0.05837 -0.24944 -0.16872 0.19696
66 -0.10251 0.11676 -0.01067 0.20585 0.05838 -0.15583
67 0.06998 -0.00227 -0.03334 0.00587 0.07987 -0.02217
68 0.01039 0.00128 0.00040 0.04026 0.03055 0.07545
69 0.00114 -0.00156 0.04187 -0.00337 0.04663 -0.00826
70 0.02986 -0.00053 -0.01144 0.03746 0.06073 0.08642
71 0.04850 0.03354 0.03507 -0.18743 0.02783 -0.30801
72 0.02026 0.00153 -0.09651 0.02922 0.06040 0.06621
73 0.00572 -0.01179 0.11427 0.04177 -0.06234 -0.03813
74 0.03309 -0.02784 0.02064 0.00741 -0.01241 0.11170
75 0.03098 0.01095 -0.02501 -0.00096 0.11549 -0.01517
76 0.05595 0.01758 -0.13766 -0.02456 0.06835 0.00194
77 -0.03899 0.00695 -0.02232 0.03323 -0.00135 -0.01244
78 -0.01427 -0.02987 0.13648 0.03454 -0.16976 -0.01828
79 0.04290 -0.01157 0.07310 -0.05372 0.06109 0.02461
80 -0.01070 0.00501 -0.00301 -0.01671 -0.00893 0.04115
81 0.00997 0.10341 -0.03656 0.03622 -0.02140 -0.01758
82 0.03194 -0.02656 -0.00862 -0.00916 0.01203 0.01000
83 -0.01870 0.01327 -0.00783 -0.04656 -0.03658 0.01491
84 -0.04040 0.01285 0.02543 0.00580 0.02013 0.01044
31 32 33 34 35 36
Frequency 541.43 584.93 616.67 627.49 639.99 645.29
1 0.02837 0.00683 -0.00397 -0.00965 0.02273 0.03479
2 -0.00415 0.00046 -0.00443 0.00247 0.00895 -0.02798
3 -0.02668 -0.01782 0.02173 0.02301 -0.01447 -0.02221
4 -0.02904 -0.01703 -0.01117 0.00250 0.02948 -0.07543
5 -0.05450 -0.02553 0.08654 0.05348 -0.03084 0.10662
6 -0.00735 -0.00151 -0.02600 -0.00801 0.01795 -0.07042
7 -0.01788 -0.04022 0.01301 0.00685 0.01536 -0.03640
8 -0.01353 -0.02506 0.02220 0.02815 0.02807 -0.02252
9 0.02886 -0.02004 -0.01714 -0.03436 0.05054 0.07073
10 0.08352 -0.04739 0.01884 0.01205 -0.10517 -0.00333
11 -0.01616 0.00081 -0.04507 -0.04426 0.08483 -0.03116
12 0.05270 -0.01049 0.00214 -0.00807 0.01840 0.08329
13 0.07022 -0.05278 -0.00857 -0.01635 -0.09460 0.00164
14 0.06175 0.00351 -0.04447 -0.05103 0.03303 0.02741
15 0.10430 -0.01438 -0.04196 -0.05859 -0.00500 0.14051
16 0.06763 -0.02205 0.00228 -0.00085 -0.03382 0.01079
17 -0.00210 -0.00031 -0.04200 -0.04631 -0.05625 -0.00003
18 0.02327 0.00993 0.01875 0.02152 0.00286 -0.01454
19 0.05676 -0.00329 0.00181 -0.00012 -0.02360 -0.00410
20 0.01097 0.01371 0.03112 0.04452 -0.00427 0.02676
21 -0.00710 0.01782 -0.00337 -0.00143 -0.03927 -0.04121
22 -0.02360 0.00123 0.01912 0.01972 0.04820 0.02707
23 0.00960 0.00670 -0.06334 -0.05301 -0.00031 -0.09671
24 -0.04257 -0.01726 0.02251 0.02456 -0.05930 -0.01260
25 -0.02891 0.01924 -0.01196 -0.02450 0.05274 0.04358
26 -0.02122 -0.01593 -0.04390 0.01172 -0.00843 0.03005
27 -0.09423 -0.06102 -0.03320 -0.06049 -0.09232 0.02181
28 -0.04531 0.03900 -0.05320 0.00472 -0.02682 0.03877
29 -0.01903 0.00489 0.09318 -0.13466 -0.00050 -0.00252
30 -0.03207 -0.07068 -0.04321 0.00212 0.04401 0.04789
31 -0.01026 0.04292 -0.01669 -0.02840 -0.06108 0.01375
32 -0.00194 -0.01064 -0.00846 0.03106 0.00594 0.01170
33 0.03887 -0.12069 0.01552 0.00223 0.06388 -0.00588
34 -0.00841 0.01888 -0.01651 -0.01487 -0.02530 0.02977
35 0.01494 -0.01490 -0.00747 -0.02633 -0.01756 -0.01067
36 0.04002 -0.06112 0.02048 0.02270 -0.01169 -0.03330
37 0.02965 -0.01332 0.02781 0.02988 0.04737 -0.04063
38 0.00763 -0.00522 0.02687 0.02262 0.01439 -0.01039
39 0.03249 -0.02998 0.01233 0.01206 -0.01394 -0.03298
40 0.01449 0.01309 0.05433 -0.00005 0.04474 -0.02952
41 -0.00024 0.00882 -0.11850 0.11459 -0.00122 0.00362
42 -0.01126 0.05879 0.02738 -0.02054 0.00390 0.00009
43 -0.00234 0.02130 0.01412 0.02093 -0.00301 -0.01906
44 0.00821 0.00618 -0.00530 -0.01750 0.00259 -0.00579
45 -0.00972 -0.00149 -0.00921 -0.00952 0.02664 0.03103
46 0.02758 -0.00528 0.00304 0.00383 -0.02415 -0.02543
47 0.01822 0.01344 0.04433 0.03847 0.01143 0.02887
48 0.03790 0.06566 -0.00463 -0.00359 -0.00621 0.00410
49 -0.03732 -0.02579 -0.01195 -0.01450 0.03947 0.03368
50 -0.00229 0.00883 -0.01169 -0.01757 0.00232 -0.00104
51 0.04079 0.08286 0.00357 0.00353 -0.00227 0.01824
52 0.02034 -0.02042 -0.00221 0.00807 -0.01755 -0.01013
53 0.00118 0.02045 0.02298 -0.01796 -0.00124 -0.00495
54 -0.01569 0.10692 -0.00062 0.01399 0.00727 -0.00012
55 -0.04432 0.01425 -0.00252 0.00037 -0.01496 -0.01973
56 -0.00559 0.01075 0.01143 0.01493 0.00897 -0.01256
57 0.01129 0.02667 0.01571 0.02069 0.01181 -0.03290
58 -0.04115 0.00134 -0.01255 -0.01118 0.02212 0.00499
59 0.03070 0.00355 0.02796 0.02583 -0.04996 0.00738
60 -0.01817 0.00238 -0.01539 -0.01429 0.01094 -0.00841
61 0.06628 0.01655 0.00073 -0.01863 0.01762 0.10470
62 0.01250 -0.01645 -0.01998 -0.00770 0.01022 -0.06984
63 -0.09737 -0.03341 0.01402 0.03972 -0.00827 -0.14351
64 -0.19431 -0.03734 0.13735 0.13918 0.01715 -0.10214
65 0.31660 -0.03063 -0.25637 -0.25877 0.05119 0.08132
66 -0.11093 -0.02203 0.13727 0.11837 0.01396 0.04447
67 0.04148 0.04800 0.04683 -0.04033 -0.12231 -0.06383
68 0.00967 -0.01713 -0.13460 0.21944 -0.00807 0.02643
69 0.03539 -0.12150 0.04269 -0.04007 0.06715 -0.00800
70 -0.02439 0.05469 -0.03125 -0.02603 -0.06793 0.04372
71 0.01675 -0.00227 -0.01585 -0.04913 -0.04472 -0.00335
72 0.01204 -0.00479 -0.00656 -0.00149 -0.09047 -0.00816
73 0.02609 0.01599 -0.02815 0.09865 0.06224 -0.04626
74 0.00420 0.00900 0.29656 -0.20547 0.04297 -0.03013
75 0.04119 -0.08437 -0.06399 0.03778 -0.05864 -0.00891
76 0.02162 -0.02477 -0.01608 0.01051 -0.03865 -0.00441
77 0.00131 0.02374 0.05726 -0.05260 0.00986 -0.01324
78 -0.02471 0.12979 0.00851 0.04371 0.07024 -0.00866
79 -0.08667 0.02996 0.00407 0.01060 -0.01149 -0.04755
80 0.01640 0.00885 -0.00538 0.00302 -0.01014 -0.02539
81 0.07592 0.00575 0.00927 0.00537 0.01072 0.02438
82 -0.01518 -0.00324 -0.02136 -0.01580 -0.01062 -0.03370
83 0.07490 -0.00086 0.01616 0.00782 0.01343 0.08598
84 -0.03543 0.00488 -0.01107 -0.00584 -0.02901 -0.05693
37 38 39 40 41 42
Frequency 676.34 701.41 711.40 750.96 763.08 790.68
1 -0.01483 0.00409 0.01116 0.01152 0.00821 0.01015
2 -0.01500 0.01935 -0.02525 -0.00935 -0.00442 -0.01311
3 0.03665 0.00562 -0.05207 -0.03635 -0.02508 -0.03565
4 0.00666 -0.01014 0.01358 0.02285 0.03592 0.01013
5 0.08882 -0.05375 0.03512 -0.01423 -0.03143 -0.00351
6 -0.02404 0.02428 -0.02805 0.00342 0.01358 0.01035
7 0.05348 -0.06006 0.06090 0.01590 0.02820 -0.04601
8 -0.06862 0.05012 0.00201 0.07098 0.09542 0.00767
9 0.01358 -0.04488 0.07187 0.02443 0.02127 -0.00864
10 -0.01907 0.02151 -0.03517 -0.01191 0.01644 -0.09002
11 -0.07001 -0.03874 0.09159 -0.03953 -0.08717 -0.05909
12 -0.02703 0.03131 0.00329 0.06657 0.08308 0.04809
13 -0.04916 0.01811 -0.02215 -0.02198 0.00224 -0.09474
14 -0.06095 -0.01652 0.05057 -0.03734 -0.07604 -0.02874
15 -0.06150 0.04178 -0.01047 0.05216 0.06790 0.06888
16 -0.05748 0.02230 -0.00308 -0.02471 -0.04809 -0.01958
17 0.10430 -0.03137 -0.07973 -0.01144 0.07060 0.03771
18 -0.01568 0.01479 -0.00313 -0.00632 -0.02172 -0.01416
19 -0.02962 0.00551 -0.01390 -0.03298 -0.04089 0.03256
20 -0.00662 0.04399 0.04466 0.05249 -0.06997 -0.01020
21 0.00260 -0.02995 0.01296 -0.00943 0.02103 0.01103
22 0.02738 0.00441 -0.01942 -0.00733 -0.02052 0.03717
23 -0.02453 0.01041 -0.01723 0.00178 0.02957 0.01975
24 0.00738 -0.02755 0.04270 0.01233 0.00145 -0.00672
25 0.00300 0.04053 -0.06564 -0.02426 -0.03615 0.05832
26 -0.01158 -0.00699 -0.01240 -0.01384 -0.00491 0.02395
27 -0.04659 -0.00772 0.04416 0.00874 -0.00983 0.02247
28 -0.02883 -0.00225 -0.02158 -0.02201 -0.00692 0.04226
29 0.03268 0.07944 0.00761 0.04650 -0.05171 -0.00876
30 -0.01320 0.01792 -0.05877 -0.03057 -0.00392 -0.01107
31 -0.01595 0.00488 0.01297 0.01332 0.00042 -0.03097
32 -0.02754 -0.02153 -0.00891 -0.04184 0.02746 -0.00877
33 0.02602 0.02180 -0.03867 -0.00220 -0.00218 -0.05718
34 -0.02376 -0.00641 -0.02321 0.00225 0.03079 -0.12876
35 0.04242 0.07292 0.04433 -0.00679 0.00144 -0.01458
36 -0.00952 -0.03478 0.02116 0.00713 -0.01669 0.07959
37 0.04411 -0.02054 0.01729 0.04388 0.02539 -0.01526
38 -0.00822 -0.01078 0.03174 -0.07891 0.06248 0.01733
39 0.00732 -0.01930 0.02717 0.02575 -0.01696 0.04645
40 0.01994 -0.01816 0.00917 -0.01258 0.03036 0.01866
41 0.04165 0.02529 0.00577 0.10112 -0.06555 -0.01559
42 -0.00556 -0.00447 -0.00426 -0.02191 0.01689 -0.00021
43 0.00488 0.00510 0.02696 0.00295 -0.02701 0.05788
44 -0.01255 -0.05506 -0.04607 -0.01318 0.02792 0.02646
45 -0.00074 0.03267 -0.02185 -0.00931 -0.01479 -0.02097
46 -0.00180 0.00886 0.01102 0.00372 -0.05620 0.05479
47 -0.07447 -0.05124 0.01666 -0.10419 0.01767 0.00650
48 0.01111 0.00591 0.01121 0.02653 -0.00357 0.01159
49 0.00482 0.00604 -0.01544 0.00189 0.02280 -0.02783
50 0.01717 0.01365 -0.00133 0.02666 -0.00026 -0.00188
51 -0.00755 -0.00995 0.02088 0.00519 0.00820 0.01192
52 -0.00408 -0.00708 0.00638 0.00556 -0.00729 0.00995
53 0.00282 0.00653 0.00865 -0.01910 0.01910 -0.01007
54 0.01202 -0.00385 -0.00318 0.01262 0.02732 -0.06909
55 0.01234 -0.01335 0.00952 0.00165 0.00602 -0.00168
56 -0.01015 0.00572 -0.00174 -0.01188 -0.01748 -0.00243
57 0.03174 0.01317 -0.05058 -0.04335 -0.06058 0.00181
58 0.01402 -0.00661 0.00355 0.01122 0.01709 0.01338
59 0.02272 0.01575 -0.03455 0.00289 0.01248 0.01105
60 0.00725 -0.01407 0.01115 -0.00671 -0.00921 -0.00285
61 0.00066 0.00226 -0.00067 -0.00766 -0.01576 -0.00498
62 0.02867 -0.01066 -0.01463 -0.00835 0.00006 -0.01609
63 0.00441 0.01287 -0.03386 -0.00336 0.01709 -0.01043
64 -0.02351 0.03752 0.00760 0.05425 0.05949 0.00663
65 0.24378 -0.23070 0.10838 -0.04306 -0.00698 -0.03698
66 -0.25196 0.15392 0.01764 0.10479 0.09803 -0.02945
67 0.01610 0.02414 0.14725 0.00092 0.02168 0.05563
68 -0.14928 -0.32435 -0.16968 0.13440 -0.02890 -0.03627
69 0.05226 0.08974 -0.00463 -0.04209 0.00816 -0.04771
70 -0.02926 0.04800 0.02853 -0.05945 0.04397 -0.09996
71 -0.04083 -0.14567 -0.12901 0.22864 -0.12118 -0.03549
72 -0.03534 0.01578 0.07214 -0.05170 -0.01920 0.12336
73 0.10393 0.07533 0.10226 -0.05285 0.08131 0.02662
74 -0.19697 -0.42530 -0.30042 0.33737 -0.16036 -0.01522
75 0.02318 0.07947 0.09238 -0.07335 0.02824 -0.00891
76 -0.00749 0.01003 0.02095 -0.01039 -0.00433 0.00265
77 -0.01936 -0.05733 -0.04144 0.03197 -0.00079 -0.00985
78 0.04976 0.00834 0.00128 0.01223 0.04260 -0.05215
79 0.03404 -0.03334 0.01152 -0.01451 0.00874 0.00798
80 0.03104 0.05879 -0.00343 0.09357 -0.06077 -0.03211
81 -0.02786 0.02225 -0.04759 -0.05702 -0.03968 -0.00125
82 0.04129 -0.03182 -0.00509 -0.03577 -0.03226 -0.03173
83 -0.05921 0.04800 0.01026 0.08341 0.09658 0.06110
84 0.05609 -0.03623 -0.01451 -0.05810 -0.06212 -0.03760
43 44 45 46 47 48
Frequency 818.31 821.67 844.25 894.42 942.81 967.33
1 -0.00031 0.00059 -0.00073 0.01124 -0.00007 -0.00832
2 0.00028 0.00010 -0.00060 -0.02747 0.00049 0.02695
3 0.00001 -0.00071 -0.00099 -0.05919 0.00097 0.05412
4 0.00343 0.00486 -0.00030 0.02475 -0.00029 -0.00190
5 -0.00316 -0.00676 0.00299 0.02620 -0.00023 -0.03365
6 0.00157 0.00373 -0.00145 0.02255 -0.00033 -0.02629
7 0.00280 0.00198 -0.00008 -0.01198 0.00232 0.07306
8 0.00407 0.00543 -0.00546 -0.00652 0.00172 0.05354
9 0.00062 0.00050 -0.00166 -0.00683 0.00122 0.03489
10 0.00127 -0.00460 0.00285 -0.10093 -0.00500 -0.06659
11 -0.00998 -0.01514 0.00010 -0.02647 -0.00163 -0.03248
12 0.00357 0.00692 -0.00416 0.02314 0.00033 0.00495
13 -0.00039 -0.00634 0.00240 -0.09567 -0.00592 -0.11720
14 -0.00819 -0.01160 -0.00146 -0.01339 -0.00255 -0.09067
15 0.00316 0.00681 -0.00698 0.04147 -0.00239 -0.11768
16 -0.00495 -0.00660 0.00733 0.01057 0.00131 0.01396
17 0.01696 0.01930 -0.03011 0.01422 0.00001 0.00947
18 -0.00368 -0.00477 0.00843 -0.00460 -0.00204 -0.04040
19 0.00499 0.00839 -0.00599 0.07597 0.00291 0.04284
20 -0.04449 -0.05341 0.06378 0.02023 0.00102 -0.02173
21 0.01282 0.01298 -0.01486 0.06495 -0.00440 -0.11321
22 -0.00474 -0.00197 -0.00046 0.00660 0.00031 -0.01311
23 0.01018 0.01358 -0.00899 0.02300 -0.00171 -0.03275
24 -0.00216 -0.00606 0.00804 0.05831 -0.00340 -0.09888
25 -0.00465 0.00658 -0.00619 -0.02931 -0.00177 -0.07155
26 0.00609 -0.01845 0.00707 -0.01572 -0.00395 -0.00347
27 -0.00412 0.00274 -0.00321 -0.02962 0.00159 0.04051
28 0.00698 -0.02345 0.00650 -0.03360 -0.00235 -0.02209
29 -0.03001 0.09702 -0.03538 -0.00636 0.00429 -0.01060
30 0.00417 -0.02159 0.00915 0.00348 0.00097 0.00795
31 -0.01522 0.01831 -0.00296 -0.00220 0.01832 0.01948
32 0.06624 -0.07796 0.01642 0.01874 -0.07418 0.00533
33 -0.01386 0.01347 0.00229 0.08336 0.01518 -0.01734
34 -0.00752 -0.00024 0.00847 0.07599 -0.02310 0.03530
35 0.04814 -0.01807 -0.00441 0.00796 0.10512 0.00341
36 -0.01220 0.00649 -0.00236 -0.04039 -0.02399 -0.00524
37 0.02515 -0.00438 -0.00620 -0.06453 0.00332 -0.03741
38 -0.09044 0.01623 0.01381 -0.02372 -0.02418 -0.00698
39 0.01936 -0.00294 -0.00724 -0.04151 0.00612 -0.00036
40 -0.01849 -0.00834 0.00709 -0.03138 0.00269 0.00128
41 0.07525 0.04093 -0.03839 -0.00936 -0.01190 0.00127
42 -0.01676 -0.00865 0.00876 0.00261 0.00385 0.00683
43 0.01265 0.02613 -0.01654 0.01810 -0.00152 0.02612
44 -0.06061 -0.09691 0.06931 0.00421 0.01269 0.01618
45 0.01137 0.02253 -0.01608 -0.00772 0.00070 0.03099
46 -0.02042 -0.01828 0.02485 0.10794 0.00540 0.05856
47 0.07985 0.09678 -0.11761 0.02126 -0.00431 0.01326
48 -0.01583 -0.01826 0.02383 -0.01554 0.00168 0.02061
49 0.00297 0.00144 -0.01058 -0.03239 -0.00068 -0.00355
50 -0.01142 -0.00976 0.04678 -0.01606 0.00134 0.00734
51 0.00217 0.00142 -0.01327 -0.03848 0.00041 0.03320
52 0.00411 0.00069 -0.00182 -0.00141 -0.00031 -0.00218
53 -0.01514 -0.00357 0.00665 0.00642 0.00009 -0.00404
54 0.00683 -0.00134 0.00199 0.02814 -0.00228 -0.01596
55 0.00007 -0.00127 -0.00483 0.00155 -0.00058 -0.01098
56 0.01357 0.02216 0.04288 -0.00408 0.00043 0.00746
57 -0.00612 -0.00600 -0.00606 -0.00440 0.00283 0.05212
58 0.00140 0.00233 -0.00186 0.00697 0.00045 0.00713
59 0.00160 0.00249 0.00071 0.00570 0.00048 0.00879
60 0.00033 0.00050 0.00163 0.00081 -0.00040 -0.01027
61 -0.00160 -0.00051 -0.00253 -0.04481 0.00266 0.06086
62 0.00023 0.00106 -0.00019 0.00064 -0.00047 -0.01214
63 0.00235 0.00085 0.00282 0.03345 -0.00392 -0.06669
64 0.00004 -0.00077 -0.00361 0.05892 0.00855 0.14198
65 0.01229 0.01845 0.00321 -0.02029 -0.00188 0.00389
66 -0.00536 -0.01236 -0.00607 -0.09082 -0.00306 -0.02314
67 0.11385 -0.07803 0.00035 -0.07167 -0.11329 0.06259
68 -0.45528 0.32516 -0.02024 -0.00530 0.46139 -0.01242
69 0.10091 -0.07537 0.01044 0.08956 -0.10324 -0.01485
70 0.06022 -0.05577 0.01159 0.06769 0.16721 0.06359
71 -0.23508 0.21618 -0.02043 0.01400 -0.66994 0.05868
72 0.04680 -0.04173 0.00026 -0.05053 0.14632 0.05866
73 -0.08363 0.04422 -0.00159 -0.10874 -0.04288 -0.06798
74 0.35180 -0.17381 -0.01555 -0.02292 0.15430 -0.01156
75 -0.07477 0.03432 0.00321 0.03778 -0.02801 0.05486
76 0.00005 0.00398 -0.00124 0.01584 -0.00216 -0.00513
77 0.00082 -0.01979 0.00930 0.00033 0.00552 -0.00432
78 0.00328 0.00512 -0.00282 -0.02273 -0.00194 -0.00790
79 0.04168 0.06280 0.09278 0.00233 -0.00089 -0.01740
80 -0.31473 -0.47985 -0.72905 0.02365 0.00096 0.00370
81 0.06526 0.10198 0.16286 -0.02020 0.00168 0.03367
82 -0.00111 -0.00352 -0.00672 -0.02396 0.00061 0.02975
83 0.00342 0.00772 0.00007 0.03851 -0.00324 -0.08457
84 -0.00091 -0.00314 0.00075 -0.02310 0.00156 0.04295
49 50 51 52 53 54
Frequency 1011.64 1065.49 1092.40 1102.94 1151.58 1176.25
1 -0.00083 -0.00212 0.01588 -0.00802 -0.00236 -0.00590
2 -0.00702 0.00423 -0.02490 0.01131 0.00423 0.00150
3 -0.00552 0.02399 -0.06317 0.02746 0.00741 0.00071
4 0.04477 0.03838 -0.00796 -0.00366 -0.01746 -0.00970
5 0.02434 0.00711 0.03542 -0.01935 -0.01388 -0.00520
6 0.01253 -0.02902 0.07481 -0.03482 -0.01236 0.00029
7 -0.02340 0.02334 -0.03133 0.02083 0.01335 0.00774
8 -0.04958 -0.04740 0.02380 -0.00709 0.00212 -0.00039
9 -0.06670 -0.06667 0.03507 -0.00937 0.01775 -0.00468
10 -0.05558 -0.00005 -0.00389 -0.00624 -0.05023 0.01232
11 0.01452 0.03640 -0.02167 0.00481 -0.01721 0.00539
12 0.05154 0.04601 -0.02625 0.00437 -0.02811 0.00751
13 0.04345 0.08825 -0.02700 -0.01988 -0.17826 0.05216
14 0.09867 0.05603 0.03353 -0.06716 -0.23240 0.02645
15 0.25642 0.17498 0.00412 -0.08607 -0.40620 0.08013
16 0.07540 -0.00020 0.02390 -0.00978 0.06792 -0.02481
17 0.00294 -0.00006 -0.00339 0.00750 0.03220 -0.00939
18 -0.01795 0.02089 -0.03336 0.03642 0.07678 -0.02007
19 0.04491 -0.03693 0.03462 -0.00309 0.07017 -0.01798
20 -0.00648 -0.00614 0.00154 0.01039 0.02605 -0.00034
21 -0.05285 0.00036 -0.00353 0.03150 0.03808 0.01445
22 0.06366 -0.03619 0.03491 -0.02257 -0.03242 0.00680
23 0.01278 -0.01136 0.02244 -0.01107 -0.00844 0.00452
24 -0.01667 0.00549 0.04042 -0.01256 0.00005 0.01007
25 -0.03070 -0.03895 -0.04405 0.02117 0.01357 0.01101
26 0.00626 -0.02159 -0.01899 0.00209 0.00143 0.00068
27 0.05803 -0.04684 -0.03609 -0.01307 -0.00681 -0.01180
28 -0.02908 -0.00520 -0.01019 0.00314 -0.01148 -0.01551
29 -0.01382 0.00618 0.00605 0.00487 0.00242 -0.00305
30 -0.02180 0.03089 0.04025 0.01680 0.02049 0.00781
31 -0.00581 0.02364 0.00668 -0.04898 0.03124 0.03454
32 -0.00700 0.00012 -0.01672 -0.02836 0.00149 0.00767
33 -0.02039 -0.03144 -0.08744 -0.07581 -0.02848 -0.00614
34 0.01031 0.00667 0.02301 0.04828 -0.02350 -0.02638
35 -0.00004 0.00543 0.00446 0.00155 -0.00333 -0.01868
36 -0.01219 0.01853 -0.00328 -0.04573 0.01148 -0.05405
37 0.07607 -0.05483 0.01610 0.04133 0.04188 -0.02118
38 0.02591 -0.01867 0.01246 0.03385 0.00647 0.00184
39 0.02788 -0.02018 0.04002 0.11079 -0.01714 0.03207
40 -0.02171 0.04721 0.02436 -0.03064 -0.01971 0.01195
41 -0.01112 0.02090 0.01283 -0.00618 -0.00516 0.00854
42 -0.02497 0.04306 0.03356 0.00369 -0.00124 0.02508
43 -0.07574 0.03061 -0.04866 -0.00683 -0.08040 -0.02304
44 -0.02581 0.02737 0.01064 0.00029 -0.00505 0.00871
45 -0.02361 0.08552 0.09623 0.00607 0.06278 0.06103
46 -0.06096 -0.01487 -0.04428 0.04385 -0.02111 0.03623
47 -0.00965 -0.00321 -0.01151 0.00746 -0.00622 0.00612
48 0.00219 -0.00573 -0.00845 -0.00495 -0.01360 -0.00294
49 0.01124 0.01118 0.01659 -0.00649 0.00917 0.00033
50 0.00289 -0.00117 -0.00344 -0.00253 -0.00528 -0.00221
51 0.00091 -0.01113 -0.03552 -0.00499 -0.03214 -0.01275
52 0.00061 0.00199 0.00571 0.00344 -0.00529 0.00831
53 0.00914 -0.01275 -0.00876 -0.00085 -0.00062 -0.00371
54 0.04025 -0.06288 -0.05106 -0.00999 0.00242 -0.02814
55 -0.01005 0.00131 -0.00185 0.00294 0.00506 -0.00221
56 0.00471 -0.00432 0.00557 -0.00527 -0.00820 0.00133
57 0.03288 -0.02063 0.02768 -0.02683 -0.04111 0.00730
58 -0.00095 0.00403 -0.00506 0.00247 0.00230 0.00038
59 0.00941 -0.00549 0.00681 -0.00293 -0.00325 0.00176
60 0.00518 0.02718 -0.02591 0.01379 0.01613 0.00038
61 -0.05255 -0.06349 -0.03436 0.02526 0.02339 0.03354
62 0.03700 0.05289 0.00046 -0.00882 -0.01626 -0.02793
63 0.07865 0.12606 0.02373 -0.02885 -0.03718 -0.06288
64 0.13047 0.12041 -0.04068 0.01167 -0.02442 0.02180
65 -0.10081 -0.05394 0.01252 0.00231 0.03202 -0.01236
66 -0.23972 -0.20577 0.06607 -0.00920 0.03832 -0.01033
67 0.04381 0.02923 -0.10047 -0.45678 0.23900 0.51034
68 0.00808 -0.00719 -0.05042 -0.12647 0.04898 0.11595
69 -0.02919 -0.02789 -0.08187 -0.06049 -0.03892 -0.02929
70 -0.04691 0.12117 0.10495 0.02549 -0.03053 -0.26202
71 -0.03191 0.07773 0.06465 -0.00701 -0.00998 -0.16465
72 -0.11721 0.22517 0.14387 -0.09723 -0.00542 -0.48337
73 0.06166 -0.02803 -0.01487 -0.13674 0.13505 -0.19092
74 0.02598 -0.02064 0.01625 0.05752 -0.00505 0.02205
75 0.05156 -0.06477 0.09572 0.41892 -0.17247 0.31693
76 0.03199 -0.06981 -0.04940 0.03343 0.00906 -0.04169
77 -0.00413 0.01606 0.01253 -0.01251 -0.00560 0.01575
78 -0.05632 0.15843 0.11996 -0.09747 -0.03920 0.12376
79 -0.06438 -0.01503 -0.01041 0.00773 -0.07168 0.04075
80 0.01353 0.00521 0.00436 -0.00516 0.02054 -0.01431
81 0.11215 0.01056 0.03404 -0.02391 0.10466 -0.06558
82 -0.07726 -0.18024 0.16684 -0.08986 -0.10874 -0.00532
83 0.10169 0.30335 -0.28173 0.15674 0.19335 0.00217
84 -0.06114 -0.17549 0.16432 -0.09041 -0.11258 -0.00098
55 56 57 58 59 60
Frequency 1180.54 1203.22 1222.38 1234.27 1270.53 1281.13
1 0.01489 -0.03493 -0.02213 -0.00595 -0.00545 -0.03077
2 -0.01275 0.00582 0.00057 0.01298 -0.00494 0.01345
3 -0.02791 -0.00319 -0.01249 0.03775 -0.02026 0.03105
4 0.01026 -0.05556 -0.04505 0.04055 -0.01646 0.03703
5 0.03267 -0.02488 -0.00787 -0.01861 0.02189 -0.01577
6 0.05176 0.02541 0.04645 -0.07732 0.07326 -0.04790
7 -0.04317 0.04086 0.00874 -0.00852 -0.03481 -0.00599
8 -0.02265 0.01231 0.00429 -0.00877 -0.01357 -0.01722
9 0.01440 0.00652 0.00634 -0.01406 -0.01093 -0.03269
10 0.04467 0.02527 -0.00356 -0.01261 0.05464 -0.01336
11 -0.00337 0.00754 0.00312 -0.00432 0.01321 -0.00026
12 -0.04343 -0.00765 -0.00765 0.01430 0.00617 0.01935
13 0.01862 0.15678 -0.04435 0.01947 -0.12272 -0.09475
14 -0.20161 -0.05185 -0.07693 0.04109 0.15344 0.09427
15 -0.27569 0.10397 -0.13851 0.09937 -0.08584 0.00537
16 -0.03094 -0.04335 0.04243 -0.03104 -0.05203 -0.00767
17 -0.00741 -0.02939 0.01404 -0.00915 0.01873 0.00560
18 -0.05818 -0.10780 0.03267 -0.01641 0.11019 0.02351
19 0.00757 0.01141 0.01061 0.00551 -0.04944 0.01943
20 -0.01720 0.00525 0.00502 0.01301 -0.00979 0.01286
21 -0.05086 0.02655 0.00844 0.04369 -0.00684 0.03256
22 0.07887 0.01042 0.02650 0.03634 0.10284 0.09387
23 0.02070 0.02107 0.01148 0.00285 0.00315 0.02376
24 -0.00809 0.04583 0.00441 -0.02205 -0.07480 -0.01438
25 -0.03775 0.01111 0.00891 0.03466 -0.01343 -0.05496
26 -0.00469 0.00073 0.00583 0.01482 0.00144 -0.01136
27 0.01894 -0.01232 0.01933 0.02494 0.02117 0.01558
28 -0.01208 0.00485 -0.00573 -0.08703 -0.06978 0.02672
29 -0.00603 0.00140 -0.00394 -0.02117 -0.01776 -0.00374
30 -0.00882 0.00743 -0.01190 0.00721 0.00394 -0.04717
31 -0.00934 0.00722 -0.00415 0.00544 -0.01652 0.00262
32 -0.00091 -0.00084 0.00466 -0.00388 -0.00778 0.00738
33 0.00796 -0.01377 0.02699 -0.02348 -0.01774 0.03075
34 0.01392 -0.00434 -0.00834 -0.00016 0.02007 0.02841
35 0.00282 0.00138 -0.00253 0.00065 0.00342 0.00380
36 -0.00435 0.01140 -0.00313 0.00161 -0.00714 -0.01351
37 -0.01617 0.03328 -0.05466 -0.00157 0.00978 -0.01192
38 -0.00374 0.00728 -0.01272 -0.00108 0.00045 0.00264
39 0.00024 -0.00365 0.00191 -0.00254 -0.00609 0.02541
40 0.01083 -0.02220 0.07597 0.04572 -0.00553 -0.02310
41 0.00253 -0.00611 0.01310 -0.00072 -0.00278 0.02318
42 -0.00077 -0.00267 -0.02211 -0.05390 -0.01383 0.12980
43 0.02935 -0.05510 0.00074 -0.10887 0.00907 -0.00580
44 0.00404 -0.00497 -0.01911 -0.02815 0.01096 -0.00404
45 -0.01249 0.02909 -0.08288 -0.01393 0.03729 -0.01116
46 -0.00919 0.04059 -0.06639 0.07025 0.06282 -0.02028
47 -0.00051 0.00824 -0.01370 0.01359 0.00842 -0.00826
48 0.00976 0.00611 -0.00371 -0.00269 -0.01726 -0.02187
49 0.00055 -0.00491 0.00382 -0.00663 -0.00205 0.00019
50 0.00193 -0.00483 0.00295 -0.00428 0.00163 0.00110
51 0.00845 -0.02224 0.00999 -0.01566 0.00944 0.00704
52 0.00223 -0.00792 0.03167 0.02234 -0.01577 0.00758
53 0.00039 -0.00033 0.00615 0.00956 -0.00127 -0.01225
54 -0.00050 0.00698 -0.00713 0.01823 0.01377 -0.06836
55 -0.00707 -0.00609 0.00426 -0.00691 -0.00212 -0.00006
56 0.00851 0.01043 -0.00308 0.00023 -0.01038 -0.00319
57 0.04517 0.05232 -0.01868 0.00634 -0.05010 -0.01488
58 0.01154 0.00880 -0.00072 -0.00014 -0.00538 -0.00204
59 -0.01329 -0.00008 0.00070 0.00226 -0.00941 -0.00252
60 0.03969 0.01859 0.00377 -0.00444 0.00200 -0.00160
61 -0.07674 0.21981 0.16231 -0.01330 0.07032 0.13337
62 0.05394 -0.18828 -0.14536 0.03263 -0.07308 -0.09833
63 0.12429 -0.41948 -0.31382 0.04668 -0.13904 -0.23710
64 -0.26779 0.17661 0.19490 -0.23595 0.11772 -0.19099
65 0.06717 -0.04184 -0.05698 0.05224 -0.06893 0.02046
66 0.23061 -0.12440 -0.18404 0.23674 -0.14959 0.18903
67 0.01039 -0.04533 -0.09456 0.06396 0.16406 -0.13577
68 0.00437 -0.01488 -0.01550 0.00883 0.03274 -0.02447
69 0.00553 -0.01015 0.02988 -0.03180 -0.02803 0.03855
70 0.00867 0.04264 0.02271 0.13913 0.10432 -0.05949
71 0.00017 0.03431 0.01704 0.08567 0.05679 -0.05205
72 -0.00984 0.10016 0.05615 0.25094 0.14268 -0.17700
73 -0.07096 0.14134 -0.16906 -0.01661 0.01124 0.15095
74 0.00216 -0.00482 -0.00329 -0.00184 0.00215 -0.01466
75 0.08918 -0.18394 0.18409 0.01432 -0.00619 -0.23660
76 -0.00996 0.03426 -0.13036 -0.08607 0.05694 -0.03036
77 0.00479 -0.01758 0.07010 0.05266 -0.02847 0.00152
78 0.03405 -0.11687 0.46911 0.33931 -0.19635 0.04712
79 0.02860 0.08397 -0.04849 0.06602 0.05740 0.00626
80 -0.00052 -0.01807 0.01137 -0.02090 -0.02415 -0.00345
81 -0.04102 -0.13436 0.08072 -0.11119 -0.10292 -0.00596
82 -0.24152 -0.12100 -0.02722 0.02013 0.02798 0.02419
83 0.40051 0.18261 0.04341 -0.03725 -0.03426 -0.03638
84 -0.23682 -0.10796 -0.02542 0.02137 0.02331 0.02312
61 62 63 64 65 66
Frequency 1300.46 1322.76 1349.28 1358.04 1384.81 1404.99
1 -0.03222 0.00100 -0.01139 -0.00567 0.00024 -0.00931
2 0.01177 -0.00064 -0.00004 0.00004 -0.00051 -0.00032
3 0.02725 0.00160 0.00074 0.00064 -0.00185 -0.00315
4 0.03613 0.00199 -0.01825 0.00427 0.01116 0.03263
5 -0.01796 -0.00008 -0.00279 -0.00166 -0.00146 0.01564
6 -0.05074 -0.01401 0.00397 -0.00507 -0.00414 0.02385
7 0.01019 0.00305 0.02364 0.00888 -0.01340 0.00088
8 -0.00683 0.00447 -0.04378 0.00062 0.02568 0.01893
9 -0.02550 -0.01137 -0.06695 -0.00510 0.04223 0.02224
10 -0.02475 0.06020 0.00485 -0.00146 -0.00402 -0.02598
11 -0.00938 -0.01703 0.05430 -0.00673 -0.03418 -0.04941
12 0.00055 0.02986 0.11572 0.00464 -0.06468 -0.09585
13 -0.04680 -0.57657 -0.07810 -0.09957 -0.00560 0.01528
14 0.10304 0.60567 -0.23516 0.08135 0.13575 0.20567
15 0.08080 -0.20782 -0.27126 -0.04103 0.09423 0.20193
16 0.00350 -0.01774 0.02100 0.02870 0.02883 0.05292
17 -0.00137 0.00729 0.00359 -0.00082 0.00093 0.00752
18 -0.00779 -0.04398 -0.02671 -0.03833 -0.00806 0.01738
19 0.03468 0.03295 -0.07722 -0.01421 -0.02556 -0.11231
20 0.01562 -0.00202 -0.03972 -0.00480 -0.00778 -0.02249
21 0.03425 -0.02703 -0.08305 -0.00684 -0.01600 -0.01467
22 0.03812 -0.03312 0.01647 -0.02214 -0.03369 0.01366
23 0.02186 0.00219 0.03659 0.00832 -0.00283 0.00098
24 0.02736 0.03656 0.09621 0.04475 0.01962 -0.00771
25 -0.02541 0.00045 0.02119 0.05279 0.07899 -0.02693
26 -0.01106 -0.00113 0.00305 0.01208 0.02688 -0.00965
27 -0.01540 -0.00942 -0.00796 -0.00557 0.02930 -0.00979
28 0.00501 0.03006 0.00065 -0.11514 -0.06168 0.02240
29 0.00514 0.00869 -0.01129 -0.01416 -0.04241 0.00829
30 0.01285 0.00537 -0.04841 0.06586 -0.12022 0.01560
31 -0.04007 0.01102 -0.01468 0.01881 -0.09762 0.05459
32 -0.01214 0.00217 -0.00203 0.00260 -0.02256 0.01299
33 -0.00958 -0.00148 0.00789 -0.00849 0.00794 -0.00383
34 -0.00535 -0.01189 0.00356 0.00885 0.06089 -0.02233
35 0.00366 -0.00003 0.00365 -0.01677 0.01880 -0.00321
36 0.02325 0.01297 0.01190 -0.08836 0.01691 0.01062
37 0.00866 0.00629 0.00728 -0.03716 0.03829 -0.02014
38 -0.00813 0.00081 -0.00136 0.00645 -0.00070 -0.00097
39 -0.04774 -0.00518 -0.01378 0.07272 -0.04832 0.01955
40 0.00604 -0.00597 -0.00759 0.06238 -0.05958 0.01728
41 -0.01580 -0.00653 -0.00429 0.03061 0.00166 -0.00566
42 -0.07601 -0.02130 -0.01212 0.06807 0.07223 -0.04746
43 0.09497 -0.02325 -0.01579 0.02702 0.02318 -0.02811
44 0.03286 -0.00531 0.00604 -0.01396 0.01524 -0.00378
45 0.04858 0.00009 0.04136 -0.08879 0.04703 0.01185
46 -0.08829 0.00620 0.05685 -0.03073 -0.00543 0.07056
47 -0.01582 0.00139 0.01557 -0.00430 0.00073 0.02002
48 0.01241 0.00853 0.02726 0.01109 0.01083 0.03179
49 0.01127 0.00007 -0.00630 -0.00350 0.00279 -0.01192
50 -0.00397 0.00011 -0.00210 -0.00006 -0.00106 -0.00534
51 -0.02762 -0.00191 -0.00672 0.00268 -0.00797 -0.01714
52 -0.02022 0.00734 -0.00015 -0.01996 0.00984 -0.00071
53 0.00393 0.00338 0.00095 -0.00820 -0.00409 0.00309
54 0.04314 0.00728 0.00387 -0.01729 -0.03391 0.01627
55 0.00787 -0.00486 0.01695 0.01161 0.00673 0.03282
56 0.00069 0.00066 -0.00238 0.00265 0.00266 0.00081
57 -0.00151 0.01653 -0.01619 0.00893 0.00877 -0.01287
58 -0.00004 -0.00013 -0.00595 0.00001 0.00240 0.00277
59 -0.00283 -0.03793 0.01186 -0.00428 -0.00637 -0.00531
60 0.00116 0.02559 -0.01992 0.00391 0.01085 0.01562
61 0.14316 -0.02031 0.02655 0.01850 0.00475 0.06198
62 -0.10945 0.01514 -0.02260 -0.01428 -0.00266 -0.05115
63 -0.25926 0.03646 -0.05865 -0.03885 -0.01040 -0.11890
64 -0.16783 0.05395 -0.10162 -0.02959 0.05210 -0.07291
65 0.03731 -0.04058 -0.00846 0.00574 -0.00017 0.03013
66 0.18525 -0.03105 0.06878 0.04311 -0.02441 0.12215
67 0.15202 -0.05928 -0.03816 0.16945 0.10603 -0.13593
68 0.03272 -0.01323 -0.00716 0.03590 0.02381 -0.03273
69 -0.01747 0.00260 0.00926 -0.01931 -0.00744 0.00745
70 0.04867 -0.04161 0.00557 0.12081 0.08155 -0.07567
71 0.03555 -0.01867 0.00394 0.05695 0.03301 -0.03652
72 0.11897 -0.03773 0.01538 0.11582 0.05119 -0.08261
73 -0.17948 -0.00608 -0.01109 0.05291 -0.02567 0.02921
74 0.01413 -0.00018 0.00085 -0.00132 0.00796 -0.00898
75 0.26860 0.01136 0.01486 -0.06874 0.06407 -0.07230
76 0.06140 -0.02479 -0.00582 0.08687 -0.04814 0.00328
77 -0.02691 0.01535 0.00340 -0.04887 0.01719 0.00186
78 -0.19683 0.09775 0.02244 -0.32226 0.14006 0.00415
79 -0.04723 0.02255 -0.13713 -0.09057 -0.06192 -0.21674
80 0.01928 -0.01247 0.02251 0.02351 0.01997 0.05739
81 0.08688 -0.05143 0.21159 0.15688 0.11622 0.38176
82 0.01327 -0.04237 0.07312 -0.01209 -0.04337 -0.06258
83 -0.01390 0.06496 -0.13496 0.01617 0.07517 0.10706
84 0.01053 -0.04165 0.07558 -0.01065 -0.04300 -0.05947
67 68 69 70 71 72
Frequency 1454.01 1484.66 1494.84 1535.98 1571.41 1582.25
1 0.01950 0.00138 -0.00310 -0.01999 0.00657 0.00750
2 0.00396 0.00006 -0.00103 0.00590 0.00160 0.00278
3 0.00951 0.00006 -0.00278 0.01788 0.00400 0.00775
4 -0.04160 -0.00098 0.00099 0.14190 -0.03161 -0.03388
5 -0.03090 0.00102 0.00922 -0.00025 -0.02505 -0.03400
6 -0.05465 0.00066 0.02205 -0.07934 -0.04308 -0.06100
7 -0.03633 0.00377 0.01593 -0.14817 -0.00372 -0.02235
8 0.00832 0.00141 -0.00705 0.00872 0.01064 0.01333
9 0.03888 0.00093 -0.02129 0.09204 0.02177 0.03226
10 0.03308 -0.00670 0.00588 0.02991 -0.01786 0.02243
11 0.01466 -0.00530 0.00850 0.01058 -0.01478 0.00016
12 0.03470 -0.00683 0.00871 -0.00148 -0.02199 -0.03152
13 -0.06668 -0.01546 0.02738 0.02767 -0.01835 0.11097
14 -0.05317 0.01909 -0.00791 -0.13820 0.02543 -0.00002
15 -0.17147 0.00311 0.02611 -0.15355 0.01232 0.09617
16 0.00557 0.02482 -0.04124 0.01621 0.06474 -0.13960
17 -0.01372 0.00138 -0.00439 0.00041 0.01184 -0.00634
18 -0.08889 -0.01072 0.00277 -0.01043 0.02205 0.06005
19 -0.04798 -0.03363 0.01264 -0.02216 -0.03439 0.10091
20 0.02748 -0.00336 -0.00118 -0.01214 -0.01082 -0.00452
21 0.12825 0.00964 -0.01149 -0.02747 -0.01932 -0.07730
22 0.06823 0.00256 -0.00859 -0.00997 0.03326 0.03533
23 -0.00604 -0.00114 -0.00482 0.01506 0.02414 0.03094
24 -0.08039 -0.00540 -0.00618 0.05249 0.04173 0.06017
25 -0.02258 -0.03909 -0.01240 -0.01212 -0.01017 -0.00940
26 -0.00264 -0.01349 -0.00789 -0.00811 -0.00369 -0.00103
27 0.01319 -0.01404 -0.02087 -0.01829 -0.00244 0.00333
28 0.00899 0.12161 0.00872 -0.00429 0.05798 0.00021
29 -0.00054 0.03719 0.02707 0.00841 0.00156 -0.00482
30 -0.01375 0.02964 0.11026 0.03678 -0.05869 -0.02264
31 -0.01346 -0.06676 -0.06938 0.00142 -0.05018 0.04188
32 -0.00242 -0.00722 -0.02539 -0.00368 -0.00144 0.01667
33 0.00371 0.04251 -0.03705 -0.01727 0.04986 0.02905
34 0.00730 -0.04233 0.05079 0.00848 -0.00382 -0.04654
35 0.00221 -0.02384 0.01094 0.00496 -0.02320 -0.02186
36 0.00264 -0.06088 -0.00677 0.01398 -0.10186 -0.04807
37 -0.00660 0.06968 0.01540 -0.00175 -0.04475 0.01636
38 -0.00154 0.00717 0.01363 -0.00059 0.01601 0.00564
39 0.00205 -0.04621 0.04639 0.00050 0.12316 0.00646
40 0.00393 -0.00591 -0.12382 -0.00734 0.00454 -0.00783
41 0.00210 0.01440 -0.03822 -0.00466 -0.01601 0.00048
42 0.00291 0.07275 -0.03186 -0.01191 -0.07742 0.01242
43 0.01238 -0.06619 0.06057 0.00222 0.01839 -0.01401
44 0.00403 -0.02698 0.00154 -0.00099 0.01588 -0.00168
45 0.00398 -0.05025 -0.06008 -0.00589 0.05557 0.00597
46 -0.01136 0.04611 0.00760 0.01990 -0.01598 -0.00258
47 0.01029 0.00072 0.00733 -0.00419 0.00162 0.00865
48 0.06638 -0.04308 0.02925 -0.04099 0.02376 0.04385
49 -0.00416 -0.01245 -0.00564 -0.00347 0.00819 0.00224
50 -0.01385 0.00519 -0.00314 0.00551 -0.00076 -0.00578
51 -0.06422 0.03538 -0.00898 0.03131 -0.01254 -0.02719
52 -0.00227 -0.00190 0.03473 0.00147 0.00566 0.00184
53 -0.00088 -0.00286 0.00787 0.00148 0.00284 -0.00044
54 -0.00253 -0.01214 -0.00586 0.00518 0.00766 -0.00459
55 0.02541 0.00457 0.01731 -0.00761 -0.02282 0.03072
56 0.00457 0.00037 0.00043 0.00083 -0.00230 -0.00080
57 0.01023 0.00052 -0.00791 0.00775 0.00353 -0.02621
58 -0.00204 0.00044 0.00095 -0.00007 -0.00045 0.00443
59 -0.00159 -0.00019 -0.00095 -0.00364 0.00119 -0.00383
60 -0.00543 0.00231 -0.00060 -0.00544 0.00262 0.00362
61 -0.08259 -0.00471 0.01846 0.07533 -0.03213 -0.04205
62 0.07591 0.00504 -0.01849 -0.05809 0.03179 0.03737
63 0.17226 0.00972 -0.03658 -0.13394 0.06313 0.08143
64 0.16743 -0.00767 -0.03020 0.13249 0.03840 0.08974
65 -0.05372 0.00124 0.01275 -0.07877 -0.00980 -0.02370
66 -0.18589 0.01498 0.02929 -0.22624 -0.01752 -0.09442
67 0.01544 0.23876 0.25402 0.01893 0.12096 -0.04639
68 0.00455 0.06937 0.04933 0.00015 0.04094 -0.00250
69 0.00278 0.03596 -0.05775 -0.01869 0.04376 0.03621
70 0.00447 0.15042 0.04301 -0.01847 0.11576 0.03444
71 -0.00034 0.10384 0.00546 -0.01419 0.05348 0.02850
72 -0.00607 0.30270 -0.03702 -0.04276 0.10857 0.10177
73 0.00430 -0.09886 0.15578 0.01107 0.12807 -0.01242
74 -0.00188 0.03037 -0.00306 -0.00228 -0.00542 0.01041
75 -0.01395 0.25130 -0.19288 -0.02121 -0.17084 0.06126
76 0.00627 0.01024 -0.08883 -0.00091 -0.01198 -0.00412
77 -0.00336 -0.00755 0.05227 0.00277 0.00838 0.00105
78 -0.02213 -0.04509 0.34069 0.01242 0.04827 0.01054
79 -0.14082 -0.03695 -0.09417 0.02747 0.13705 -0.15543
80 0.03422 0.00754 0.02510 -0.00181 -0.03931 0.04463
81 0.25449 0.07025 0.15290 -0.02828 -0.25571 0.27164
82 0.02102 -0.01323 0.00802 0.02490 -0.01588 -0.00206
83 -0.03408 0.01700 -0.01057 -0.02685 0.02120 0.00962
84 0.01905 -0.01064 0.00577 0.01422 -0.01257 -0.00452
73 74 75 76 77 78
Frequency 1604.79 1627.73 1643.82 2983.21 3136.67 3141.56
1 0.01616 -0.00726 0.00506 0.00066 0.00002 -0.00019
2 0.00196 -0.00244 0.00003 0.00026 0.00009 -0.00046
3 0.00446 -0.00548 -0.00027 0.00065 0.00020 -0.00106
4 -0.10037 0.05595 -0.03216 0.00050 0.00052 -0.00139
5 -0.04836 0.03534 -0.01190 0.00005 -0.00009 0.00094
6 -0.05927 0.05251 -0.00986 -0.00094 -0.00032 0.00225
7 0.02717 -0.00695 0.01264 -0.00379 -0.01197 0.05300
8 0.01519 -0.00960 0.00278 -0.00361 -0.00976 0.04353
9 0.01263 -0.01509 -0.00109 -0.00217 -0.00796 0.03557
10 -0.01013 0.02293 -0.00276 0.05592 -0.00105 0.00443
11 -0.01463 0.01285 -0.00351 0.03799 -0.00052 0.00160
12 -0.02567 0.02251 0.00461 -0.04096 0.00083 -0.00298
13 0.00922 0.01004 -0.02707 -0.65621 0.01091 -0.04015
14 0.04978 -0.01818 0.01463 -0.48289 0.00747 -0.02634
15 0.06000 -0.02619 -0.01825 0.49834 -0.00839 0.03044
16 -0.00064 -0.07385 0.02686 0.00155 0.00002 0.00041
17 0.00061 -0.01589 -0.00356 0.00017 0.00002 0.00022
18 0.00202 -0.03719 -0.03709 -0.00136 -0.00018 0.00089
19 -0.00260 0.05507 -0.02798 -0.00088 0.00008 -0.00071
20 -0.00350 0.01879 0.00538 0.00053 -0.00006 0.00021
21 -0.00515 0.03564 0.04022 0.00087 -0.00029 0.00103
22 0.07327 -0.06657 0.03164 -0.00002 -0.00008 0.00002
23 0.04196 -0.03770 0.00964 -0.00018 -0.00006 0.00014
24 0.06134 -0.05230 0.00294 -0.00041 0.00004 -0.00024
25 -0.00484 0.01348 0.00299 -0.00004 0.00014 0.00048
26 -0.00382 0.00758 0.00042 0.00004 0.00010 0.00007
27 -0.00976 0.01403 -0.00129 0.00011 0.00026 -0.00000
28 0.00102 0.03811 -0.06733 -0.00023 -0.00005 -0.00001
29 0.00772 -0.00555 -0.01672 -0.00003 -0.00005 0.00012
30 0.03284 -0.06706 0.00062 -0.00037 -0.00016 0.00094
31 -0.06300 -0.04594 0.10306 0.00006 -0.00050 -0.00014
32 -0.02430 -0.00597 0.02999 -0.00002 0.00201 -0.00021
33 -0.04051 0.02460 0.02032 0.00019 0.00966 -0.00084
34 0.06713 0.01678 -0.07025 -0.00038 0.03096 0.00040
35 0.03238 -0.00353 -0.02898 -0.00009 0.00389 0.00021
36 0.07358 -0.03514 -0.05449 0.00013 -0.01691 0.00043
37 -0.03677 -0.04497 0.05174 -0.00042 -0.05817 -0.01661
38 -0.01136 0.00436 0.01266 -0.00003 -0.02105 -0.00611
39 -0.00850 0.06841 -0.00030 -0.00005 -0.03159 -0.00950
40 0.05138 0.05085 -0.10167 0.00002 0.00101 -0.00031
41 0.00895 0.00087 -0.02843 -0.00015 -0.00043 -0.00034
42 -0.01700 -0.05223 -0.01759 -0.00012 -0.00304 -0.00118
43 -0.02095 -0.02546 0.07301 0.00007 -0.00007 0.00060
44 -0.00572 0.00680 0.02478 -0.00007 0.00012 0.00009
45 -0.00629 0.05977 0.03716 0.00039 0.00053 -0.00043
46 0.01203 -0.00166 -0.00536 -0.00012 0.00002 0.00007
47 -0.02167 -0.02125 -0.02693 -0.00023 -0.00014 0.00010
48 -0.11689 -0.09798 -0.12304 -0.00105 -0.00069 0.00118
49 -0.00778 -0.00377 -0.00458 -0.00019 -0.00003 0.00013
50 0.01285 0.00914 0.01350 0.00006 0.00008 -0.00021
51 0.07029 0.04546 0.06880 0.00067 0.00044 -0.00137
52 -0.00853 -0.00498 0.01643 0.00023 -0.00051 -0.00026
53 -0.00025 0.00025 0.00326 0.00014 -0.00005 -0.00007
54 0.01065 0.00981 -0.00263 0.00037 0.00042 0.00003
55 0.00635 0.02377 -0.00013 0.00244 0.00083 -0.00219
56 0.00011 0.00357 0.00200 0.00035 0.00020 -0.00068
57 -0.00451 0.00201 0.00931 0.00140 0.00051 -0.00210
58 0.00185 0.00014 -0.00103 -0.00111 0.00000 -0.00012
59 0.00006 -0.00087 0.00118 0.00203 -0.00004 0.00033
60 0.00519 -0.00184 0.00012 0.00010 -0.00002 0.00038
61 -0.07738 0.03163 -0.02403 -0.00649 -0.00123 0.00738
62 0.06930 -0.03116 0.02234 0.00031 -0.00027 0.00135
63 0.14904 -0.06411 0.04491 -0.00263 0.00065 -0.00159
64 0.05962 -0.04155 0.00775 0.04208 0.14159 -0.63142
65 -0.00454 0.00316 0.00026 0.02982 0.11694 -0.52162
66 -0.01996 0.01026 0.00333 0.02675 0.09661 -0.43063
67 0.06395 0.04950 -0.11850 -0.00052 0.00087 0.00038
68 0.00305 0.01748 -0.02204 0.00038 -0.02636 0.00292
69 -0.05306 0.01842 0.03193 0.00147 -0.12016 0.01259
70 -0.04861 0.04084 0.01588 0.00453 -0.36771 -0.00897
71 -0.04352 0.01287 0.02767 0.00021 -0.04344 -0.00189
72 -0.14954 0.00747 0.11377 -0.00269 0.21335 0.00456
73 0.00184 0.05082 0.02017 0.00478 0.68135 0.19212
74 -0.01699 -0.00993 0.01631 0.00161 0.24908 0.07053
75 -0.07902 -0.10294 0.05066 0.00284 0.38366 0.10909
76 0.01976 0.00687 -0.04356 -0.00194 0.00460 0.00244
77 -0.00945 -0.00489 0.02301 -0.00054 0.00327 0.00108
78 -0.06548 -0.03169 0.15367 -0.00057 0.00886 0.00185
79 -0.04936 -0.15431 -0.02672 -0.03166 -0.01288 0.03914
80 0.01525 0.04687 0.01086 -0.00853 -0.00306 0.00932
81 0.11639 0.31934 0.09027 -0.01857 -0.00580 0.01972
82 -0.02239 0.00776 -0.00562 -0.00136 -0.00052 0.00147
83 0.02956 -0.01208 0.00514 0.00595 0.00017 -0.00102
84 -0.01730 0.00612 -0.00343 -0.00601 -0.00027 -0.00156
79 80 81 82 83 84
Frequency 3177.22 3201.85 3346.41 3746.30 3795.22 3815.99
1 0.00021 -0.00011 0.00090 0.00010 0.00141 0.05149
2 0.00001 -0.00008 0.00020 -0.00001 0.00014 0.00462
3 0.00023 -0.00023 0.00115 0.00012 0.00087 0.02990
4 0.00032 -0.00002 -0.00117 -0.00028 0.00010 0.00168
5 0.00035 0.00017 -0.00006 0.00001 0.00008 0.00037
6 0.00105 0.00036 0.00099 0.00033 0.00024 0.00129
7 -0.00491 0.00113 -0.00046 0.00077 0.00015 0.00007
8 -0.00434 0.00098 -0.00202 -0.00021 -0.00001 -0.00019
9 -0.00392 0.00078 -0.00296 -0.00006 -0.00011 -0.00027
10 -0.00064 0.00025 0.00198 0.00041 0.00012 0.00022
11 -0.00090 -0.00001 0.00075 -0.00001 0.00001 -0.00019
12 0.00050 -0.00010 -0.00078 -0.00104 -0.00016 0.00041
13 0.01000 -0.00143 -0.02632 -0.00390 -0.00187 0.00546
14 0.00800 -0.00074 -0.01615 0.00023 -0.00102 0.00360
15 -0.00782 0.00085 0.01647 0.00076 0.00123 -0.00457
16 0.00041 0.00012 -0.00060 0.00033 -0.00006 0.00001
17 0.00004 -0.00001 -0.00206 -0.00030 -0.00005 0.00005
18 -0.00094 -0.00013 -0.00848 -0.00041 -0.00025 -0.00010
19 0.00011 -0.00024 -0.00054 0.00017 0.00042 -0.00056
20 -0.00009 -0.00003 -0.00110 -0.00004 -0.00001 0.00009
21 -0.00068 -0.00001 -0.00356 -0.00058 -0.00032 0.00015
22 -0.00024 -0.00024 -0.00110 -0.00005 -0.00011 -0.00027
23 -0.00022 -0.00006 0.00048 0.00022 -0.00007 -0.00006
24 -0.00039 0.00005 0.00169 0.00034 -0.00012 0.00013
25 -0.00008 -0.00060 -0.00071 -0.00002 -0.00000 0.00000
26 0.00016 -0.00020 -0.00018 0.00001 0.00004 -0.00004
27 0.00072 -0.00024 0.00022 0.00017 0.00017 -0.00011
28 -0.00048 0.00296 0.00085 0.00002 0.00020 0.00003
29 -0.00028 0.00079 0.00037 0.00003 0.00001 -0.00001
30 -0.00057 0.00016 0.00100 0.00014 -0.00013 0.00007
31 0.00146 0.00091 -0.00052 -0.00010 0.00012 0.00001
32 -0.00246 0.01758 -0.00035 -0.00001 0.00001 0.00002
33 -0.01278 0.07885 -0.00106 0.00004 -0.00012 0.00011
34 -0.06122 -0.01790 -0.00129 -0.00010 -0.00010 0.00026
35 -0.00717 -0.00262 -0.00009 -0.00002 -0.00013 0.00006
36 0.03548 0.00819 0.00091 -0.00004 -0.00047 -0.00001
37 -0.03050 0.00147 -0.00116 -0.00019 0.00093 0.00005
38 -0.01138 0.00026 -0.00045 -0.00004 0.00054 0.00001
39 -0.01817 -0.00052 -0.00073 0.00001 0.00141 0.00004
40 0.00049 -0.00013 -0.00036 -0.00003 -0.00217 0.00003
41 -0.00016 0.00010 -0.00000 -0.00004 -0.00086 0.00003
42 -0.00121 0.00065 0.00033 -0.00018 -0.00141 0.00013
43 -0.00050 0.00028 -0.00033 -0.00025 0.00051 -0.00000
44 -0.00015 0.00016 -0.00062 -0.00012 0.00006 0.00006
45 -0.00013 0.00036 -0.00218 -0.00019 -0.00028 0.00018
46 0.00014 0.00043 0.00194 0.00010 -0.00017 -0.00017
47 -0.00029 0.00012 0.00223 -0.00004 -0.00010 -0.00013
48 -0.00111 0.00038 0.00848 -0.00017 -0.00039 -0.00020
49 -0.00012 -0.00000 0.00174 -0.00001 -0.00021 0.00001
50 0.00008 -0.00009 -0.00075 -0.00002 0.00004 0.00000
51 0.00059 -0.00049 -0.00519 0.00001 0.00045 -0.00001
52 -0.00095 -0.00099 0.00044 0.00095 -0.05435 0.00144
53 -0.00026 -0.00048 0.00012 0.00032 -0.01769 0.00046
54 0.00006 -0.00085 0.00005 0.00034 -0.01679 0.00041
55 0.00191 -0.00045 -0.05263 -0.00053 -0.00043 0.00087
56 0.00055 -0.00012 -0.01208 0.00007 -0.00006 0.00010
57 0.00144 -0.00027 -0.02390 0.00015 0.00003 0.00012
58 -0.00005 -0.00002 -0.00022 0.01145 0.00020 -0.00007
59 0.00003 -0.00002 0.00024 -0.02771 -0.00047 0.00002
60 0.00005 -0.00007 -0.00008 -0.05219 -0.00094 0.00015
61 -0.00348 0.00225 -0.01493 -0.00152 -0.02296 -0.83637
62 -0.00003 -0.00016 -0.00085 -0.00007 -0.00193 -0.07325
63 -0.00113 0.00045 -0.00722 -0.00065 -0.01303 -0.47906
64 0.06818 -0.01409 0.03511 -0.00105 0.00040 -0.00695
65 0.05665 -0.01171 0.03173 -0.00071 0.00059 -0.00370
66 0.04691 -0.00956 0.02576 -0.00064 0.00054 -0.00375
67 -0.00212 0.00170 0.00102 0.00020 -0.00000 0.00027
68 0.03706 -0.20014 0.00275 0.00029 0.00244 -0.00073
69 0.17018 -0.90837 0.01153 0.00119 0.01101 -0.00319
70 0.71004 0.17959 0.01974 0.00123 -0.00731 -0.00220
71 0.08266 0.02188 0.00233 0.00014 -0.00074 -0.00033
72 -0.41807 -0.10166 -0.01155 -0.00070 0.00489 0.00122
73 0.35486 -0.02216 0.01494 0.00133 -0.00828 -0.00087
74 0.13086 -0.00786 0.00537 0.00046 -0.00339 -0.00041
75 0.20416 -0.01081 0.00814 0.00076 -0.00628 -0.00036
76 0.00865 0.01152 -0.00535 -0.01518 0.88489 -0.02409
77 0.00331 0.00277 -0.00173 -0.00485 0.28580 -0.00780
78 0.00527 -0.00010 -0.00173 -0.00435 0.26393 -0.00746
79 -0.03011 0.00770 0.81174 0.00507 0.00473 -0.01327
80 -0.00751 0.00161 0.20688 0.00158 0.00122 -0.00382
81 -0.01626 0.00301 0.47607 0.00277 0.00313 -0.00892
82 -0.00046 0.00036 -0.00209 -0.18470 -0.00342 0.00139
83 -0.00032 -0.00006 0.00025 0.44397 0.00770 -0.00166
84 -0.00176 0.00117 -0.00823 0.83853 0.01407 -0.00110
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -97.931 || -0.200 -0.050 0.102
2 -49.715 || 0.006 0.165 0.013
3 -39.461 || -0.081 0.080 -0.119
4 -8.930 || 0.147 -0.180 0.005
5 33.907 || 0.035 -0.008 -0.038
6 48.962 || 0.059 -0.276 0.084
7 59.061 || 0.104 -0.215 -0.463
8 70.015 || -0.016 -0.009 0.156
9 105.749 || 0.072 0.068 0.116
10 113.123 || 0.037 0.011 0.249
11 164.668 || 0.145 -0.226 -0.046
12 178.259 || -0.155 -0.314 -0.527
13 201.592 || -0.008 -0.018 0.195
14 224.600 || 0.283 -0.298 -0.444
15 259.715 || -0.616 -0.084 0.595
16 265.941 || 0.862 0.586 0.155
17 269.672 || -0.286 -0.788 -0.326
18 280.046 || -0.532 -0.202 0.384
19 307.812 || 0.054 -1.117 -0.060
20 330.474 || 0.041 0.455 0.119
21 361.459 || -0.361 0.122 -0.387
22 385.793 || 0.789 -1.096 0.156
23 394.888 || 0.590 0.222 -0.441
24 403.541 || -0.211 -0.532 0.080
25 434.815 || -1.053 0.275 -0.571
26 462.434 || 0.386 -0.022 0.227
27 472.530 || 0.499 -0.001 0.567
28 486.072 || -0.777 0.043 0.326
29 505.956 || -0.792 0.111 0.221
30 512.625 || 0.321 -0.215 -0.174
31 541.430 || 0.879 -0.154 -0.422
32 584.925 || -0.463 0.045 -0.374
33 616.672 || 0.630 -0.378 0.029
34 627.492 || 0.949 -0.548 0.462
35 639.991 || -1.042 1.138 0.451
36 645.285 || -0.186 -0.057 -0.102
37 676.344 || 0.288 -0.303 -0.181
38 701.406 || 0.754 -1.241 0.603
39 711.404 || -1.115 0.093 -0.344
40 750.962 || -0.251 0.566 0.200
41 763.081 || 0.311 -1.046 0.745
42 790.676 || 0.593 0.198 0.934
43 818.308 || 0.197 -0.541 0.083
44 821.669 || 0.074 -0.140 0.085
45 844.246 || 0.283 -1.305 0.391
46 894.420 || -0.003 0.579 0.586
47 942.805 || -0.074 0.034 -0.050
48 967.327 || 0.114 -0.878 -1.953
49 1011.643 || -1.157 0.360 -0.184
50 1065.488 || 0.188 1.281 1.768
51 1092.398 || 1.041 -0.092 0.962
52 1102.944 || -1.196 -0.073 -0.519
53 1151.585 || -1.610 0.357 0.838
54 1176.252 || -0.247 -0.378 -0.960
55 1180.545 || 0.662 0.751 0.036
56 1203.217 || 0.240 -0.788 -3.074
57 1222.379 || -0.630 0.032 0.562
58 1234.273 || 0.119 -0.370 -1.184
59 1270.527 || -0.428 -0.247 -0.289
60 1281.128 || -0.291 -0.385 -0.454
61 1300.460 || -1.137 -0.795 -1.535
62 1322.763 || 1.496 -0.098 -0.342
63 1349.278 || -0.437 -0.156 -0.031
64 1358.044 || -0.098 -0.074 -0.193
65 1384.806 || -0.098 0.513 2.167
66 1404.993 || 0.409 0.408 0.843
67 1454.007 || -0.748 -0.312 -0.070
68 1484.658 || 1.285 0.337 0.149
69 1494.843 || 0.517 0.529 1.988
70 1535.976 || 2.250 -0.351 -1.653
71 1571.408 || -0.892 -0.657 -2.103
72 1582.254 || -0.268 -0.265 0.874
73 1604.787 || -0.088 -0.481 -2.006
74 1627.732 || -0.407 -0.295 -1.308
75 1643.825 || -2.083 -0.608 -1.260
76 2983.211 || 0.682 0.441 -0.931
77 3136.673 || -0.247 -0.191 -0.431
78 3141.563 || 0.236 0.035 -0.846
79 3177.224 || -0.220 0.200 0.810
80 3201.847 || -0.431 -0.119 -0.122
81 3346.411 || 1.741 1.134 2.118
82 3746.303 || 0.447 0.128 0.342
83 3795.223 || 0.164 0.405 1.421
84 3815.994 || -0.176 0.137 0.784
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -97.931 || 0.002299 0.053 2.241 0.356
2 -49.715 || 0.001196 0.028 1.166 0.185
3 -39.461 || 0.001171 0.027 1.142 0.181
4 -8.930 || 0.002332 0.054 2.274 0.361
5 33.907 || 0.000117 0.003 0.114 0.018
6 48.962 || 0.003760 0.087 3.666 0.582
7 59.061 || 0.011764 0.271 11.468 1.821
8 70.015 || 0.001065 0.025 1.038 0.165
9 105.749 || 0.001004 0.023 0.979 0.155
10 113.123 || 0.002762 0.064 2.693 0.428
11 164.668 || 0.003212 0.074 3.131 0.497
12 178.259 || 0.017372 0.401 16.935 2.689
13 201.592 || 0.001662 0.038 1.620 0.257
14 224.600 || 0.015868 0.366 15.469 2.456
15 259.715 || 0.032093 0.740 31.286 4.967
16 265.941 || 0.048154 1.111 46.943 7.453
17 269.672 || 0.035098 0.810 34.215 5.432
18 280.046 || 0.020413 0.471 19.900 3.160
19 307.812 || 0.054337 1.254 52.971 8.410
20 330.474 || 0.009655 0.223 9.412 1.494
21 361.459 || 0.012779 0.295 12.458 1.978
22 385.793 || 0.080143 1.849 78.127 12.405
23 394.888 || 0.025665 0.592 25.019 3.972
24 403.541 || 0.014455 0.333 14.092 2.237
25 434.815 || 0.065514 1.511 63.867 10.140
26 462.434 || 0.008700 0.201 8.482 1.347
27 472.530 || 0.024715 0.570 24.093 3.825
28 486.072 || 0.030816 0.711 30.041 4.770
29 505.956 || 0.029856 0.689 29.105 4.621
30 512.625 || 0.007791 0.180 7.595 1.206
31 541.430 || 0.042263 0.975 41.200 6.541
32 584.925 || 0.015431 0.356 15.043 2.388
33 616.672 || 0.023444 0.541 22.854 3.629
34 627.492 || 0.061308 1.414 59.766 9.489
35 639.991 || 0.112003 2.584 109.186 17.336
36 645.285 || 0.002097 0.048 2.045 0.325
37 676.344 || 0.008998 0.208 8.771 1.393
38 701.406 || 0.107222 2.474 104.526 16.596
39 711.404 || 0.059430 1.371 57.936 9.199
40 750.962 || 0.018345 0.423 17.884 2.840
41 763.081 || 0.075698 1.746 73.795 11.717
42 790.676 || 0.054780 1.264 53.402 8.479
43 818.308 || 0.014669 0.338 14.300 2.270
44 821.669 || 0.001395 0.032 1.359 0.216
45 844.246 || 0.083922 1.936 81.811 12.989
46 894.420 || 0.029416 0.679 28.677 4.553
47 942.805 || 0.000398 0.009 0.388 0.062
48 967.327 || 0.199216 4.596 194.206 30.835
49 1011.643 || 0.065137 1.503 63.498 10.082
50 1065.488 || 0.208097 4.801 202.863 32.209
51 1092.398 || 0.087468 2.018 85.268 13.538
52 1102.944 || 0.073949 1.706 72.089 11.446
53 1151.585 || 0.148285 3.421 144.556 22.952
54 1176.252 || 0.048761 1.125 47.535 7.547
55 1180.545 || 0.043456 1.003 42.363 6.726
56 1203.217 || 0.439094 10.130 428.050 67.963
57 1222.379 || 0.030939 0.714 30.161 4.789
58 1234.273 || 0.067270 1.552 65.578 10.412
59 1270.527 || 0.014193 0.327 13.836 2.197
60 1281.128 || 0.019029 0.439 18.550 2.945
61 1300.460 || 0.185635 4.283 180.966 28.733
62 1322.763 || 0.102414 2.363 99.838 15.852
63 1349.278 || 0.009358 0.216 9.122 1.448
64 1358.044 || 0.002280 0.053 2.222 0.353
65 1384.806 || 0.215392 4.969 209.975 33.338
66 1404.993 || 0.045261 1.044 44.123 7.006
67 1454.007 || 0.028677 0.662 27.956 4.439
68 1484.658 || 0.077486 1.788 75.537 11.993
69 1494.843 || 0.194965 4.498 190.061 30.177
70 1535.976 || 0.343290 7.920 334.656 53.135
71 1571.408 || 0.244914 5.650 238.755 37.908
72 1582.254 || 0.039282 0.906 38.294 6.080
73 1604.787 || 0.184750 4.262 180.104 28.596
74 1627.732 || 0.085081 1.963 82.942 13.169
75 1643.825 || 0.273025 6.299 266.158 42.259
76 2983.211 || 0.066088 1.525 64.426 10.229
77 3136.673 || 0.012271 0.283 11.962 1.899
78 3141.563 || 0.033506 0.773 32.664 5.186
79 3177.224 || 0.032257 0.744 31.446 4.993
80 3201.847 || 0.009304 0.215 9.070 1.440
81 3346.411 || 0.381378 8.799 371.786 59.030
82 3746.303 || 0.014434 0.333 14.071 2.234
83 3795.223 || 0.095734 2.209 93.327 14.818
84 3815.994 || 0.028782 0.664 28.058 4.455
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.8163D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.23441D+01
2 5.62367D-01 4.43707D+00
3 9.09928D+00 7.52447D+00 2.56737D+01
4 -7.91996D+00 8.68500D-01 4.17402D+00 5.60260D+01
5 -1.01527D-01 -4.91569D+00 -5.04136D+00 1.11081D+01 2.06720D+01
6 6.35403D-01 -4.67851D+00 -1.53331D+01 -1.37511D+00 1.46918D+01 4.76309D+01
7 -4.50817D-01 2.99234D-01 7.92072D-01 -2.44891D+01 -2.38824D+00 8.71329D+00 5.32861D+01
8 1.31797D+00 3.11809D-01 -1.25362D+00 -3.07408D+00 -5.73146D+00 -1.48155D+00 1.09758D+01 2.46785D+01
9 3.15370D+00 -5.31567D-01 -2.34959D+00 4.60871D+00 -2.32777D+00 -1.11883D+01 -6.63439D+00 1.82462D+01 3.74580D+01
10 -1.94851D-01 -8.72776D-02 1.32393D-01 3.54992D-01 1.47439D+00 2.23226D+00 -8.95555D+00 -5.37257D-01 2.84595D+00 4.03933D+01
11 -4.14266D-01 5.48995D-01 2.45760D-01 1.58795D+00 3.57772D-01 2.80127D-01 -6.12094D-01 -8.48038D+00 -5.09491D+00 1.26172D+01
12 3.87309D-03 -8.20903D-02 2.90087D-01 3.26692D+00 6.01057D-01 -1.13533D+00 2.18102D+00 -6.80721D+00 -1.55600D+01 -6.53555D+00
13 8.30895D-03 -1.09432D-01 -2.48160D-01 -1.11059D-01 -4.19447D-01 7.82677D-01 -1.74761D+00 2.03571D-01 2.36379D+00 -4.53135D+01
14 2.99963D-01 -2.45641D-01 -3.06659D-01 -1.21890D+00 3.37518D-01 -3.77985D-01 4.30978D+00 2.62155D+00 -3.28608D+00 -2.64165D+01
15 3.45273D-01 -1.03543D-01 -2.67204D-02 -5.78340D-01 -3.99315D-01 -1.72450D+00 6.65365D+00 2.27871D+00 -3.71650D+00 2.45470D+01
16 -1.23127D-01 -1.16713D-01 -2.88144D-01 2.17782D-01 7.84494D-02 -3.27163D-01 9.18420D-01 2.87186D-01 6.37139D-01 -1.42247D+01
17 4.54492D-03 -9.65216D-02 9.95090D-03 -1.34905D-01 1.28016D-01 -1.92779D-01 1.65185D-01 -7.64220D-01 -6.95807D-01 -2.45078D+00
18 1.32637D-02 9.54540D-02 1.07809D-01 -1.03734D+00 -4.23587D-01 -2.68135D-01 -6.45114D-01 -5.29902D-01 -1.92312D+00 -4.68764D+00
19 -2.75070D-01 -1.98209D-01 -1.06163D-01 -7.20792D-01 -9.54942D-01 -1.71004D+00 2.05487D-01 3.44434D-02 -1.21116D+00 -2.49812D+00
20 -5.08952D-02 1.68549D-01 -2.65360D-01 -1.11233D+00 -3.33929D-01 -1.75499D+00 1.93646D-01 -7.28394D-02 -2.41371D-01 -4.56398D-01
21 1.68660D-01 -1.38348D-01 -2.22484D-01 -2.26786D+00 -1.33162D+00 -2.07727D+00 1.21569D+00 3.05502D-01 -2.64759D-01 -9.72437D-02
22 7.08513D-01 2.12659D-01 2.39576D-01 -1.72389D+01 -7.32184D+00 -1.00246D+01 -5.30217D+00 -1.68917D+00 1.06745D+00 -2.35392D-01
23 -8.31539D-01 -1.13747D-01 -1.20409D+00 -5.60919D+00 -8.78828D+00 -6.19580D+00 -2.34052D+00 5.83576D-01 5.64715D-01 -5.93337D-01
24 -2.03041D+00 -1.62402D+00 -2.46655D+00 -5.34907D+00 -5.24979D+00 -1.43573D+01 -1.63549D+00 -2.66789D-02 2.21810D+00 -1.19306D+00
25 -1.84288D-03 1.38715D-01 3.32200D-02 -3.58850D+00 -5.08054D-01 2.19520D+00 6.67356D-01 -2.09436D-02 -4.58505D-01 3.96097D-01
26 -5.22750D-02 -1.25258D-01 2.22652D-01 -1.23513D+00 -1.31350D-01 1.03271D+00 1.77818D-01 1.39659D-01 -1.13527D-01 2.40689D-01
27 -1.40688D-01 1.24683D-01 6.80200D-02 -6.99288D-01 1.45097D-01 1.27656D+00 -2.90113D-01 -2.04349D-01 -6.63862D-02 1.21869D-01
28 1.75297D-01 5.51747D-02 5.78258D-02 -4.45224D-01 6.77841D-02 1.82390D-01 8.02491D-02 -1.39704D-01 -2.76236D-01 -2.70409D-01
29 1.03395D-01 -4.50525D-02 -1.23002D-02 -1.66294D-01 -7.43757D-02 -4.21266D-01 -2.27652D-01 -3.71244D-02 -4.10594D-02 -1.37542D-01
30 -3.36165D-02 6.37904D-02 1.58535D-01 -5.38026D-01 -3.53825D-01 -8.18206D-01 3.54839D-01 6.56603D-02 -3.38919D-01 -4.37210D-01
31 2.44202D-02 -3.65334D-02 -1.04099D-01 3.56742D-01 4.65890D-02 1.28159D-01 -3.09987D-01 -4.20231D-02 2.12106D-01 1.72922D-01
32 1.14993D-02 2.96557D-03 -3.92258D-02 -3.42691D-02 1.20933D-01 -4.43964D-02 -8.97482D-02 -2.28670D-02 5.13369D-02 3.33900D-02
33 1.80083D-02 5.62105D-03 -5.38639D-03 2.29019D-02 3.36889D-03 5.75133D-02 -1.21871D-01 -4.56187D-02 -4.02677D-03 -1.53054D-02
34 2.91589D-02 -2.60609D-02 -5.40926D-02 -3.80187D-03 3.18394D-02 2.61172D-02 -1.35506D-02 -2.69124D-02 -8.72581D-02 -2.97234D-02
35 -1.22713D-02 7.71404D-03 2.91651D-02 -1.78993D-01 -5.89537D-03 9.67458D-02 2.04998D-01 3.05367D-02 -1.10238D-01 -2.07458D-02
36 -3.85587D-02 3.59042D-02 1.71283D-01 -8.38587D-01 -2.03063D-01 5.81945D-02 6.99472D-01 1.40868D-01 -2.92167D-01 -1.28530D-01
37 7.87241D-03 -2.14363D-02 -6.17438D-02 -2.22855D-01 -1.04878D-01 -8.09112D-02 1.58740D-01 4.13077D-02 -8.74605D-02 3.77722D-02
38 -1.88000D-02 -8.75843D-03 -1.30429D-02 1.81948D-01 7.95010D-02 8.52496D-02 -3.05679D-02 2.00674D-03 1.90576D-02 3.07543D-02
39 1.10673D-02 -5.97991D-02 -1.51334D-01 7.28995D-01 2.22146D-01 9.41539D-02 -5.10918D-01 -8.82566D-02 2.85134D-01 1.37952D-01
40 2.92789D-02 1.10141D-02 2.83039D-02 4.30910D-01 1.28533D-01 2.54126D-02 -4.17031D-01 -1.14934D-01 2.49194D-01 -5.99540D-02
41 1.89242D-02 1.12331D-02 1.99006D-02 2.21190D-02 3.34481D-02 3.16857D-02 -4.09692D-02 -1.26677D-02 8.35718D-02 -1.93707D-02
42 -1.83045D-02 5.18898D-02 8.33031D-02 -1.00492D-01 -3.30569D-02 6.75894D-04 1.42029D-01 2.53946D-02 -4.24877D-02 -1.11766D-01
43 1.35247D-02 -2.12462D-02 -2.47803D-02 -7.94888D-01 -3.51275D-01 -3.74129D-01 5.56006D-01 1.37586D-01 -3.16159D-01 -3.74659D-02
44 7.54653D-03 -1.68699D-03 -3.48182D-02 -2.10208D-01 -1.56562D-01 -7.24394D-02 7.85463D-02 1.60108D-02 -3.10093D-02 5.74294D-02
45 5.27880D-02 -2.62261D-02 -1.01764D-01 6.16394D-01 2.42899D-01 2.48541D-01 -3.28614D-01 -1.94374D-02 4.04700D-01 2.26542D-01
46 -2.01869D-02 1.46593D-01 2.44083D-01 1.38883D+00 5.68497D-01 6.39147D-01 -9.05347D-01 -1.64546D-01 8.60440D-01 -3.45395D-01
47 -4.47388D-02 1.03214D-01 3.27259D-02 3.55359D-01 2.00240D-01 -2.29478D-01 -3.59527D-01 -1.09981D-01 2.62285D-01 -1.41821D-01
48 -1.32770D-01 2.52219D-03 5.18493D-02 8.28305D-01 5.72411D-02 -4.47577D-01 -2.05903D-02 8.09383D-02 3.45891D-01 7.60111D-02
49 -6.39294D-03 -4.22112D-02 -8.76981D-02 9.14857D-02 -1.84449D-02 -1.69198D-01 -1.16547D-02 2.24435D-03 -4.06837D-02 -3.29848D-02
50 -9.87207D-03 -4.89305D-02 -2.50937D-02 -1.05582D-02 -6.55311D-03 2.16182D-01 1.77282D-01 9.32695D-02 -5.07668D-02 1.11509D-01
51 1.62965D-04 -1.01080D-01 -1.21438D-01 -5.03593D-01 -1.13129D-01 -8.73279D-03 1.38374D-01 -4.38686D-02 -2.34219D-01 1.80068D-01
52 1.79074D-02 -1.19912D-02 -3.67532D-02 -5.56811D-02 -5.30364D-02 -1.19117D-01 -6.89400D-02 -1.71654D-02 1.81845D-03 -4.25213D-03
53 6.96577D-03 -1.04372D-02 -2.25214D-02 7.87847D-02 -1.40446D-02 -8.01377D-02 -8.40964D-02 -1.46496D-02 -1.66004D-03 1.10081D-02
54 1.92791D-03 -2.86871D-02 -5.27107D-02 1.36878D-01 -2.33332D-02 -1.58145D-01 -2.47433D-01 -7.67083D-02 3.96237D-02 1.71131D-02
55 9.81968D-02 2.42496D-02 3.25921D-02 -4.27072D-01 -1.59267D-01 -1.45579D-01 -1.30963D-01 -6.42206D-02 -3.31890D-01 5.27470D-01
56 1.06364D-02 -4.16160D-02 -1.24394D-01 2.93168D-01 3.75300D-02 9.63266D-02 -4.98577D-01 1.87942D-01 8.94468D-02 1.12825D-01
57 3.36194D-02 -2.03495D-01 -4.81120D-01 1.79506D+00 6.11178D-01 4.37185D-01 -1.41342D+00 -1.62879D-01 8.16484D-01 4.56502D-01
58 3.70400D-03 3.15149D-03 7.78448D-02 -1.69413D-01 1.45120D-03 -1.33026D-01 9.78183D-02 1.34924D+00 8.49263D-01 -2.10857D+00
59 2.80687D-02 1.26828D-02 -7.69307D-02 -8.19783D-01 -2.44879D-01 2.72380D-01 1.46768D+00 -1.51537D+00 -1.69137D+00 -1.74267D+00
60 -5.42470D-04 4.91630D-02 -1.90333D-02 -5.88145D-01 -3.76397D-01 2.77284D-02 1.21105D+00 -1.41367D+00 4.81340D-01 8.32392D-01
61 -1.01841D+02 -6.87823D+00 -5.32266D+01 2.51188D+00 -6.28789D-02 2.33066D-01 -1.35648D-01 6.48777D-01 9.89827D-01 -8.98887D-01
62 -2.68034D+00 -2.06714D+00 -4.54421D+00 -4.66728D+00 -1.55001D+00 -4.36862D+00 6.34345D-01 1.22564D-02 6.43205D-01 -1.67218D-01
63 -4.16733D+01 -6.69775D+00 -3.31722D+01 -1.19751D+01 -2.33567D+00 -8.34787D+00 2.84868D-01 5.25640D-01 7.61657D-01 -2.09378D-01
64 2.15432D-01 6.65999D-01 -1.76473D-01 -5.78848D+00 -4.90619D+00 -4.50440D+00 -4.96572D+01 -3.21533D+01 -2.22801D+01 1.98658D+00
65 2.97353D-01 -5.47578D-01 6.72128D-01 3.82289D-01 -9.12899D-02 -5.23666D-01 -3.25429D+01 -3.31551D+01 -2.47491D+01 -3.53895D+00
66 -4.80834D-01 1.11658D+00 9.23828D-01 1.38130D+00 1.28261D+00 1.78249D+00 -2.13395D+01 -2.43709D+01 -2.95809D+01 -5.59931D+00
67 1.00188D-01 -3.69929D-02 -2.03663D-01 -4.93053D-03 -5.63326D-02 -2.38746D-01 -3.54858D-01 -9.86224D-02 9.70300D-02 1.54223D-02
68 3.04190D-02 -4.23756D-02 -3.69188D-03 -3.18237D-03 -2.11569D-02 -9.02306D-02 -7.25585D-02 -4.79163D-02 2.21132D-02 -4.18821D-03
69 -8.06411D-02 6.55643D-02 1.39935D-01 -3.40852D-02 -7.84386D-02 -4.87170D-02 1.86243D-01 1.04139D-02 -3.60053D-02 -7.53311D-02
70 2.08882D-02 -7.54633D-02 -8.73913D-02 1.07429D-01 3.43929D-01 8.97562D-01 3.67111D-01 1.52449D-01 -6.82034D-02 3.05729D-01
71 3.67155D-03 -2.95230D-02 -2.66322D-02 1.99988D-02 -1.39162D-02 2.79820D-01 1.00714D-01 3.07912D-02 -3.11006D-02 1.00881D-01
72 5.55991D-02 1.43018D-02 -7.07277D-02 -2.46189D-01 -2.20824D-01 -6.25780D-01 -3.03216D-01 -1.22670D-01 8.32904D-02 -1.41274D-01
73 4.74557D-02 -5.16341D-02 -5.10724D-02 2.42480D-01 2.03810D-01 5.06021D-01 1.14611D-01 1.12128D-01 5.23776D-02 2.53966D-01
74 6.70732D-03 -2.93414D-02 -3.08571D-02 1.32196D-01 1.32476D-01 2.97404D-01 9.07664D-02 7.39274D-02 1.42315D-02 1.52311D-01
75 3.62266D-02 -4.43132D-02 -6.42032D-02 1.73738D-01 1.75330D-01 4.08723D-01 1.15302D-01 8.19231D-02 6.20107D-02 2.20176D-01
76 1.80698D-02 4.04835D-03 1.76198D-02 1.19065D-01 3.80767D-03 3.14705D-03 -8.03483D-02 -7.04542D-03 5.63988D-02 2.21945D-02
77 2.79892D-03 4.69612D-03 1.07905D-02 8.70867D-02 4.84227D-02 1.23182D-01 5.32375D-02 4.06620D-02 9.02924D-03 1.93499D-02
78 -2.35214D-03 2.18561D-02 6.85314D-02 -1.19658D-01 8.47884D-02 3.61186D-01 3.54063D-01 1.06157D-01 -5.60266D-02 3.95041D-02
79 -3.45457D-01 1.34782D-01 5.45462D-01 -1.42331D+00 -2.03472D-01 6.55445D-01 1.92196D+00 1.29086D-01 -1.11265D+00 2.89919D-01
80 -1.10438D-01 -5.71315D-03 1.73534D-01 -1.38241D-01 1.23832D-01 2.50990D-01 3.00313D-01 3.26281D-01 -7.12442D-02 -1.36616D-01
81 -2.80048D-01 1.09391D-01 4.44967D-01 -7.07712D-01 1.62265D-01 1.30804D+00 1.14286D+00 1.31314D-01 -7.06330D-01 9.97653D-01
82 7.02608D-02 -8.56251D-02 -2.50055D-01 1.15283D+00 2.15867D-01 -6.40724D-01 -1.94922D+00 1.16010D+00 8.11190D-01 -3.67845D-01
83 1.01907D-02 3.25616D-02 1.54790D-01 -7.45417D-01 -3.85287D-01 3.83793D-01 1.91600D+00 -1.50528D+00 -2.60534D-01 1.37567D+00
84 2.88234D-02 -6.41688D-02 1.02404D-01 -1.34721D-01 9.90284D-02 2.84142D-01 3.82215D-01 -1.14910D-01 1.23563D-01 -1.85209D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 2.52852D+01
12 4.45143D+00 4.61506D+01
13 -2.56455D+01 2.42075D+01 1.79450D+02
14 -2.85783D+01 1.66363D+01 8.61226D+01 1.25060D+02
15 1.66475D+01 -3.33851D+01 -9.31645D+01 -6.92379D+01 1.24346D+02
16 -4.05054D+00 -3.77407D+00 -7.81827D+00 -1.66176D+00 -3.91532D+00 5.67473D+01
17 -5.52227D+00 -3.32358D-01 -3.83178D+00 5.05742D-02 -2.46333D+00 4.05409D+00 1.27369D+01
18 -1.24967D+00 -9.91581D+00 4.14655D+00 1.41303D+00 2.74932D+00 -3.41132D+00 6.33525D+00 4.79851D+01
19 -1.91748D-01 3.47638D-01 6.00008D-02 -5.93351D-01 -6.70004D-01 -2.50263D+01 -1.48387D+00 5.34771D+00 5.34953D+01
20 3.87614D-01 2.18125D-01 -9.77901D-01 -3.76274D-02 -2.89146D-01 -1.50686D+00 -5.06516D+00 -7.64018D-01 6.47250D+00 1.42992D+01
21 -3.73035D-02 2.17909D+00 -1.41245D+00 -3.55573D-01 -6.48907D-01 5.71389D+00 -1.23302D+00 -1.29656D+01 -4.31933D+00 1.07607D+01
22 -7.58169D-01 -1.41005D+00 1.98016D-01 5.74597D-01 2.64761D-01 -9.85430D-01 7.65009D-01 4.01062D+00 -7.42940D+00 -4.07628D-01
23 -2.67018D-01 -1.05260D+00 2.82031D-01 6.69114D-02 4.25468D-02 7.76624D-01 1.29902D+00 7.66718D-01 -6.82895D-01 -5.12272D+00
24 -3.59039D-01 -1.45416D+00 4.49980D-01 2.54319D-01 7.76054D-02 2.77677D+00 1.77785D-01 1.53586D-01 1.66582D+00 -5.00704D+00
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79 -9.28899D-02 2.72061D-01 2.86355D-01 -5.43429D-01 -2.37009D+00 1.23102D+00 2.66411D+00 1.11996D+01 3.62972D+00 -3.71363D-01
80 -6.17950D-02 -1.54176D-01 3.13282D-03 2.78193D-01 -6.96375D-01 5.05446D-01 9.21418D-01 1.81469D+00 7.17605D-01 -2.87672D+00
81 3.21547D-02 4.85370D-02 -7.07047D-01 -5.01024D-01 -6.29390D-01 2.90129D+00 2.27058D-01 -4.02186D-01 -1.64845D+00 -1.90637D-01
82 -6.39777D-03 1.50008D-01 6.70951D-01 1.96492D-01 1.38100D-01 -5.57578D-01 5.18961D-03 3.84309D-01 1.38102D-01 -1.76902D-02
83 -6.57038D-02 -2.54527D-01 -4.64750D-01 -1.85960D-01 -2.20933D-01 3.73624D-01 2.74032D-03 -2.62358D-01 -1.43700D-01 -7.26231D-02
84 -5.52872D-02 -1.15934D-01 2.68837D-02 -6.38507D-02 -1.85074D-01 -7.62388D-02 -1.13855D-01 -6.06669D-02 3.86151D-02 2.50867D-02
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 3.89051D+01
52 -7.69974D-02 3.44984D+01
53 -1.23254D-01 9.46648D+00 5.55549D+00
54 5.00959D-01 5.06601D+00 6.47298D+00 2.56576D+01
55 6.62298D-01 -4.05278D-02 -1.10063D-02 -4.16593D-02 2.95028D+01
56 4.85284D-01 -5.47688D-03 1.29589D-02 3.66746D-02 4.72629D+00 3.94011D+00
57 1.65809D+00 -3.62520D-02 2.33828D-02 1.20763D-01 4.80687D+00 5.44779D+00 2.50805D+01
58 -6.30573D-02 -1.85106D-02 -1.69862D-02 -6.06657D-02 -1.34020D-03 3.89749D-02 1.61809D-01 4.68375D+00
59 2.00404D-01 -4.04437D-03 2.37648D-02 6.72165D-02 -1.51774D-01 1.00899D-02 2.67739D-01 -4.88691D+00 1.31168D+01
60 -1.40801D-02 -1.47502D-02 -2.18120D-03 -2.13341D-02 3.53746D-02 2.95297D-02 2.81367D-01 -3.49456D+00 9.74833D+00 2.95353D+01
61 -2.88460D-01 -3.49097D-02 -3.62491D-02 -3.01517D-02 -2.24463D-01 3.98048D-02 -1.17010D-02 8.73246D-02 -1.02157D-02 1.57387D-02
62 2.15345D-01 1.63357D-03 -1.26030D-02 2.93233D-02 -2.76134D-01 4.13335D-02 4.43433D-01 -7.01944D-03 -1.54395D-02 -1.47914D-01
63 6.03498D-01 -7.58114D-03 -1.69237D-02 8.38168D-02 -3.86492D-01 2.14408D-02 4.25508D-01 2.88841D-02 8.63162D-02 -1.61016D-01
64 9.75044D-01 1.51784D-02 -1.16137D-02 5.58616D-03 -4.09613D-01 1.11987D-01 6.32441D-01 1.98490D-01 -9.73413D-02 -1.31840D-01
65 7.16111D-01 5.19476D-03 -2.08063D-02 1.69369D-03 -4.85049D-01 -3.94061D-01 3.32863D-01 3.50312D-01 -5.36015D-01 -3.01651D-02
66 6.74162D-01 -4.44594D-02 -2.94416D-02 2.04947D-02 -9.45057D-01 4.25673D-02 3.20519D-01 1.00481D-01 1.03018D-02 -2.35225D-01
67 -6.43724D-02 4.38121D-02 3.08698D-02 -8.94411D-02 9.37002D-02 -3.41438D-02 -2.30772D-01 4.14607D-03 2.51245D-02 5.02629D-02
68 1.59488D-01 2.64415D-02 -1.25864D-01 1.96072D-01 -1.73442D-02 -5.03698D-05 -5.17363D-02 3.23226D-02 -2.59981D-02 -3.65215D-02
69 4.95185D-01 -3.12725D-02 1.19451D-01 6.51243D-01 -1.21536D-01 -4.88807D-03 1.06349D-01 3.27856D-02 -1.31064D-02 -3.79909D-02
70 -7.37407D-03 -9.17766D-02 -1.08583D-01 -4.01296D-01 -1.14460D-01 4.14956D-02 2.71861D-01 -2.87642D-02 4.46441D-02 -4.74345D-02
71 7.17921D-02 8.18065D-02 -5.36226D-02 -1.66847D-01 -2.69785D-02 1.80416D-02 6.63113D-02 8.47133D-03 -1.02891D-02 -3.65529D-02
72 -5.94275D-02 3.88289D-01 -2.01628D-02 -2.06957D-01 1.06206D-01 -1.52401D-02 -2.13989D-01 1.80505D-02 -2.98626D-03 4.57266D-02
73 1.55028D-01 2.77633D-01 3.03879D-01 -3.07477D-01 5.78476D-03 -2.08524D-02 -5.45761D-02 -8.99972D-03 4.39415D-02 -8.51840D-03
74 1.14397D-01 4.10873D-01 -9.75606D-01 3.79858D-01 -1.00831D-04 6.05988D-03 4.62121D-02 -2.55335D-02 2.31040D-02 -5.98491D-04
75 -3.74616D-02 2.62059D-01 4.21543D-01 8.75893D-01 2.80542D-02 4.00270D-02 1.18771D-01 -4.33523D-02 7.21706D-02 -1.57617D-02
76 5.81615D-01 -1.08678D+02 -3.41188D+01 -2.95800D+01 -2.75652D-01 -6.09307D-02 -2.38635D-02 4.16731D-02 7.09390D-03 -1.02017D-01
77 3.55408D-01 -3.13542D+01 -1.18304D+01 -1.06535D+01 -1.13918D-01 -2.42010D-02 5.10826D-02 2.08122D-03 -1.03874D-02 -8.35926D-03
78 6.93792D-01 -1.71955D+01 -7.60968D+00 -1.55848D+01 -1.85109D-01 5.65417D-03 1.51001D-01 5.93269D-02 -5.43528D-02 -8.43619D-02
79 -6.64382D+00 -3.07924D-02 -8.16968D-02 -2.79229D-01 -8.16353D+01 -1.64367D+01 -2.98276D+01 -2.07958D-01 7.25035D-02 -6.54568D-01
80 -1.15482D+00 -1.96955D-02 -3.58498D-02 -5.18254D-02 -1.53747D+01 -8.81767D+00 -8.12172D+00 -4.13306D-02 -6.53319D-02 -2.44101D-01
81 -2.47822D+00 -5.17369D-02 -7.67575D-02 -1.62289D-02 -2.56737D+01 -7.66730D+00 -2.41075D+01 1.76727D-02 -9.11605D-02 -3.02522D-01
82 -3.67650D-01 -3.79228D-02 -1.34597D-02 -1.32730D-01 7.45844D-01 -2.95339D-01 -1.45243D+00 -6.17860D+00 1.21748D+01 1.47152D+01
83 4.63272D-02 -4.49286D-02 -8.58123D-03 3.38404D-02 -7.54156D-01 1.35111D-01 7.44748D-01 1.27021D+01 -2.90727D+01 -3.95618D+01
84 -2.08609D-01 -7.41236D-02 -3.32923D-02 -3.85936D-02 -4.76560D-02 9.24923D-02 -3.41486D-01 1.90678D+01 -4.74397D+01 -9.87473D+01
61 62 63 64 65 66 67 68 69 70
----- ----- ----- ----- -----
61 3.99800D+02
62 2.55978D+01 1.32272D+01
63 2.02627D+02 3.49057D+01 1.64979D+02
64 7.64823D-01 -4.35289D-01 2.10399D+00 1.87304D+02
65 -6.53831D-01 8.86436D-01 1.68754D+00 1.23031D+02 1.19859D+02
66 4.79569D-01 -2.71611D-01 4.48693D-01 8.54063D+01 9.45161D+01 1.07930D+02
67 -1.85110D-01 -9.05912D-02 -2.28611D-01 -1.09215D-01 -2.14232D-01 -2.06517D-01 5.29940D+01
68 7.24947D-02 8.82217D-02 7.89167D-02 7.23769D-02 7.99911D-02 -1.31376D-02 7.04438D+00 3.93178D+01
69 4.24456D-01 1.59126D-01 3.61846D-01 2.99387D-01 2.25526D-01 1.17860D-01 -2.20208D+00 7.04210D+01 3.43296D+02
70 2.00071D-01 1.36000D-01 2.15781D-01 6.71380D-01 4.96143D-01 4.88609D-01 1.02243D+00 1.26549D+00 -4.72732D-01 2.73164D+02
71 5.19000D-02 5.26030D-02 8.25739D-03 2.27394D-01 2.92072D-01 6.26000D-02 1.45912D+00 -4.02085D+00 9.04623D-01 3.28811D+01
72 -5.39871D-02 -9.71651D-02 -2.20408D-01 -4.21738D-01 -4.21490D-01 -4.32602D-01 2.56440D-01 1.19344D+00 5.30552D-01 -1.28978D+02
73 -7.04808D-02 8.90431D-02 1.56024D-01 3.85871D-01 2.09883D-01 2.62367D-01 2.60671D-01 1.20836D-01 1.22077D+00 2.10010D+00
74 3.45574D-02 7.78368D-02 5.26820D-02 -2.46595D-03 2.06226D-02 -1.19445D-02 -3.68078D-01 8.17649D-01 1.81341D-01 1.51790D+00
75 1.43066D-01 5.65465D-02 3.99951D-02 1.08215D-01 -6.07188D-03 1.05771D-02 -1.00101D+00 -3.54729D-01 2.69897D-01 1.20172D+00
76 -1.96492D-01 7.66263D-02 1.52980D-01 8.27815D-02 9.20316D-02 1.90378D-01 -1.46482D-01 2.80406D-01 1.58501D+00 -1.06392D+00
77 -6.20893D-02 1.11883D-02 -4.54997D-03 -6.90080D-02 -2.05201D-02 -3.63465D-04 -4.04287D-02 3.19723D-01 7.47983D-01 -5.14257D-01
78 1.79878D-01 8.44161D-02 1.11595D-01 2.74666D-01 2.73137D-01 2.07995D-01 2.61554D-01 4.19965D-01 1.59230D+00 -7.20832D-01
79 7.77015D-01 3.68629D-01 1.06430D+00 8.96820D-01 1.95150D+00 1.36062D+00 5.16284D-02 1.75703D-01 -2.35910D-03 7.18285D-01
80 2.99317D-01 1.06355D-01 2.98002D-01 4.30783D-01 1.60045D-01 6.76907D-01 -1.38888D-02 5.87387D-02 4.83654D-02 1.32085D-01
81 8.48548D-01 4.75918D-01 1.08633D+00 1.60524D+00 1.72418D+00 9.93075D-01 -2.41721D-02 2.34795D-01 4.61044D-01 4.06673D-01
82 -5.38179D-01 -4.24455D-02 -4.35691D-01 -5.45996D-01 -4.08517D-02 -3.70274D-01 -1.17497D-01 -1.06664D-01 -2.68906D-01 -1.04904D-01
83 1.13218D-01 -7.52846D-02 1.63919D-01 1.54747D-01 1.52283D-01 -9.88012D-02 1.81651D-02 4.45432D-02 2.35846D-01 1.38563D-01
84 -4.65309D-01 -4.16118D-03 1.82443D-02 -3.37559D-01 -2.34843D-01 -7.67183D-02 -9.25560D-02 -8.25543D-02 -1.30711D-02 5.35551D-02
71 72 73 74 75 76 77 78 79 80
----- ----- ----- ----- -----
71 3.00966D+01
72 -8.37329D+00 1.30880D+02
73 9.10329D-01 -1.51286D+00 2.54562D+02
74 -2.50462D+00 3.64046D-01 8.17935D+01 4.81631D+01
75 1.04162D+00 5.65118D-01 1.10825D+02 4.91337D+01 1.19732D+02
76 -7.47653D-02 7.97720D-01 -1.61852D+00 -8.82717D-01 -1.11782D+00 4.35650D+02
77 -4.44000D-02 4.16296D-01 -2.03267D-01 8.29899D-01 -4.67774D-01 1.35830D+02 5.07493D+01
78 -3.09801D-02 7.01696D-01 1.97688D+00 1.97622D-01 5.00213D-02 1.13927D+02 4.80237D+01 9.05039D+01
79 1.59698D-01 -6.40264D-01 6.23760D-01 9.97145D-02 3.58244D-02 8.14796D-01 -3.57930D-02 -3.02293D-01 3.00904D+02
80 4.66122D-02 -1.71992D-01 1.53768D-01 6.77238D-03 -1.82273D-02 1.64037D-01 3.30407D-02 -1.92107D-02 6.44981D+01 4.29493D+01
81 8.93802D-02 -4.32679D-01 6.39483D-01 1.64617D-01 2.00076D-01 4.73995D-01 9.16659D-02 5.65807D-01 1.36282D+02 4.53758D+01
82 -1.54821D-02 1.02821D-01 -1.81571D-01 -5.70607D-02 -2.64400D-02 -1.93315D-01 -7.26101D-02 -1.20574D-01 -1.17451D+00 -3.62113D-01
83 2.51480D-02 -1.46665D-01 1.54690D-01 7.22375D-02 7.89154D-02 9.83909D-02 7.86670D-02 9.94504D-02 9.89429D-01 5.82648D-01
84 -5.36171D-02 -1.52514D-01 2.73452D-02 -7.26934D-04 -4.17644D-02 1.32955D-01 6.24899D-02 1.34473D-02 -2.03743D-02 -9.22921D-03
81 82 83 84
----- ----- ----- ----- -----
81 1.54097D+02
82 -6.68283D-01 2.93861D+01
83 5.97517D-01 -5.84640D+01 1.32082D+02
84 -3.55355D-02 -7.40588D+01 1.83930D+02 3.85648D+02
center of mass
--------------
x = -0.00422031 y = -0.00124633 z = 0.01289957
moments of inertia (a.u.)
------------------
2899.478533710148 -963.810688125964 -387.761093599575
-963.810688125964 8079.979635728265 -742.171245379704
-387.761093599575 -742.171245379704 6285.215268035145
Rotational Constants
--------------------
A= 0.022701 cm-1 ( 0.032660 K)
B= 0.009783 cm-1 ( 0.014075 K)
C= 0.007116 cm-1 ( 0.010239 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 124.327 kcal/mol ( 0.198127 au)
Thermal correction to Energy = 134.274 kcal/mol ( 0.213979 au)
Thermal correction to Enthalpy = 134.866 kcal/mol ( 0.214923 au)
Total Entropy = 124.435 cal/mol-K
- Translational = 42.559 cal/mol-K (mol. weight = 261.0399)
- Rotational = 33.275 cal/mol-K (symmetry # = 1)
- Vibrational = 48.601 cal/mol-K
Cv (constant volume heat capacity) = 63.176 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 57.217 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00
1 -0.01628 -0.05083 0.03138 0.01767 0.06878 0.00076
2 -0.03994 -0.01012 -0.10889 0.02885 -0.00320 -0.03570
3 0.01159 0.00684 0.04038 -0.06438 -0.01139 -0.03545
4 -0.01114 -0.02725 0.02384 0.01597 0.06224 -0.01062
5 -0.02277 -0.00408 -0.08809 -0.00313 0.00684 -0.01782
6 0.00596 0.00977 0.03046 -0.05212 -0.01684 -0.04508
7 -0.01543 -0.01726 0.02525 0.01758 0.05865 -0.01575
8 0.00607 -0.00052 -0.09440 -0.02479 0.01364 -0.00945
9 0.00295 0.03351 0.03221 -0.05353 -0.02346 -0.05487
10 -0.00613 0.00557 0.01486 0.01436 0.05287 -0.02655
11 0.02488 0.00538 -0.07611 -0.05633 0.02355 0.00777
12 -0.00506 0.03753 0.01805 -0.03605 -0.03118 -0.06853
13 -0.01851 0.01576 0.02201 0.01891 0.04819 -0.03218
14 0.04416 0.00865 -0.07475 -0.07515 0.02946 0.01630
15 -0.00232 0.05362 0.02845 -0.04830 -0.03146 -0.06751
16 -0.00333 0.02113 0.01031 0.01345 0.04848 -0.03409
17 0.01069 0.00825 -0.04396 -0.06823 0.02730 0.01890
18 -0.00392 0.01464 0.01297 -0.03052 -0.02635 -0.06191
19 -0.00024 0.01172 0.00965 0.01227 0.05174 -0.02930
20 -0.01808 0.00483 -0.03680 -0.04729 0.02073 0.01101
21 -0.00033 -0.00909 0.01236 -0.03050 -0.01921 -0.05119
22 -0.00289 -0.01351 0.01569 0.01307 0.05910 -0.01699
23 -0.03517 -0.00160 -0.06016 -0.01341 0.01008 -0.00818
24 0.00405 -0.01159 0.01999 -0.03994 -0.01494 -0.04366
25 0.00281 -0.02442 0.01342 0.01094 0.06314 -0.01134
26 -0.06381 -0.00538 -0.05537 0.00926 0.00297 -0.01727
27 0.00632 -0.03497 0.01694 -0.03691 -0.00903 -0.03513
28 0.00835 -0.01114 0.00729 0.00901 0.05980 -0.01761
29 -0.07673 -0.00300 -0.02756 -0.00044 0.00603 -0.00791
30 0.00586 -0.05599 0.00937 -0.02827 -0.00592 -0.03146
31 0.01335 -0.02417 0.00587 0.00712 0.06440 -0.01094
32 -0.10587 -0.00727 -0.02539 0.02472 -0.00187 -0.01857
33 0.00857 -0.07855 0.00742 -0.02657 0.00024 -0.02240
34 0.01904 -0.01189 -0.00021 0.00514 0.06138 -0.01672
35 -0.12097 -0.00521 0.00258 0.01691 0.00060 -0.01001
36 0.00842 -0.10121 -0.00007 -0.01809 0.00390 -0.01789
37 0.01987 0.01338 -0.00496 0.00500 0.05377 -0.02914
38 -0.10757 0.00108 0.02878 -0.01579 0.01088 0.00918
39 0.00562 -0.10193 -0.00570 -0.01120 0.00155 -0.02224
40 0.01496 0.02631 -0.00359 0.00686 0.04921 -0.03575
41 -0.07877 0.00532 0.02670 -0.04071 0.01870 0.01975
42 0.00292 -0.07967 -0.00382 -0.01283 -0.00455 -0.03121
43 0.00903 0.01449 0.00258 0.00893 0.05207 -0.03021
44 -0.06226 0.00343 -0.00161 -0.03392 0.01655 0.01158
45 0.00293 -0.05584 0.00378 -0.02142 -0.00852 -0.03618
46 0.00433 0.02705 0.00387 0.01072 0.04764 -0.03664
47 -0.03156 0.00766 -0.00560 -0.05912 0.02446 0.02193
48 -0.00020 -0.03155 0.00546 -0.02273 -0.01535 -0.04629
49 0.00442 0.04957 0.00010 0.01083 0.04078 -0.04774
50 -0.01785 0.01336 0.01652 -0.08892 0.03383 0.03909
51 -0.00269 -0.03034 0.00104 -0.01727 -0.01774 -0.05053
52 0.01589 0.05096 -0.00830 0.00669 0.04181 -0.04786
53 -0.06600 0.01145 0.05245 -0.07248 0.02868 0.03845
54 0.00018 -0.08069 -0.00943 -0.00598 -0.00679 -0.03539
55 -0.00325 0.04555 0.00624 0.01358 0.04104 -0.04613
56 0.02810 0.01454 -0.02181 -0.10148 0.03775 0.03758
57 -0.00707 0.01846 0.00812 -0.02446 -0.02976 -0.06776
58 0.01922 0.00003 -0.00230 0.00515 0.05777 -0.02259
59 0.03575 0.00435 -0.09339 -0.05293 0.02247 0.00311
60 -0.01966 0.04554 -0.00753 -0.00444 -0.04537 -0.09358
61 -0.01595 -0.05929 0.03253 0.01750 0.07141 0.00495
62 -0.02851 -0.01154 -0.12916 0.03407 -0.00485 -0.04172
63 0.00938 0.02251 0.04111 -0.06479 -0.01595 -0.04226
64 -0.02514 -0.02714 0.03380 0.02103 0.06044 -0.01135
65 0.01499 -0.00226 -0.11426 -0.01758 0.01137 -0.01627
66 0.00620 0.04972 0.04363 -0.06704 -0.02331 -0.05305
67 0.01250 -0.04364 0.00967 0.00730 0.07023 -0.00139
68 -0.11562 -0.01210 -0.04596 0.04968 -0.00971 -0.03332
69 0.01073 -0.07739 0.01196 -0.03211 0.00195 -0.01918
70 0.02288 -0.02178 -0.00133 0.00369 0.06488 -0.01166
71 -0.14343 -0.00847 0.00448 0.03612 -0.00543 -0.01811
72 0.01052 -0.11868 -0.00158 -0.01677 0.00866 -0.01088
73 0.02431 0.02305 -0.00972 0.00346 0.05139 -0.03369
74 -0.11951 0.00270 0.05083 -0.02192 0.01281 0.01592
75 0.00553 -0.11981 -0.01155 -0.00458 0.00446 -0.01863
76 0.02035 0.05567 -0.01226 0.00510 0.04094 -0.04997
77 -0.08029 0.01184 0.06916 -0.07229 0.02863 0.04143
78 0.00050 -0.09819 -0.01437 -0.00046 -0.00358 -0.03121
79 -0.00079 0.05311 0.00324 0.01274 0.03905 -0.04973
80 0.01550 0.01567 -0.00216 -0.10513 0.03891 0.04279
81 -0.00605 0.00152 0.00470 -0.02078 -0.02603 -0.06258
82 0.02463 0.01575 -0.00874 0.00330 0.05366 -0.03008
83 0.04700 0.00835 -0.07950 -0.07407 0.02912 0.01495
84 -0.02437 0.04686 -0.01619 0.00622 -0.04973 -0.10140
7 8 9 10 11 12
P.Frequency 45.72 56.41 104.27 110.72 162.29 176.14
1 0.01652 -0.01886 -0.02160 0.01717 0.01359 0.10194
2 0.03144 0.08507 0.04367 -0.02648 -0.12050 0.00485
3 -0.00844 -0.04301 -0.03628 0.02351 0.03644 0.03302
4 0.00968 -0.00878 -0.00057 0.00763 -0.00144 0.01530
5 0.01491 0.04370 -0.00248 0.01164 0.00979 0.02445
6 -0.00338 -0.02501 -0.01355 0.00660 -0.01767 0.00533
7 0.01843 -0.00568 -0.00974 0.01130 -0.01839 -0.00532
8 -0.02802 0.02972 0.03453 0.00471 0.08356 0.04936
9 0.00255 -0.02315 -0.02660 0.00977 -0.03679 -0.05809
10 0.00377 0.00119 -0.00040 -0.00321 -0.00851 -0.01986
11 -0.05877 -0.02234 -0.00844 0.00420 0.03835 0.01145
12 0.01476 0.00863 0.00302 0.00462 -0.00353 -0.03910
13 0.04230 0.00989 0.02306 0.04159 0.01545 -0.01494
14 -0.09941 -0.04806 -0.03929 -0.02969 -0.00644 -0.01509
15 0.02605 -0.00394 0.00678 0.03059 -0.01449 -0.05803
16 -0.00031 0.00532 0.00510 -0.00204 0.00614 -0.03234
17 0.00518 -0.03552 0.01362 0.06868 0.00917 0.00133
18 -0.00319 0.00618 -0.01195 -0.01896 -0.01808 -0.00905
19 -0.00472 0.00339 0.01279 -0.00293 -0.00121 -0.01559
20 0.03898 -0.01822 -0.04168 0.05757 0.03152 0.01699
21 -0.00893 -0.00051 0.00187 -0.01743 -0.03593 0.02946
22 -0.00116 -0.00018 0.02432 -0.00034 0.00501 -0.00620
23 0.03893 0.01243 -0.07402 0.04539 0.02531 0.01787
24 -0.00766 -0.01086 0.01183 -0.01145 -0.03439 0.03764
25 -0.00646 0.01573 0.03301 0.00229 0.02437 -0.00718
26 0.05146 -0.03621 -0.09632 0.02623 -0.02122 -0.02624
27 -0.01097 0.00504 0.01950 -0.00912 -0.02011 0.04585
28 0.00022 0.01585 0.02052 0.00645 0.01769 -0.00652
29 0.02467 -0.03871 -0.04850 0.00982 -0.00674 -0.01910
30 -0.00632 0.00686 0.01169 -0.00608 -0.01457 0.02878
31 0.00663 0.03133 0.00917 0.01076 0.02960 -0.02933
32 -0.00596 -0.09025 0.01065 -0.00206 0.00155 -0.02809
33 -0.00120 0.02248 0.00219 -0.00007 0.00554 -0.01182
34 0.01905 0.02582 -0.00929 0.01225 0.01447 -0.01626
35 -0.05521 -0.07629 0.07840 -0.01739 0.01955 -0.00274
36 0.00864 0.02277 -0.00841 0.00668 0.02290 -0.05711
37 0.02409 0.00416 -0.00995 0.00673 -0.00375 0.00935
38 -0.07201 -0.00354 0.06458 -0.01064 0.01617 0.01540
39 0.01318 0.00677 -0.00501 0.00546 0.02378 -0.06017
40 0.01502 -0.00934 0.00581 0.00216 -0.01176 0.03212
41 -0.03256 0.04309 -0.00610 0.00124 -0.00016 0.00695
42 0.00626 -0.00905 0.00791 -0.00172 0.00610 -0.01887
43 0.00086 -0.00002 0.01550 0.00570 0.00012 0.00560
44 0.02218 0.00980 -0.04076 -0.00413 0.00615 -0.00102
45 -0.00495 -0.00379 0.01067 -0.00394 -0.01837 0.02741
46 -0.00849 0.00059 0.01037 0.01395 -0.00496 -0.00215
47 0.06558 -0.00113 -0.02361 -0.03366 0.01969 0.00716
48 -0.01320 -0.00374 0.00198 0.00087 -0.03189 0.03930
49 -0.01797 0.00049 -0.00361 0.03730 -0.00798 -0.00445
50 0.11296 -0.00315 0.02825 -0.15502 0.02051 0.00457
51 -0.02332 -0.00258 -0.00982 0.02574 -0.03168 0.03654
52 0.02149 -0.03514 0.01146 -0.01045 -0.03360 0.09047
53 -0.05499 0.13053 -0.04641 0.03346 -0.02582 0.00376
54 0.01089 -0.02742 0.01613 -0.00853 0.01166 -0.01838
55 -0.00366 0.01001 -0.00819 -0.00088 0.03471 -0.07296
56 0.02025 -0.04449 0.10374 0.08625 -0.07416 -0.05940
57 -0.00542 0.00915 -0.03091 -0.02157 0.00094 0.00411
58 -0.07747 -0.01869 -0.05582 -0.09689 -0.04912 -0.05637
59 -0.09934 -0.01712 -0.02529 -0.05509 0.04164 0.00082
60 0.03366 0.05847 0.05571 0.00320 0.10285 -0.01282
61 0.01535 -0.02398 -0.02792 0.01890 0.02243 0.13446
62 0.00797 0.09102 0.07927 -0.05708 -0.15564 -0.03728
63 -0.00296 -0.03422 -0.02980 0.02471 0.02530 -0.02038
64 0.03106 -0.01712 -0.03338 0.02898 -0.01500 -0.00127
65 -0.03808 0.07138 0.09416 -0.03435 0.06620 0.06861
66 -0.00378 -0.05542 -0.06383 0.03048 -0.02052 -0.08794
67 0.00306 0.04522 0.01116 0.01440 0.05156 -0.06759
68 0.00112 -0.13431 0.01677 -0.00065 0.00185 -0.04790
69 -0.00273 0.03234 0.00080 -0.00032 0.00554 -0.00757
70 0.02600 0.03709 -0.02247 0.01699 0.01975 -0.03211
71 -0.08502 -0.11419 0.13875 -0.02961 0.03389 0.00064
72 0.01448 0.03392 -0.01902 0.01326 0.03515 -0.08403
73 0.03543 -0.00383 -0.01996 0.00385 -0.01346 0.02108
74 -0.11624 0.01969 0.10204 -0.00801 0.02033 0.02859
75 0.02188 0.00610 -0.01149 0.00810 0.03709 -0.08722
76 0.03372 -0.03856 0.00254 -0.01561 -0.03803 0.10235
77 -0.10189 0.14025 -0.01464 0.04996 -0.02993 0.00093
78 0.02078 -0.02627 0.01232 -0.00898 0.03270 -0.05837
79 -0.01090 0.00940 -0.00866 0.01143 0.03997 -0.09566
80 0.06874 -0.03254 0.10283 -0.00061 -0.05663 -0.05404
81 -0.01486 0.00582 -0.02843 -0.00512 -0.01316 0.03378
82 -0.09297 -0.03854 -0.09080 -0.11849 -0.07015 -0.01532
83 -0.11650 -0.05909 -0.07932 -0.06319 -0.04733 0.00174
84 0.03927 0.07609 0.07622 0.00264 0.14421 -0.00441
13 14 15 16 17 18
P.Frequency 199.58 223.22 257.65 262.29 269.73 280.40
1 -0.04437 -0.06705 -0.03974 -0.07761 -0.05429 -0.05578
2 0.03202 -0.00820 0.00198 -0.05305 0.00033 -0.04181
3 0.00407 -0.00570 -0.00298 -0.02385 -0.01397 -0.02288
4 -0.01583 -0.00540 -0.01501 -0.01036 -0.01068 -0.02411
5 0.03433 -0.02334 0.01448 -0.03584 0.00932 0.02290
6 0.00717 0.01615 -0.00507 -0.00858 -0.01139 -0.04243
7 0.00629 -0.01652 -0.00254 -0.01807 -0.00310 -0.00970
8 -0.02741 0.02506 -0.00582 0.00473 -0.00501 -0.01765
9 0.05057 0.01231 0.00474 -0.01534 0.00039 -0.01191
10 -0.00526 -0.01783 -0.01371 -0.01645 0.00056 -0.00126
11 0.00983 0.04530 -0.00298 0.01070 -0.02162 -0.02813
12 0.01782 -0.00660 -0.00133 -0.01848 0.00193 -0.00483
13 -0.00321 -0.01058 0.00983 0.00036 -0.01583 -0.01406
14 0.03032 0.05219 -0.01334 -0.00098 -0.00598 -0.02645
15 0.03807 0.01079 0.01548 -0.00835 -0.00283 -0.01827
16 -0.00290 -0.00632 -0.00437 -0.00505 -0.00028 -0.00636
17 0.03070 0.03594 0.01662 0.00497 -0.02914 -0.03778
18 0.00995 -0.00690 -0.01543 -0.02328 -0.00346 0.00058
19 -0.00809 0.00919 -0.00257 0.00540 -0.00572 -0.01252
20 0.06194 -0.01378 0.02539 -0.03291 0.01590 -0.00375
21 -0.01207 0.00825 -0.01942 -0.00618 -0.01504 -0.01224
22 -0.01882 0.02278 -0.00776 0.01017 -0.00820 -0.03312
23 0.08079 -0.06863 0.02596 -0.06433 0.02337 0.07135
24 -0.02153 0.02192 -0.01805 -0.00105 -0.01819 -0.04724
25 0.01565 0.01283 0.01755 -0.00760 0.03739 -0.00504
26 -0.03459 0.00161 -0.04611 0.07353 -0.11573 0.05640
27 0.00066 0.00363 0.01150 -0.00509 0.04015 -0.00397
28 0.02303 0.01603 0.01385 0.00074 -0.00778 0.01486
29 -0.05277 0.00852 -0.02424 0.04579 0.05337 -0.03351
30 0.00649 0.00464 0.00999 0.01355 0.00683 0.03247
31 0.03584 0.00384 -0.00059 0.02669 -0.01107 0.00622
32 -0.08315 0.07281 0.05216 -0.05662 0.04817 -0.00388
33 0.02065 -0.00706 -0.00220 0.03337 0.00049 0.01838
34 0.00482 0.02076 0.00461 0.02874 0.00914 0.00856
35 0.03063 0.01356 0.03115 -0.03264 -0.01311 0.02496
36 0.00414 0.00585 0.00297 0.01538 0.00156 -0.00383
37 -0.01851 0.03939 0.02378 0.01288 0.02549 0.02321
38 0.09908 -0.05965 -0.04419 0.07293 -0.03987 0.00881
39 -0.01190 0.01904 0.02037 -0.00752 0.00899 -0.00062
40 -0.00168 0.02923 0.02030 0.02288 0.00856 0.04056
41 0.01053 -0.02292 -0.02733 0.05507 0.05044 -0.02783
42 0.00015 0.01089 0.01751 0.00879 -0.00006 0.02698
43 0.01006 0.02817 0.01801 0.00685 -0.02256 0.03177
44 -0.01366 -0.03116 -0.03643 0.05774 0.13838 -0.07500
45 -0.00396 0.01416 0.01479 0.01481 -0.01055 0.04843
46 0.00266 0.01413 0.00462 0.00155 -0.01296 -0.00540
47 0.01747 -0.01236 0.00103 -0.00175 0.04518 -0.02285
48 -0.01077 0.00863 -0.00633 0.00442 -0.00908 0.00686
49 0.01420 0.01169 -0.00348 -0.01176 -0.00963 -0.03891
50 0.00733 0.02835 0.01217 -0.01647 -0.04823 0.00753
51 -0.00787 -0.00045 -0.00847 0.00542 0.00768 -0.00287
52 0.00652 0.01899 0.01388 0.08090 0.04993 0.07760
53 -0.06475 0.05592 0.04010 -0.01586 -0.01063 0.04489
54 0.01590 -0.00622 0.00484 0.02762 0.01523 0.01407
55 0.03139 0.01514 0.00395 -0.01290 -0.01603 -0.04274
56 -0.05672 -0.06961 -0.02599 -0.00885 0.00418 0.02939
57 0.02977 0.01013 0.00502 -0.02191 -0.01174 -0.02029
58 -0.02360 -0.06504 -0.06182 -0.04116 0.02875 0.05788
59 -0.02637 0.00347 -0.03339 -0.00323 -0.00047 0.00254
60 -0.09013 -0.07329 -0.01023 0.01105 -0.00882 0.02664
61 -0.06820 -0.07794 -0.05527 -0.06519 -0.09813 -0.10079
62 -0.06707 0.12438 -0.05265 0.28676 -0.21055 -0.31887
63 0.06142 -0.00556 0.03485 -0.09444 0.09655 0.09852
64 0.01454 -0.01990 0.01001 0.00470 -0.02915 -0.01690
65 -0.04839 0.02242 -0.02906 -0.05496 0.06310 -0.00612
66 0.06205 0.01699 0.01448 0.02432 -0.04567 -0.01648
67 0.05754 -0.01129 -0.01129 0.04132 -0.01667 -0.01720
68 -0.13843 0.13835 0.12006 -0.14383 0.02969 0.03471
69 0.03273 -0.02184 -0.01709 0.05267 0.00476 0.00971
70 0.00084 0.01557 -0.00710 0.04090 0.01538 -0.00844
71 0.05806 0.03192 0.07930 -0.10171 -0.05422 0.07110
72 0.00300 -0.00023 -0.00765 0.02066 0.00337 -0.02596
73 -0.03759 0.04522 0.02711 0.01479 0.05037 0.01890
74 0.16484 -0.08592 -0.05348 0.08726 -0.12620 0.05472
75 -0.02124 0.02654 0.02140 -0.01724 0.02256 -0.01932
76 -0.00228 0.01134 0.00129 0.11319 0.09702 0.05960
77 -0.03872 0.09244 0.09953 -0.11004 -0.17563 0.15842
78 0.01754 -0.02151 -0.01741 0.01915 0.03411 -0.05205
79 0.03744 0.01112 0.00635 -0.01445 -0.01758 -0.05413
80 -0.05037 -0.05442 -0.02016 -0.02155 -0.02705 0.05210
81 0.01380 0.00762 -0.00268 -0.01087 0.00370 -0.00800
82 -0.13430 -0.43487 0.66474 0.19160 -0.09909 -0.14562
83 -0.00049 -0.13993 0.37580 0.10764 -0.06518 -0.13290
84 -0.12708 -0.07762 -0.06652 0.00373 -0.00265 0.05298
19 20 21 22 23 24
P.Frequency 308.81 329.39 362.08 386.08 394.12 403.82
1 -0.00890 -0.02517 -0.00115 0.02964 0.06666 0.01804
2 0.04292 -0.01656 -0.06315 0.00916 0.03232 0.02827
3 -0.00242 0.04067 0.01657 0.01485 0.02792 -0.01917
4 0.00670 -0.00646 -0.04527 -0.00630 -0.02686 -0.02160
5 -0.00969 0.01738 0.06109 0.01508 -0.00152 -0.05160
6 0.00921 0.02831 -0.03922 0.00281 0.01470 0.00517
7 -0.00211 -0.00431 -0.04120 -0.00038 -0.02897 -0.03257
8 0.03008 -0.01832 0.07280 -0.02585 -0.05479 -0.06207
9 -0.00816 0.02361 -0.06542 0.03190 0.04411 -0.00782
10 -0.01344 -0.02822 -0.00529 -0.01898 -0.05526 -0.01409
11 0.01432 -0.01989 -0.01639 0.00293 -0.01318 -0.01314
12 -0.00103 0.00771 0.00507 0.00989 0.01547 -0.02593
13 -0.02118 -0.05272 -0.01852 -0.03769 -0.10690 -0.00991
14 0.00997 -0.00757 -0.03311 0.02672 0.04902 0.00974
15 -0.01274 -0.00880 -0.02377 0.00477 -0.00103 -0.00156
16 -0.00914 -0.03511 0.00709 -0.00918 -0.03340 -0.01336
17 -0.01294 -0.04206 -0.06571 -0.02328 -0.06828 0.02546
18 0.01518 0.01885 0.03880 0.00445 0.00819 -0.03831
19 0.00544 -0.01632 0.00367 -0.00306 -0.02585 -0.01380
20 -0.05754 -0.00333 -0.07057 -0.04456 -0.07273 0.05317
21 0.02904 0.02479 0.03140 -0.00184 -0.01105 -0.01759
22 0.02658 -0.00126 -0.03999 -0.00905 -0.02850 -0.03388
23 -0.06440 0.04385 0.05067 0.02835 0.01346 -0.02271
24 0.03365 0.00918 -0.01315 -0.01559 -0.01375 0.00290
25 -0.00497 0.02414 -0.02236 0.00626 -0.00278 -0.03683
26 0.05117 -0.00896 0.00082 0.00205 -0.00784 -0.01297
27 -0.01470 -0.00557 0.00904 -0.00552 -0.00279 -0.00786
28 0.01274 0.04934 -0.01468 0.01082 0.00928 -0.01974
29 0.02789 -0.00341 0.00508 -0.01261 0.01278 -0.01949
30 -0.02558 -0.03344 -0.00572 0.00268 -0.01507 -0.01528
31 0.03493 0.07413 -0.01248 0.01151 0.02873 -0.01590
32 -0.00877 0.01889 0.00739 0.01241 0.00902 -0.00928
33 -0.00380 -0.01295 0.00157 0.00293 0.00391 0.00511
34 0.03288 0.06979 -0.01539 0.01343 0.02706 -0.03615
35 -0.01521 0.02913 -0.00468 0.00975 0.00455 0.00807
36 0.01116 0.00539 0.01703 0.00290 0.02240 0.03674
37 0.00790 0.04443 -0.00759 0.00524 0.01318 -0.02170
38 0.02485 0.00351 -0.00053 -0.00058 0.00306 -0.00080
39 0.00304 0.00861 0.01855 0.00050 0.01901 0.03896
40 -0.00314 0.01669 -0.00625 0.00375 0.00210 -0.00881
41 0.01319 -0.01065 0.01103 -0.01408 0.01790 -0.00450
42 -0.01684 -0.03552 0.01603 -0.00432 0.00984 0.04651
43 0.00606 0.02221 0.00248 0.00347 -0.00081 0.01288
44 0.00765 0.00044 0.00975 -0.03213 0.02632 -0.00899
45 -0.02550 -0.04319 -0.00787 0.00582 -0.01869 -0.01550
46 0.01682 0.01055 0.03236 -0.01391 -0.02297 0.03542
47 -0.02032 0.00426 -0.01950 -0.03821 -0.02597 0.02329
48 0.00281 -0.00814 0.00243 -0.00676 -0.05004 -0.03080
49 0.03566 0.02985 0.09637 -0.04245 -0.01468 0.15569
50 0.01107 -0.00373 0.02752 0.00240 -0.01135 0.01516
51 -0.00429 -0.01275 -0.00099 -0.01525 -0.05453 -0.02517
52 -0.02955 -0.04328 -0.00475 0.00336 0.06422 0.03177
53 -0.01623 -0.01872 0.00496 0.06987 -0.01747 0.03636
54 -0.01279 -0.04018 0.02011 -0.02177 0.02156 0.04898
55 -0.03938 -0.14323 0.03507 0.02939 0.04864 -0.03728
56 0.00093 0.00262 0.04318 0.01176 0.02440 -0.02210
57 0.01968 0.00647 0.03804 -0.00128 0.00089 -0.02803
58 -0.04121 0.01570 0.00391 -0.03227 -0.06173 0.00871
59 -0.00036 0.01025 -0.05955 0.03051 0.07020 0.03316
60 -0.01957 0.01224 -0.06470 -0.00509 -0.00894 0.03250
61 -0.10311 0.00835 0.04804 0.04827 0.10867 0.02114
62 -0.66306 0.28877 0.10727 0.00248 -0.01471 -0.04787
63 0.27036 -0.06393 -0.09822 -0.01869 -0.04158 -0.01275
64 -0.04058 0.01595 -0.07821 0.01547 -0.02368 -0.02643
65 0.11731 -0.02507 0.16262 -0.05594 -0.04666 -0.09195
66 -0.06372 0.00281 -0.11733 0.04483 0.02809 0.02028
67 0.05810 0.09905 0.00214 0.00472 0.05537 0.01927
68 -0.03442 0.03725 0.01093 0.04747 0.00067 0.01298
69 0.00180 -0.01752 0.00065 -0.00484 0.00553 0.00007
70 0.04734 0.07308 -0.01184 0.00478 0.03863 -0.03626
71 -0.04962 0.05105 -0.01418 0.05037 -0.01560 0.03740
72 0.02815 0.01430 0.02045 -0.00354 0.03647 0.04118
73 -0.00235 0.02420 -0.00060 -0.02680 0.02385 -0.01927
74 0.03086 0.00411 -0.00942 0.10769 -0.05933 0.03279
75 0.01720 0.04353 0.01278 -0.01237 0.04279 0.01513
76 -0.02132 -0.05582 0.01318 0.22172 -0.01906 0.09246
77 -0.07546 -0.02420 -0.05379 -0.76372 0.35409 -0.13092
78 0.02594 0.01017 0.02565 0.14608 -0.10476 0.02602
79 -0.05288 -0.18691 0.04258 0.04653 0.08297 -0.06499
80 0.00435 0.00552 0.05124 0.02246 0.02190 -0.02433
81 0.03457 0.06776 0.01016 -0.03279 -0.05743 0.00994
82 0.08288 0.00145 0.00101 -0.03014 -0.05818 -0.01731
83 0.08399 -0.00839 0.03033 0.02878 0.05663 -0.05038
84 -0.03667 0.01854 -0.11135 -0.00401 -0.00152 0.07031
25 26 27 28 29 30
P.Frequency 435.47 462.17 472.67 485.82 506.20 511.99
1 0.03013 0.02565 0.01654 0.03462 0.00468 -0.00933
2 0.02630 -0.03702 -0.00248 0.01160 0.00058 -0.00689
3 0.02541 -0.11778 -0.04081 0.00909 -0.01051 -0.01902
4 -0.03629 0.03287 -0.04117 -0.05828 -0.01488 0.02287
5 -0.03710 -0.02737 -0.04027 0.04185 0.00786 -0.04144
6 0.02736 -0.08416 -0.02546 -0.02424 -0.01244 0.00680
7 -0.06609 0.05682 -0.05927 -0.04092 -0.02976 0.01449
8 0.04775 -0.00718 -0.04895 -0.00902 -0.01363 -0.01562
9 -0.03798 -0.00267 -0.03551 0.01175 -0.02817 -0.00794
10 -0.02684 0.01732 -0.02300 0.00570 -0.04775 -0.00085
11 -0.00565 0.02602 -0.02146 0.06841 0.01397 -0.04879
12 0.02700 0.01194 -0.02146 0.00084 -0.02949 0.00299
13 -0.00735 -0.00499 -0.03341 0.08844 -0.02584 -0.04555
14 -0.03149 -0.00897 0.00626 0.02545 -0.01925 -0.01710
15 0.03616 -0.05063 -0.01189 0.07497 -0.02933 -0.02995
16 -0.02268 -0.03326 -0.01065 0.02230 -0.02930 -0.02103
17 0.03755 0.05049 -0.00020 0.09912 0.02618 -0.02207
18 0.02586 0.08773 -0.00887 -0.01544 -0.01733 0.01121
19 -0.05078 -0.04458 -0.00865 0.03224 -0.01785 -0.03239
20 0.07349 -0.00744 0.02237 -0.06240 -0.00113 0.07320
21 -0.03114 0.01146 0.00295 0.00647 0.02309 -0.01536
22 -0.01356 -0.01497 -0.05829 -0.04068 -0.00460 -0.00092
23 -0.07303 -0.00894 -0.00538 0.00899 -0.00370 0.02011
24 0.03005 -0.01525 0.00501 -0.02168 -0.00799 0.00056
25 -0.02174 0.00888 -0.03010 -0.01476 0.00702 0.01343
26 0.01142 -0.00376 0.01241 -0.04351 -0.01972 -0.02595
27 -0.00253 0.02132 0.05916 -0.00139 -0.04920 0.01944
28 0.01046 0.01050 -0.00956 -0.02448 -0.01221 -0.00566
29 -0.00943 -0.00364 -0.00531 0.03014 -0.00467 0.04674
30 -0.02197 0.00568 0.04631 -0.01838 -0.01687 0.00116
31 0.03824 0.00693 -0.00209 -0.01645 0.04306 -0.01656
32 -0.00126 -0.00267 -0.00478 0.05297 0.02029 0.09986
33 0.00417 -0.00057 0.04275 -0.00594 0.05031 -0.01138
34 0.03044 0.00175 0.03237 0.01625 0.05233 0.04035
35 0.02335 0.01140 0.02014 -0.06064 0.02692 -0.11026
36 0.01774 -0.00060 -0.02340 0.02089 0.04593 0.02679
37 0.02125 -0.00819 0.11107 0.02405 -0.01323 -0.02374
38 0.00630 -0.01600 0.01221 0.04726 -0.00341 0.08761
39 0.01968 0.00172 -0.01022 0.00418 0.02306 -0.02087
40 0.01400 -0.01069 0.08478 0.01924 -0.05009 -0.01161
41 -0.01666 -0.00367 0.00538 0.04555 -0.02028 0.01372
42 0.00354 -0.00148 -0.03040 -0.00165 -0.05811 -0.01572
43 0.00805 -0.01233 0.04389 0.02998 -0.06958 0.01143
44 -0.00995 0.01335 0.02441 -0.01788 -0.00645 -0.09875
45 -0.01602 -0.00982 0.02166 0.00054 -0.01008 0.02347
46 -0.02705 -0.01647 0.02222 0.03606 -0.04144 -0.00655
47 0.02366 -0.00101 0.02935 -0.06571 0.00431 -0.02018
48 -0.05822 -0.02490 0.02290 -0.00248 0.07715 0.00829
49 -0.05366 0.00851 0.00577 -0.03064 0.03002 0.01401
50 -0.04066 -0.00756 -0.00273 0.01823 0.02609 0.01264
51 -0.05190 -0.02381 0.02994 -0.02677 0.09524 0.00461
52 0.03465 0.01373 -0.08711 -0.00423 0.04977 0.00316
53 0.01838 0.00252 -0.02580 -0.01358 -0.01072 -0.01489
54 -0.00065 -0.00467 -0.03788 0.01458 -0.08046 -0.01655
55 0.01446 -0.02896 0.04934 -0.03687 0.04389 0.01540
56 0.00277 0.01734 0.00697 -0.02187 0.00580 0.00530
57 0.04932 0.13079 -0.00284 -0.00137 -0.00410 0.01741
58 0.07658 -0.02071 -0.01100 0.03653 0.02599 -0.01025
59 -0.07382 0.01889 0.02647 -0.05592 -0.02196 0.03280
60 -0.00609 0.00518 0.00480 0.01858 0.01427 -0.00313
61 0.06143 0.00914 0.02861 0.06933 0.00284 -0.01978
62 0.01384 -0.01612 -0.06114 -0.06617 -0.04596 0.04413
63 -0.02832 -0.09554 -0.05467 -0.04415 -0.00105 -0.00658
64 -0.13087 0.07081 -0.06877 0.02669 0.03991 -0.05987
65 0.18366 -0.12770 -0.05689 -0.25048 -0.17415 0.19340
66 -0.10794 0.12100 -0.00998 0.20567 0.06412 -0.15074
67 0.06913 -0.00105 -0.03486 0.00611 0.07791 -0.01900
68 0.01106 0.00197 -0.00019 0.03919 0.02761 0.07664
69 0.00096 -0.00144 0.04184 -0.00348 0.04853 -0.00629
70 0.02917 0.00114 -0.01110 0.03571 0.05871 0.08837
71 0.04907 0.03302 0.03248 -0.18162 0.03319 -0.31122
72 0.01972 0.00168 -0.09692 0.02806 0.05740 0.06912
73 0.00488 -0.01021 0.11547 0.04108 -0.05973 -0.03694
74 0.03719 -0.02432 0.01840 0.01064 -0.01966 0.10686
75 0.03013 0.01169 -0.02482 -0.00204 0.11758 -0.01051
76 0.06122 0.02214 -0.13783 -0.02369 0.06699 0.00241
77 -0.05764 -0.00618 -0.01733 0.02845 0.00852 -0.00761
78 -0.01036 -0.02508 0.13591 0.03712 -0.17203 -0.02303
79 0.04251 -0.01333 0.07193 -0.05522 0.06020 0.02295
80 -0.00788 0.00559 -0.00266 -0.01851 -0.01112 0.04183
81 0.00569 0.10492 -0.03536 0.03399 -0.01853 -0.01536
82 0.03247 -0.01582 -0.00453 -0.00458 0.01974 0.00740
83 -0.01828 0.01708 -0.00560 -0.04660 -0.03373 0.01413
84 -0.04318 0.00750 0.02338 0.00553 0.01975 0.01014
31 32 33 34 35 36
P.Frequency 539.96 584.69 616.81 628.18 640.88 645.11
1 0.02951 0.01009 -0.00267 -0.00792 0.01989 0.03590
2 -0.00439 0.00029 -0.00470 0.00190 0.01054 -0.02725
3 -0.02627 -0.01950 0.01860 0.02248 -0.01337 -0.02180
4 -0.02908 -0.01679 -0.01037 0.00164 0.03243 -0.07391
5 -0.05303 -0.02694 0.08171 0.05788 -0.03849 0.10511
6 -0.00813 -0.00208 -0.02607 -0.01012 0.02312 -0.06857
7 -0.01686 -0.04105 0.01233 0.00683 0.01748 -0.03521
8 -0.01431 -0.02592 0.02067 0.02830 0.02804 -0.02138
9 0.02887 -0.01898 -0.01537 -0.03196 0.05231 0.07449
10 0.08504 -0.04997 0.01405 0.00688 -0.10398 -0.00631
11 -0.01531 0.00290 -0.04078 -0.04276 0.08993 -0.02677
12 0.05145 -0.00976 0.00210 -0.00616 0.01694 0.08499
13 0.07336 -0.05421 -0.01183 -0.02272 -0.09138 -0.00042
14 0.06287 0.00530 -0.04011 -0.05055 0.03396 0.02867
15 0.10569 -0.01188 -0.03932 -0.05916 -0.00756 0.14103
16 0.06819 -0.02287 0.00109 -0.00225 -0.03310 0.01029
17 0.00024 0.00039 -0.04312 -0.05062 -0.05193 0.00006
18 0.02219 0.00920 0.01732 0.02267 0.00251 -0.01466
19 0.05821 -0.00392 0.00056 -0.00089 -0.02276 -0.00429
20 0.00750 0.01220 0.02970 0.04625 -0.00798 0.02559
21 -0.00687 0.01730 -0.00423 -0.00319 -0.03704 -0.04262
22 -0.02390 0.00217 0.01910 0.02303 0.04587 0.02950
23 0.00968 0.00687 -0.06075 -0.05777 0.00779 -0.09524
24 -0.04341 -0.01904 0.01939 0.02310 -0.05945 -0.01519
25 -0.02989 0.02268 -0.00941 -0.02177 0.05113 0.04679
26 -0.02138 -0.01561 -0.04506 0.00940 -0.00843 0.02998
27 -0.09527 -0.06111 -0.03327 -0.06592 -0.08916 0.01902
28 -0.04540 0.04077 -0.05418 0.00242 -0.02845 0.03756
29 -0.01995 0.00559 0.09930 -0.13006 0.00235 0.00034
30 -0.03350 -0.06862 -0.04291 0.00177 0.04424 0.05062
31 -0.00963 0.04468 -0.01670 -0.03044 -0.06182 0.01156
32 -0.00393 -0.01036 -0.00954 0.03097 0.00430 0.01131
33 0.03781 -0.11828 0.01563 0.00447 0.06523 -0.00132
34 -0.00921 0.02123 -0.01522 -0.01564 -0.02724 0.02856
35 0.01707 -0.01530 -0.00800 -0.02816 -0.01515 -0.00957
36 0.03898 -0.05989 0.01769 0.02294 -0.01116 -0.03314
37 0.02958 -0.01269 0.02744 0.03237 0.04756 -0.03856
38 0.00719 -0.00715 0.02602 0.02443 0.01258 -0.01014
39 0.03257 -0.02895 0.01027 0.01206 -0.01301 -0.03287
40 0.01454 0.01257 0.05522 0.00390 0.04486 -0.02739
41 0.00022 0.00809 -0.12480 0.10834 -0.00157 0.00268
42 -0.01114 0.05912 0.02826 -0.01795 0.00318 0.00031
43 -0.00250 0.02028 0.01240 0.02153 -0.00328 -0.01916
44 0.00902 0.00763 -0.00471 -0.01728 0.00378 -0.00530
45 -0.01062 -0.00056 -0.00834 -0.00859 0.02654 0.03282
46 0.02786 -0.00621 0.00161 0.00283 -0.02249 -0.02574
47 0.01684 0.01250 0.04373 0.04208 0.00641 0.02745
48 0.03778 0.06630 -0.00356 -0.00270 -0.00690 0.00338
49 -0.03852 -0.02354 -0.00999 -0.01324 0.03896 0.03580
50 -0.00193 0.00839 -0.01094 -0.01814 0.00369 -0.00015
51 0.04075 0.08376 0.00465 0.00542 -0.00466 0.01702
52 0.02033 -0.02086 -0.00314 0.00654 -0.01621 -0.01007
53 0.00133 0.01997 0.02363 -0.01672 -0.00115 -0.00465
54 -0.01467 0.10653 -0.00165 0.01622 0.00515 -0.00091
55 -0.04449 0.01442 -0.00288 -0.00072 -0.01420 -0.02006
56 -0.00638 0.00920 0.01050 0.01545 0.00876 -0.01215
57 0.01122 0.02623 0.01373 0.02238 0.01112 -0.03309
58 -0.04123 0.00328 -0.01137 -0.01030 0.02204 0.00608
59 0.03048 0.00033 0.02434 0.02406 -0.05066 0.00563
60 -0.01849 0.00367 -0.01455 -0.01402 0.01339 -0.00724
61 0.06682 0.02009 0.00119 -0.01581 0.01388 0.10643
62 0.00630 -0.01472 -0.01991 -0.01189 0.01525 -0.06694
63 -0.09493 -0.03641 0.01243 0.03727 -0.00568 -0.14485
64 -0.19099 -0.04085 0.12901 0.14433 0.01237 -0.10412
65 0.30699 -0.02948 -0.24051 -0.26978 0.07260 0.09112
66 -0.10366 -0.01963 0.12992 0.12626 -0.00051 0.04170
67 0.04273 0.04523 0.04503 -0.04290 -0.11944 -0.06894
68 0.00776 -0.01444 -0.14271 0.21497 -0.01690 0.01912
69 0.03437 -0.11976 0.04456 -0.03710 0.07018 -0.00194
70 -0.02520 0.05471 -0.02999 -0.02934 -0.06961 0.04030
71 0.02065 0.00145 -0.01433 -0.05079 -0.04242 -0.00512
72 0.01144 -0.00664 -0.00900 -0.00582 -0.08941 -0.01209
73 0.02725 0.01383 -0.03286 0.09890 0.06145 -0.04417
74 -0.00012 0.01634 0.31133 -0.18644 0.04158 -0.02966
75 0.04176 -0.08491 -0.06816 0.03048 -0.05628 -0.00945
76 0.02049 -0.02240 -0.01774 0.00807 -0.03738 -0.00554
77 0.00590 0.01383 0.05911 -0.04980 0.00955 -0.01126
78 -0.02458 0.12995 0.00917 0.04753 0.06816 -0.00787
79 -0.08712 0.02886 0.00259 0.00954 -0.01001 -0.04776
80 0.01678 0.01368 -0.00371 0.00397 -0.01248 -0.02924
81 0.07603 0.00491 0.00899 0.00648 0.00923 0.02529
82 -0.02076 -0.00116 -0.02251 -0.01923 -0.00432 -0.02785
83 0.07094 0.00087 0.01401 0.00907 0.01312 0.09069
84 -0.03476 0.00372 -0.01134 -0.00806 -0.02589 -0.05829
37 38 39 40 41 42
P.Frequency 676.38 701.15 712.59 750.73 763.58 790.02
1 -0.01478 0.00397 0.01202 0.01172 0.00812 0.00989
2 -0.01498 0.01947 -0.02545 -0.00902 -0.00421 -0.01281
3 0.03643 0.00579 -0.05224 -0.03563 -0.02488 -0.03558
4 0.00665 -0.01001 0.01360 0.02304 0.03599 0.01035
5 0.08815 -0.05305 0.03610 -0.01450 -0.03164 -0.00450
6 -0.02404 0.02446 -0.02845 0.00350 0.01395 0.01139
7 0.05283 -0.06038 0.06156 0.01675 0.02822 -0.04579
8 -0.06824 0.04909 0.00098 0.07145 0.09579 0.00976
9 0.01168 -0.04498 0.07218 0.02437 0.02142 -0.00714
10 -0.01876 0.02079 -0.03586 -0.00963 0.01653 -0.08914
11 -0.07211 -0.03630 0.09196 -0.03863 -0.08669 -0.05953
12 -0.02765 0.02999 0.00241 0.06626 0.08348 0.05061
13 -0.04887 0.01786 -0.02305 -0.02028 0.00158 -0.09497
14 -0.06262 -0.01554 0.05087 -0.03639 -0.07567 -0.03233
15 -0.06186 0.03994 -0.01071 0.05094 0.06714 0.06677
16 -0.05876 0.02324 -0.00341 -0.02328 -0.04737 -0.01916
17 0.10488 -0.03339 -0.07824 -0.01264 0.06989 0.03846
18 -0.01534 0.01510 -0.00383 -0.00597 -0.02173 -0.01312
19 -0.03037 0.00661 -0.01311 -0.03287 -0.04025 0.03278
20 -0.00703 0.04458 0.04376 0.05327 -0.06976 -0.00958
21 0.00305 -0.02934 0.01255 -0.00956 0.02056 0.01188
22 0.02639 0.00495 -0.01911 -0.00761 -0.02036 0.03682
23 -0.02455 0.00995 -0.01755 0.00174 0.02912 0.02059
24 0.00774 -0.02669 0.04235 0.01251 0.00131 -0.00607
25 0.00239 0.04002 -0.06560 -0.02453 -0.03646 0.05789
26 -0.01222 -0.00707 -0.01217 -0.01410 -0.00506 0.02362
27 -0.04603 -0.00813 0.04457 0.00886 -0.00979 0.02238
28 -0.02893 -0.00203 -0.02041 -0.02255 -0.00683 0.04164
29 0.03302 0.07918 0.00712 0.04732 -0.05173 -0.00712
30 -0.01446 0.01671 -0.05994 -0.02990 -0.00395 -0.01147
31 -0.01598 0.00494 0.01404 0.01441 0.00080 -0.03077
32 -0.02790 -0.02160 -0.00903 -0.04178 0.02724 -0.00973
33 0.02461 0.02096 -0.04027 -0.00040 -0.00217 -0.05681
34 -0.02527 -0.00776 -0.02315 0.00540 0.03125 -0.12821
35 0.04279 0.07340 0.04334 -0.00591 0.00184 -0.01501
36 -0.00888 -0.03372 0.02191 0.00592 -0.01725 0.07950
37 0.04369 -0.02104 0.01708 0.04457 0.02524 -0.01466
38 -0.00860 -0.00953 0.03188 -0.07891 0.06250 0.01607
39 0.00751 -0.01857 0.02753 0.02563 -0.01728 0.04643
40 0.02009 -0.01757 0.00961 -0.01329 0.03058 0.01898
41 0.04082 0.02484 0.00585 0.10179 -0.06543 -0.01356
42 -0.00511 -0.00398 -0.00429 -0.02186 0.01672 -0.00053
43 0.00542 0.00634 0.02794 0.00194 -0.02683 0.05863
44 -0.01214 -0.05535 -0.04568 -0.01451 0.02755 0.02606
45 -0.00152 0.03205 -0.02283 -0.00834 -0.01471 -0.02066
46 -0.00178 0.00996 0.01165 0.00322 -0.05583 0.05542
47 -0.07522 -0.04995 0.01734 -0.10417 0.01760 0.00565
48 0.01094 0.00555 0.01092 0.02665 -0.00360 0.01191
49 0.00425 0.00518 -0.01581 0.00254 0.02297 -0.02788
50 0.01646 0.01328 -0.00137 0.02680 -0.00066 -0.00045
51 -0.00759 -0.00991 0.02124 0.00511 0.00845 0.01152
52 -0.00473 -0.00694 0.00673 0.00590 -0.00702 0.01106
53 0.00294 0.00702 0.00874 -0.01909 0.01925 -0.01005
54 0.01294 -0.00265 -0.00214 0.01220 0.02792 -0.06873
55 0.01213 -0.01347 0.00999 0.00205 0.00629 -0.00145
56 -0.01087 0.00611 -0.00139 -0.01192 -0.01815 -0.00048
57 0.03266 0.01286 -0.04966 -0.04372 -0.06017 0.00038
58 0.01392 -0.00699 0.00392 0.01112 0.01725 0.01347
59 0.02302 0.01528 -0.03425 0.00256 0.01201 0.01171
60 0.00705 -0.01336 0.01118 -0.00644 -0.00829 -0.00221
61 -0.00033 0.00145 0.00044 -0.00749 -0.01587 -0.00443
62 0.02651 -0.01209 -0.01273 -0.00740 -0.00239 -0.01782
63 0.00639 0.01429 -0.03494 -0.00278 0.01765 -0.01178
64 -0.02069 0.03877 0.00527 0.05493 0.06240 0.00896
65 0.23521 -0.23514 0.11241 -0.04514 -0.01393 -0.03822
66 -0.24793 0.15552 0.01575 0.10802 0.10249 -0.02766
67 0.01863 0.02583 0.14701 -0.00056 0.02189 0.05347
68 -0.15172 -0.32602 -0.16563 0.13347 -0.02958 -0.03131
69 0.05123 0.08910 -0.00727 -0.04007 0.00825 -0.04871
70 -0.03000 0.04739 0.02795 -0.05700 0.04492 -0.10125
71 -0.04126 -0.14803 -0.12706 0.22806 -0.12222 -0.02894
72 -0.03392 0.01752 0.07270 -0.05406 -0.01897 0.12169
73 0.10447 0.07683 0.10134 -0.05270 0.08151 0.02346
74 -0.19583 -0.42977 -0.29743 0.33257 -0.16441 -0.00567
75 0.02100 0.08028 0.09185 -0.06985 0.02978 -0.00958
76 -0.00734 0.00995 0.02117 -0.00950 -0.00373 0.00192
77 -0.02092 -0.05548 -0.04081 0.02993 -0.00283 -0.00509
78 0.05044 0.00859 0.00188 0.01173 0.04407 -0.05157
79 0.03370 -0.03284 0.01281 -0.01515 0.00747 0.01186
80 0.03810 0.05560 -0.00707 0.09583 -0.05086 -0.06233
81 -0.02965 0.02280 -0.04634 -0.05696 -0.04168 0.00471
82 0.03602 -0.03106 -0.00054 -0.03339 -0.03341 -0.02801
83 -0.06166 0.04779 0.01111 0.08470 0.09835 0.06767
84 0.05632 -0.03550 -0.01373 -0.05820 -0.06279 -0.03960
43 44 45 46 47 48
P.Frequency 818.39 822.03 843.91 894.53 942.77 966.81
1 -0.00040 0.00022 -0.00071 0.01119 -0.00007 -0.00907
2 0.00028 -0.00010 -0.00115 -0.02752 0.00050 0.02646
3 0.00006 -0.00049 -0.00169 -0.05939 0.00095 0.05344
4 0.00336 0.00536 0.00072 0.02443 -0.00026 -0.00226
5 -0.00281 -0.00645 0.00383 0.02645 -0.00026 -0.03391
6 0.00117 0.00335 -0.00169 0.02254 -0.00025 -0.02693
7 0.00275 0.00279 0.00070 -0.01230 0.00266 0.07135
8 0.00371 0.00515 -0.00570 -0.00648 0.00199 0.05212
9 0.00006 -0.00032 -0.00244 -0.00648 0.00148 0.03284
10 0.00247 -0.00368 0.00322 -0.10071 -0.00601 -0.06879
11 -0.00974 -0.01609 -0.00081 -0.02532 -0.00178 -0.03362
12 0.00307 0.00636 -0.00419 0.02281 0.00032 0.00527
13 0.00054 -0.00624 0.00096 -0.09393 -0.00646 -0.11416
14 -0.00816 -0.01122 -0.00202 -0.01411 -0.00289 -0.08640
15 0.00205 0.00642 -0.00872 0.04180 -0.00191 -0.10620
16 -0.00467 -0.00700 0.00754 0.01036 0.00125 0.01325
17 0.01613 0.02045 -0.02926 0.01469 -0.00005 0.00862
18 -0.00291 -0.00478 0.00904 -0.00442 -0.00255 -0.04047
19 0.00415 0.00795 -0.00571 0.07554 0.00349 0.04225
20 -0.04174 -0.05622 0.06366 0.01975 0.00089 -0.02150
21 0.01319 0.01423 -0.01262 0.06568 -0.00511 -0.11374
22 -0.00519 -0.00313 -0.00149 0.00673 0.00030 -0.01367
23 0.00946 0.01427 -0.00824 0.02335 -0.00191 -0.03324
24 -0.00102 -0.00515 0.01058 0.05851 -0.00394 -0.09926
25 -0.00584 0.00478 -0.00852 -0.02894 -0.00249 -0.07231
26 0.00646 -0.01909 0.00570 -0.01569 -0.00404 -0.00377
27 -0.00490 0.00117 -0.00513 -0.03014 0.00181 0.04112
28 0.00732 -0.02426 0.00489 -0.03359 -0.00268 -0.02433
29 -0.03456 0.09566 -0.03482 -0.00607 0.00417 -0.01098
30 0.00477 -0.02120 0.00848 0.00349 0.00105 0.00804
31 -0.01572 0.01813 -0.00183 -0.00271 0.01837 0.01796
32 0.07001 -0.07446 0.01673 0.01887 -0.07408 0.00577
33 -0.01366 0.01489 0.00539 0.08283 0.01545 -0.01691
34 -0.00588 0.00270 0.01343 0.07567 -0.02283 0.03408
35 0.04920 -0.01553 -0.00400 0.00736 0.10512 0.00227
36 -0.01321 0.00364 -0.00494 -0.04070 -0.02418 -0.00589
37 0.02557 -0.00297 -0.00622 -0.06473 0.00252 -0.03832
38 -0.09117 0.01167 0.01341 -0.02379 -0.02446 -0.00785
39 0.01900 -0.00362 -0.00919 -0.04185 0.00564 -0.00290
40 -0.01843 -0.00984 0.00631 -0.03098 0.00263 -0.00026
41 0.07336 0.04439 -0.03812 -0.00887 -0.01195 0.00117
42 -0.01621 -0.00966 0.00833 0.00241 0.00370 0.00589
43 0.01089 0.02551 -0.01706 0.01823 -0.00128 0.02457
44 -0.05639 -0.10048 0.06814 0.00382 0.01283 0.01527
45 0.01004 0.02310 -0.01672 -0.00742 0.00083 0.03053
46 -0.01997 -0.02047 0.02504 0.10743 0.00616 0.05743
47 0.07534 0.10130 -0.11653 0.02262 -0.00427 0.01294
48 -0.01505 -0.01923 0.02351 -0.01621 0.00160 0.02081
49 0.00297 0.00191 -0.01075 -0.03210 -0.00085 -0.00399
50 -0.01119 -0.01082 0.04636 -0.01680 0.00134 0.00732
51 0.00186 0.00091 -0.01445 -0.03868 0.00047 0.03281
52 0.00393 0.00024 -0.00192 -0.00101 -0.00046 -0.00365
53 -0.01470 -0.00382 0.00749 0.00637 0.00007 -0.00421
54 0.00836 0.00199 0.00630 0.02760 -0.00210 -0.01478
55 0.00001 -0.00103 -0.00425 0.00183 -0.00077 -0.01270
56 0.01221 0.02248 0.04309 -0.00508 0.00050 0.00765
57 -0.00659 -0.00550 -0.00624 -0.00494 0.00331 0.05299
58 0.00107 0.00236 -0.00176 0.00674 0.00049 0.00648
59 0.00156 0.00229 0.00070 0.00612 0.00055 0.00900
60 0.00048 -0.00035 0.00105 0.00009 -0.00049 -0.01128
61 -0.00238 -0.00122 -0.00379 -0.04464 0.00278 0.05876
62 0.00049 0.00248 0.00276 0.00244 -0.00105 -0.01654
63 0.00349 0.00134 0.00344 0.03268 -0.00400 -0.06347
64 0.00020 -0.00076 -0.00366 0.05663 0.00983 0.14617
65 0.01082 0.02021 0.00517 -0.01579 -0.00214 0.00076
66 -0.00448 -0.01494 -0.00901 -0.09286 -0.00355 -0.02965
67 0.11689 -0.07359 -0.00259 -0.07274 -0.11261 0.07348
68 -0.46963 0.30472 -0.01766 -0.00793 0.46146 -0.01501
69 0.10494 -0.06884 0.01275 0.08982 -0.10294 -0.01362
70 0.06389 -0.05057 0.01439 0.06756 0.16791 0.06411
71 -0.24516 0.20534 -0.01851 0.01652 -0.66914 0.06371
72 0.04692 -0.04354 -0.00563 -0.04984 0.14701 0.06075
73 -0.08524 0.04025 -0.00279 -0.10963 -0.04382 -0.06429
74 0.35866 -0.15729 -0.01678 -0.02293 0.15444 -0.01138
75 -0.07643 0.02975 0.00379 0.03886 -0.02836 0.04547
76 0.00015 0.00429 -0.00032 0.01491 -0.00233 -0.00554
77 0.00169 -0.01997 0.00967 0.00203 0.00581 -0.00291
78 0.00361 0.00625 -0.00150 -0.02061 -0.00184 -0.00934
79 0.03832 0.06396 0.09325 -0.00074 -0.00077 -0.01728
80 -0.29052 -0.48694 -0.73099 0.04721 0.00046 -0.00199
81 0.06012 0.10302 0.16285 -0.02524 0.00179 0.03605
82 -0.00083 -0.00454 -0.00436 -0.01983 -0.00007 0.02170
83 0.00339 0.00476 0.00040 0.03729 -0.00425 -0.09255
84 -0.00068 -0.00265 0.00050 -0.02199 0.00191 0.04495
49 50 51 52 53 54
P.Frequency 1011.31 1066.60 1092.72 1101.57 1150.84 1176.59
1 -0.00034 -0.00184 0.01620 -0.00810 -0.00161 -0.00456
2 -0.00837 0.00547 -0.02431 0.01197 0.00376 0.00148
3 -0.00837 0.02706 -0.06102 0.02863 0.00611 0.00137
4 0.04541 0.03877 -0.00608 -0.00425 -0.01754 -0.00786
5 0.02599 0.00574 0.03495 -0.02021 -0.01272 -0.00502
6 0.01367 -0.03257 0.07143 -0.03530 -0.01029 -0.00234
7 -0.02544 0.02548 -0.02965 0.02044 0.01266 0.00810
8 -0.05040 -0.04830 0.02319 -0.00572 0.00192 -0.00052
9 -0.06792 -0.06734 0.03347 -0.00738 0.01770 -0.00527
10 -0.05631 0.00165 -0.00261 -0.00857 -0.05077 0.01076
11 0.01455 0.03741 -0.02150 0.00353 -0.01672 0.00452
12 0.05103 0.04580 -0.02587 0.00308 -0.02775 0.00720
13 0.04879 0.08588 -0.02658 -0.02676 -0.17713 0.04873
14 0.10565 0.05093 0.03763 -0.07596 -0.23371 0.02968
15 0.27063 0.16444 0.00747 -0.10025 -0.40473 0.08169
16 0.07453 -0.00219 0.02110 -0.00649 0.07025 -0.02430
17 0.00198 0.00037 -0.00379 0.00879 0.03267 -0.00909
18 -0.01967 0.02374 -0.03306 0.03801 0.07779 -0.01825
19 0.04368 -0.03781 0.03172 -0.00000 0.07109 -0.01750
20 -0.00659 -0.00547 0.00100 0.01013 0.02602 0.00004
21 -0.05205 0.00191 -0.00326 0.02908 0.03645 0.01476
22 0.06424 -0.03814 0.03218 -0.01950 -0.03153 0.00393
23 0.01346 -0.01254 0.02135 -0.01107 -0.00816 0.00335
24 -0.01486 0.00397 0.04009 -0.01600 0.00002 0.00964
25 -0.03085 -0.03672 -0.04515 0.02120 0.01190 0.01072
26 0.00579 -0.02090 -0.01987 0.00319 0.00105 0.00027
27 0.05593 -0.04624 -0.03919 -0.00853 -0.00566 -0.01288
28 -0.02945 -0.00364 -0.00869 0.00177 -0.01233 -0.01529
29 -0.01389 0.00632 0.00653 0.00404 0.00239 -0.00277
30 -0.02107 0.03008 0.04245 0.01406 0.01927 0.00866
31 -0.00639 0.02254 0.00720 -0.04982 0.03170 0.03563
32 -0.00724 -0.00002 -0.01677 -0.02852 0.00139 0.00755
33 -0.02148 -0.03123 -0.08916 -0.07389 -0.02850 -0.00787
34 0.00894 0.00857 0.02380 0.04829 -0.02226 -0.02587
35 -0.00047 0.00573 0.00475 0.00147 -0.00260 -0.01846
36 -0.01274 0.01778 -0.00280 -0.04675 0.01320 -0.05358
37 0.07468 -0.05477 0.01255 0.04367 0.04260 -0.01981
38 0.02510 -0.01771 0.01197 0.03441 0.00621 0.00225
39 0.02602 -0.01655 0.04146 0.11010 -0.01868 0.03276
40 -0.02011 0.04571 0.02593 -0.03193 -0.01960 0.00981
41 -0.01076 0.02071 0.01386 -0.00738 -0.00520 0.00833
42 -0.02476 0.04275 0.03560 0.00032 -0.00081 0.02677
43 -0.07645 0.03353 -0.04489 -0.00833 -0.08024 -0.02351
44 -0.02542 0.02692 0.01189 -0.00147 -0.00501 0.00927
45 -0.02221 0.08232 0.09918 0.00141 0.06287 0.06444
46 -0.06271 -0.01102 -0.04257 0.04361 -0.02367 0.03710
47 -0.01018 -0.00279 -0.01147 0.00767 -0.00644 0.00621
48 0.00134 -0.00572 -0.00835 -0.00457 -0.01329 -0.00305
49 0.01142 0.01035 0.01648 -0.00659 0.00970 0.00040
50 0.00266 -0.00092 -0.00326 -0.00248 -0.00538 -0.00239
51 -0.00050 -0.00969 -0.03520 -0.00402 -0.03222 -0.01338
52 0.00063 0.00238 0.00537 0.00437 -0.00506 0.00731
53 0.00879 -0.01266 -0.00962 0.00000 -0.00048 -0.00411
54 0.03798 -0.06167 -0.05368 -0.00624 0.00262 -0.02874
55 -0.01012 0.00189 -0.00175 0.00316 0.00514 -0.00218
56 0.00461 -0.00461 0.00536 -0.00518 -0.00801 0.00113
57 0.03268 -0.02270 0.02655 -0.02659 -0.04059 0.00638
58 -0.00125 0.00457 -0.00477 0.00217 0.00201 0.00027
59 0.00959 -0.00621 0.00609 -0.00220 -0.00259 0.00168
60 0.00363 0.02940 -0.02546 0.01261 0.01549 -0.00017
61 -0.05685 -0.06258 -0.03762 0.02768 0.02150 0.02602
62 0.03831 0.05622 0.00480 -0.00788 -0.01320 -0.02063
63 0.08487 0.12698 0.03142 -0.03271 -0.03476 -0.04799
64 0.12731 0.11499 -0.04493 0.01026 -0.01995 0.01525
65 -0.09904 -0.05177 0.01420 0.00485 0.03168 -0.00967
66 -0.24101 -0.19980 0.07026 -0.00753 0.03051 -0.00422
67 0.04722 0.00867 -0.10997 -0.45448 0.23558 0.51327
68 0.00770 -0.01115 -0.05447 -0.12412 0.04915 0.11533
69 -0.02952 -0.02736 -0.08282 -0.05912 -0.03922 -0.03106
70 -0.04258 0.11825 0.11092 0.02050 -0.02803 -0.26335
71 -0.02918 0.07459 0.06670 -0.01214 -0.00920 -0.16687
72 -0.10740 0.21567 0.15325 -0.10735 -0.00152 -0.48691
73 0.06043 -0.03219 -0.01663 -0.13802 0.13777 -0.18484
74 0.02644 -0.02108 0.01407 0.05586 -0.00681 0.02079
75 0.04966 -0.05357 0.09521 0.42590 -0.17702 0.31069
76 0.02818 -0.06639 -0.05081 0.03596 0.00931 -0.03846
77 -0.00178 0.01358 0.01123 -0.01425 -0.00658 0.01279
78 -0.04705 0.15099 0.12204 -0.09736 -0.03817 0.11216
79 -0.06469 -0.01332 -0.00840 0.00405 -0.07466 0.03962
80 0.01614 0.00209 0.00077 -0.00554 0.02199 -0.01570
81 0.11209 0.00873 0.03125 -0.01658 0.11037 -0.06283
82 -0.07602 -0.18752 0.16210 -0.08024 -0.10167 -0.00290
83 0.09230 0.32361 -0.27561 0.14656 0.18759 -0.00221
84 -0.05682 -0.18608 0.16040 -0.08386 -0.10843 0.00155
55 56 57 58 59 60
P.Frequency 1180.72 1202.77 1222.63 1232.97 1270.88 1280.95
1 0.01611 -0.03021 -0.02667 -0.00331 -0.00348 -0.03135
2 -0.01272 0.00459 0.00275 0.01300 -0.00573 0.01359
3 -0.02709 -0.00394 -0.00852 0.03958 -0.02215 0.03075
4 0.01202 -0.05023 -0.04760 0.04638 -0.01826 0.03627
5 0.03295 -0.02210 -0.01331 -0.01788 0.02296 -0.01533
6 0.05026 0.02218 0.03958 -0.08426 0.07552 -0.04542
7 -0.04492 0.03850 0.01296 -0.00894 -0.03395 -0.00663
8 -0.02267 0.01060 0.00448 -0.00877 -0.01285 -0.01764
9 0.01490 0.00584 0.00500 -0.01450 -0.01023 -0.03333
10 0.04237 0.02624 0.00024 -0.01267 0.05695 -0.01210
11 -0.00443 0.00584 0.00318 -0.00477 0.01303 0.00034
12 -0.04442 -0.00999 -0.00800 0.01527 0.00614 0.01948
13 0.01558 0.16310 -0.01489 0.02115 -0.12682 -0.09600
14 -0.20334 -0.04798 -0.07814 0.05317 0.16491 0.09636
15 -0.27866 0.11326 -0.10514 0.11522 -0.08219 0.00359
16 -0.02994 -0.04932 0.02937 -0.03588 -0.05250 -0.00906
17 -0.00652 -0.03130 0.00767 -0.01066 0.01832 0.00623
18 -0.05415 -0.11173 0.01317 -0.01992 0.10857 0.02717
19 0.00808 0.01020 0.01242 0.00484 -0.05014 0.01677
20 -0.01750 0.00455 0.00741 0.01273 -0.00994 0.01211
21 -0.05190 0.02385 0.01681 0.04345 -0.00819 0.03217
22 0.08082 0.00616 0.03377 0.02960 0.09690 0.09921
23 0.01980 0.01887 0.01512 0.00091 0.00179 0.02413
24 -0.01211 0.04472 0.00855 -0.02128 -0.07311 -0.01793
25 -0.03850 0.00955 0.01294 0.03421 -0.00977 -0.05495
26 -0.00438 -0.00045 0.00701 0.01403 0.00213 -0.01094
27 0.02097 -0.01468 0.02019 0.02056 0.02067 0.01736
28 -0.01430 0.00420 -0.01829 -0.08308 -0.07204 0.02334
29 -0.00668 0.00180 -0.00654 -0.01974 -0.01788 -0.00503
30 -0.00963 0.00886 -0.00933 0.01035 0.00503 -0.04886
31 -0.00992 0.00687 -0.00048 0.00587 -0.01529 0.00189
32 -0.00097 -0.00208 0.00415 -0.00426 -0.00795 0.00696
33 0.00852 -0.01905 0.01950 -0.02664 -0.01998 0.03054
34 0.01399 -0.00121 -0.00884 -0.00125 0.01963 0.02936
35 0.00254 0.00192 -0.00246 0.00028 0.00360 0.00422
36 -0.00565 0.01067 -0.00221 0.00130 -0.00579 -0.01273
37 -0.01690 0.04093 -0.05113 0.00553 0.01093 -0.01004
38 -0.00381 0.00932 -0.01200 0.00061 0.00038 0.00258
39 0.00022 -0.00136 0.00086 -0.00360 -0.00726 0.02368
40 0.01048 -0.03387 0.07831 0.03545 -0.00464 -0.02370
41 0.00244 -0.00782 0.01269 -0.00261 -0.00353 0.02242
42 -0.00127 0.00299 -0.02894 -0.05241 -0.01800 0.12839
43 0.02951 -0.05385 -0.02115 -0.10759 0.00654 -0.00672
44 0.00392 -0.00177 -0.02286 -0.02555 0.01054 -0.00363
45 -0.01259 0.04057 -0.07530 -0.00301 0.03800 -0.00912
46 -0.00841 0.04832 -0.05040 0.07756 0.06520 -0.01613
47 -0.00043 0.00999 -0.01036 0.01477 0.00908 -0.00752
48 0.00907 0.00705 -0.00210 -0.00281 -0.01606 -0.02230
49 0.00046 -0.00550 0.00258 -0.00701 -0.00205 -0.00002
50 0.00197 -0.00547 0.00158 -0.00440 0.00144 0.00087
51 0.00899 -0.02365 0.00329 -0.01691 0.00879 0.00707
52 0.00226 -0.01283 0.03368 0.01794 -0.01516 0.00702
53 0.00044 -0.00141 0.00702 0.00864 -0.00068 -0.01211
54 -0.00004 0.00629 -0.00446 0.01975 0.01574 -0.06711
55 -0.00731 -0.00723 0.00220 -0.00698 -0.00204 0.00026
56 0.00811 0.01093 -0.00106 0.00042 -0.01011 -0.00359
57 0.04356 0.05556 -0.00850 0.00755 -0.04884 -0.01679
58 0.01102 0.00924 0.00039 -0.00002 -0.00530 -0.00215
59 -0.01301 -0.00095 0.00109 0.00200 -0.00988 -0.00253
60 0.03840 0.01974 0.00534 -0.00487 0.00255 -0.00173
61 -0.08371 0.19030 0.18775 -0.03452 0.06256 0.13879
62 0.05861 -0.16535 -0.16380 0.05225 -0.06625 -0.10125
63 0.13865 -0.36348 -0.35990 0.08783 -0.12536 -0.24741
64 -0.27416 0.14544 0.18366 -0.26128 0.12839 -0.18607
65 0.06820 -0.03299 -0.05409 0.06102 -0.07121 0.01871
66 0.23728 -0.09545 -0.16597 0.26132 -0.15983 0.18210
67 0.01951 -0.03250 -0.07055 0.07906 0.16855 -0.13001
68 0.00710 -0.01509 -0.01133 0.01257 0.03392 -0.02314
69 0.00554 -0.01578 0.02037 -0.03515 -0.03090 0.03811
70 0.00488 0.03633 0.03934 0.13482 0.10519 -0.05435
71 -0.00070 0.02864 0.02873 0.08363 0.05833 -0.05018
72 -0.01838 0.08087 0.08772 0.24500 0.14693 -0.16836
73 -0.07637 0.15794 -0.15416 0.00709 0.00719 0.15155
74 0.00442 -0.00253 -0.00341 -0.00174 0.00196 -0.01671
75 0.09671 -0.19529 0.16293 -0.01276 0.00046 -0.23510
76 -0.01029 0.05205 -0.13737 -0.06748 0.05583 -0.02721
77 0.00632 -0.02712 0.07558 0.04267 -0.02811 -0.00200
78 0.03488 -0.18314 0.49829 0.27287 -0.18895 0.03966
79 0.02682 0.08985 -0.02691 0.07067 0.05832 0.00749
80 -0.00166 -0.02041 0.00567 -0.02175 -0.02563 -0.00570
81 -0.03690 -0.14245 0.04815 -0.11946 -0.10346 -0.00783
82 -0.23662 -0.13171 -0.03874 0.02389 0.02969 0.02681
83 0.38821 0.19420 0.06185 -0.04314 -0.03385 -0.03801
84 -0.23004 -0.11547 -0.03604 0.02486 0.02355 0.02445
61 62 63 64 65 66
P.Frequency 1300.58 1326.24 1348.10 1357.84 1385.89 1404.94
1 -0.03226 0.00093 -0.01055 -0.00667 0.00037 -0.00935
2 0.01161 -0.00035 0.00003 0.00000 -0.00050 -0.00027
3 0.02658 0.00250 0.00093 0.00058 -0.00159 -0.00291
4 0.03490 0.00213 -0.01903 0.00333 0.01189 0.03330
5 -0.01757 -0.00116 -0.00297 -0.00176 -0.00140 0.01547
6 -0.04868 -0.01651 0.00349 -0.00518 -0.00510 0.02324
7 0.01046 0.00251 0.02259 0.01036 -0.01393 0.00033
8 -0.00731 0.00547 -0.04354 -0.00195 0.02439 0.01997
9 -0.02601 -0.00941 -0.06622 -0.00960 0.04095 0.02395
10 -0.02407 0.05793 0.00796 -0.00034 -0.00408 -0.02629
11 -0.00800 -0.01815 0.05524 -0.00444 -0.03168 -0.05045
12 0.00099 0.02639 0.11729 0.01119 -0.05992 -0.09731
13 -0.03931 -0.57224 -0.08319 -0.12209 -0.00160 0.00917
14 0.09397 0.60381 -0.23039 0.08605 0.12240 0.21281
15 0.08120 -0.20398 -0.27606 -0.06342 0.08921 0.19984
16 0.00232 -0.01851 0.01778 0.02959 0.02794 0.05483
17 -0.00133 0.00690 0.00337 -0.00013 0.00083 0.00778
18 -0.00635 -0.04496 -0.02788 -0.03982 -0.00728 0.01624
19 0.03342 0.03873 -0.07525 -0.01725 -0.02329 -0.11326
20 0.01547 -0.00038 -0.03942 -0.00702 -0.00786 -0.02324
21 0.03403 -0.02460 -0.08304 -0.01258 -0.01745 -0.01592
22 0.03958 -0.03302 0.01808 -0.02241 -0.03517 0.01197
23 0.02211 0.00164 0.03635 0.01048 -0.00239 0.00097
24 0.02682 0.03428 0.09386 0.05146 0.02241 -0.00644
25 -0.02602 -0.00202 0.01655 0.05496 0.07997 -0.02431
26 -0.01126 -0.00153 0.00189 0.01254 0.02709 -0.00865
27 -0.01575 -0.00863 -0.00808 -0.00579 0.02902 -0.00920
28 0.00498 0.03412 0.00755 -0.11439 -0.06110 0.02248
29 0.00519 0.00940 -0.00974 -0.01514 -0.04276 0.00732
30 0.01316 0.00346 -0.04966 0.06101 -0.12188 0.01191
31 -0.03955 0.00886 -0.01246 0.01553 -0.09996 0.05113
32 -0.01199 0.00182 -0.00160 0.00192 -0.02316 0.01249
33 -0.01005 -0.00035 0.00745 -0.00756 0.00775 -0.00222
34 -0.00549 -0.01241 0.00220 0.00965 0.06190 -0.02205
35 0.00368 0.00021 0.00461 -0.01638 0.01955 -0.00327
36 0.02344 0.01450 0.01785 -0.08747 0.01938 0.00988
37 0.00885 0.00687 0.00856 -0.03580 0.03763 -0.01866
38 -0.00811 0.00058 -0.00175 0.00632 -0.00106 -0.00082
39 -0.04820 -0.00738 -0.01715 0.07091 -0.04934 0.01796
40 0.00559 -0.00856 -0.00977 0.06022 -0.05981 0.01608
41 -0.01576 -0.00737 -0.00617 0.03003 0.00110 -0.00554
42 -0.07655 -0.02218 -0.01847 0.06848 0.07024 -0.04573
43 0.09564 -0.02227 -0.01846 0.02608 0.02439 -0.02835
44 0.03343 -0.00485 0.00650 -0.01355 0.01585 -0.00353
45 0.05050 0.00114 0.04624 -0.08616 0.04989 0.01310
46 -0.08704 0.00234 0.05927 -0.02821 -0.00706 0.07130
47 -0.01557 0.00049 0.01634 -0.00370 0.00001 0.01992
48 0.01209 0.00709 0.02792 0.01231 0.01000 0.03080
49 0.01128 0.00036 -0.00600 -0.00387 0.00334 -0.01205
50 -0.00382 0.00010 -0.00217 -0.00018 -0.00079 -0.00512
51 -0.02767 -0.00223 -0.00752 0.00247 -0.00725 -0.01639
52 -0.02069 0.00750 0.00123 -0.01969 0.01031 -0.00081
53 0.00390 0.00346 0.00171 -0.00822 -0.00409 0.00296
54 0.04350 0.00745 0.00615 -0.01785 -0.03337 0.01569
55 0.00808 -0.00600 0.01587 0.01234 0.00553 0.03289
56 0.00064 0.00086 -0.00217 0.00238 0.00250 0.00078
57 -0.00240 0.01767 -0.01490 0.00776 0.00868 -0.01273
58 -0.00004 -0.00003 -0.00591 -0.00034 0.00211 0.00282
59 -0.00228 -0.03787 0.01148 -0.00476 -0.00552 -0.00574
60 0.00080 0.02598 -0.01986 0.00373 0.00993 0.01606
61 0.14557 -0.02047 0.02359 0.02052 0.00142 0.06137
62 -0.11167 0.01449 -0.01902 -0.01573 0.00079 -0.05104
63 -0.26401 0.03798 -0.05325 -0.04309 -0.00449 -0.11747
64 -0.16447 0.05355 -0.09388 -0.03702 0.04725 -0.07035
65 0.03657 -0.03765 -0.01047 0.00626 0.00051 0.02959
66 0.18075 -0.03056 0.05866 0.04834 -0.02234 0.12111
67 0.15639 -0.06566 -0.05018 0.16671 0.10530 -0.13189
68 0.03346 -0.01499 -0.01008 0.03470 0.02342 -0.03127
69 -0.01804 0.00446 0.00951 -0.01811 -0.00832 0.00892
70 0.04850 -0.04648 -0.00447 0.12205 0.08226 -0.07169
71 0.03583 -0.02188 -0.00152 0.05583 0.03174 -0.03358
72 0.11942 -0.04521 0.00554 0.11684 0.05177 -0.07617
73 -0.17774 -0.01000 -0.01246 0.05062 -0.02921 0.02714
74 0.01532 0.00127 0.00031 -0.00234 0.00536 -0.00761
75 0.26455 0.01756 0.01471 -0.06305 0.06893 -0.06788
76 0.06305 -0.02680 -0.01059 0.08477 -0.05063 0.00285
77 -0.02608 0.01800 0.00675 -0.04884 0.01621 0.00257
78 -0.20481 0.10362 0.04124 -0.31402 0.15138 0.00374
79 -0.04731 0.02619 -0.12887 -0.09869 -0.05551 -0.21855
80 0.02240 -0.01030 0.02219 0.02478 0.01588 0.05846
81 0.08594 -0.05701 0.19601 0.16938 0.10556 0.38422
82 0.01416 -0.04897 0.07538 -0.01226 -0.03758 -0.06518
83 -0.01221 0.07232 -0.13382 0.01367 0.06540 0.10958
84 0.00995 -0.04639 0.07519 -0.00968 -0.03729 -0.06120
67 68 69 70 71 72
P.Frequency 1453.64 1485.38 1494.12 1536.94 1572.63 1582.33
1 -0.01961 0.00219 -0.00348 -0.02004 0.00590 0.00728
2 -0.00412 -0.00023 -0.00103 0.00588 0.00202 0.00253
3 -0.00979 -0.00097 -0.00274 0.01757 0.00505 0.00710
4 0.03940 -0.00782 0.00259 0.14222 -0.02580 -0.03235
5 0.03059 0.00070 0.00921 0.00052 -0.02674 -0.03139
6 0.05531 0.00380 0.02101 -0.07769 -0.05030 -0.05563
7 0.03786 0.00856 0.01348 -0.14712 -0.01309 -0.02010
8 -0.00929 0.00013 -0.00716 0.00835 0.01137 0.01258
9 -0.04090 -0.00332 -0.02033 0.09064 0.02791 0.02966
10 -0.03380 -0.00458 0.00711 0.03138 -0.01398 0.02332
11 -0.01434 -0.00311 0.00922 0.01119 -0.01326 0.00113
12 -0.03330 -0.00390 0.00954 -0.00170 -0.02288 -0.02979
13 0.06313 -0.01504 0.02765 0.03065 -0.01157 0.11421
14 0.05046 0.01410 -0.00866 -0.13734 0.01498 -0.00064
15 0.16509 -0.00092 0.02436 -0.14905 0.00571 0.10011
16 -0.00562 0.01693 -0.04417 0.01136 0.05646 -0.14387
17 0.01379 0.00020 -0.00449 -0.00008 0.01132 -0.00725
18 0.08892 -0.01214 0.00405 -0.01016 0.02446 0.05849
19 0.04718 -0.03174 0.01579 -0.01899 -0.02908 0.10328
20 -0.02777 -0.00212 -0.00055 -0.01153 -0.01090 -0.00342
21 -0.12852 0.01241 -0.01178 -0.02814 -0.02341 -0.07469
22 -0.06751 0.00384 -0.00883 -0.01044 0.03480 0.03160
23 0.00618 -0.00187 -0.00478 0.01468 0.02626 0.02815
24 0.08036 -0.00857 -0.00600 0.05172 0.04658 0.05524
25 0.02044 -0.03994 -0.00768 -0.01333 -0.01110 -0.00773
26 0.00187 -0.01412 -0.00620 -0.00860 -0.00411 -0.00029
27 -0.01404 -0.01600 -0.01904 -0.01860 -0.00304 0.00410
28 -0.00326 0.12276 -0.00669 -0.00508 0.05710 -0.00342
29 0.00231 0.03975 0.02190 0.00955 0.00131 -0.00572
30 0.01541 0.04041 0.10460 0.04169 -0.05930 -0.02192
31 0.01027 -0.07878 -0.05910 0.00451 -0.04615 0.04573
32 0.00198 -0.01112 -0.02390 -0.00333 -0.00025 0.01729
33 -0.00218 0.03766 -0.04208 -0.01915 0.05065 0.02725
34 -0.00896 -0.03397 0.05523 0.00705 -0.00649 -0.04724
35 -0.00318 -0.02194 0.01362 0.00529 -0.02446 -0.02110
36 -0.00521 -0.06140 0.00044 0.01709 -0.10456 -0.04384
37 0.00826 0.06995 0.00556 0.00345 -0.04381 0.01894
38 0.00193 0.00878 0.01268 -0.00118 0.01632 0.00497
39 -0.00216 -0.03934 0.05312 -0.00773 0.12368 0.00014
40 -0.00568 -0.02225 -0.12257 -0.00738 0.00396 -0.00853
41 -0.00238 0.00947 -0.04003 -0.00305 -0.01618 0.00135
42 -0.00225 0.06812 -0.04192 -0.00481 -0.07760 0.01679
43 -0.01421 -0.05657 0.06925 -0.00089 0.01820 -0.01408
44 -0.00485 -0.02604 0.00541 -0.00277 0.01616 -0.00208
45 -0.00608 -0.05507 -0.05199 -0.01117 0.05673 0.00477
46 0.01274 0.04500 0.00161 0.02164 -0.01563 -0.00228
47 -0.01019 0.00153 0.00739 -0.00397 0.00146 0.00857
48 -0.06715 -0.03661 0.03564 -0.04271 0.02243 0.04371
49 0.00354 -0.01304 -0.00399 -0.00398 0.00820 0.00207
50 0.01390 0.00435 -0.00390 0.00564 -0.00068 -0.00581
51 0.06498 0.03120 -0.01444 0.03262 -0.01215 -0.02752
52 0.00239 0.00265 0.03462 0.00124 0.00564 0.00168
53 0.00091 -0.00214 0.00815 0.00136 0.00287 -0.00072
54 0.00216 -0.01349 -0.00436 0.00437 0.00753 -0.00526
55 -0.02533 0.00784 0.01690 -0.00631 -0.02121 0.03248
56 -0.00480 0.00042 0.00040 0.00110 -0.00229 -0.00060
57 -0.01104 -0.00124 -0.00819 0.00759 0.00208 -0.02635
58 0.00191 0.00049 0.00084 0.00017 -0.00012 0.00445
59 0.00147 -0.00031 -0.00098 -0.00373 0.00075 -0.00366
60 0.00523 0.00188 -0.00076 -0.00542 0.00222 0.00353
61 0.08235 -0.00533 0.01814 0.07830 -0.02818 -0.04128
62 -0.07785 0.00593 -0.01848 -0.05935 0.02965 0.03639
63 -0.17129 0.01108 -0.03583 -0.14013 0.05655 0.07942
64 -0.16922 -0.00522 -0.03058 0.13269 0.05304 0.08325
65 0.05361 0.00285 0.01302 -0.07812 -0.01586 -0.02165
66 0.18933 0.01314 0.02731 -0.22824 -0.03935 -0.08790
67 -0.00957 0.27563 0.21570 0.02129 0.11873 -0.05543
68 -0.00307 0.07618 0.03872 0.00042 0.04032 -0.00473
69 -0.00103 0.02780 -0.06107 -0.02052 0.04549 0.03495
70 -0.00054 0.15761 0.02069 -0.02020 0.11603 0.02816
71 0.00359 0.10379 -0.01002 -0.01376 0.05375 0.02585
72 0.01331 0.29691 -0.08018 -0.03853 0.11211 0.09714
73 -0.00618 -0.07752 0.17068 0.00132 0.12891 -0.01744
74 0.00411 0.02859 -0.00734 -0.00060 -0.00490 0.01020
75 0.02047 0.22323 -0.22896 -0.00482 -0.17024 0.06793
76 -0.00778 -0.00288 -0.08890 0.00077 -0.01131 -0.00312
77 0.00521 -0.00063 0.05280 0.00246 0.00853 -0.00026
78 0.02662 0.00488 0.34174 0.00530 0.04528 0.00646
79 0.13836 -0.05501 -0.09067 0.02141 0.12969 -0.16441
80 -0.03431 0.01158 0.02570 0.00203 -0.03534 0.04660
81 -0.25004 0.10194 0.14569 -0.01712 -0.24101 0.28782
82 -0.02472 -0.01344 0.00906 0.02684 -0.01419 0.00075
83 0.03301 0.01566 -0.01153 -0.02381 0.02221 0.00704
84 -0.01919 -0.00988 0.00637 0.01315 -0.01270 -0.00277
73 74 75 76 77 78
P.Frequency 1605.31 1627.60 1643.82 2983.93 3136.68 3141.74
1 0.01636 -0.00768 0.00502 0.00058 0.00002 -0.00013
2 0.00202 -0.00253 0.00004 0.00025 0.00007 -0.00047
3 0.00465 -0.00560 -0.00028 0.00068 0.00013 -0.00100
4 -0.10112 0.05693 -0.03209 0.00041 0.00047 -0.00138
5 -0.04894 0.03553 -0.01186 0.00009 -0.00012 0.00097
6 -0.06018 0.05280 -0.00966 -0.00075 -0.00038 0.00240
7 0.02721 -0.00793 0.01268 -0.00374 -0.01144 0.05319
8 0.01545 -0.01015 0.00278 -0.00364 -0.00925 0.04357
9 0.01304 -0.01521 -0.00101 -0.00228 -0.00747 0.03551
10 -0.01001 0.02294 -0.00297 0.05586 -0.00117 0.00448
11 -0.01451 0.01309 -0.00352 0.03787 -0.00059 0.00154
12 -0.02576 0.02369 0.00457 -0.04102 0.00100 -0.00310
13 0.01262 0.00916 -0.02721 -0.65608 0.01329 -0.04080
14 0.04906 -0.02407 0.01247 -0.48247 0.00871 -0.02649
15 0.06290 -0.03338 -0.01971 0.49858 -0.01003 0.03082
16 -0.00278 -0.07238 0.02871 0.00144 0.00004 0.00041
17 0.00042 -0.01615 -0.00334 0.00016 0.00003 0.00020
18 0.00270 -0.03901 -0.03687 -0.00149 -0.00003 0.00070
19 -0.00088 0.05366 -0.02940 -0.00075 -0.00005 -0.00062
20 -0.00344 0.01886 0.00499 0.00046 -0.00002 0.00019
21 -0.00562 0.03721 0.03982 0.00074 -0.00016 0.00090
22 0.07420 -0.06674 0.03170 -0.00016 -0.00001 -0.00008
23 0.04239 -0.03808 0.00965 -0.00026 -0.00002 0.00008
24 0.06180 -0.05307 0.00295 -0.00057 0.00010 -0.00030
25 -0.00451 0.01382 0.00308 -0.00002 0.00021 0.00039
26 -0.00364 0.00762 0.00042 0.00009 0.00011 0.00004
27 -0.00961 0.01391 -0.00151 0.00014 0.00019 0.00005
28 -0.00042 0.03533 -0.06839 -0.00034 -0.00002 -0.00000
29 0.00727 -0.00620 -0.01676 -0.00007 -0.00008 0.00015
30 0.03250 -0.06676 0.00190 -0.00040 -0.00018 0.00093
31 -0.06100 -0.04272 0.10461 0.00001 -0.00048 -0.00013
32 -0.02369 -0.00528 0.03032 -0.00010 0.00203 -0.00021
33 -0.03995 0.02394 0.01995 -0.00010 0.00961 -0.00074
34 0.06612 0.01544 -0.07130 -0.00039 0.03156 -0.00047
35 0.03183 -0.00373 -0.02909 -0.00007 0.00397 0.00008
36 0.07204 -0.03464 -0.05384 0.00016 -0.01720 0.00083
37 -0.03636 -0.04422 0.05357 -0.00078 -0.05803 -0.01624
38 -0.01096 0.00432 0.01258 -0.00015 -0.02101 -0.00595
39 -0.00718 0.06718 -0.00301 -0.00033 -0.03164 -0.00925
40 0.04954 0.04859 -0.10345 0.00002 0.00101 -0.00031
41 0.00816 0.00032 -0.02828 -0.00013 -0.00038 -0.00032
42 -0.01825 -0.05248 -0.01523 -0.00012 -0.00296 -0.00117
43 -0.01937 -0.02357 0.07377 0.00003 0.00004 0.00051
44 -0.00507 0.00737 0.02452 -0.00008 0.00013 0.00007
45 -0.00556 0.06041 0.03580 0.00035 0.00061 -0.00047
46 0.01173 -0.00191 -0.00530 -0.00011 0.00001 0.00008
47 -0.02188 -0.02206 -0.02632 -0.00022 -0.00016 0.00013
48 -0.11757 -0.10135 -0.11975 -0.00111 -0.00060 0.00112
49 -0.00769 -0.00396 -0.00444 -0.00019 -0.00001 0.00012
50 0.01288 0.00946 0.01321 0.00009 0.00010 -0.00020
51 0.07053 0.04720 0.06712 0.00073 0.00036 -0.00130
52 -0.00810 -0.00500 0.01659 0.00023 -0.00049 -0.00027
53 -0.00009 0.00022 0.00312 0.00014 -0.00007 -0.00005
54 0.01070 0.00969 -0.00311 0.00037 0.00038 0.00005
55 0.00712 0.02323 -0.00077 0.00255 0.00080 -0.00235
56 0.00008 0.00349 0.00191 0.00040 0.00017 -0.00066
57 -0.00497 0.00232 0.00944 0.00151 0.00038 -0.00202
58 0.00193 -0.00001 -0.00106 -0.00114 0.00003 -0.00013
59 0.00010 -0.00096 0.00120 0.00204 -0.00004 0.00030
60 0.00524 -0.00230 -0.00004 0.00014 -0.00003 0.00032
61 -0.07892 0.03353 -0.02294 -0.00666 -0.00080 0.00670
62 0.07051 -0.03431 0.02167 0.00017 -0.00015 0.00079
63 0.15205 -0.06707 0.04283 -0.00209 0.00084 -0.00231
64 0.06036 -0.03972 0.00913 0.04284 0.13434 -0.63215
65 -0.00527 0.00155 -0.00003 0.03088 0.11075 -0.52241
66 -0.02023 0.00891 0.00241 0.02816 0.09144 -0.43108
67 0.06129 0.04161 -0.11918 -0.00116 0.00089 0.00061
68 0.00327 0.01578 -0.02205 0.00087 -0.02640 0.00267
69 -0.05214 0.01868 0.03159 0.00401 -0.12071 0.01215
70 -0.04900 0.03699 0.01548 0.00397 -0.37490 0.00132
71 -0.04256 0.01230 0.02821 0.00006 -0.04425 -0.00064
72 -0.14903 0.00357 0.11591 -0.00362 0.21747 -0.00127
73 0.00489 0.05077 0.01762 0.00866 0.67988 0.18778
74 -0.01646 -0.00853 0.01672 0.00317 0.24853 0.06930
75 -0.08282 -0.10248 0.05577 0.00420 0.38264 0.10678
76 0.01917 0.00653 -0.04388 -0.00175 0.00433 0.00256
77 -0.00909 -0.00389 0.02291 -0.00030 0.00314 0.00162
78 -0.06367 -0.03073 0.15503 -0.00122 0.00859 0.00183
79 -0.05247 -0.15247 -0.02244 -0.03332 -0.01184 0.04071
80 0.01562 0.04520 0.00875 -0.00874 -0.00290 0.01005
81 0.12157 0.31848 0.08202 -0.01943 -0.00544 0.02055
82 -0.02131 0.00628 -0.00524 -0.00147 -0.00045 0.00132
83 0.02814 -0.01487 0.00418 0.00564 0.00025 -0.00068
84 -0.01644 0.00736 -0.00278 -0.00644 0.00009 -0.00138
79 80 81 82 83 84
P.Frequency 3178.08 3202.36 3348.09 3746.25 3795.49 3815.22
1 0.00022 -0.00015 0.00072 -0.00029 -0.00015 0.05153
2 0.00000 -0.00007 0.00021 -0.00005 -0.00001 0.00464
3 0.00016 -0.00023 0.00104 -0.00008 -0.00006 0.02997
4 0.00035 0.00004 -0.00124 -0.00034 0.00003 0.00172
5 0.00028 0.00016 -0.00011 -0.00002 0.00003 0.00041
6 0.00083 0.00030 0.00085 0.00029 0.00010 0.00138
7 -0.00563 0.00088 -0.00074 0.00074 0.00002 0.00014
8 -0.00479 0.00079 -0.00209 -0.00020 -0.00003 -0.00020
9 -0.00414 0.00062 -0.00287 -0.00000 -0.00003 -0.00034
10 -0.00080 0.00034 0.00203 0.00040 0.00011 0.00023
11 -0.00092 0.00009 0.00088 0.00005 0.00008 -0.00019
12 0.00077 -0.00017 -0.00067 -0.00104 -0.00009 0.00035
13 0.01290 -0.00310 -0.02678 -0.00435 -0.00180 0.00519
14 0.00928 -0.00165 -0.01720 -0.00019 -0.00136 0.00395
15 -0.00941 0.00238 0.01791 0.00106 0.00146 -0.00409
16 0.00044 0.00011 -0.00065 0.00028 -0.00008 0.00003
17 0.00007 0.00002 -0.00204 -0.00029 -0.00004 0.00005
18 -0.00065 -0.00007 -0.00820 -0.00036 -0.00009 -0.00022
19 -0.00004 -0.00014 -0.00063 0.00018 0.00035 -0.00040
20 -0.00000 -0.00001 -0.00107 -0.00007 0.00002 0.00006
21 -0.00047 -0.00003 -0.00339 -0.00057 -0.00021 0.00003
22 -0.00007 -0.00019 -0.00097 -0.00001 -0.00001 -0.00029
23 -0.00014 -0.00004 0.00055 0.00023 -0.00002 -0.00007
24 -0.00025 0.00004 0.00175 0.00030 -0.00007 0.00008
25 -0.00003 -0.00066 -0.00059 0.00012 0.00007 -0.00001
26 0.00014 -0.00023 -0.00012 0.00007 0.00005 -0.00002
27 0.00065 -0.00021 0.00015 0.00015 0.00013 -0.00005
28 -0.00041 0.00296 0.00084 -0.00004 0.00022 0.00002
29 -0.00029 0.00083 0.00033 -0.00002 -0.00001 0.00002
30 -0.00062 0.00017 0.00097 0.00016 -0.00014 0.00011
31 0.00152 0.00091 -0.00050 -0.00013 0.00015 -0.00001
32 -0.00245 0.01756 -0.00026 -0.00001 0.00003 0.00001
33 -0.01292 0.07886 -0.00084 0.00007 -0.00014 0.00017
34 -0.06084 -0.01793 -0.00150 -0.00013 -0.00015 0.00029
35 -0.00711 -0.00262 -0.00007 0.00000 -0.00011 0.00006
36 0.03534 0.00817 0.00117 0.00010 -0.00036 -0.00007
37 -0.03091 0.00137 -0.00121 -0.00018 0.00089 0.00009
38 -0.01155 0.00023 -0.00049 -0.00005 0.00051 0.00005
39 -0.01841 -0.00038 -0.00085 -0.00010 0.00135 0.00014
40 0.00055 -0.00008 -0.00034 -0.00008 -0.00216 -0.00003
41 -0.00015 0.00003 -0.00002 -0.00003 -0.00086 -0.00001
42 -0.00124 0.00046 0.00033 -0.00012 -0.00142 0.00005
43 -0.00040 0.00021 -0.00022 -0.00018 0.00058 -0.00002
44 -0.00010 0.00021 -0.00058 -0.00011 0.00008 0.00007
45 -0.00004 0.00027 -0.00214 -0.00020 -0.00025 0.00009
46 0.00011 0.00042 0.00193 0.00011 -0.00018 -0.00011
47 -0.00031 0.00014 0.00220 -0.00004 -0.00011 -0.00009
48 -0.00110 0.00027 0.00857 -0.00005 -0.00032 -0.00021
49 -0.00010 -0.00001 0.00177 -0.00001 -0.00020 0.00002
50 0.00009 -0.00011 -0.00077 -0.00001 0.00004 -0.00000
51 0.00056 -0.00043 -0.00524 -0.00008 0.00040 0.00002
52 -0.00090 -0.00098 0.00050 0.00107 -0.05438 -0.00015
53 -0.00025 -0.00042 0.00011 0.00035 -0.01770 -0.00004
54 0.00002 -0.00083 0.00001 0.00035 -0.01683 -0.00006
55 0.00212 -0.00018 -0.05249 -0.00065 -0.00047 0.00075
56 0.00057 -0.00005 -0.01213 -0.00000 -0.00010 0.00010
57 0.00138 -0.00013 -0.02404 -0.00005 -0.00012 0.00014
58 -0.00001 -0.00003 -0.00025 0.01146 0.00025 0.00003
59 0.00004 0.00001 0.00037 -0.02772 -0.00054 -0.00018
60 0.00008 0.00000 0.00022 -0.05219 -0.00105 -0.00026
61 -0.00313 0.00240 -0.01334 0.00447 0.00229 -0.83671
62 0.00011 -0.00013 0.00009 0.00047 0.00042 -0.07317
63 -0.00060 0.00089 -0.00495 0.00327 0.00182 -0.47919
64 0.07451 -0.01186 0.03617 -0.00064 0.00087 -0.00617
65 0.06155 -0.00964 0.03309 -0.00044 0.00084 -0.00286
66 0.05110 -0.00765 0.02736 -0.00021 0.00091 -0.00302
67 -0.00208 0.00152 0.00014 -0.00012 -0.00021 0.00055
68 0.03725 -0.20011 0.00230 0.00002 0.00242 -0.00064
69 0.17097 -0.90817 0.00789 0.00051 0.01099 -0.00309
70 0.70605 0.18066 0.02167 0.00144 -0.00681 -0.00192
71 0.08221 0.02205 0.00272 0.00009 -0.00067 -0.00027
72 -0.41568 -0.10272 -0.01367 -0.00117 0.00451 0.00111
73 0.36004 -0.02100 0.01546 0.00109 -0.00781 -0.00058
74 0.13268 -0.00737 0.00527 0.00039 -0.00324 -0.00032
75 0.20689 -0.01063 0.00780 0.00048 -0.00605 -0.00061
76 0.00805 0.01143 -0.00609 -0.01754 0.88517 0.00280
77 0.00305 0.00285 -0.00262 -0.00559 0.28583 0.00095
78 0.00507 -0.00040 -0.00234 -0.00512 0.26404 0.00037
79 -0.03219 0.00391 0.81153 0.00770 0.00609 -0.01089
80 -0.00810 0.00088 0.20634 0.00231 0.00156 -0.00298
81 -0.01753 0.00085 0.47639 0.00447 0.00408 -0.00756
82 -0.00019 0.00053 -0.00138 -0.18491 -0.00396 0.00023
83 -0.00039 -0.00029 -0.00175 0.44384 0.00882 0.00211
84 -0.00162 0.00049 -0.01055 0.83844 0.01635 0.00555
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.029 0.040 0.029
2 -0.000 || 0.043 -0.049 -0.184
3 0.000 || -0.002 -0.248 0.059
4 0.000 || 0.008 0.255 0.206
5 0.000 || -0.064 0.056 0.388
6 0.000 || -0.229 0.017 -0.244
7 45.719 || 0.086 -0.248 -0.042
8 56.412 || 0.061 -0.066 -0.171
9 104.270 || 0.064 0.071 0.140
10 110.716 || 0.010 -0.012 -0.228
11 162.287 || 0.106 -0.221 0.026
12 176.144 || -0.020 -0.310 -0.542
13 199.579 || -0.084 -0.058 0.190
14 223.221 || 0.397 -0.240 -0.434
15 257.649 || 0.987 0.393 -0.446
16 262.290 || 0.469 0.562 0.414
17 269.734 || 0.241 0.732 0.306
18 280.396 || -0.486 -0.202 0.350
19 308.807 || 0.078 -1.092 -0.061
20 329.391 || 0.069 0.485 0.126
21 362.075 || -0.406 0.203 -0.398
22 386.083 || 0.764 -1.104 0.170
23 394.121 || 0.642 0.167 -0.428
24 403.823 || -0.228 -0.508 0.072
25 435.475 || -1.038 0.271 -0.574
26 462.170 || 0.343 0.026 0.239
27 472.667 || 0.491 0.021 0.580
28 485.819 || -0.802 0.058 0.315
29 506.200 || -0.811 0.141 0.240
30 511.988 || 0.306 -0.213 -0.162
31 539.956 || 0.881 -0.169 -0.418
32 584.689 || -0.520 0.103 -0.353
33 616.812 || 0.531 -0.300 0.033
34 628.180 || 0.905 -0.502 0.468
35 640.883 || -1.070 1.155 0.421
36 645.107 || -0.225 -0.011 -0.090
37 676.384 || 0.305 -0.319 -0.173
38 701.153 || 0.744 -1.238 0.597
39 712.594 || -1.114 0.106 -0.367
40 750.731 || -0.256 0.558 0.200
41 763.576 || 0.306 -1.044 0.737
42 790.019 || 0.600 0.170 0.943
43 818.391 || 0.189 -0.538 0.084
44 822.033 || 0.075 -0.162 0.066
45 843.912 || 0.275 -1.304 0.381
46 894.530 || -0.012 0.624 0.584
47 942.770 || -0.072 0.031 -0.064
48 966.813 || 0.114 -0.894 -1.940
49 1011.306 || -1.107 0.395 -0.092
50 1066.603 || 0.130 1.289 1.732
51 1092.716 || 1.091 -0.074 0.999
52 1101.570 || -1.267 -0.128 -0.588
53 1150.837 || -1.611 0.373 0.898
54 1176.587 || -0.250 -0.367 -0.900
55 1180.716 || 0.623 0.748 0.085
56 1202.774 || 0.314 -0.730 -3.027
57 1222.631 || -0.548 -0.137 -0.046
58 1232.971 || 0.199 -0.370 -1.245
59 1270.884 || -0.371 -0.219 -0.225
60 1280.949 || -0.333 -0.410 -0.495
61 1300.583 || -1.164 -0.790 -1.557
62 1326.240 || 1.467 -0.097 -0.371
63 1348.104 || -0.369 -0.171 -0.112
64 1357.842 || -0.103 -0.071 -0.147
65 1385.888 || -0.103 0.496 2.160
66 1404.942 || 0.422 0.419 0.867
67 1453.639 || 0.757 0.323 0.093
68 1485.378 || 1.237 0.395 0.453
69 1494.124 || 0.341 0.483 1.955
70 1536.937 || 2.338 -0.307 -1.552
71 1572.628 || -0.826 -0.699 -2.182
72 1582.329 || -0.273 -0.221 1.041
73 1605.312 || -0.139 -0.496 -2.011
74 1627.596 || -0.443 -0.313 -1.349
75 1643.820 || -2.063 -0.592 -1.195
76 2983.927 || 0.678 0.439 -0.933
77 3136.677 || -0.245 -0.194 -0.441
78 3141.737 || 0.241 0.040 -0.836
79 3178.078 || -0.231 0.194 0.812
80 3202.360 || -0.439 -0.123 -0.133
81 3348.087 || 1.734 1.134 2.125
82 3746.246 || 0.449 0.133 0.356
83 3795.486 || 0.160 0.411 1.451
84 3815.216 || 0.189 -0.120 -0.733
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000141 0.003 0.138 0.022
2 -0.000 || 0.001660 0.038 1.618 0.257
3 0.000 || 0.002808 0.065 2.737 0.435
4 0.000 || 0.004643 0.107 4.526 0.719
5 0.000 || 0.006842 0.158 6.670 1.059
6 0.000 || 0.004852 0.112 4.730 0.751
7 45.719 || 0.003065 0.071 2.988 0.474
8 56.412 || 0.001617 0.037 1.576 0.250
9 104.270 || 0.001244 0.029 1.213 0.193
10 110.716 || 0.002254 0.052 2.197 0.349
11 162.287 || 0.002630 0.061 2.564 0.407
12 176.144 || 0.016947 0.391 16.521 2.623
13 199.579 || 0.002016 0.047 1.965 0.312
14 223.221 || 0.017495 0.404 17.055 2.708
15 257.649 || 0.057550 1.328 56.103 8.908
16 262.290 || 0.030650 0.707 29.879 4.744
17 269.734 || 0.029818 0.688 29.068 4.615
18 280.396 || 0.017305 0.399 16.869 2.678
19 308.807 || 0.052083 1.202 50.773 8.061
20 329.391 || 0.011091 0.256 10.812 1.717
21 362.075 || 0.015813 0.365 15.415 2.448
22 386.083 || 0.079382 1.831 77.385 12.287
23 394.121 || 0.027017 0.623 26.338 4.182
24 403.823 || 0.013682 0.316 13.338 2.118
25 435.475 || 0.064138 1.480 62.525 9.927
26 462.170 || 0.007597 0.175 7.406 1.176
27 472.667 || 0.025071 0.578 24.440 3.880
28 485.819 || 0.032347 0.746 31.533 5.007
29 506.200 || 0.031835 0.734 31.034 4.927
30 511.988 || 0.007159 0.165 6.979 1.108
31 539.956 || 0.042405 0.978 41.338 6.563
32 584.689 || 0.017573 0.405 17.131 2.720
33 616.812 || 0.016172 0.373 15.766 2.503
34 628.180 || 0.055886 1.289 54.481 8.650
35 640.883 || 0.115120 2.656 112.225 17.818
36 645.107 || 0.002555 0.059 2.491 0.395
37 676.384 || 0.009725 0.224 9.480 1.505
38 701.153 || 0.105970 2.445 103.305 16.402
39 712.594 || 0.060092 1.386 58.580 9.301
40 750.731 || 0.018094 0.417 17.639 2.801
41 763.576 || 0.074863 1.727 72.980 11.587
42 790.019 || 0.055431 1.279 54.037 8.580
43 818.391 || 0.014389 0.332 14.027 2.227
44 822.033 || 0.001568 0.036 1.528 0.243
45 843.912 || 0.083274 1.921 81.180 12.889
46 894.530 || 0.031655 0.730 30.859 4.900
47 942.770 || 0.000438 0.010 0.427 0.068
48 966.813 || 0.198404 4.577 193.414 30.709
49 1011.306 || 0.060222 1.389 58.708 9.321
50 1066.603 || 0.202705 4.677 197.607 31.375
51 1092.716 || 0.095142 2.195 92.749 14.726
52 1101.570 || 0.085303 1.968 83.157 13.203
53 1150.837 || 0.153522 3.542 149.661 23.762
54 1176.587 || 0.043638 1.007 42.540 6.754
55 1180.716 || 0.041359 0.954 40.318 6.401
56 1202.774 || 0.424450 9.792 413.775 65.697
57 1222.631 || 0.013922 0.321 13.572 2.155
58 1232.971 || 0.074856 1.727 72.973 11.586
59 1270.884 || 0.010224 0.236 9.967 1.582
60 1280.949 || 0.022718 0.524 22.147 3.516
61 1300.583 || 0.190928 4.405 186.126 29.552
62 1326.240 || 0.099684 2.300 97.177 15.429
63 1348.104 || 0.007727 0.178 7.533 1.196
64 1357.842 || 0.001615 0.037 1.574 0.250
65 1385.888 || 0.213450 4.924 208.081 33.038
66 1404.942 || 0.047863 1.104 46.659 7.408
67 1453.639 || 0.029692 0.685 28.945 4.596
68 1485.378 || 0.082037 1.893 79.974 12.698
69 1494.124 || 0.180865 4.173 176.316 27.994
70 1536.937 || 0.345465 7.970 336.777 53.471
71 1572.628 || 0.257076 5.931 250.611 39.790
72 1582.329 || 0.052285 1.206 50.970 8.093
73 1605.312 || 0.186847 4.311 182.147 28.920
74 1627.596 || 0.091591 2.113 89.287 14.176
75 1643.820 || 0.261524 6.034 254.947 40.479
76 2983.927 || 0.065993 1.522 64.333 10.214
77 3136.677 || 0.012637 0.292 12.319 1.956
78 3141.737 || 0.032891 0.759 32.064 5.091
79 3178.078 || 0.032537 0.751 31.718 5.036
80 3202.360 || 0.009781 0.226 9.535 1.514
81 3348.087 || 0.381913 8.811 372.307 59.113
82 3746.246 || 0.015008 0.346 14.631 2.323
83 3795.486 || 0.099750 2.301 97.241 15.439
84 3815.216 || 0.025462 0.587 24.821 3.941
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 163454.5s wall: 163868.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 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
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 6.000 1.635
3 6.000 1.635
4 6.000 2.096
5 1.000 1.172
6 6.000 1.635
7 6.000 1.635
8 6.000 1.635
9 8.000 1.576
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 6.000 1.635
17 8.000 1.576
18 8.000 1.576
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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.56506888 -3.04407791 -5.62747778 1.576
2 -3.10446684 -2.09700013 -3.23257381 1.635
3 -5.49770766 -2.34377451 -2.18819604 1.635
4 -6.25122012 -0.99255749 0.11113635 2.096
5 -7.65013976 -2.04733398 1.21167529 1.172
6 -4.02592246 -0.42719422 1.69401952 1.635
7 -1.60741793 -0.28997932 0.71526603 1.635
8 -1.16624741 -1.01769424 -1.86036960 1.635
9 1.15770569 -0.64630797 -3.00448323 1.576
10 3.13067396 0.15273649 -1.66821294 1.635
11 5.39723269 0.41524725 -3.02701134 1.635
12 7.54043848 1.21121554 -1.79313091 1.635
13 7.47790628 1.75677387 0.79577559 1.635
14 5.24054427 1.50203519 2.14369619 1.635
15 2.97984188 0.69095100 0.95763135 1.635
16 0.52985953 0.44932489 2.26721678 1.635
17 0.29822637 0.87104262 4.57680414 1.576
18 5.20988370 2.04619744 4.66732219 1.576
19 -4.53552022 0.02774922 4.19911513 1.576
20 -7.69080878 1.44712338 -0.57107104 1.576
21 -4.15431010 -3.16626013 -6.49713857 1.172
22 -6.88406333 -3.49837779 -3.15851083 1.172
23 5.38784578 -0.02642380 -5.01969425 1.172
24 9.29523126 1.41484223 -2.82400599 1.172
25 9.17024730 2.37980125 1.76723047 1.172
26 6.88524140 2.57982622 5.13026373 1.172
27 -2.88048040 0.41339863 4.96273474 1.172
28 -8.03434459 2.27755839 1.01670245 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 73, 0 ) 0
2 ( 30, 0 ) 0
3 ( 30, 0 ) 0
4 ( 54, 0 ) 0
5 ( 33, 0 ) 0
6 ( 23, 0 ) 0
7 ( 33, 0 ) 0
8 ( 31, 0 ) 0
9 ( 55, 0 ) 0
10 ( 33, 0 ) 0
11 ( 46, 0 ) 0
12 ( 50, 0 ) 0
13 ( 44, 0 ) 0
14 ( 36, 0 ) 0
15 ( 35, 0 ) 0
16 ( 34, 0 ) 0
17 ( 70, 0 ) 0
18 ( 70, 0 ) 0
19 ( 72, 0 ) 0
20 ( 64, 0 ) 0
21 ( 64, 0 ) 0
22 ( 66, 0 ) 0
23 ( 70, 0 ) 0
24 ( 70, 0 ) 0
25 ( 65, 0 ) 0
26 ( 61, 0 ) 0
27 ( 35, 0 ) 0
28 ( 61, 0 ) 0
number of -cosmo- surface points = 1408
molecular surface = 247.304 angstrom**2
molecular volume = 126.594 angstrom**3
G(cav/disp) = 2.097 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 28
No. of electrons : 136
Alpha electrons : 68
Beta electrons : 68
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: 641
number of shells: 263
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.
--- ---------- --------- --------- ---------
O 0.60 49 22.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1336
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 12 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.03267E-07
Largest S eigenvalue : 9.02365E-06
!! The overlap matrix has 12 vectors deemed linearly dependent with
eigenvalues:
1.03D-07 1.75D-07 2.70D-07 3.21D-07 6.55D-07 1.20D-06 1.62D-06 2.55D-06
3.42D-06 4.97D-06 6.57D-06 9.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H9O6 charge=-1 mult=1
Time after variat. SCF: 172436.3
Time prior to 1st pass: 172436.5
Grid integrated density: 135.999842925975
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.07 62073350
Stack Space remaining (MW): 62.25 62254876
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -952.4598343585 -2.38D+03 9.54D-08 7.20D-09172596.4
Grid integrated density: 135.999842925957
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -952.4598343583 2.57D-10 9.16D-08 8.99D-09172754.7
Grid integrated density: 135.999842925982
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.07 62067686
Stack Space remaining (MW): 62.25 62254876
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -952.5634641611 -1.04D-01 2.69D-03 3.66D-02172940.1
Grid integrated density: 135.999843413562
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -952.5735858259 -1.01D-02 3.16D-04 2.69D-02173121.5
Grid integrated density: 135.999844797873
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -952.5760342609 -2.45D-03 1.58D-04 6.69D-03173304.8
Grid integrated density: 135.999844324957
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -952.5765753409 -5.41D-04 5.55D-05 9.53D-04173489.6
Grid integrated density: 135.999844571195
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -952.5766496122 -7.43D-05 2.09D-05 1.44D-04173675.5
Grid integrated density: 135.999844653551
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -952.5766649640 -1.54D-05 6.69D-06 1.88D-05173858.6
Grid integrated density: 135.999844614983
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 7 -952.5766677386 -2.77D-06 1.98D-06 2.72D-06174041.7
Grid integrated density: 135.999844624489
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 8 -952.5766680497 -3.11D-07 6.95D-07 1.85D-07174226.9
Total DFT energy = -952.576668049720
One electron energy = -4167.662584487445
Coulomb energy = 1898.563487588193
Exchange-Corr. energy = -125.903294963068
Nuclear repulsion energy = 1422.842268007762
COSMO energy = 19.583455804839
Numeric. integr. density = 135.999844624489
Total iterative time = 1790.5s
COSMO solvation results
-----------------------
gas phase energy = -952.459834358261
sol phase energy = -952.576668049720
(electrostatic) solvation energy = 0.116833691459 ( 73.31 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.919696D+01
MO Center= 6.1D-01, -3.4D-01, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552796 9 O s 215 0.462794 9 O s
223 0.062504 9 O s 426 -0.025036 16 C s
Vector 2 Occ=2.000000D+00 E=-1.917119D+01
MO Center= 2.8D+00, 1.1D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
475 0.552722 18 O s 476 0.463172 18 O s
484 0.042068 18 O s
Vector 3 Occ=2.000000D+00 E=-1.915779D+01
MO Center= -1.4D+00, -1.6D+00, -3.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552720 1 O s 2 0.463223 1 O s
10 0.040089 1 O s
Vector 4 Occ=2.000000D+00 E=-1.914586D+01
MO Center= -2.4D+00, 1.5D-02, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 0.552731 19 O s 505 0.463138 19 O s
513 0.043253 19 O s
Vector 5 Occ=2.000000D+00 E=-1.912008D+01
MO Center= 1.6D-01, 4.6D-01, 2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 0.552715 17 O s 447 0.463139 17 O s
455 0.054952 17 O s 429 -0.031323 16 C pz
426 0.030261 16 C s
Vector 6 Occ=2.000000D+00 E=-1.911379D+01
MO Center= -4.1D+00, 7.7D-01, -3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.552705 20 O s 534 0.463276 20 O s
542 0.036087 20 O s
Vector 7 Occ=2.000000D+00 E=-1.027523D+01
MO Center= 2.8D-01, 2.4D-01, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 0.565324 16 C s 418 0.452737 16 C s
422 0.036136 16 C s 368 0.033268 14 C s
426 0.031205 16 C s 398 -0.029721 15 C px
136 0.026169 6 C s 252 0.026155 10 C s
Vector 8 Occ=2.000000D+00 E=-1.026184D+01
MO Center= 1.7D+00, 8.1D-02, -8.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565311 10 C s 244 0.452532 10 C s
252 0.056487 10 C s 248 0.031444 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026064D+01
MO Center= 2.8D+00, 7.9D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.565307 14 C s 360 0.452664 14 C s
368 0.046703 14 C s 364 0.036368 14 C s
Vector 10 Occ=2.000000D+00 E=-1.022746D+01
MO Center= -1.6D+00, -1.1D+00, -1.7D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565031 2 C s 31 0.452437 2 C s
39 0.058898 2 C s 35 0.033782 2 C s
Vector 11 Occ=2.000000D+00 E=-1.022358D+01
MO Center= -3.3D+00, -5.2D-01, 6.4D-02, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.563640 4 C s 89 0.451394 4 C s
97 0.063271 4 C s 127 0.044392 6 C s
128 0.035547 6 C s 93 0.031331 4 C s
194 0.025574 8 C s
Vector 12 Occ=2.000000D+00 E=-1.022152D+01
MO Center= -2.1D+00, -2.3D-01, 8.9D-01, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.563552 6 C s 128 0.451173 6 C s
136 0.050565 6 C s 88 -0.044460 4 C s
89 -0.035624 4 C s 132 0.034939 6 C s
Vector 13 Occ=2.000000D+00 E=-1.021704D+01
MO Center= -6.2D-01, -5.4D-01, -9.9D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565056 8 C s 186 0.452169 8 C s
194 0.049834 8 C s 190 0.034230 8 C s
168 -0.026098 7 C pz
Vector 14 Occ=2.000000D+00 E=-1.019836D+01
MO Center= 1.6D+00, 3.7D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.565231 15 C s 389 0.452444 15 C s
393 0.041365 15 C s 397 0.033408 15 C s
314 -0.026252 12 C s
Vector 15 Occ=2.000000D+00 E=-1.019281D+01
MO Center= 4.0D+00, 6.4D-01, -9.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.564939 12 C s 302 0.452604 12 C s
310 0.048143 12 C s 314 -0.044494 12 C s
306 0.037412 12 C s 256 0.035162 10 C s
Vector 16 Occ=2.000000D+00 E=-1.018295D+01
MO Center= -8.5D-01, -1.5D-01, 3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565190 7 C s 157 0.452419 7 C s
165 0.045077 7 C s 161 0.037311 7 C s
Vector 17 Occ=2.000000D+00 E=-1.017814D+01
MO Center= 2.9D+00, 2.2D-01, -1.6D+00, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.564931 11 C s 273 0.452443 11 C s
277 0.039739 11 C s 281 0.037688 11 C s
368 0.031009 14 C s
Vector 18 Occ=2.000000D+00 E=-1.017744D+01
MO Center= 4.0D+00, 9.3D-01, 4.2D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.564979 13 C s 331 0.452537 13 C s
339 0.041380 13 C s 335 0.039920 13 C s
252 0.031960 10 C s
Vector 19 Occ=2.000000D+00 E=-1.014999D+01
MO Center= -2.9D+00, -1.2D+00, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565195 3 C s 60 0.452684 3 C s
68 0.051877 3 C s 64 0.035569 3 C s
Vector 20 Occ=2.000000D+00 E=-1.115513D+00
MO Center= 6.1D-01, -3.0D-01, -1.4D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.496191 9 O s 223 0.352597 9 O s
215 -0.168276 9 O s 248 0.136313 10 C s
214 -0.108851 9 O s 190 0.104024 8 C s
222 0.072118 9 O pz 166 0.069776 7 C px
194 0.064343 8 C s 244 -0.063102 10 C s
Vector 21 Occ=2.000000D+00 E=-1.079335D+00
MO Center= 2.7D+00, 1.0D+00, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 0.492823 18 O s 484 0.354891 18 O s
476 -0.167884 18 O s 364 0.140473 14 C s
368 0.134610 14 C s 475 -0.108800 18 O s
371 -0.088548 14 C pz 451 0.085928 17 O s
397 -0.085403 15 C s 612 0.084292 26 H s
Vector 22 Occ=2.000000D+00 E=-1.060899D+00
MO Center= -1.2D+00, 1.7D-01, 2.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
509 0.381959 19 O s 513 0.280141 19 O s
451 0.274245 17 O s 455 0.222604 17 O s
505 -0.130507 19 O s 422 0.119180 16 C s
132 0.110651 6 C s 168 0.109156 7 C pz
447 -0.095757 17 O s 480 -0.095555 18 O s
Vector 23 Occ=2.000000D+00 E=-1.055797D+00
MO Center= -1.5D+00, -1.5D+00, -2.8D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504678 1 O s 10 0.369443 1 O s
2 -0.172212 1 O s 39 0.161557 2 C s
35 0.121155 2 C s 194 -0.115663 8 C s
1 -0.111603 1 O s 42 0.089104 2 C pz
562 0.089378 21 H s 68 -0.074460 3 C s
Vector 24 Occ=2.000000D+00 E=-1.034595D+00
MO Center= -7.4D-01, 2.5D-01, 2.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
451 0.372358 17 O s 509 -0.318410 19 O s
455 0.293247 17 O s 513 -0.224709 19 O s
422 0.154054 16 C s 447 -0.129042 17 O s
505 0.108454 19 O s 426 0.093272 16 C s
132 -0.092530 6 C s 446 -0.083666 17 O s
Vector 25 Occ=2.000000D+00 E=-9.897636D-01
MO Center= -3.9D+00, 6.5D-01, -6.8D-02, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 0.506691 20 O s 542 0.363147 20 O s
534 -0.172640 20 O s 93 0.142380 4 C s
533 -0.112021 20 O s 632 0.096232 28 H s
509 -0.087110 19 O s 513 -0.068251 19 O s
541 0.066669 20 O pz 633 0.057440 28 H s
Vector 26 Occ=2.000000D+00 E=-8.686595D-01
MO Center= 2.5D+00, 4.0D-01, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.210123 10 C s 306 0.206656 12 C s
277 0.200331 11 C s 393 0.191370 15 C s
335 0.176016 13 C s 364 0.175279 14 C s
397 0.106852 15 C s 480 -0.095267 18 O s
281 0.091995 11 C s 194 -0.085861 8 C s
Vector 27 Occ=2.000000D+00 E=-8.430598D-01
MO Center= -1.2D+00, -4.1D-01, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.239717 7 C s 190 0.209703 8 C s
35 0.166516 2 C s 132 0.158493 6 C s
64 0.151534 3 C s 93 0.127395 4 C s
194 0.126405 8 C s 165 0.096680 7 C s
422 0.094078 16 C s 157 -0.093271 7 C s
Vector 28 Occ=2.000000D+00 E=-7.877326D-01
MO Center= 1.5D+00, 2.1D-01, -1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 0.244679 15 C s 306 -0.210102 12 C s
422 0.177645 16 C s 335 -0.153776 13 C s
277 -0.149520 11 C s 455 -0.124722 17 O s
397 0.122003 15 C s 35 -0.120478 2 C s
451 -0.121073 17 O s 64 -0.098566 3 C s
Vector 29 Occ=2.000000D+00 E=-7.691780D-01
MO Center= 6.1D-01, -3.1D-03, -4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.192414 10 C s 335 -0.185815 13 C s
93 0.172414 4 C s 364 -0.168814 14 C s
277 0.155781 11 C s 252 0.153222 10 C s
190 -0.142021 8 C s 194 -0.141774 8 C s
220 0.135523 9 O px 64 0.133871 3 C s
Vector 30 Occ=2.000000D+00 E=-7.495949D-01
MO Center= 2.3D-02, -9.7D-02, -7.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.236621 7 C s 64 -0.185737 3 C s
364 -0.178041 14 C s 93 -0.145206 4 C s
277 0.143813 11 C s 306 0.141856 12 C s
393 -0.140554 15 C s 35 -0.125177 2 C s
165 0.111884 7 C s 68 -0.105145 3 C s
Vector 31 Occ=2.000000D+00 E=-7.247313D-01
MO Center= -3.1D-01, -2.3D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.231576 2 C s 132 -0.202187 6 C s
335 -0.176103 13 C s 93 -0.174584 4 C s
277 0.145151 11 C s 190 0.138116 8 C s
364 -0.098932 14 C s 194 0.096334 8 C s
219 -0.094074 9 O s 509 0.093400 19 O s
Vector 32 Occ=2.000000D+00 E=-6.661634D-01
MO Center= 2.6D-01, -7.3D-02, -2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -0.171584 13 C s 93 0.169652 4 C s
165 -0.161262 7 C s 220 -0.155032 9 O px
64 -0.122523 3 C s 224 -0.116283 9 O px
397 0.113171 15 C s 161 -0.108320 7 C s
216 -0.105279 9 O px 393 0.105335 15 C s
Vector 33 Occ=2.000000D+00 E=-6.629437D-01
MO Center= 5.3D-01, 3.3D-02, 6.1D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.195938 16 C s 306 0.177239 12 C s
364 -0.173238 14 C s 64 0.160567 3 C s
132 -0.160244 6 C s 394 -0.103530 15 C px
68 0.101374 3 C s 162 0.096336 7 C px
455 -0.089060 17 O s 451 -0.086645 17 O s
Vector 34 Occ=2.000000D+00 E=-6.239994D-01
MO Center= 1.5D+00, 3.6D-01, 5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.157806 10 C s 364 -0.155566 14 C s
483 0.147675 18 O pz 396 -0.120361 15 C pz
400 -0.120109 15 C pz 481 0.118255 18 O px
64 -0.116716 3 C s 487 0.113022 18 O pz
277 -0.109746 11 C s 339 0.104746 13 C s
Vector 35 Occ=2.000000D+00 E=-6.062066D-01
MO Center= -7.0D-01, -3.6D-01, -3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.175931 2 C s 132 0.147763 6 C s
9 0.136333 1 O pz 422 0.128146 16 C s
512 -0.123715 19 O pz 190 -0.117605 8 C s
39 0.107210 2 C s 194 -0.104530 8 C s
13 0.103200 1 O pz 220 0.100869 9 O px
Vector 36 Occ=2.000000D+00 E=-5.853712D-01
MO Center= 7.4D-01, 3.2D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.192239 16 C s 306 -0.160678 12 C s
277 0.138399 11 C s 93 0.112123 4 C s
162 0.101544 7 C px 451 -0.100258 17 O s
365 0.098820 14 C px 132 -0.091906 6 C s
338 0.089180 13 C pz 281 0.085340 11 C s
Vector 37 Occ=2.000000D+00 E=-5.707350D-01
MO Center= -1.3D-01, -1.4D-01, -2.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.152315 7 C pz 190 -0.141012 8 C s
220 -0.139446 9 O px 252 -0.134579 10 C s
64 0.124764 3 C s 164 0.121576 7 C pz
132 0.117654 6 C s 93 -0.111302 4 C s
224 -0.109824 9 O px 400 -0.108273 15 C pz
Vector 38 Occ=2.000000D+00 E=-5.562048D-01
MO Center= -1.1D+00, -3.7D-01, -1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.133110 1 O pz 165 0.130217 7 C s
512 0.127531 19 O pz 510 0.114986 19 O px
7 0.107326 1 O px 13 0.100257 1 O pz
93 0.099162 4 C s 623 0.093722 27 H s
516 0.092939 19 O pz 563 -0.091850 21 H s
Vector 39 Occ=2.000000D+00 E=-5.318846D-01
MO Center= 3.8D-01, 9.8D-03, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 -0.138762 18 O pz 166 0.129378 7 C px
222 0.128112 9 O pz 396 -0.116145 15 C pz
248 0.113462 10 C s 9 0.108193 1 O pz
226 0.105948 9 O pz 487 -0.101741 18 O pz
223 -0.098182 9 O s 423 -0.097814 16 C px
Vector 40 Occ=2.000000D+00 E=-5.070846D-01
MO Center= 2.2D+00, 3.5D-01, -2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.148661 12 C pz 278 -0.133724 11 C px
481 -0.131320 18 O px 249 0.128403 10 C px
338 -0.111831 13 C pz 364 -0.108990 14 C s
305 0.106476 12 C pz 484 0.104041 18 O s
280 0.100895 11 C pz 248 0.099777 10 C s
Vector 41 Occ=2.000000D+00 E=-4.980962D-01
MO Center= 1.6D+00, 3.9D-01, 2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
603 0.139899 25 H s 336 0.129960 13 C px
220 -0.121460 9 O px 367 0.111832 14 C pz
602 0.100218 25 H s 483 -0.096893 18 O pz
132 0.095263 6 C s 332 0.093293 13 C px
364 -0.089815 14 C s 394 -0.090116 15 C px
Vector 42 Occ=2.000000D+00 E=-4.881407D-01
MO Center= -1.6D+00, -2.6D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 0.137467 20 O py 541 0.115628 20 O pz
633 0.114174 28 H s 95 -0.112375 4 C py
544 0.107316 20 O py 539 -0.096151 20 O px
536 0.094309 20 O py 632 0.090347 28 H s
97 0.089418 4 C s 35 -0.084772 2 C s
Vector 43 Occ=2.000000D+00 E=-4.816842D-01
MO Center= -8.9D-01, 1.3D-03, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.113843 7 C pz 541 0.105352 20 O pz
540 0.101422 20 O py 9 -0.094526 1 O pz
483 -0.090543 18 O pz 38 0.089930 2 C pz
164 0.088214 7 C pz 454 -0.087649 17 O pz
633 0.087285 28 H s 422 0.085396 16 C s
Vector 44 Occ=2.000000D+00 E=-4.776041D-01
MO Center= -5.0D-01, -1.6D-01, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.153650 9 O py 225 0.136490 9 O py
512 0.114987 19 O pz 135 -0.105829 6 C pz
217 0.104813 9 O py 250 0.102498 10 C py
192 0.096484 8 C py 516 0.090682 19 O pz
541 0.084584 20 O pz 220 -0.084126 9 O px
Vector 45 Occ=2.000000D+00 E=-4.690374D-01
MO Center= 3.1D-01, -9.2D-03, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.144288 9 O py 225 0.128346 9 O py
307 0.110205 12 C px 217 0.098222 9 O py
593 0.095637 24 H s 94 -0.092552 4 C px
250 0.086576 10 C py 423 -0.084528 16 C px
118 0.083128 5 H s 191 -0.081634 8 C px
Vector 46 Occ=2.000000D+00 E=-4.624713D-01
MO Center= -6.7D-01, -3.6D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.151353 1 O px 10 0.129250 1 O s
11 0.117218 1 O px 454 -0.112696 17 O pz
3 0.106754 1 O px 35 -0.106351 2 C s
221 0.104491 9 O py 65 -0.103293 3 C px
6 0.102358 1 O s 39 -0.097610 2 C s
Vector 47 Occ=2.000000D+00 E=-4.489269D-01
MO Center= 4.5D-01, 1.9D-01, 8.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
454 0.240118 17 O pz 455 0.193903 17 O s
425 -0.189858 16 C pz 458 0.177152 17 O pz
450 0.170650 17 O pz 421 -0.133581 16 C pz
451 0.126207 17 O s 394 -0.107638 15 C px
307 -0.093421 12 C px 222 -0.092355 9 O pz
Vector 48 Occ=2.000000D+00 E=-4.385106D-01
MO Center= -1.3D+00, -3.5D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.147188 4 C px 7 0.140976 1 O px
510 -0.141489 19 O px 423 -0.120012 16 C px
514 -0.117511 19 O px 11 0.115460 1 O px
10 0.108559 1 O s 118 -0.108226 5 H s
133 -0.107782 6 C px 162 0.105839 7 C px
Vector 49 Occ=2.000000D+00 E=-4.301115D-01
MO Center= 1.4D+00, 4.0D-01, 8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.200123 18 O py 486 0.182000 18 O py
366 0.146044 14 C py 221 -0.140493 9 O py
478 0.137047 18 O py 225 -0.124332 9 O py
453 0.117492 17 O py 424 0.111573 16 C py
457 0.108036 17 O py 217 -0.095367 9 O py
Vector 50 Occ=2.000000D+00 E=-4.265060D-01
MO Center= 1.2D+00, 1.9D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 -0.157007 18 O px 222 0.147530 9 O pz
484 0.140941 18 O s 226 0.123795 9 O pz
485 -0.123617 18 O px 483 0.122196 18 O pz
280 -0.118154 11 C pz 249 -0.110743 10 C px
477 -0.110377 18 O px 480 0.105914 18 O s
Vector 51 Occ=2.000000D+00 E=-4.180933D-01
MO Center= -5.3D-01, 1.6D-01, 8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.161376 19 O py 515 0.146542 19 O py
482 -0.141095 18 O py 134 0.125235 6 C py
486 -0.124757 18 O py 453 0.110705 17 O py
507 0.111025 19 O py 541 0.104394 20 O pz
424 0.100325 16 C py 457 0.098610 17 O py
Vector 52 Occ=2.000000D+00 E=-4.046514D-01
MO Center= -1.2D+00, -8.7D-01, -1.3D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245865 1 O py 12 0.221431 1 O py
4 0.169225 1 O py 37 0.113172 2 C py
10 -0.108115 1 O s 38 -0.108351 2 C pz
510 -0.107514 19 O px 7 -0.106519 1 O px
513 0.096029 19 O s 514 -0.092237 19 O px
Vector 53 Occ=2.000000D+00 E=-4.012038D-01
MO Center= 4.2D-01, 1.7D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 0.156718 19 O px 514 0.138274 19 O px
481 0.134401 18 O px 255 -0.123215 10 C pz
222 0.119701 9 O pz 484 -0.117857 18 O s
278 -0.110181 11 C px 226 0.109381 9 O pz
485 0.109402 18 O px 506 0.109794 19 O px
Vector 54 Occ=2.000000D+00 E=-3.943720D-01
MO Center= -7.2D-01, 1.4D-01, 7.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.199678 17 O py 457 0.179099 17 O py
424 0.147096 16 C py 449 0.137031 17 O py
141 -0.116893 6 C px 541 -0.112666 20 O pz
482 -0.111409 18 O py 104 -0.104353 4 C pz
545 -0.099920 20 O pz 486 -0.099325 18 O py
Vector 55 Occ=2.000000D+00 E=-3.877936D-01
MO Center= 2.3D+00, 4.2D-01, -2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.138774 11 C pz 336 0.138428 13 C px
603 0.138950 25 H s 365 -0.118323 14 C px
602 0.115781 25 H s 309 -0.106443 12 C pz
583 -0.105036 23 H s 338 0.104269 13 C pz
369 -0.103849 14 C px 307 -0.102149 12 C px
Vector 56 Occ=2.000000D+00 E=-3.739896D-01
MO Center= 2.4D+00, 5.9D-01, 5.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.152097 18 O px 309 0.133592 12 C pz
338 -0.131452 13 C pz 365 -0.131223 14 C px
483 -0.126941 18 O pz 485 0.126117 18 O px
510 -0.121066 19 O px 593 -0.115973 24 H s
487 -0.114435 18 O pz 369 -0.113741 14 C px
Vector 57 Occ=2.000000D+00 E=-3.691323D-01
MO Center= -1.8D+00, -6.2D-01, -7.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.163466 2 C px 65 -0.133146 3 C px
40 0.129935 2 C px 7 -0.125651 1 O px
573 0.118071 22 H s 32 0.115519 2 C px
11 -0.112486 1 O px 94 0.106487 4 C px
133 -0.104719 6 C px 61 -0.098453 3 C px
Vector 58 Occ=2.000000D+00 E=-3.648693D-01
MO Center= -1.9D+00, -4.8D-01, 9.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 0.216370 19 O py 515 0.200638 19 O py
507 0.148644 19 O py 7 -0.135062 1 O px
11 -0.120110 1 O px 67 0.119950 3 C pz
510 -0.111733 19 O px 514 -0.105401 19 O px
8 -0.102520 1 O py 12 -0.099185 1 O py
Vector 59 Occ=2.000000D+00 E=-3.563815D-01
MO Center= -1.3D-01, -9.9D-02, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.224312 9 O pz 226 0.199820 9 O pz
218 0.156231 9 O pz 255 -0.150903 10 C pz
197 -0.139693 8 C pz 223 -0.136781 9 O s
164 0.135604 7 C pz 193 -0.125962 8 C pz
251 -0.122119 10 C pz 137 0.111069 6 C px
Vector 60 Occ=2.000000D+00 E=-3.468281D-01
MO Center= -6.8D-01, 1.9D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
541 0.179623 20 O pz 545 0.157525 20 O pz
482 -0.136963 18 O py 96 -0.133171 4 C pz
486 -0.127764 18 O py 537 0.126417 20 O pz
542 -0.115435 20 O s 308 0.104137 12 C py
279 0.101592 11 C py 478 -0.093994 18 O py
Vector 61 Occ=2.000000D+00 E=-3.421104D-01
MO Center= 8.8D-02, 3.9D-02, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.136529 18 O py 308 -0.133940 12 C py
541 0.129179 20 O pz 486 0.127663 18 O py
511 -0.124712 19 O py 8 -0.122175 1 O py
12 -0.116730 1 O py 515 -0.115681 19 O py
279 -0.114754 11 C py 545 0.112325 20 O pz
Vector 62 Occ=2.000000D+00 E=-2.971500D-01
MO Center= -6.2D-01, -3.2D-01, -3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.169956 7 C py 8 0.166803 1 O py
12 0.163768 1 O py 192 -0.139270 8 C py
167 -0.136227 7 C py 196 -0.132023 8 C py
511 0.130959 19 O py 515 0.127829 19 O py
4 0.115256 1 O py 159 -0.111266 7 C py
Vector 63 Occ=2.000000D+00 E=-2.882349D-01
MO Center= -3.1D+00, 4.8D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.301025 20 O px 539 0.299441 20 O px
535 0.209357 20 O px 540 0.184135 20 O py
544 0.180886 20 O py 456 0.167016 17 O px
452 0.161628 17 O px 97 -0.144193 4 C s
536 0.127933 20 O py 427 -0.115320 16 C px
Vector 64 Occ=2.000000D+00 E=-2.686795D-01
MO Center= 5.3D-01, 3.6D-01, 9.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 0.247635 17 O px 452 0.240865 17 O px
395 0.172860 15 C py 448 0.168679 17 O px
427 -0.162261 16 C px 399 0.131740 15 C py
391 0.113168 15 C py 308 -0.107865 12 C py
543 -0.106550 20 O px 539 -0.105859 20 O px
Vector 65 Occ=2.000000D+00 E=-2.674125D-01
MO Center= 6.5D-01, 3.7D-01, 9.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 0.210369 17 O px 452 0.201954 17 O px
453 0.164212 17 O py 457 0.163768 17 O py
395 -0.160234 15 C py 427 -0.155785 16 C px
448 0.141952 17 O px 399 -0.132041 15 C py
394 0.113792 15 C px 449 0.113895 17 O py
Vector 66 Occ=2.000000D+00 E=-2.374709D-01
MO Center= 2.5D+00, 5.0D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.195990 11 C py 337 -0.192425 13 C py
283 0.184093 11 C py 341 -0.179255 13 C py
486 0.166613 18 O py 482 0.165721 18 O py
366 -0.155430 14 C py 370 -0.142386 14 C py
275 0.129472 11 C py 250 0.127770 10 C py
Vector 67 Occ=2.000000D+00 E=-2.273161D-01
MO Center= -1.7D+00, -7.9D-01, -7.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.167120 3 C py 12 0.165469 1 O py
41 -0.164780 2 C py 37 -0.162668 2 C py
8 0.161495 1 O py 70 -0.161292 3 C py
163 0.161343 7 C py 71 0.144058 3 C pz
167 0.137388 7 C py 67 0.130697 3 C pz
Vector 68 Occ=2.000000D+00 E=-1.501277D-01
MO Center= -1.7D+00, -4.4D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.234898 6 C py 196 -0.229111 8 C py
192 -0.202777 8 C py 134 0.192774 6 C py
70 0.167597 3 C py 200 -0.152941 8 C py
515 -0.145461 19 O py 66 0.138079 3 C py
188 -0.135054 8 C py 130 0.129215 6 C py
Vector 69 Occ=0.000000D+00 E=-7.124193D-02
MO Center= 6.4D-01, 1.4D-01, 4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.296907 16 C py 104 0.274626 4 C pz
141 0.254567 6 C px 424 0.227273 16 C py
72 0.206548 3 C s 457 -0.197559 17 O py
74 0.192704 3 C py 312 0.190917 12 C py
73 -0.182972 3 C px 370 -0.178170 14 C py
Vector 70 Occ=0.000000D+00 E=-1.534170D-02
MO Center= 1.4D+00, 3.8D-01, 2.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.604738 4 C pz 120 -0.578037 5 H s
72 0.561431 3 C s 258 0.479063 10 C py
345 0.459771 13 C py 314 0.450152 12 C s
403 -0.383324 15 C py 254 0.336004 10 C py
341 0.290098 13 C py 172 -0.287908 7 C pz
Vector 71 Occ=0.000000D+00 E=-9.875550D-03
MO Center= -7.3D-01, -1.7D-01, -3.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 2.845630 12 C s 256 -1.618500 10 C s
72 1.509336 3 C s 259 1.419619 10 C pz
585 -1.348283 23 H s 288 -1.335034 11 C pz
120 -1.283441 5 H s 286 -1.249527 11 C px
101 1.126831 4 C s 257 1.011215 10 C px
Vector 72 Occ=0.000000D+00 E=-2.874522D-03
MO Center= 9.8D-01, 1.4D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.024374 5 H s 287 -0.763643 11 C py
585 -0.596523 23 H s 258 0.585209 10 C py
104 -0.536969 4 C pz 102 0.469072 4 C px
314 0.462969 12 C s 402 0.414831 15 C px
575 0.411902 22 H s 605 -0.400900 25 H s
Vector 73 Occ=0.000000D+00 E=-1.001183D-03
MO Center= 1.8D+00, 3.8D-01, 3.0D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.920991 12 C s 256 -2.784505 10 C s
199 2.459164 8 C px 605 -2.090653 25 H s
257 2.007037 10 C px 346 1.762362 13 C pz
73 1.573144 3 C px 575 1.545791 22 H s
72 1.468015 3 C s 259 1.435958 10 C pz
Vector 74 Occ=0.000000D+00 E= 3.057717D-03
MO Center= -5.8D-01, -1.3D-01, -7.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
585 1.758387 23 H s 75 1.542992 3 C pz
288 1.301598 11 C pz 343 -1.252610 13 C s
72 1.132728 3 C s 575 1.068276 22 H s
625 -1.041532 27 H s 346 0.995832 13 C pz
74 0.867901 3 C py 199 0.863773 8 C px
Vector 75 Occ=0.000000D+00 E= 1.275903D-02
MO Center= 2.5D+00, 5.7D-01, -5.4D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
595 2.710758 24 H s 314 -1.671844 12 C s
317 1.553544 12 C pz 585 1.276224 23 H s
343 -1.168809 13 C s 315 -1.140108 12 C px
286 1.076227 11 C px 402 -1.077432 15 C px
615 -1.042046 26 H s 170 -0.998608 7 C px
Vector 76 Occ=0.000000D+00 E= 1.537938D-02
MO Center= -7.0D-01, -5.5D-01, -3.1D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 2.873180 22 H s 314 2.631281 12 C s
288 -2.503136 11 C pz 585 -2.476847 23 H s
605 1.857254 25 H s 256 -1.824878 10 C s
141 1.754896 6 C px 73 1.459876 3 C px
372 -1.409441 14 C s 344 -1.393539 13 C px
Vector 77 Occ=0.000000D+00 E= 1.960051D-02
MO Center= -2.3D+00, -4.7D-01, 5.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.667853 5 H s 103 2.156044 4 C py
75 1.814369 3 C pz 102 1.673679 4 C px
256 1.536049 10 C s 140 -1.527999 6 C s
635 -1.447978 28 H s 314 -1.421146 12 C s
286 1.378441 11 C px 101 -1.299922 4 C s
Vector 78 Occ=0.000000D+00 E= 3.324102D-02
MO Center= -6.0D-01, 2.8D-02, 5.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.799463 10 C s 285 3.421148 11 C s
286 2.941675 11 C px 343 -2.825680 13 C s
314 -2.658676 12 C s 625 -2.640594 27 H s
315 2.543842 12 C px 198 2.324884 8 C s
259 -2.100247 10 C pz 143 2.076184 6 C pz
Vector 79 Occ=0.000000D+00 E= 3.652815D-02
MO Center= 2.6D+00, 2.2D-01, -7.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
585 4.193297 23 H s 605 -3.905964 25 H s
344 3.014449 13 C px 288 2.970704 11 C pz
285 -2.877708 11 C s 343 2.690667 13 C s
317 -2.670044 12 C pz 615 1.810969 26 H s
402 1.737036 15 C px 375 -1.631183 14 C pz
Vector 80 Occ=0.000000D+00 E= 4.109474D-02
MO Center= -4.7D-01, -2.7D-01, -1.3D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 4.758266 22 H s 595 3.101077 24 H s
120 -3.052084 5 H s 73 2.970253 3 C px
315 -2.687091 12 C px 605 -2.548942 25 H s
199 2.485815 8 C px 74 2.222820 3 C py
102 -1.779707 4 C px 344 1.714055 13 C px
Vector 81 Occ=0.000000D+00 E= 4.468354D-02
MO Center= 1.2D+00, -6.3D-02, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 -1.710479 16 C py 403 1.619681 15 C py
170 -1.435260 7 C px 431 1.360052 16 C px
171 1.351410 7 C py 141 1.047199 6 C px
200 -0.884858 8 C py 402 -0.851586 15 C px
374 -0.747951 14 C py 605 -0.684491 25 H s
Vector 82 Occ=0.000000D+00 E= 4.939441D-02
MO Center= -9.5D-01, 1.5D-01, 2.3D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -2.884453 10 C s 73 2.806260 3 C px
120 -2.742650 5 H s 199 2.636203 8 C px
575 2.234632 22 H s 101 2.170352 4 C s
314 1.978246 12 C s 103 -1.677408 4 C py
403 1.642472 15 C py 259 1.599545 10 C pz
Vector 83 Occ=0.000000D+00 E= 6.037349D-02
MO Center= 2.0D-01, -8.8D-01, -3.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.342014 8 C px 346 3.493720 13 C pz
431 -3.503602 16 C px 575 3.465313 22 H s
46 -3.178338 2 C pz 343 -3.170771 13 C s
172 -2.975243 7 C pz 256 -2.974995 10 C s
101 2.907027 4 C s 375 -2.803880 14 C pz
Vector 84 Occ=0.000000D+00 E= 6.189836D-02
MO Center= 1.7D+00, 8.1D-02, -4.8D-01, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
595 5.936982 24 H s 605 -5.276850 25 H s
315 -5.169082 12 C px 575 -3.990643 22 H s
72 3.965572 3 C s 585 -3.543116 23 H s
344 3.505559 13 C px 256 -3.332887 10 C s
343 3.165924 13 C s 288 -2.867947 11 C pz
Vector 85 Occ=0.000000D+00 E= 6.717811D-02
MO Center= -1.1D+00, -7.5D-02, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.803260 4 C pz 45 -3.282936 2 C py
75 2.741075 3 C pz 140 -2.744320 6 C s
74 2.571350 3 C py 141 2.489903 6 C px
101 -2.383110 4 C s 142 2.395021 6 C py
171 -2.312497 7 C py 199 -2.113086 8 C px
Vector 86 Occ=0.000000D+00 E= 7.229717D-02
MO Center= 6.8D-01, 1.9D-01, -4.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.754929 6 C py 258 1.752431 10 C py
171 -1.736150 7 C py 103 -1.390671 4 C py
432 1.341362 16 C py 140 1.333531 6 C s
199 1.289947 8 C px 403 -1.230495 15 C py
287 -1.198653 11 C py 45 1.184659 2 C py
Vector 87 Occ=0.000000D+00 E= 7.835116D-02
MO Center= -3.4D-01, -2.7D-01, -1.2D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.649705 11 C px 314 -3.639031 12 C s
143 3.541062 6 C pz 343 -3.550380 13 C s
46 3.509735 2 C pz 256 3.240142 10 C s
285 3.025013 11 C s 315 2.755925 12 C px
585 2.655758 23 H s 288 2.542018 11 C pz
Vector 88 Occ=0.000000D+00 E= 8.004637D-02
MO Center= 1.4D-01, 7.3D-01, 2.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.614585 12 C s 259 4.480115 10 C pz
256 -4.327292 10 C s 286 -3.860345 11 C px
433 3.472259 16 C pz 285 -2.800388 11 C s
44 2.695929 2 C px 625 -2.568296 27 H s
575 -2.542779 22 H s 104 -2.446399 4 C pz
Vector 89 Occ=0.000000D+00 E= 8.607713D-02
MO Center= 1.3D+00, 9.3D-02, 3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 4.013274 11 C px 314 -3.847160 12 C s
285 3.424172 11 C s 343 -3.416684 13 C s
103 3.167688 4 C py 256 3.081558 10 C s
259 -2.844528 10 C pz 404 2.845632 15 C pz
375 -2.209428 14 C pz 346 2.187279 13 C pz
Vector 90 Occ=0.000000D+00 E= 8.985414D-02
MO Center= -1.2D+00, -1.0D-01, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.334631 4 C pz 72 3.026191 3 C s
75 2.751857 3 C pz 171 -2.314812 7 C py
314 2.110341 12 C s 103 2.061686 4 C py
142 2.059537 6 C py 200 1.851842 8 C py
403 1.580096 15 C py 172 -1.559953 7 C pz
Vector 91 Occ=0.000000D+00 E= 9.599023D-02
MO Center= -2.5D+00, -6.4D-01, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.941354 4 C pz 120 -5.322439 5 H s
72 4.496014 3 C s 102 -4.010734 4 C px
141 3.941055 6 C px 73 -3.322699 3 C px
43 3.051953 2 C s 170 -2.976491 7 C px
314 2.931391 12 C s 142 2.696577 6 C py
Vector 92 Occ=0.000000D+00 E= 1.010794D-01
MO Center= -1.6D+00, -9.5D-01, -1.6D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
575 3.985765 22 H s 74 3.937076 3 C py
46 3.776930 2 C pz 199 3.349763 8 C px
343 -3.036812 13 C s 141 3.019211 6 C px
201 -2.807246 8 C pz 372 -2.785753 14 C s
346 2.748324 13 C pz 75 2.643268 3 C pz
Vector 93 Occ=0.000000D+00 E= 1.036958D-01
MO Center= 2.5D+00, 8.9D-01, 1.5D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 21.126154 12 C s 256 -15.285187 10 C s
72 10.211256 3 C s 286 -10.191038 11 C px
259 8.636746 10 C pz 199 5.949498 8 C px
375 5.936006 14 C pz 43 -5.220778 2 C s
101 5.089343 4 C s 257 4.313418 10 C px
Vector 94 Occ=0.000000D+00 E= 1.078373D-01
MO Center= 3.6D+00, 7.9D-01, -6.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.288207 12 C s 257 6.056102 10 C px
605 -5.959734 25 H s 199 5.733136 8 C px
346 5.423260 13 C pz 595 -4.353194 24 H s
315 4.043266 12 C px 344 3.695614 13 C px
256 -3.451760 10 C s 402 3.224933 15 C px
Vector 95 Occ=0.000000D+00 E= 1.102046D-01
MO Center= -4.9D-01, -4.4D-01, -9.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.717937 12 C s 256 -8.068205 10 C s
286 -6.747452 11 C px 288 -4.219757 11 C pz
259 4.012719 10 C pz 72 3.938283 3 C s
43 -3.569630 2 C s 75 -3.241842 3 C pz
45 3.203391 2 C py 285 -3.211194 11 C s
Vector 96 Occ=0.000000D+00 E= 1.125011D-01
MO Center= 1.1D+00, 1.3D-01, -6.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.397349 12 C s 256 -8.219538 10 C s
286 -6.663590 11 C px 72 6.609940 3 C s
343 4.571707 13 C s 170 4.276480 7 C px
605 -3.836472 25 H s 285 -3.522653 11 C s
317 -3.499127 12 C pz 143 3.008082 6 C pz
Vector 97 Occ=0.000000D+00 E= 1.173090D-01
MO Center= -9.0D-01, -6.7D-01, 2.1D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.468856 4 C px 120 5.433680 5 H s
170 5.287694 7 C px 314 -4.546249 12 C s
140 -4.353111 6 C s 75 3.801083 3 C pz
103 3.798167 4 C py 286 3.552173 11 C px
343 -3.421088 13 C s 575 3.027000 22 H s
Vector 98 Occ=0.000000D+00 E= 1.190902D-01
MO Center= -3.6D-01, -1.5D-01, -4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.927505 12 C s 288 -6.354484 11 C pz
256 -5.935139 10 C s 73 5.057586 3 C px
575 4.728975 22 H s 585 -4.619256 23 H s
199 4.142113 8 C px 259 4.045408 10 C pz
286 -4.042194 11 C px 433 3.578842 16 C pz
Vector 99 Occ=0.000000D+00 E= 1.219726D-01
MO Center= 1.8D-01, -2.4D-02, -6.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.294762 12 C s 288 -5.398546 11 C pz
170 -5.329421 7 C px 431 5.038163 16 C px
585 -4.856217 23 H s 344 -4.754582 13 C px
343 4.401292 13 C s 402 -3.735671 15 C px
605 3.659592 25 H s 142 3.599162 6 C py
Vector 100 Occ=0.000000D+00 E= 1.249471D-01
MO Center= -1.2D+00, -6.1D-01, -7.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.860453 4 C pz 141 7.884082 6 C px
72 7.574975 3 C s 75 7.299566 3 C pz
314 6.237290 12 C s 575 5.442796 22 H s
140 -5.168788 6 C s 44 -5.001335 2 C px
74 4.497796 3 C py 199 4.005593 8 C px
Vector 101 Occ=0.000000D+00 E= 1.261192D-01
MO Center= 3.3D-01, -1.5D-01, -4.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.170024 12 C s 102 -3.515713 4 C px
171 3.398658 7 C py 120 -3.305705 5 H s
141 3.126778 6 C px 104 2.897976 4 C pz
72 2.646168 3 C s 170 -2.586530 7 C px
200 -2.559173 8 C py 287 -2.376077 11 C py
Vector 102 Occ=0.000000D+00 E= 1.325440D-01
MO Center= 2.3D+00, 1.4D-01, -1.1D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.207385 12 C s 72 8.267582 3 C s
288 -7.786005 11 C pz 585 -7.823017 23 H s
256 -7.179489 10 C s 344 -5.574576 13 C px
605 5.548548 25 H s 141 5.285721 6 C px
201 -4.926814 8 C pz 372 -4.778674 14 C s
Vector 103 Occ=0.000000D+00 E= 1.346526D-01
MO Center= 1.2D+00, 4.5D-01, 3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.414471 8 C px 314 9.270288 12 C s
256 -6.752404 10 C s 346 5.361914 13 C pz
257 5.170917 10 C px 372 -4.807237 14 C s
101 4.449045 4 C s 605 -4.116832 25 H s
72 4.030061 3 C s 343 -3.845213 13 C s
Vector 104 Occ=0.000000D+00 E= 1.404619D-01
MO Center= -2.7D-01, -4.5D-01, -7.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 13.042980 6 C px 75 11.480386 3 C pz
104 9.502022 4 C pz 72 8.876196 3 C s
172 -8.050226 7 C pz 46 -7.879097 2 C pz
346 7.861265 13 C pz 140 -7.374716 6 C s
143 7.397076 6 C pz 43 7.307542 2 C s
Vector 105 Occ=0.000000D+00 E= 1.442633D-01
MO Center= 4.9D-01, -2.9D-01, -4.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.944748 3 C py 45 -4.504893 2 C py
375 4.332520 14 C pz 103 -4.021992 4 C py
316 -3.467280 12 C py 575 3.433749 22 H s
403 3.074641 15 C py 404 -3.025397 15 C pz
201 -2.808253 8 C pz 258 -2.806164 10 C py
Vector 106 Occ=0.000000D+00 E= 1.507173D-01
MO Center= -1.4D-01, -1.6D-01, -5.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -9.291705 8 C px 104 8.743137 4 C pz
140 -8.481067 6 C s 256 8.043422 10 C s
101 -7.701717 4 C s 43 7.419861 2 C s
73 -7.354250 3 C px 314 -7.146894 12 C s
257 -6.331530 10 C px 75 5.917129 3 C pz
Vector 107 Occ=0.000000D+00 E= 1.528609D-01
MO Center= 8.3D-01, -8.9D-02, -3.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.580223 12 C s 141 15.350734 6 C px
72 10.841781 3 C s 317 9.204866 12 C pz
372 -8.749157 14 C s 104 8.653823 4 C pz
256 -8.564898 10 C s 199 7.498506 8 C px
201 -7.469770 8 C pz 595 6.518463 24 H s
Vector 108 Occ=0.000000D+00 E= 1.564058D-01
MO Center= 5.0D-01, -4.1D-01, 1.0D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.468528 10 C s 285 11.115597 11 C s
343 -10.572510 13 C s 315 10.054458 12 C px
286 8.367469 11 C px 73 -8.315756 3 C px
314 -7.650421 12 C s 43 6.646685 2 C s
317 6.205765 12 C pz 101 -6.114351 4 C s
Vector 109 Occ=0.000000D+00 E= 1.576315D-01
MO Center= -9.5D-01, 4.3D-01, -1.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.556417 3 C s 73 -8.274962 3 C px
103 7.839975 4 C py 315 -7.097538 12 C px
102 6.199894 4 C px 140 -5.850573 6 C s
104 5.260276 4 C pz 595 5.263519 24 H s
120 5.213206 5 H s 343 5.226113 13 C s
Vector 110 Occ=0.000000D+00 E= 1.591519D-01
MO Center= 1.1D-01, 3.9D-01, -2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 10.577650 13 C s 285 -8.220810 11 C s
199 -8.028030 8 C px 198 -6.348400 8 C s
257 -6.307983 10 C px 314 5.987774 12 C s
317 -5.724567 12 C pz 346 -5.517917 13 C pz
286 -4.990611 11 C px 404 -4.889193 15 C pz
Vector 111 Occ=0.000000D+00 E= 1.674923D-01
MO Center= 6.0D-01, 1.3D-01, 1.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 15.578617 13 C s 315 -11.917441 12 C px
285 -10.533561 11 C s 346 -8.797052 13 C pz
199 -8.742789 8 C px 257 -8.492730 10 C px
75 -7.535288 3 C pz 44 6.922146 2 C px
344 6.701097 13 C px 575 -6.222841 22 H s
Vector 112 Occ=0.000000D+00 E= 1.693436D-01
MO Center= 4.7D-01, -2.1D-01, -5.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 21.015466 12 C s 256 -17.939750 10 C s
285 -15.714098 11 C s 286 -15.378291 11 C px
343 13.915216 13 C s 317 -11.830011 12 C pz
72 11.084160 3 C s 198 -9.448052 8 C s
43 -7.777011 2 C s 75 -7.261761 3 C pz
Vector 113 Occ=0.000000D+00 E= 1.732907D-01
MO Center= -3.7D-01, -5.9D-02, 5.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.449794 10 C s 314 -8.155238 12 C s
285 7.953100 11 C s 317 7.433331 12 C pz
343 -7.457218 13 C s 43 7.366310 2 C s
286 6.972331 11 C px 104 6.209097 4 C pz
73 -6.139785 3 C px 141 5.927122 6 C px
Vector 114 Occ=0.000000D+00 E= 1.808984D-01
MO Center= 3.7D-02, 1.4D-01, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.188739 4 C py 141 5.788442 6 C px
104 5.635131 4 C pz 72 5.362394 3 C s
73 -5.306414 3 C px 75 4.832307 3 C pz
140 -4.526155 6 C s 200 -4.464685 8 C py
142 -4.288982 6 C py 43 3.725730 2 C s
Vector 115 Occ=0.000000D+00 E= 1.847667D-01
MO Center= 1.5D+00, -1.9D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.865504 3 C s 314 14.442228 12 C s
256 -13.031421 10 C s 315 -8.929496 12 C px
343 8.294692 13 C s 104 8.125536 4 C pz
344 7.924202 13 C px 286 -7.560073 11 C px
285 -7.303731 11 C s 170 6.628355 7 C px
Vector 116 Occ=0.000000D+00 E= 1.871169D-01
MO Center= 4.8D-01, 2.2D-01, -5.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.389858 10 C s 314 -16.242201 12 C s
343 -13.232395 13 C s 285 12.420991 11 C s
286 11.549748 11 C px 315 9.518795 12 C px
73 -7.998127 3 C px 317 7.723346 12 C pz
43 7.320873 2 C s 344 -6.698535 13 C px
Vector 117 Occ=0.000000D+00 E= 1.904982D-01
MO Center= 8.0D-03, -2.3D-01, -3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.635014 12 C s 72 10.756788 3 C s
141 7.417929 6 C px 343 -7.438245 13 C s
372 -7.359680 14 C s 256 -6.771729 10 C s
104 5.886570 4 C pz 257 5.428197 10 C px
172 -5.018775 7 C pz 402 -5.021348 15 C px
Vector 118 Occ=0.000000D+00 E= 1.953764D-01
MO Center= -5.1D-01, -4.3D-01, -2.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.237159 8 C px 104 -5.613649 4 C pz
375 -4.839807 14 C pz 346 3.946898 13 C pz
73 3.588817 3 C px 140 3.506877 6 C s
402 3.351525 15 C px 605 -3.119518 25 H s
170 -3.073748 7 C px 72 -2.926402 3 C s
Vector 119 Occ=0.000000D+00 E= 2.016782D-01
MO Center= 7.0D-01, 3.0D-01, 2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 11.008749 6 C px 104 10.387345 4 C pz
72 9.905528 3 C s 140 -7.768937 6 C s
258 -6.240764 10 C py 73 -5.922489 3 C px
75 5.905435 3 C pz 101 -5.039273 4 C s
43 4.590129 2 C s 199 -4.557463 8 C px
Vector 120 Occ=0.000000D+00 E= 2.026943D-01
MO Center= -4.9D-02, 1.5D-01, -4.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.024905 11 C s 256 20.637911 10 C s
343 -19.734746 13 C s 314 -19.408156 12 C s
286 18.066391 11 C px 317 16.694955 12 C pz
43 11.840711 2 C s 198 11.396126 8 C s
315 11.315122 12 C px 73 -10.210599 3 C px
Vector 121 Occ=0.000000D+00 E= 2.093807D-01
MO Center= 1.3D-01, -1.1D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 26.625420 12 C s 256 -23.270119 10 C s
286 -18.645499 11 C px 285 -15.501561 11 C s
259 11.940576 10 C pz 343 11.936460 13 C s
43 -11.248697 2 C s 317 -10.134902 12 C pz
140 8.602005 6 C s 44 8.385149 2 C px
Vector 122 Occ=0.000000D+00 E= 2.145448D-01
MO Center= -7.5D-01, -1.7D-01, 9.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.201766 3 C s 141 17.224898 6 C px
75 16.473020 3 C pz 104 15.766070 4 C pz
314 14.887242 12 C s 140 -13.788602 6 C s
44 -9.623496 2 C px 103 9.426972 4 C py
74 9.154565 3 C py 172 -8.924760 7 C pz
Vector 123 Occ=0.000000D+00 E= 2.189320D-01
MO Center= -3.6D-01, -1.4D-01, -5.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 13.186293 3 C pz 143 11.438934 6 C pz
256 10.861681 10 C s 43 9.804794 2 C s
46 -9.484470 2 C pz 172 -9.474346 7 C pz
201 9.521229 8 C pz 101 -8.553425 4 C s
433 7.833698 16 C pz 257 -7.129755 10 C px
Vector 124 Occ=0.000000D+00 E= 2.228171D-01
MO Center= -6.4D-01, -4.3D-01, -8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.033328 12 C s 259 8.750274 10 C pz
256 -8.110331 10 C s 171 -6.618861 7 C py
141 6.059594 6 C px 257 5.723987 10 C px
286 -5.256769 11 C px 72 4.954373 3 C s
372 -4.636243 14 C s 404 -4.546757 15 C pz
Vector 125 Occ=0.000000D+00 E= 2.278327D-01
MO Center= 9.3D-01, 3.1D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 7.496352 14 C pz 404 -6.994345 15 C pz
256 6.662582 10 C s 314 -6.206807 12 C s
103 5.918456 4 C py 288 -5.760027 11 C pz
317 5.585306 12 C pz 286 5.375942 11 C px
346 -5.196650 13 C pz 403 -4.751692 15 C py
Vector 126 Occ=0.000000D+00 E= 2.304671D-01
MO Center= -4.0D-02, -1.7D-01, 4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 12.146840 4 C pz 141 10.426421 6 C px
43 8.262394 2 C s 140 -8.088123 6 C s
403 -8.111902 15 C py 72 7.844232 3 C s
171 7.795064 7 C py 200 -7.764502 8 C py
73 -7.659733 3 C px 257 -7.619523 10 C px
Vector 127 Occ=0.000000D+00 E= 2.354131D-01
MO Center= -6.3D-02, 1.4D-01, -3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.353533 12 C s 285 -16.024556 11 C s
256 -15.291758 10 C s 343 14.629013 13 C s
286 -10.793592 11 C px 72 10.192022 3 C s
257 -10.200826 10 C px 315 -10.113102 12 C px
198 -10.010196 8 C s 317 -8.599211 12 C pz
Vector 128 Occ=0.000000D+00 E= 2.401845D-01
MO Center= -3.1D-02, -1.2D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -19.204080 13 C s 314 17.951315 12 C s
285 15.545517 11 C s 346 13.878554 13 C pz
257 13.732947 10 C px 199 13.109630 8 C px
372 -13.032185 14 C s 172 -11.611748 7 C pz
317 11.586590 12 C pz 141 9.108653 6 C px
Vector 129 Occ=0.000000D+00 E= 2.436487D-01
MO Center= 6.5D-01, 5.1D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 29.966674 12 C s 256 -18.627607 10 C s
286 -15.302454 11 C px 72 14.888937 3 C s
259 12.082682 10 C pz 141 11.972773 6 C px
172 -9.973864 7 C pz 258 8.600800 10 C py
143 8.021076 6 C pz 372 -8.030794 14 C s
Vector 130 Occ=0.000000D+00 E= 2.478174D-01
MO Center= 2.5D-01, -2.9D-01, 4.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 9.862323 10 C s 285 8.789331 11 C s
314 -6.457691 12 C s 286 6.137866 11 C px
315 6.100914 12 C px 343 -5.112484 13 C s
402 -5.094310 15 C px 44 -4.705846 2 C px
317 4.692726 12 C pz 373 4.677264 14 C px
Vector 131 Occ=0.000000D+00 E= 2.499400D-01
MO Center= -1.1D-01, 5.1D-02, 7.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.379878 3 C s 75 11.916475 3 C pz
140 -10.998795 6 C s 141 10.495729 6 C px
44 -10.123728 2 C px 104 9.815676 4 C pz
103 9.217296 4 C py 257 -7.346503 10 C px
402 7.026097 15 C px 43 6.671380 2 C s
Vector 132 Occ=0.000000D+00 E= 2.545896D-01
MO Center= -3.0D-01, -2.8D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 17.494256 8 C px 314 17.127723 12 C s
256 -13.817478 10 C s 259 9.506571 10 C pz
101 8.539175 4 C s 72 8.223731 3 C s
343 -7.856360 13 C s 257 7.447115 10 C px
372 -7.481939 14 C s 346 7.334270 13 C pz
Vector 133 Occ=0.000000D+00 E= 2.607962D-01
MO Center= -3.4D-01, 4.6D-02, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.295318 12 C s 199 11.360837 8 C px
256 -9.687075 10 C s 104 -9.174599 4 C pz
257 9.153709 10 C px 73 8.161565 3 C px
43 -7.545297 2 C s 140 6.559187 6 C s
372 -6.482941 14 C s 346 6.398296 13 C pz
Vector 134 Occ=0.000000D+00 E= 2.634554D-01
MO Center= 1.2D-01, -3.6D-01, -9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 18.668913 12 C s 256 -13.067744 10 C s
72 12.975429 3 C s 257 10.707134 10 C px
346 9.738565 13 C pz 199 9.653251 8 C px
201 -9.642954 8 C pz 259 8.740294 10 C pz
372 -6.993438 14 C s 343 -6.852231 13 C s
Vector 135 Occ=0.000000D+00 E= 2.688887D-01
MO Center= -4.0D-01, 2.0D-02, 8.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -22.229855 12 C s 256 20.346262 10 C s
286 16.914193 11 C px 285 15.967272 11 C s
343 -14.841350 13 C s 317 12.845147 12 C pz
43 10.045219 2 C s 44 -7.877274 2 C px
259 -7.673928 10 C pz 198 7.501113 8 C s
Vector 136 Occ=0.000000D+00 E= 2.700042D-01
MO Center= 9.7D-01, 3.1D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 35.434013 12 C s 256 -27.512852 10 C s
286 -19.473171 11 C px 259 17.015315 10 C pz
72 15.065016 3 C s 285 -14.764870 11 C s
43 -11.881169 2 C s 343 10.997113 13 C s
375 10.721915 14 C pz 315 -10.032907 12 C px
Vector 137 Occ=0.000000D+00 E= 2.738100D-01
MO Center= 5.7D-01, 4.6D-01, 9.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.586051 12 C s 72 23.459535 3 C s
141 21.213392 6 C px 104 16.157815 4 C pz
199 13.816950 8 C px 75 13.375494 3 C pz
343 -13.175831 13 C s 372 -13.075183 14 C s
256 -11.615515 10 C s 346 11.584235 13 C pz
Vector 138 Occ=0.000000D+00 E= 2.758765D-01
MO Center= -3.6D-01, -4.8D-02, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.758333 8 C px 172 -6.359949 7 C pz
314 6.264499 12 C s 346 6.245403 13 C pz
140 6.120245 6 C s 46 -5.999039 2 C pz
343 -6.013731 13 C s 404 5.755993 15 C pz
101 5.499611 4 C s 257 4.951129 10 C px
Vector 139 Occ=0.000000D+00 E= 2.812267D-01
MO Center= 2.3D-01, -3.5D-02, -6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.567516 11 C px 199 9.514630 8 C px
314 -8.990474 12 C s 256 8.050448 10 C s
227 -5.822130 9 O s 285 5.749823 11 C s
343 -5.652934 13 C s 73 5.533313 3 C px
44 -5.092797 2 C px 46 5.047362 2 C pz
Vector 140 Occ=0.000000D+00 E= 2.858961D-01
MO Center= 8.9D-01, 1.6D-01, -2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 32.886325 13 C s 285 -24.667627 11 C s
317 -20.779996 12 C pz 199 -17.077910 8 C px
286 -15.816536 11 C px 257 -14.952631 10 C px
346 -13.827835 13 C pz 315 -13.702075 12 C px
372 13.303580 14 C s 344 12.220789 13 C px
Vector 141 Occ=0.000000D+00 E= 2.866797D-01
MO Center= -5.1D-02, -1.9D-01, 2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.242128 13 C s 285 16.106018 11 C s
402 -16.144844 15 C px 170 -14.767794 7 C px
317 14.338948 12 C pz 141 13.447951 6 C px
431 13.167472 16 C px 372 -12.040290 14 C s
346 10.822193 13 C pz 344 -10.322543 13 C px
Vector 142 Occ=0.000000D+00 E= 2.919029D-01
MO Center= 3.0D-01, -1.6D-01, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 19.985094 13 C s 285 -16.866032 11 C s
286 -16.179303 11 C px 317 -15.283878 12 C pz
314 13.517490 12 C s 199 -12.090438 8 C px
72 11.203001 3 C s 198 -10.454006 8 C s
404 -9.815114 15 C pz 256 -9.744426 10 C s
Vector 143 Occ=0.000000D+00 E= 2.937307D-01
MO Center= -1.6D-01, 1.6D-01, 5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.734994 13 C s 141 -15.411654 6 C px
314 -14.810624 12 C s 201 13.688872 8 C pz
317 -13.710099 12 C pz 285 -13.585294 11 C s
72 -13.454205 3 C s 372 13.370310 14 C s
346 -12.429581 13 C pz 104 -11.520121 4 C pz
Vector 144 Occ=0.000000D+00 E= 2.990499D-01
MO Center= 2.3D-01, -3.1D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 16.733607 10 C px 141 -11.506147 6 C px
199 11.123147 8 C px 104 -11.032745 4 C pz
431 -10.823580 16 C px 170 10.341377 7 C px
101 9.924710 4 C s 343 -9.088455 13 C s
317 7.405746 12 C pz 259 7.242353 10 C pz
Vector 145 Occ=0.000000D+00 E= 3.034088D-01
MO Center= -2.0D-01, -1.9D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 18.293358 8 C px 314 16.569309 12 C s
256 -16.368930 10 C s 257 11.323024 10 C px
343 -10.385258 13 C s 72 10.239468 3 C s
172 -9.818829 7 C pz 101 8.933589 4 C s
346 8.297057 13 C pz 372 -7.891768 14 C s
Vector 146 Occ=0.000000D+00 E= 3.089445D-01
MO Center= -5.3D-01, -2.1D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.831832 12 C s 431 7.022995 16 C px
141 6.485045 6 C px 256 -5.755245 10 C s
75 5.541987 3 C pz 575 5.161692 22 H s
72 5.019995 3 C s 402 -4.886817 15 C px
73 4.754051 3 C px 257 -4.556852 10 C px
Vector 147 Occ=0.000000D+00 E= 3.120218D-01
MO Center= -1.2D+00, -2.2D-01, -4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.460102 12 C s 256 -14.860346 10 C s
199 11.115636 8 C px 172 -8.648636 7 C pz
288 -7.294891 11 C pz 101 7.136076 4 C s
372 -6.817339 14 C s 315 -6.633169 12 C px
140 6.404774 6 C s 72 6.359014 3 C s
Vector 148 Occ=0.000000D+00 E= 3.158589D-01
MO Center= -4.9D-01, -1.9D-01, 5.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -12.534974 7 C px 141 12.127820 6 C px
431 10.117486 16 C px 73 -7.458169 3 C px
402 -6.303609 15 C px 317 5.807912 12 C pz
257 -5.669009 10 C px 315 -5.458193 12 C px
575 -5.459542 22 H s 201 -5.098786 8 C pz
Vector 149 Occ=0.000000D+00 E= 3.205496D-01
MO Center= -1.9D-01, -3.5D-02, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 16.145577 13 C s 199 -14.021973 8 C px
404 -12.252602 15 C pz 257 -12.007771 10 C px
198 -11.470271 8 C s 285 -10.976738 11 C s
431 10.958515 16 C px 346 -10.545794 13 C pz
172 9.413836 7 C pz 402 -8.732480 15 C px
Vector 150 Occ=0.000000D+00 E= 3.224347D-01
MO Center= -4.3D-01, -5.9D-01, -1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.026011 3 C s 314 17.552438 12 C s
75 12.033026 3 C pz 256 -12.075755 10 C s
141 11.299114 6 C px 343 9.913041 13 C s
285 -9.404672 11 C s 103 9.054841 4 C py
286 -9.003834 11 C px 104 8.837409 4 C pz
Vector 151 Occ=0.000000D+00 E= 3.244463D-01
MO Center= -1.8D-01, -5.3D-02, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.077331 12 C s 172 -16.758983 7 C pz
72 14.457676 3 C s 141 12.829687 6 C px
346 12.713023 13 C pz 75 12.070017 3 C pz
143 11.902996 6 C pz 256 -10.939075 10 C s
104 10.056410 4 C pz 199 9.412269 8 C px
Vector 152 Occ=0.000000D+00 E= 3.279814D-01
MO Center= 6.6D-01, 1.3D-01, 4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 23.436567 8 C px 314 18.844837 12 C s
256 -14.169451 10 C s 346 14.217782 13 C pz
343 -13.838516 13 C s 372 -12.515671 14 C s
257 12.356014 10 C px 101 10.374267 4 C s
259 10.180211 10 C pz 72 9.929887 3 C s
Vector 153 Occ=0.000000D+00 E= 3.319015D-01
MO Center= -5.0D-01, 8.9D-02, -3.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -20.581701 12 C s 343 -20.171010 13 C s
256 20.057595 10 C s 315 19.059037 12 C px
285 18.854929 11 C s 286 16.562135 11 C px
72 -14.476281 3 C s 198 11.957883 8 C s
317 9.498045 12 C pz 344 -9.545036 13 C px
Vector 154 Occ=0.000000D+00 E= 3.349866D-01
MO Center= -5.0D-01, 3.9D-01, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 11.433980 6 C px 140 -10.265593 6 C s
104 10.189162 4 C pz 72 8.011906 3 C s
75 7.242796 3 C pz 73 -7.086621 3 C px
101 -6.708890 4 C s 517 6.586904 19 O s
402 6.084439 15 C px 227 -5.800916 9 O s
Vector 155 Occ=0.000000D+00 E= 3.374651D-01
MO Center= -1.1D+00, -1.4D-01, 4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 20.037367 6 C px 172 -14.702415 7 C pz
73 -14.060483 3 C px 346 12.007881 13 C pz
285 10.924486 11 C s 101 -10.223836 4 C s
104 10.175642 4 C pz 103 9.982553 4 C py
72 9.524008 3 C s 143 9.258253 6 C pz
Vector 156 Occ=0.000000D+00 E= 3.381587D-01
MO Center= 8.1D-02, -1.5D-02, -1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.361779 12 C s 72 8.962772 3 C s
256 -7.580201 10 C s 517 -7.363940 19 O s
201 -6.908695 8 C pz 285 -6.697841 11 C s
286 -6.069374 11 C px 172 5.627517 7 C pz
198 -5.538768 8 C s 624 5.303203 27 H s
Vector 157 Occ=0.000000D+00 E= 3.460870D-01
MO Center= 1.5D-01, -2.7D-01, 9.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 17.141215 6 C px 317 10.903992 12 C pz
104 10.155047 4 C pz 75 9.761246 3 C pz
343 -9.726135 13 C s 44 -9.216469 2 C px
285 8.393973 11 C s 372 -8.275647 14 C s
74 8.136000 3 C py 170 -7.961262 7 C px
Vector 158 Occ=0.000000D+00 E= 3.555845D-01
MO Center= -7.7D-01, -3.1D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.997001 13 C s 285 -11.168667 11 C s
199 -10.672592 8 C px 315 -9.957952 12 C px
346 -7.834699 13 C pz 344 7.752663 13 C px
172 7.685110 7 C pz 198 -7.497467 8 C s
317 -7.259724 12 C pz 433 -7.170234 16 C pz
Vector 159 Occ=0.000000D+00 E= 3.603473D-01
MO Center= -1.5D-01, -1.6D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.940415 12 C s 286 -11.811032 11 C px
404 -11.818598 15 C pz 343 11.522893 13 C s
285 -11.031793 11 C s 256 -9.806793 10 C s
433 9.280336 16 C pz 227 -8.756648 9 O s
259 8.252376 10 C pz 288 -7.491459 11 C pz
Vector 160 Occ=0.000000D+00 E= 3.657723D-01
MO Center= -1.0D+00, 1.4D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 11.384959 8 C px 170 10.032157 7 C px
141 -9.490699 6 C px 101 8.804401 4 C s
256 -8.147208 10 C s 431 -8.095328 16 C px
517 7.982445 19 O s 624 -6.505896 27 H s
104 -6.025069 4 C pz 402 5.877469 15 C px
Vector 161 Occ=0.000000D+00 E= 3.665527D-01
MO Center= -9.7D-01, -4.0D-03, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.424077 11 C s 546 -6.401437 20 O s
97 6.262488 4 C s 343 -5.695244 13 C s
257 5.341704 10 C px 317 4.972812 12 C pz
397 -4.885711 15 C s 346 4.847259 13 C pz
288 -4.804832 11 C pz 103 4.682915 4 C py
Vector 162 Occ=0.000000D+00 E= 3.769909D-01
MO Center= 5.1D-01, -1.9D-01, -6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 30.782851 12 C s 72 22.661070 3 C s
256 -19.952868 10 C s 141 18.902894 6 C px
259 14.808957 10 C pz 199 12.387669 8 C px
372 -10.453782 14 C s 288 -9.795474 11 C pz
104 9.527799 4 C pz 201 -9.404524 8 C pz
Vector 163 Occ=0.000000D+00 E= 3.799836D-01
MO Center= 6.6D-01, 1.3D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 18.722667 15 C px 431 -17.663404 16 C px
170 14.783045 7 C px 285 -14.114647 11 C s
317 -13.045124 12 C pz 372 10.933891 14 C s
256 -10.501989 10 C s 343 10.377685 13 C s
172 9.414604 7 C pz 141 -9.143629 6 C px
Vector 164 Occ=0.000000D+00 E= 3.853593D-01
MO Center= -7.7D-01, 1.5D-02, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 9.028875 15 C pz 375 -8.162881 14 C pz
165 6.592861 7 C s 141 -6.475872 6 C px
259 -6.490600 10 C pz 103 5.342644 4 C py
104 -5.186055 4 C pz 170 4.476240 7 C px
546 -4.434351 20 O s 288 4.335287 11 C pz
Vector 165 Occ=0.000000D+00 E= 3.933710D-01
MO Center= -2.3D-01, 2.5D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.979934 12 C s 72 13.853528 3 C s
256 -13.794691 10 C s 141 10.140953 6 C px
546 8.729581 20 O s 172 -8.477723 7 C pz
402 8.325706 15 C px 143 7.830344 6 C pz
199 7.825347 8 C px 74 7.215845 3 C py
Vector 166 Occ=0.000000D+00 E= 4.074367D-01
MO Center= -1.1D+00, 6.1D-02, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 10.118721 13 C s 546 -9.669996 20 O s
141 -9.095417 6 C px 285 -7.304346 11 C s
143 -7.002597 6 C pz 317 -6.841735 12 C pz
136 -5.916020 6 C s 72 -5.030280 3 C s
201 4.965641 8 C pz 39 4.779859 2 C s
Vector 167 Occ=0.000000D+00 E= 4.181577D-01
MO Center= 1.9D-01, -2.8D-01, -5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 14.940630 6 C px 170 -14.502923 7 C px
431 11.315927 16 C px 517 -9.298727 19 O s
314 9.171321 12 C s 46 -9.021076 2 C pz
257 -8.697753 10 C px 14 -7.648305 1 O s
101 -7.213598 4 C s 75 7.098032 3 C pz
Vector 168 Occ=0.000000D+00 E= 4.207415D-01
MO Center= 2.0D-01, 4.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.025991 12 C s 517 -12.887708 19 O s
199 11.683011 8 C px 141 11.431298 6 C px
488 -10.966536 18 O s 375 9.384603 14 C pz
170 -8.790326 7 C px 72 8.295634 3 C s
143 7.860833 6 C pz 430 -7.301006 16 C s
Vector 169 Occ=0.000000D+00 E= 4.251748D-01
MO Center= 1.4D-01, -1.0D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -19.757261 12 C s 256 18.010489 10 C s
72 -15.071970 3 C s 141 -11.542146 6 C px
315 11.457314 12 C px 373 8.654688 14 C px
199 -8.166016 8 C px 68 7.343816 3 C s
97 -7.010500 4 C s 285 6.852649 11 C s
Vector 170 Occ=0.000000D+00 E= 4.272305D-01
MO Center= -7.4D-02, -5.2D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.447472 8 C px 314 14.829169 12 C s
256 -9.414036 10 C s 14 8.775168 1 O s
43 -7.656877 2 C s 201 -6.993656 8 C pz
141 6.468738 6 C px 170 -6.419798 7 C px
46 6.152682 2 C pz 346 6.092588 13 C pz
Vector 171 Occ=0.000000D+00 E= 4.434222D-01
MO Center= 2.2D+00, 3.8D-01, -2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.954564 13 C s 172 9.003879 7 C pz
286 -8.595310 11 C px 44 8.223627 2 C px
317 -8.137252 12 C pz 285 -8.086477 11 C s
259 7.940039 10 C pz 170 7.882559 7 C px
143 -7.655372 6 C pz 404 -7.648219 15 C pz
Vector 172 Occ=0.000000D+00 E= 4.503229D-01
MO Center= 8.8D-01, 2.7D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 18.034406 12 C s 256 -17.622021 10 C s
199 16.445514 8 C px 172 -10.681534 7 C pz
101 9.364464 4 C s 257 9.186649 10 C px
372 -8.881495 14 C s 68 8.716665 3 C s
43 -8.584691 2 C s 259 8.287480 10 C pz
Vector 173 Occ=0.000000D+00 E= 4.539272D-01
MO Center= -7.8D-01, -8.5D-02, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.838781 12 C s 72 12.612593 3 C s
97 12.529318 4 C s 256 -11.812935 10 C s
141 8.040627 6 C px 199 7.253624 8 C px
259 6.877934 10 C pz 68 -6.505933 3 C s
136 -6.082146 6 C s 201 -5.904403 8 C pz
Vector 174 Occ=0.000000D+00 E= 4.627482D-01
MO Center= -1.8D-01, -1.1D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.402457 7 C pz 199 -8.233790 8 C px
404 -7.735307 15 C pz 201 -6.698962 8 C pz
343 6.142250 13 C s 198 -5.914705 8 C s
256 5.565309 10 C s 165 5.310388 7 C s
257 -5.182769 10 C px 315 -5.164917 12 C px
Vector 175 Occ=0.000000D+00 E= 4.759235D-01
MO Center= -2.1D-01, -1.4D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.845086 13 C s 257 -16.252252 10 C px
199 -15.950857 8 C px 285 -13.209455 11 C s
431 10.595603 16 C px 101 -10.491776 4 C s
198 -10.398135 8 C s 317 -10.416482 12 C pz
459 8.702061 17 O s 346 -8.192483 13 C pz
Vector 176 Occ=0.000000D+00 E= 4.818001D-01
MO Center= 4.4D-01, -2.5D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.713097 10 C s 314 -12.575334 12 C s
199 -11.003982 8 C px 252 -9.152059 10 C s
172 8.917107 7 C pz 257 -7.474152 10 C px
101 -6.114496 4 C s 404 -5.965416 15 C pz
431 5.816908 16 C px 170 -5.777309 7 C px
Vector 177 Occ=0.000000D+00 E= 4.902454D-01
MO Center= 1.5D+00, 5.4D-02, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.735947 11 C px 256 13.117511 10 C s
314 -12.570109 12 C s 343 -12.506776 13 C s
285 11.846446 11 C s 198 9.716662 8 C s
259 -9.495175 10 C pz 44 -9.228231 2 C px
227 -8.972893 9 O s 317 8.783166 12 C pz
Vector 178 Occ=0.000000D+00 E= 4.911741D-01
MO Center= 1.9D+00, 2.3D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.946362 13 C s 285 -7.827110 11 C s
257 -6.884438 10 C px 194 -5.909675 8 C s
375 -5.621738 14 C pz 136 5.508308 6 C s
339 -4.981672 13 C s 459 -4.965850 17 O s
317 -4.889063 12 C pz 344 4.116294 13 C px
Vector 179 Occ=0.000000D+00 E= 4.933838D-01
MO Center= 8.9D-01, -5.4D-02, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.561394 12 C s 256 -7.741032 10 C s
286 -7.283510 11 C px 402 -7.109063 15 C px
259 6.601972 10 C pz 431 6.615492 16 C px
46 6.409002 2 C pz 201 -6.312567 8 C pz
194 -5.992213 8 C s 136 5.909946 6 C s
Vector 180 Occ=0.000000D+00 E= 4.979527D-01
MO Center= 2.0D+00, 4.9D-01, 4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 11.711019 6 C px 431 9.681885 16 C px
170 -8.495597 7 C px 314 8.048564 12 C s
402 -6.799232 15 C px 339 6.613761 13 C s
372 -6.353188 14 C s 104 6.285440 4 C pz
201 -5.828751 8 C pz 72 5.139342 3 C s
Vector 181 Occ=0.000000D+00 E= 5.065038D-01
MO Center= -5.8D-01, -3.0D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.651411 6 C s 141 -7.805609 6 C px
172 7.236445 7 C pz 201 -6.454979 8 C pz
194 6.173014 8 C s 259 6.016471 10 C pz
46 5.481081 2 C pz 104 -5.394843 4 C pz
404 -5.208096 15 C pz 165 4.966572 7 C s
Vector 182 Occ=0.000000D+00 E= 5.183839D-01
MO Center= 6.2D-01, -1.5D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.962823 12 C s 72 7.538817 3 C s
256 -6.146068 10 C s 194 5.728304 8 C s
141 5.238748 6 C px 136 5.020460 6 C s
397 -4.619400 15 C s 104 3.552357 4 C pz
165 -3.479612 7 C s 259 3.451228 10 C pz
Vector 183 Occ=0.000000D+00 E= 5.217253D-01
MO Center= -4.0D-01, -1.2D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -5.534669 13 C s 136 -5.493174 6 C s
317 5.457336 12 C pz 97 5.260981 4 C s
285 5.167231 11 C s 201 -5.116410 8 C pz
286 5.026504 11 C px 426 -4.717593 16 C s
199 4.195465 8 C px 397 -4.203220 15 C s
Vector 184 Occ=0.000000D+00 E= 5.288720D-01
MO Center= 1.7D+00, 2.4D-01, -6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.847044 2 C s 172 4.360241 7 C pz
143 -4.195280 6 C pz 375 4.029404 14 C pz
310 -3.998435 12 C s 141 -3.821541 6 C px
339 3.791647 13 C s 488 -3.642708 18 O s
199 3.494281 8 C px 397 2.919353 15 C s
Vector 185 Occ=0.000000D+00 E= 5.372965D-01
MO Center= 9.0D-01, 1.4D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -7.191569 12 C s 281 7.098509 11 C s
431 -5.689036 16 C px 136 5.490055 6 C s
39 5.325033 2 C s 170 5.118441 7 C px
339 5.043508 13 C s 488 -4.865997 18 O s
252 -4.711143 10 C s 285 -4.723630 11 C s
Vector 186 Occ=0.000000D+00 E= 5.424349D-01
MO Center= -1.8D+00, 2.3D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.085302 7 C px 199 -7.349082 8 C px
343 6.540027 13 C s 141 -6.292890 6 C px
68 6.236016 3 C s 346 -4.927589 13 C pz
285 -4.880028 11 C s 39 -4.844611 2 C s
634 -4.559663 28 H s 372 4.481342 14 C s
Vector 187 Occ=0.000000D+00 E= 5.481225D-01
MO Center= -4.4D-01, -7.7D-02, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.843009 7 C pz 402 -5.662075 15 C px
431 4.992002 16 C px 489 -4.910229 18 O px
460 -4.684847 17 O px 256 4.239868 10 C s
426 4.077258 16 C s 614 4.049809 26 H s
72 -3.999161 3 C s 252 -3.967316 10 C s
Vector 188 Occ=0.000000D+00 E= 5.524359D-01
MO Center= -7.5D-01, -4.3D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.239262 12 C s 72 12.641715 3 C s
199 12.371028 8 C px 256 -11.963764 10 C s
343 -9.362871 13 C s 257 8.571657 10 C px
346 8.199247 13 C pz 431 -7.734169 16 C px
170 7.607110 7 C px 39 6.886752 2 C s
Vector 189 Occ=0.000000D+00 E= 5.553172D-01
MO Center= 2.2D+00, 3.5D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.118272 6 C s 72 4.824115 3 C s
314 4.732228 12 C s 256 -4.553432 10 C s
170 4.065516 7 C px 286 -3.862041 11 C px
143 3.458400 6 C pz 46 3.051816 2 C pz
285 -2.881138 11 C s 343 2.802291 13 C s
Vector 190 Occ=0.000000D+00 E= 5.609702D-01
MO Center= -7.8D-01, -2.8D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.266075 8 C s 489 4.522112 18 O px
39 -4.471185 2 C s 460 4.178732 17 O px
97 4.026799 4 C s 314 -3.955983 12 C s
614 -3.821667 26 H s 343 -3.769877 13 C s
634 3.210564 28 H s 165 -3.017537 7 C s
Vector 191 Occ=0.000000D+00 E= 5.667599D-01
MO Center= 4.9D-01, -1.2D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.855567 12 C s 141 9.971755 6 C px
346 9.461289 13 C pz 343 -9.174387 13 C s
372 -8.837964 14 C s 199 8.336664 8 C px
172 -7.626663 7 C pz 72 7.230129 3 C s
285 7.144118 11 C s 317 6.572276 12 C pz
Vector 192 Occ=0.000000D+00 E= 5.736772D-01
MO Center= 7.8D-01, 7.3D-02, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.936544 12 C s 256 -9.427906 10 C s
368 9.079057 14 C s 259 6.853582 10 C pz
257 6.524154 10 C px 339 -6.241765 13 C s
310 5.595620 12 C s 372 -5.578213 14 C s
227 5.390350 9 O s 140 5.238657 6 C s
Vector 193 Occ=0.000000D+00 E= 5.801255D-01
MO Center= 9.3D-01, 3.1D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.920979 8 C px 314 16.440741 12 C s
343 -14.551314 13 C s 346 12.582096 13 C pz
72 11.369201 3 C s 141 11.318740 6 C px
372 -10.697593 14 C s 172 -10.303132 7 C pz
285 9.645024 11 C s 256 -9.388734 10 C s
Vector 194 Occ=0.000000D+00 E= 5.851855D-01
MO Center= 4.6D-02, -1.2D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.788905 14 C s 194 7.152477 8 C s
252 -5.339394 10 C s 14 4.337850 1 O s
624 4.307460 27 H s 564 -3.983793 21 H s
460 3.883690 17 O px 228 3.456530 9 O px
489 3.026552 18 O px 199 2.930019 8 C px
Vector 195 Occ=0.000000D+00 E= 5.907942D-01
MO Center= -3.1D-01, -5.6D-02, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.472947 12 C s 141 7.539876 6 C px
72 7.041058 3 C s 172 -6.936475 7 C pz
39 6.584966 2 C s 194 -5.760969 8 C s
346 5.699300 13 C pz 489 5.362888 18 O px
375 -5.191210 14 C pz 488 4.985109 18 O s
Vector 196 Occ=0.000000D+00 E= 5.947742D-01
MO Center= 5.8D-01, 2.4D-01, 9.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -7.796099 13 C s 285 7.590645 11 C s
317 5.393855 12 C pz 403 -5.017289 15 C py
136 -4.838972 6 C s 426 -4.860963 16 C s
346 4.498876 13 C pz 402 -4.439526 15 C px
286 4.371142 11 C px 257 3.680710 10 C px
Vector 197 Occ=0.000000D+00 E= 6.051619D-01
MO Center= 1.4D+00, 2.9D-02, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.349238 6 C px 39 4.755138 2 C s
136 4.541872 6 C s 97 -4.460627 4 C s
343 -4.347433 13 C s 285 4.232356 11 C s
281 -3.383551 11 C s 368 -3.175258 14 C s
317 3.131872 12 C pz 624 3.005802 27 H s
Vector 198 Occ=0.000000D+00 E= 6.113354D-01
MO Center= 7.7D-02, 1.1D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.364295 7 C px 431 -6.819087 16 C px
97 5.282578 4 C s 141 -4.736871 6 C px
200 4.426100 8 C py 317 -4.447069 12 C pz
402 4.117372 15 C px 285 -4.053188 11 C s
165 -3.816156 7 C s 624 -3.805239 27 H s
Vector 199 Occ=0.000000D+00 E= 6.137756D-01
MO Center= 4.9D-02, 1.4D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -14.602846 13 C s 285 13.331261 11 C s
317 13.100634 12 C pz 199 10.626838 8 C px
286 8.682438 11 C px 346 8.452276 13 C pz
141 8.351547 6 C px 372 -7.772418 14 C s
170 -7.656599 7 C px 171 -7.274376 7 C py
Vector 200 Occ=0.000000D+00 E= 6.160702D-01
MO Center= -1.2D+00, -4.4D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.793998 13 C s 285 -11.074700 11 C s
199 -10.316383 8 C px 286 -9.847402 11 C px
317 -9.346346 12 C pz 346 -6.479078 13 C pz
194 -6.181267 8 C s 198 -5.943864 8 C s
315 -5.805663 12 C px 310 -5.773633 12 C s
Vector 201 Occ=0.000000D+00 E= 6.226659D-01
MO Center= 3.8D-02, -2.1D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.513726 12 C s 259 10.594126 10 C pz
256 -9.645042 10 C s 286 -8.585575 11 C px
288 -7.360913 11 C pz 404 -6.789338 15 C pz
72 5.968080 3 C s 281 5.836394 11 C s
426 5.235410 16 C s 252 -5.146987 10 C s
Vector 202 Occ=0.000000D+00 E= 6.285810D-01
MO Center= -1.6D+00, -1.9D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.078694 6 C s 314 -10.038728 12 C s
256 9.396474 10 C s 75 9.049877 3 C pz
43 8.464255 2 C s 140 -8.418473 6 C s
44 -8.201365 2 C px 286 7.887051 11 C px
104 7.285470 4 C pz 259 -7.303897 10 C pz
Vector 203 Occ=0.000000D+00 E= 6.324438D-01
MO Center= -1.6D-01, 1.3D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 26.844817 12 C s 256 -19.280657 10 C s
72 14.251004 3 C s 286 -12.162995 11 C px
259 12.091924 10 C pz 339 7.589758 13 C s
624 7.599195 27 H s 199 7.266418 8 C px
372 -6.973430 14 C s 517 -6.958480 19 O s
Vector 204 Occ=0.000000D+00 E= 6.366412D-01
MO Center= 1.0D+00, 1.5D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.293591 2 C s 310 7.667772 12 C s
343 -7.554122 13 C s 624 7.582174 27 H s
136 7.083518 6 C s 257 7.013020 10 C px
281 -6.680247 11 C s 315 6.672582 12 C px
194 -6.278843 8 C s 285 6.283553 11 C s
Vector 205 Occ=0.000000D+00 E= 6.415788D-01
MO Center= -9.6D-01, -9.6D-02, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -18.361052 12 C s 256 16.859283 10 C s
72 -10.708291 3 C s 199 -8.878337 8 C px
286 8.524036 11 C px 259 -7.941378 10 C pz
97 -7.882114 4 C s 285 7.260531 11 C s
315 7.049274 12 C px 402 -6.150918 15 C px
Vector 206 Occ=0.000000D+00 E= 6.430788D-01
MO Center= 1.5D+00, -5.8D-03, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -8.079687 12 C s 310 8.003983 12 C s
315 6.459443 12 C px 72 -6.343648 3 C s
141 -6.081475 6 C px 103 -5.833748 4 C py
194 -5.238579 8 C s 256 5.206716 10 C s
372 4.629406 14 C s 97 4.108680 4 C s
Vector 207 Occ=0.000000D+00 E= 6.537872D-01
MO Center= 8.2D-01, -6.0D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.715865 10 C px 426 -8.600400 16 C s
431 -6.909573 16 C px 170 6.807130 7 C px
97 6.755474 4 C s 141 -6.035405 6 C px
624 -6.030073 27 H s 315 5.503379 12 C px
397 5.452876 15 C s 68 -5.392068 3 C s
Vector 208 Occ=0.000000D+00 E= 6.567918D-01
MO Center= 1.1D+00, -2.7D-02, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 7.920196 12 C pz 286 6.947933 11 C px
252 6.465175 10 C s 314 -6.396904 12 C s
402 -6.174584 15 C px 594 5.039094 24 H s
595 4.616042 24 H s 285 4.538539 11 C s
315 -4.512990 12 C px 426 -4.352565 16 C s
Vector 209 Occ=0.000000D+00 E= 6.607093D-01
MO Center= 5.9D-01, 1.6D-02, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.437099 12 C s 256 -12.160851 10 C s
339 10.165709 13 C s 72 9.514199 3 C s
372 -9.114971 14 C s 141 8.270794 6 C px
257 8.301018 10 C px 97 -7.829175 4 C s
172 -7.507838 7 C pz 346 7.414401 13 C pz
Vector 210 Occ=0.000000D+00 E= 6.641454D-01
MO Center= -1.5D+00, -9.7D-01, -7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 19.984168 12 C s 199 16.091235 8 C px
68 -15.058829 3 C s 256 -14.757484 10 C s
72 14.275082 3 C s 74 11.407003 3 C py
73 9.820473 3 C px 141 9.014520 6 C px
75 8.659564 3 C pz 201 -8.164667 8 C pz
Vector 211 Occ=0.000000D+00 E= 6.690651D-01
MO Center= 4.3D-01, 5.1D-02, 2.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 12.738085 14 C s 256 12.391097 10 C s
199 -11.435051 8 C px 101 -9.701997 4 C s
339 -8.696130 13 C s 431 8.229029 16 C px
73 -8.106899 3 C px 43 7.239890 2 C s
257 -6.762402 10 C px 314 -6.667325 12 C s
Vector 212 Occ=0.000000D+00 E= 6.696472D-01
MO Center= 2.0D+00, 3.9D-01, 3.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -8.844328 12 C s 344 -8.654472 13 C px
252 8.480822 10 C s 343 -8.447581 13 C s
194 -7.624443 8 C s 317 7.274531 12 C pz
165 6.866810 7 C s 199 6.282962 8 C px
285 5.961205 11 C s 402 -5.869043 15 C px
Vector 213 Occ=0.000000D+00 E= 6.804226D-01
MO Center= 7.0D-01, 3.0D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 6.858652 13 C px 288 6.550275 11 C pz
97 -5.742507 4 C s 346 5.544740 13 C pz
199 5.100970 8 C px 257 4.769505 10 C px
605 -4.751933 25 H s 281 -4.625382 11 C s
165 4.589640 7 C s 426 -4.545890 16 C s
Vector 214 Occ=0.000000D+00 E= 6.830706D-01
MO Center= 1.1D+00, 9.2D-02, 2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -9.772603 14 C s 72 9.704687 3 C s
252 -9.450920 10 C s 315 -7.405311 12 C px
288 -7.006608 11 C pz 343 6.616997 13 C s
285 -6.530821 11 C s 256 -6.156185 10 C s
259 5.681404 10 C pz 402 5.501374 15 C px
Vector 215 Occ=0.000000D+00 E= 6.861391D-01
MO Center= 8.1D-01, 1.5D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.390994 12 C s 426 6.225512 16 C s
97 6.171787 4 C s 310 -5.791020 12 C s
288 5.579316 11 C pz 72 5.493764 3 C s
141 5.102572 6 C px 346 5.084938 13 C pz
252 5.001204 10 C s 368 4.734616 14 C s
Vector 216 Occ=0.000000D+00 E= 6.873152D-01
MO Center= -6.0D-02, 1.5D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 7.593175 3 C pz 339 7.499323 13 C s
252 7.075386 10 C s 426 7.067712 16 C s
368 -6.500186 14 C s 68 -5.428640 3 C s
141 5.415595 6 C px 140 -5.374351 6 C s
44 -5.165927 2 C px 43 4.583887 2 C s
Vector 217 Occ=0.000000D+00 E= 6.977480D-01
MO Center= 4.1D-01, -4.4D-03, 5.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.848326 11 C s 339 -10.806615 13 C s
314 9.478873 12 C s 97 -9.235008 4 C s
252 -8.546435 10 C s 426 -8.308948 16 C s
343 7.975480 13 C s 404 -7.775382 15 C pz
285 -7.289011 11 C s 288 -7.094280 11 C pz
Vector 218 Occ=0.000000D+00 E= 7.032194D-01
MO Center= 1.2D+00, 1.3D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 7.487104 15 C px 141 -6.300462 6 C px
317 -5.990525 12 C pz 310 5.681560 12 C s
343 5.545429 13 C s 285 -5.296538 11 C s
104 -5.043723 4 C pz 201 5.039403 8 C pz
431 -4.999729 16 C px 169 4.001417 7 C s
Vector 219 Occ=0.000000D+00 E= 7.156854D-01
MO Center= 9.5D-01, -3.0D-03, -2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.578730 10 C s 426 9.728148 16 C s
314 9.502480 12 C s 256 -7.929446 10 C s
39 7.237079 2 C s 68 -6.738576 3 C s
72 5.883615 3 C s 172 -5.756808 7 C pz
227 -5.565434 9 O s 165 -5.513906 7 C s
Vector 220 Occ=0.000000D+00 E= 7.190414D-01
MO Center= 1.5D+00, 2.5D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.832084 8 C s 402 -11.643189 15 C px
256 11.092591 10 C s 431 10.020169 16 C px
285 7.932283 11 C s 170 -7.758279 7 C px
286 7.337947 11 C px 317 7.339746 12 C pz
344 -7.244585 13 C px 343 -6.485203 13 C s
Vector 221 Occ=0.000000D+00 E= 7.256798D-01
MO Center= 6.2D-02, 1.7D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.501544 8 C s 39 -6.655126 2 C s
104 6.089731 4 C pz 397 -6.048993 15 C s
72 5.460459 3 C s 73 -4.842787 3 C px
141 4.437357 6 C px 227 -4.390519 9 O s
75 4.328843 3 C pz 426 4.293690 16 C s
Vector 222 Occ=0.000000D+00 E= 7.314027D-01
MO Center= 4.1D-01, 2.0D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.636174 12 C s 252 -7.680619 10 C s
198 -7.013964 8 C s 72 6.902767 3 C s
343 6.930819 13 C s 227 5.985924 9 O s
431 5.708753 16 C px 286 -5.474026 11 C px
397 -5.457342 15 C s 624 -5.364126 27 H s
Vector 223 Occ=0.000000D+00 E= 7.376218D-01
MO Center= -1.7D-01, -4.8D-02, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.680723 12 C s 72 10.354307 3 C s
256 -10.178998 10 C s 194 -10.096359 8 C s
426 7.607544 16 C s 141 6.388989 6 C px
75 6.132968 3 C pz 170 5.226958 7 C px
227 4.988730 9 O s 281 -4.711447 11 C s
Vector 224 Occ=0.000000D+00 E= 7.460501D-01
MO Center= 5.0D-01, 7.7D-02, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -8.769452 12 C s 256 8.219310 10 C s
72 -6.439044 3 C s 194 -6.082142 8 C s
426 -5.738709 16 C s 199 -5.509285 8 C px
310 5.475610 12 C s 165 4.728319 7 C s
339 4.667532 13 C s 315 4.461851 12 C px
Vector 225 Occ=0.000000D+00 E= 7.552508D-01
MO Center= 1.1D+00, 2.1D-01, 8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.896774 10 C s 314 -7.196080 12 C s
315 6.738054 12 C px 339 6.404120 13 C s
252 -5.723887 10 C s 313 -5.006807 12 C pz
285 4.968675 11 C s 72 -4.782072 3 C s
282 -4.500120 11 C px 343 -4.141764 13 C s
Vector 226 Occ=0.000000D+00 E= 7.590632D-01
MO Center= -2.8D-01, 1.4D-02, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
624 11.259028 27 H s 252 -9.524574 10 C s
517 -9.200515 19 O s 39 -9.055322 2 C s
397 7.650351 15 C s 97 5.431422 4 C s
104 -4.390209 4 C pz 339 -4.267493 13 C s
427 -4.202504 16 C px 194 3.969550 8 C s
Vector 227 Occ=0.000000D+00 E= 7.652062D-01
MO Center= -1.4D-01, -1.4D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.663491 2 C s 397 -5.344671 15 C s
165 5.303197 7 C s 69 -5.105636 3 C px
75 -5.063835 3 C pz 281 -4.902838 11 C s
402 -4.691533 15 C px 72 -4.398773 3 C s
40 -4.292600 2 C px 140 4.307983 6 C s
Vector 228 Occ=0.000000D+00 E= 7.754727D-01
MO Center= -2.2D-02, 7.5D-03, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -12.932438 7 C s 136 12.067495 6 C s
199 8.131786 8 C px 97 -8.022732 4 C s
68 6.161763 3 C s 281 5.096245 11 C s
227 -4.819057 9 O s 339 4.704716 13 C s
431 -4.464127 16 C px 257 4.133323 10 C px
Vector 229 Occ=0.000000D+00 E= 7.808342D-01
MO Center= 1.9D+00, 1.9D-01, 2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 14.112370 14 C s 252 11.655361 10 C s
397 -9.120334 15 C s 310 8.769581 12 C s
281 -7.917702 11 C s 624 7.703440 27 H s
339 -6.688476 13 C s 517 -6.599790 19 O s
317 5.953310 12 C pz 165 -5.870124 7 C s
Vector 230 Occ=0.000000D+00 E= 7.862624D-01
MO Center= -6.3D-01, -4.5D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.397006 2 C s 170 -8.891166 7 C px
281 7.772165 11 C s 194 -7.541857 8 C s
624 6.890445 27 H s 141 6.775380 6 C px
314 6.458884 12 C s 397 -5.897069 15 C s
199 5.488361 8 C px 431 5.426217 16 C px
Vector 231 Occ=0.000000D+00 E= 7.919750D-01
MO Center= 3.4D-01, 8.9D-02, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.075821 10 C s 281 -8.788472 11 C s
39 -6.541122 2 C s 68 5.398273 3 C s
310 4.915830 12 C s 257 4.442982 10 C px
517 4.320867 19 O s 170 4.025316 7 C px
172 -3.912744 7 C pz 346 3.701470 13 C pz
Vector 232 Occ=0.000000D+00 E= 8.009302D-01
MO Center= -5.8D-01, -3.8D-01, -6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 19.031296 7 C s 194 -14.893049 8 C s
136 -14.511604 6 C s 39 9.256354 2 C s
68 -9.225809 3 C s 426 -6.604699 16 C s
228 -4.851056 9 O px 97 4.402778 4 C s
137 -3.939941 6 C px 227 3.942141 9 O s
Vector 233 Occ=0.000000D+00 E= 8.067453D-01
MO Center= 7.1D-01, 9.3D-02, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -8.110050 15 C s 368 7.632759 14 C s
165 7.427382 7 C s 343 -6.658769 13 C s
68 6.470310 3 C s 317 5.963695 12 C pz
285 5.789604 11 C s 40 5.606814 2 C px
281 -5.460180 11 C s 346 5.253418 13 C pz
Vector 234 Occ=0.000000D+00 E= 8.118140D-01
MO Center= -2.8D-01, -2.8D-02, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.845560 2 C s 194 -6.696079 8 C s
136 -3.829499 6 C s 256 -3.739715 10 C s
314 3.683946 12 C s 343 3.313364 13 C s
285 -3.222869 11 C s 286 -3.084568 11 C px
201 -2.968122 8 C pz 172 2.896315 7 C pz
Vector 235 Occ=0.000000D+00 E= 8.164851D-01
MO Center= 9.3D-02, 2.2D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.479466 4 C s 343 -6.454657 13 C s
252 -6.383029 10 C s 369 6.173138 14 C px
285 5.215541 11 C s 255 4.881539 10 C pz
282 -4.827046 11 C px 317 4.478373 12 C pz
340 4.489061 13 C px 201 -4.317901 8 C pz
Vector 236 Occ=0.000000D+00 E= 8.265956D-01
MO Center= 1.8D-02, -1.4D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -6.325958 9 O s 136 5.750880 6 C s
194 5.364838 8 C s 314 4.688081 12 C s
282 4.597871 11 C px 228 4.445326 9 O px
369 -4.362894 14 C px 72 4.071497 3 C s
255 -4.091092 10 C pz 340 -3.916007 13 C px
Vector 237 Occ=0.000000D+00 E= 8.389176D-01
MO Center= 4.8D-03, -2.8D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.752521 13 C s 426 7.441174 16 C s
199 -7.170995 8 C px 97 -6.943846 4 C s
346 -6.452450 13 C pz 227 -6.349957 9 O s
194 5.863050 8 C s 257 -5.833739 10 C px
404 -5.787989 15 C pz 228 -5.663356 9 O px
Vector 238 Occ=0.000000D+00 E= 8.476876D-01
MO Center= 6.8D-01, -1.5D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.742918 13 C s 252 9.850077 10 C s
199 -9.005949 8 C px 228 -8.231596 9 O px
285 -7.844086 11 C s 257 -7.460951 10 C px
317 -7.324179 12 C pz 286 -7.159051 11 C px
197 6.265339 8 C pz 310 6.199978 12 C s
Vector 239 Occ=0.000000D+00 E= 8.538490D-01
MO Center= 1.1D+00, 3.5D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.521451 4 C s 314 4.487888 12 C s
166 2.943511 7 C px 72 2.915917 3 C s
429 2.672155 16 C pz 68 -2.641062 3 C s
199 2.617044 8 C px 256 -2.400133 10 C s
546 -2.100449 20 O s 93 -1.918345 4 C s
Vector 240 Occ=0.000000D+00 E= 8.576086D-01
MO Center= -3.7D-01, -6.2D-01, -1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.373180 8 C s 199 10.405502 8 C px
256 -9.978076 10 C s 228 9.701148 9 O px
227 -9.539306 9 O s 314 9.147802 12 C s
197 -7.921172 8 C pz 259 7.672459 10 C pz
101 7.618136 4 C s 165 7.652902 7 C s
Vector 241 Occ=0.000000D+00 E= 8.762995D-01
MO Center= -3.1D-01, -1.8D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.737931 13 C s 197 6.461210 8 C pz
228 -6.362188 9 O px 257 -5.190216 10 C px
255 -5.148294 10 C pz 166 -5.050755 7 C px
286 -4.806421 11 C px 137 -4.638926 6 C px
168 4.546662 7 C pz 252 4.328698 10 C s
Vector 242 Occ=0.000000D+00 E= 8.901981D-01
MO Center= -1.5D+00, -2.2D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.436272 8 C s 517 7.848206 19 O s
97 7.233055 4 C s 166 6.895489 7 C px
314 -6.394542 12 C s 137 5.739229 6 C px
139 -5.180935 6 C pz 256 4.911038 10 C s
195 -4.591361 8 C px 426 -4.391087 16 C s
Vector 243 Occ=0.000000D+00 E= 9.019281D-01
MO Center= 2.3D+00, 5.3D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 10.402543 15 C s 314 7.087922 12 C s
369 5.944352 14 C px 342 -5.872754 13 C pz
227 -5.159658 9 O s 281 -4.935742 11 C s
255 -4.803609 10 C pz 170 -4.742329 7 C px
172 -4.699027 7 C pz 141 4.322819 6 C px
Vector 244 Occ=0.000000D+00 E= 9.054539D-01
MO Center= 7.9D-01, 1.5D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 -7.338237 16 C px 199 7.074020 8 C px
255 -7.062740 10 C pz 402 6.694912 15 C px
256 -6.519761 10 C s 166 -6.255517 7 C px
371 6.134907 14 C pz 398 6.124375 15 C px
429 -6.084439 16 C pz 136 -5.916115 6 C s
Vector 245 Occ=0.000000D+00 E= 9.161373D-01
MO Center= -3.0D-01, -2.1D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.710631 4 C s 165 -8.814370 7 C s
40 7.697115 2 C px 197 6.092222 8 C pz
227 5.782702 9 O s 253 5.477077 10 C px
194 -5.158609 8 C s 281 -4.882128 11 C s
39 4.309662 2 C s 71 -3.928617 3 C pz
Vector 246 Occ=0.000000D+00 E= 9.233650D-01
MO Center= -7.4D-01, -2.2D-01, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.356434 12 C s 397 -6.875098 15 C s
227 6.325741 9 O s 256 -6.123686 10 C s
194 -5.213622 8 C s 14 4.606161 1 O s
72 4.278538 3 C s 136 4.255129 6 C s
259 3.896718 10 C pz 339 3.844589 13 C s
Vector 247 Occ=0.000000D+00 E= 9.311162D-01
MO Center= -5.9D-01, -1.6D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.055507 7 C s 97 -5.497913 4 C s
314 4.960512 12 C s 397 -4.809398 15 C s
194 -4.548195 8 C s 255 4.332785 10 C pz
39 4.270546 2 C s 137 -3.989791 6 C px
199 3.816063 8 C px 400 3.645963 15 C pz
Vector 248 Occ=0.000000D+00 E= 9.405757D-01
MO Center= 1.2D-01, 1.4D-01, -3.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.498404 7 C s 194 -10.396973 8 C s
136 -6.574152 6 C s 371 -6.339797 14 C pz
195 5.895362 8 C px 488 5.813364 18 O s
375 -5.534287 14 C pz 398 -5.514502 15 C px
429 5.487691 16 C pz 368 5.449664 14 C s
Vector 249 Occ=0.000000D+00 E= 9.549251D-01
MO Center= -4.6D-01, -1.3D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 13.143817 10 C s 314 -11.336825 12 C s
136 -8.236442 6 C s 398 8.222126 15 C px
429 -8.034024 16 C pz 227 -7.795000 9 O s
170 -7.140571 7 C px 368 -6.814861 14 C s
199 -6.759452 8 C px 286 6.793080 11 C px
Vector 250 Occ=0.000000D+00 E= 9.694564D-01
MO Center= 1.2D+00, 1.6D-01, -8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.972809 13 C s 199 10.225643 8 C px
346 7.652989 13 C pz 252 6.953560 10 C s
285 6.800206 11 C s 255 6.538837 10 C pz
317 6.494223 12 C pz 314 6.405915 12 C s
141 6.106958 6 C px 72 5.558430 3 C s
Vector 251 Occ=0.000000D+00 E= 9.767611D-01
MO Center= 3.7D-02, 6.3D-03, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -12.225320 15 C s 194 11.417652 8 C s
429 -11.052683 16 C pz 170 -8.230907 7 C px
459 7.259424 17 O s 165 -7.169146 7 C s
426 7.174379 16 C s 252 6.613412 10 C s
256 6.420902 10 C s 431 6.223010 16 C px
Vector 252 Occ=0.000000D+00 E= 9.801357D-01
MO Center= -6.2D-01, 1.6D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.428648 12 C s 256 -6.871363 10 C s
172 -6.353655 7 C pz 141 6.007417 6 C px
368 -5.345883 14 C s 72 5.276432 3 C s
281 5.078359 11 C s 310 -4.859996 12 C s
97 4.585594 4 C s 137 4.240188 6 C px
Vector 253 Occ=0.000000D+00 E= 9.876816D-01
MO Center= -7.3D-01, -2.3D-01, -9.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.613022 6 C s 168 -7.649853 7 C pz
39 -6.673190 2 C s 166 5.554260 7 C px
40 -4.938817 2 C px 281 -4.902698 11 C s
197 -4.609898 8 C pz 398 -4.365702 15 C px
170 -3.906693 7 C px 517 -3.925444 19 O s
Vector 254 Occ=0.000000D+00 E= 1.002657D+00
MO Center= -1.3D+00, -2.6D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.470541 15 C s 97 10.904658 4 C s
68 -10.346932 3 C s 252 -6.127097 10 C s
255 -5.569353 10 C pz 39 5.128212 2 C s
42 5.048713 2 C pz 136 -4.792576 6 C s
517 4.178139 19 O s 314 4.030824 12 C s
Vector 255 Occ=0.000000D+00 E= 1.010382D+00
MO Center= 1.1D+00, 1.3D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.082158 8 C s 197 -6.382198 8 C pz
400 -6.412230 15 C pz 39 -6.338196 2 C s
339 6.090974 13 C s 252 -5.923590 10 C s
40 -5.639527 2 C px 97 -5.616641 4 C s
371 5.596252 14 C pz 488 -4.921320 18 O s
Vector 256 Occ=0.000000D+00 E= 1.020137D+00
MO Center= 1.4D+00, 4.6D-02, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 12.696308 15 C s 165 7.731051 7 C s
39 -7.362544 2 C s 197 -7.351118 8 C pz
488 -5.574813 18 O s 252 -5.300715 10 C s
40 -4.557287 2 C px 168 -4.014566 7 C pz
400 -3.861569 15 C pz 255 -3.680339 10 C pz
Vector 257 Occ=0.000000D+00 E= 1.025236D+00
MO Center= 1.6D+00, 3.3D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 13.495502 13 C s 368 -12.150247 14 C s
310 -10.426479 12 C s 281 9.690757 11 C s
40 -7.289405 2 C px 197 -6.224119 8 C pz
340 -5.960575 13 C px 311 5.683159 12 C px
371 5.308757 14 C pz 398 5.239305 15 C px
Vector 258 Occ=0.000000D+00 E= 1.029050D+00
MO Center= 7.9D-01, -5.8D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.012871 4 C s 168 -5.922693 7 C pz
197 -5.551172 8 C pz 368 -5.360429 14 C s
397 5.183281 15 C s 314 5.099644 12 C s
40 -4.632019 2 C px 137 4.395698 6 C px
68 -3.576992 3 C s 400 3.404551 15 C pz
Vector 259 Occ=0.000000D+00 E= 1.033293D+00
MO Center= 2.9D-01, 2.0D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.672817 4 C s 194 -10.840151 8 C s
168 -8.458481 7 C pz 68 -7.037561 3 C s
137 6.910545 6 C px 39 5.439696 2 C s
165 5.179140 7 C s 139 5.127916 6 C pz
339 -4.687030 13 C s 400 4.623289 15 C pz
Vector 260 Occ=0.000000D+00 E= 1.044848D+00
MO Center= 4.9D-01, 1.8D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.231502 12 C s 397 6.254529 15 C s
256 -5.189771 10 C s 172 -5.001221 7 C pz
433 4.582239 16 C pz 259 4.228946 10 C pz
139 4.195630 6 C pz 46 -4.127799 2 C pz
14 -4.098323 1 O s 170 -4.032354 7 C px
Vector 261 Occ=0.000000D+00 E= 1.053928D+00
MO Center= 3.1D-02, 1.9D-02, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.782974 4 C s 368 -10.346859 14 C s
68 -7.528128 3 C s 194 -7.352246 8 C s
168 -6.214225 7 C pz 39 6.040668 2 C s
314 -5.938553 12 C s 256 5.746751 10 C s
281 5.188329 11 C s 339 5.143088 13 C s
Vector 262 Occ=0.000000D+00 E= 1.058724D+00
MO Center= 6.9D-01, 2.2D-01, 8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.883709 7 C s 427 9.673166 16 C px
97 9.050908 4 C s 398 7.545928 15 C px
314 6.877365 12 C s 252 -6.031805 10 C s
136 -5.955892 6 C s 281 5.852832 11 C s
488 -5.628534 18 O s 72 5.561853 3 C s
Vector 263 Occ=0.000000D+00 E= 1.067819D+00
MO Center= -8.0D-01, -9.1D-01, -1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.698453 8 C s 426 10.642117 16 C s
39 -9.548552 2 C s 166 -7.884517 7 C px
368 -7.708418 14 C s 398 7.450756 15 C px
136 -7.002299 6 C s 429 -6.104965 16 C pz
252 5.817558 10 C s 400 5.467068 15 C pz
Vector 264 Occ=0.000000D+00 E= 1.073010D+00
MO Center= -1.1D+00, 6.7D-04, 3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.387179 3 C s 314 -5.237030 12 C s
256 4.481878 10 C s 546 4.330427 20 O s
400 -4.252400 15 C pz 199 -3.806369 8 C px
101 -3.770100 4 C s 97 -3.540208 4 C s
39 -3.479894 2 C s 252 -3.348276 10 C s
Vector 265 Occ=0.000000D+00 E= 1.086058D+00
MO Center= -7.5D-01, 5.6D-02, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.047427 4 C s 194 -15.898789 8 C s
39 12.353016 2 C s 68 -11.177212 3 C s
165 11.200563 7 C s 252 -8.859264 10 C s
400 -6.805723 15 C pz 168 -6.770113 7 C pz
42 6.551243 2 C pz 98 6.027752 4 C px
Vector 266 Occ=0.000000D+00 E= 1.092994D+00
MO Center= -3.7D-01, 2.3D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.448179 6 C s 194 8.103159 8 C s
397 -7.913077 15 C s 165 -7.087620 7 C s
368 6.999666 14 C s 400 -6.868189 15 C pz
39 -6.140280 2 C s 369 -6.047305 14 C px
97 -5.945828 4 C s 166 4.995126 7 C px
Vector 267 Occ=0.000000D+00 E= 1.105259D+00
MO Center= -2.8D-01, 2.5D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.254511 10 C s 281 -9.079300 11 C s
310 7.870314 12 C s 339 -7.784146 13 C s
400 7.280139 15 C pz 165 -6.675338 7 C s
97 -5.816354 4 C s 141 5.530518 6 C px
368 5.551323 14 C s 68 5.110867 3 C s
Vector 268 Occ=0.000000D+00 E= 1.105885D+00
MO Center= -1.3D+00, -3.0D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -9.073217 16 C s 194 8.503987 8 C s
136 6.857609 6 C s 97 -5.973629 4 C s
398 -5.671271 15 C px 368 5.374677 14 C s
166 4.849799 7 C px 40 -4.011702 2 C px
397 3.955121 15 C s 542 -3.630883 20 O s
Vector 269 Occ=0.000000D+00 E= 1.111775D+00
MO Center= 7.1D-01, 1.2D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -11.614646 16 C s 397 10.856775 15 C s
339 -9.155766 13 C s 281 -7.857078 11 C s
136 7.244409 6 C s 166 6.500779 7 C px
256 -6.223785 10 C s 314 5.976353 12 C s
199 5.773141 8 C px 165 4.808774 7 C s
Vector 270 Occ=0.000000D+00 E= 1.118319D+00
MO Center= -1.1D+00, -2.8D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 10.870931 14 C s 194 9.213639 8 C s
281 -7.339427 11 C s 339 -6.934190 13 C s
141 6.660333 6 C px 314 6.598067 12 C s
397 -6.413560 15 C s 252 4.903110 10 C s
546 4.763134 20 O s 143 4.399045 6 C pz
Vector 271 Occ=0.000000D+00 E= 1.120393D+00
MO Center= -3.4D-01, 2.1D-01, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 18.358229 15 C s 368 -14.443821 14 C s
427 -13.486442 16 C px 165 -11.385898 7 C s
400 10.264746 15 C pz 168 -8.215932 7 C pz
136 6.791843 6 C s 339 6.647398 13 C s
194 -6.345666 8 C s 97 -5.552033 4 C s
Vector 272 Occ=0.000000D+00 E= 1.124344D+00
MO Center= -1.8D+00, -2.3D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -8.120116 11 C s 339 -7.869634 13 C s
194 7.687875 8 C s 310 6.741674 12 C s
199 6.467581 8 C px 252 6.067205 10 C s
368 5.908482 14 C s 343 -5.046111 13 C s
97 -4.269453 4 C s 143 -4.179823 6 C pz
Vector 273 Occ=0.000000D+00 E= 1.127967D+00
MO Center= 2.0D+00, 6.8D-01, 1.9D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.151957 2 C s 166 -3.428584 7 C px
136 -3.397619 6 C s 339 3.372304 13 C s
194 -3.083088 8 C s 310 -2.855472 12 C s
374 -2.609235 14 C py 97 2.233394 4 C s
195 2.239743 8 C px 171 -2.074854 7 C py
Vector 274 Occ=0.000000D+00 E= 1.134171D+00
MO Center= -1.8D-01, 1.9D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 11.282348 10 C s 165 9.321418 7 C s
136 -8.978296 6 C s 310 8.838897 12 C s
339 -8.709512 13 C s 281 -8.561044 11 C s
400 7.338643 15 C pz 369 6.596639 14 C px
68 -6.272601 3 C s 137 -5.718777 6 C px
Vector 275 Occ=0.000000D+00 E= 1.136572D+00
MO Center= -6.8D-02, -4.1D-01, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -12.669039 8 C s 165 12.076159 7 C s
39 7.792517 2 C s 68 -7.828555 3 C s
368 7.669278 14 C s 314 6.478101 12 C s
310 6.150355 12 C s 168 -5.722224 7 C pz
339 -5.640953 13 C s 97 5.360745 4 C s
Vector 276 Occ=0.000000D+00 E= 1.139139D+00
MO Center= 4.6D-01, 2.7D-01, 6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 21.549112 14 C s 397 -20.667246 15 C s
252 17.262954 10 C s 339 -16.925493 13 C s
310 16.179728 12 C s 281 -15.735971 11 C s
194 9.422927 8 C s 398 -9.441155 15 C px
165 -8.131443 7 C s 284 -7.544894 11 C pz
Vector 277 Occ=0.000000D+00 E= 1.150492D+00
MO Center= -3.6D-01, 7.8D-02, 5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.199029 11 C s 97 -9.553786 4 C s
252 -9.498492 10 C s 339 7.464319 13 C s
310 -6.676872 12 C s 368 6.482624 14 C s
314 -5.768238 12 C s 398 -5.640944 15 C px
39 -5.347918 2 C s 426 -5.352292 16 C s
Vector 278 Occ=0.000000D+00 E= 1.153965D+00
MO Center= 8.8D-01, -3.8D-03, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 10.385129 14 C s 310 9.864534 12 C s
339 -8.056427 13 C s 426 7.783187 16 C s
397 -7.461863 15 C s 252 7.308467 10 C s
166 -5.908796 7 C px 165 5.586045 7 C s
136 -5.537526 6 C s 404 -4.697248 15 C pz
Vector 279 Occ=0.000000D+00 E= 1.159093D+00
MO Center= -1.2D+00, -4.4D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.254083 14 C s 136 -5.357579 6 C s
256 5.373464 10 C s 165 5.052319 7 C s
199 -4.988026 8 C px 194 -4.880166 8 C s
310 4.657212 12 C s 314 -4.595732 12 C s
281 -4.216308 11 C s 397 -3.881519 15 C s
Vector 280 Occ=0.000000D+00 E= 1.171486D+00
MO Center= 7.4D-01, 7.6D-02, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.586430 10 C s 281 -17.805140 11 C s
368 8.998654 14 C s 400 8.655768 15 C pz
253 8.594070 10 C px 310 7.903899 12 C s
97 -7.853788 4 C s 284 -7.857823 11 C pz
398 -7.189381 15 C px 427 -6.552174 16 C px
Vector 281 Occ=0.000000D+00 E= 1.172812D+00
MO Center= -8.2D-01, 3.1D-02, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.445260 4 C s 68 -11.239349 3 C s
136 -9.724575 6 C s 194 -9.232560 8 C s
397 8.984090 15 C s 281 8.489719 11 C s
339 7.796727 13 C s 427 -7.415916 16 C px
199 -6.198491 8 C px 426 -6.023715 16 C s
Vector 282 Occ=0.000000D+00 E= 1.177182D+00
MO Center= -1.4D+00, 2.5D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 10.469537 16 C s 97 -9.165358 4 C s
165 -9.053239 7 C s 310 5.828042 12 C s
136 5.194387 6 C s 398 4.794647 15 C px
141 -4.506802 6 C px 429 -4.135069 16 C pz
104 -4.037638 4 C pz 39 -3.479654 2 C s
Vector 283 Occ=0.000000D+00 E= 1.185835D+00
MO Center= -1.0D+00, -1.1D-01, 8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 21.643179 16 C s 165 -16.380438 7 C s
136 -12.541840 6 C s 166 -10.108017 7 C px
398 8.952256 15 C px 97 7.866206 4 C s
429 -7.855008 16 C pz 141 7.292404 6 C px
39 6.892834 2 C s 197 6.385217 8 C pz
Vector 284 Occ=0.000000D+00 E= 1.192301D+00
MO Center= -1.4D+00, -2.8D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 13.747718 16 C s 68 -7.969068 3 C s
398 6.896620 15 C px 69 -6.138808 3 C px
40 -5.718707 2 C px 137 5.076642 6 C px
168 -4.460065 7 C pz 72 -4.416183 3 C s
136 4.333126 6 C s 314 -4.224076 12 C s
Vector 285 Occ=0.000000D+00 E= 1.197773D+00
MO Center= 4.9D-01, 2.8D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 26.959935 15 C s 310 -20.193649 12 C s
252 -16.688707 10 C s 339 14.285961 13 C s
165 12.896901 7 C s 281 11.222995 11 C s
314 -9.678819 12 C s 255 -7.573484 10 C pz
284 7.510371 11 C pz 256 7.414460 10 C s
Vector 286 Occ=0.000000D+00 E= 1.199964D+00
MO Center= -1.6D+00, -1.6D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.436289 10 C s 397 -13.450018 15 C s
39 -12.887419 2 C s 339 -9.393271 13 C s
197 -7.747993 8 C pz 310 7.148252 12 C s
136 6.471483 6 C s 400 6.284007 15 C pz
281 -5.716598 11 C s 368 5.649942 14 C s
Vector 287 Occ=0.000000D+00 E= 1.207075D+00
MO Center= -1.9D-01, -2.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.634315 4 C s 136 -9.642745 6 C s
165 9.007560 7 C s 68 -8.122940 3 C s
194 7.149315 8 C s 368 6.901788 14 C s
339 -6.849976 13 C s 281 -6.009580 11 C s
256 4.698213 10 C s 314 -4.675523 12 C s
Vector 288 Occ=0.000000D+00 E= 1.210753D+00
MO Center= -7.1D-01, -2.6D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -12.681981 14 C s 281 11.943854 11 C s
68 -10.780987 3 C s 39 8.224692 2 C s
426 -7.760814 16 C s 194 -7.473850 8 C s
165 7.263498 7 C s 97 7.099595 4 C s
400 6.608352 15 C pz 136 -6.564457 6 C s
Vector 289 Occ=0.000000D+00 E= 1.215553D+00
MO Center= 8.2D-01, -3.8D-03, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 12.345870 12 C s 426 -12.362600 16 C s
339 -10.814341 13 C s 194 8.998294 8 C s
136 -7.956997 6 C s 168 6.602502 7 C pz
165 6.041262 7 C s 252 5.542945 10 C s
137 -5.141288 6 C px 368 -5.029053 14 C s
Vector 290 Occ=0.000000D+00 E= 1.223951D+00
MO Center= 1.3D+00, 3.3D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -14.186384 13 C s 252 12.929750 10 C s
400 11.246528 15 C pz 97 -10.473814 4 C s
369 9.084820 14 C px 194 -8.766948 8 C s
368 -7.619405 14 C s 68 6.668014 3 C s
255 6.252207 10 C pz 375 -5.823123 14 C pz
Vector 291 Occ=0.000000D+00 E= 1.243590D+00
MO Center= 3.4D-01, -3.1D-04, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 14.695039 12 C s 426 14.714084 16 C s
136 10.363928 6 C s 397 -6.402916 15 C s
194 -6.016189 8 C s 165 -5.455908 7 C s
339 -5.225046 13 C s 68 -4.514299 3 C s
168 -4.181936 7 C pz 342 4.193382 13 C pz
Vector 292 Occ=0.000000D+00 E= 1.246662D+00
MO Center= 6.8D-01, 8.6D-02, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.969984 3 C s 252 -5.965266 10 C s
194 5.365622 8 C s 168 5.160115 7 C pz
10 -5.082958 1 O s 42 -5.049402 2 C pz
397 4.962051 15 C s 426 -4.902044 16 C s
368 -4.346553 14 C s 197 4.205628 8 C pz
Vector 293 Occ=0.000000D+00 E= 1.249485D+00
MO Center= -3.2D-01, -1.2D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.349447 10 C s 136 9.039188 6 C s
194 -8.782618 8 C s 165 -8.300309 7 C s
97 7.425524 4 C s 168 -7.335580 7 C pz
369 7.181256 14 C px 310 -7.063418 12 C s
137 6.528854 6 C px 426 6.178827 16 C s
Vector 294 Occ=0.000000D+00 E= 1.254131D+00
MO Center= 5.1D-01, -5.5D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.949972 3 C s 39 8.869614 2 C s
252 -8.769823 10 C s 339 8.722152 13 C s
310 -6.747939 12 C s 97 -6.588788 4 C s
199 6.077790 8 C px 368 -5.530542 14 C s
281 5.291944 11 C s 136 -4.726923 6 C s
Vector 295 Occ=0.000000D+00 E= 1.254348D+00
MO Center= 6.0D-01, -2.7D-02, -7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 14.430060 16 C s 166 -12.095404 7 C px
39 10.532386 2 C s 195 9.768529 8 C px
136 -8.591036 6 C s 314 7.700182 12 C s
141 7.195346 6 C px 72 7.104385 3 C s
68 -6.857619 3 C s 199 6.042320 8 C px
Vector 296 Occ=0.000000D+00 E= 1.265528D+00
MO Center= 6.6D-01, 5.5D-02, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.635841 2 C s 314 8.545063 12 C s
195 8.124464 8 C px 310 -6.603780 12 C s
42 6.437440 2 C pz 97 6.305612 4 C s
40 6.257736 2 C px 253 6.039618 10 C px
281 -5.453250 11 C s 282 5.340434 11 C px
Vector 297 Occ=0.000000D+00 E= 1.270647D+00
MO Center= -1.9D-01, -1.5D-01, -9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.120457 8 C s 397 -8.451824 15 C s
136 -7.663219 6 C s 252 7.684200 10 C s
168 6.741753 7 C pz 166 -6.314461 7 C px
165 -5.755254 7 C s 371 -5.608931 14 C pz
281 5.381694 11 C s 39 -5.095356 2 C s
Vector 298 Occ=0.000000D+00 E= 1.280294D+00
MO Center= 5.9D-01, -2.6D-02, 7.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.504781 12 C s 194 10.926586 8 C s
310 -10.852144 12 C s 72 9.828329 3 C s
252 -9.013718 10 C s 141 8.754336 6 C px
256 -8.457541 10 C s 339 8.444979 13 C s
39 -8.021834 2 C s 165 7.265897 7 C s
Vector 299 Occ=0.000000D+00 E= 1.283260D+00
MO Center= 1.2D+00, 1.5D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 21.064674 11 C s 165 12.335576 7 C s
252 -9.061025 10 C s 397 8.471741 15 C s
400 -7.556339 15 C pz 310 -6.957280 12 C s
284 6.682166 11 C pz 343 6.614557 13 C s
136 -6.489142 6 C s 257 -5.942601 10 C px
Vector 300 Occ=0.000000D+00 E= 1.291888D+00
MO Center= 6.1D-01, 7.1D-02, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.229824 8 C s 281 14.817271 11 C s
195 -10.097259 8 C px 310 -9.812095 12 C s
39 -9.482715 2 C s 42 -8.830155 2 C pz
97 -8.675347 4 C s 253 -8.277016 10 C px
398 7.933186 15 C px 165 -7.653052 7 C s
Vector 301 Occ=0.000000D+00 E= 1.301650D+00
MO Center= 9.2D-01, 1.6D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.039263 11 C s 39 -6.803523 2 C s
252 -6.275641 10 C s 310 -4.868271 12 C s
400 -4.649101 15 C pz 195 -4.495620 8 C px
166 3.387241 7 C px 253 -3.374519 10 C px
255 -3.310622 10 C pz 284 3.272652 11 C pz
Vector 302 Occ=0.000000D+00 E= 1.312667D+00
MO Center= 9.5D-02, -1.1D-03, -5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 14.921409 16 C s 136 -11.046662 6 C s
165 -7.460692 7 C s 194 7.033161 8 C s
339 -6.963921 13 C s 397 6.846963 15 C s
256 6.247809 10 C s 314 -6.051102 12 C s
310 5.903076 12 C s 170 -5.726616 7 C px
Vector 303 Occ=0.000000D+00 E= 1.316815D+00
MO Center= 1.8D-01, 9.9D-02, 6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.837453 2 C s 165 -7.714516 7 C s
427 -6.732730 16 C px 368 6.013893 14 C s
166 -5.305261 7 C px 426 4.882763 16 C s
136 4.774815 6 C s 168 -4.640129 7 C pz
402 4.153580 15 C px 195 4.064958 8 C px
Vector 304 Occ=0.000000D+00 E= 1.325064D+00
MO Center= 3.9D-01, 9.6D-02, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -11.160989 14 C s 339 11.101001 13 C s
281 10.610335 11 C s 310 -10.466867 12 C s
252 -9.866408 10 C s 397 9.496060 15 C s
371 7.319664 14 C pz 455 -7.218390 17 O s
340 -6.149371 13 C px 194 -6.052640 8 C s
Vector 305 Occ=0.000000D+00 E= 1.328487D+00
MO Center= 8.8D-01, 1.5D-02, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 15.737673 14 C s 252 -10.917821 10 C s
253 10.699097 10 C px 281 -10.679549 11 C s
426 -9.641231 16 C s 314 8.662357 12 C s
398 -8.245348 15 C px 397 -6.929135 15 C s
256 -6.840707 10 C s 286 -6.866872 11 C px
Vector 306 Occ=0.000000D+00 E= 1.331658D+00
MO Center= -6.2D-02, 1.4D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.012747 10 C s 194 12.333575 8 C s
256 8.053580 10 C s 281 -7.266977 11 C s
426 -6.811686 16 C s 400 6.739554 15 C pz
310 6.464886 12 C s 136 -6.154008 6 C s
397 -6.144833 15 C s 431 6.132773 16 C px
Vector 307 Occ=0.000000D+00 E= 1.339312D+00
MO Center= 5.2D-01, -1.2D-02, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 12.453998 14 C s 397 -11.938257 15 C s
310 7.716887 12 C s 282 -7.195412 11 C px
426 6.927326 16 C s 339 -5.651372 13 C s
68 5.512059 3 C s 343 -5.159388 13 C s
285 5.081913 11 C s 311 -4.806244 12 C px
Vector 308 Occ=0.000000D+00 E= 1.347194D+00
MO Center= 1.6D+00, 4.1D-01, 6.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 17.790500 8 C s 368 10.812253 14 C s
97 -8.803716 4 C s 39 -7.880308 2 C s
397 -6.676578 15 C s 168 6.396037 7 C pz
371 -5.978714 14 C pz 339 -5.616816 13 C s
166 -5.236748 7 C px 136 -4.891279 6 C s
Vector 309 Occ=0.000000D+00 E= 1.352669D+00
MO Center= -9.7D-01, -4.7D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.186226 10 C s 281 -14.115223 11 C s
310 11.580128 12 C s 166 -9.466048 7 C px
339 -8.272026 13 C s 397 -7.561030 15 C s
139 6.970926 6 C pz 284 -6.226995 11 C pz
71 5.605114 3 C pz 429 -5.484874 16 C pz
Vector 310 Occ=0.000000D+00 E= 1.364978D+00
MO Center= -8.6D-02, -1.8D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -11.282485 8 C s 165 10.676284 7 C s
168 -6.329892 7 C pz 310 5.688821 12 C s
281 -5.156686 11 C s 314 4.908167 12 C s
197 -4.228839 8 C pz 398 -4.217359 15 C px
429 3.874277 16 C pz 97 3.266151 4 C s
Vector 311 Occ=0.000000D+00 E= 1.372906D+00
MO Center= 1.4D+00, 1.4D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 21.281824 12 C s 281 -18.263004 11 C s
339 -17.786817 13 C s 398 -11.398152 15 C px
397 -11.307657 15 C s 368 10.241156 14 C s
371 -9.568515 14 C pz 342 9.318188 13 C pz
253 8.439979 10 C px 313 8.142860 12 C pz
Vector 312 Occ=0.000000D+00 E= 1.379390D+00
MO Center= 6.3D-01, -4.1D-02, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.382191 7 C s 368 -10.255270 14 C s
339 8.925932 13 C s 194 -8.750294 8 C s
252 -7.416408 10 C s 426 5.161318 16 C s
136 -5.028449 6 C s 484 -4.982925 18 O s
371 4.647249 14 C pz 281 4.408412 11 C s
Vector 313 Occ=0.000000D+00 E= 1.388943D+00
MO Center= 7.6D-01, 5.0D-02, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 12.909490 12 C s 281 -7.315069 11 C s
339 -7.109728 13 C s 68 -5.440536 3 C s
342 4.807545 13 C pz 313 4.596602 12 C pz
426 -4.365091 16 C s 227 4.113586 9 O s
368 -3.920524 14 C s 194 3.685679 8 C s
Vector 314 Occ=0.000000D+00 E= 1.392349D+00
MO Center= -1.0D+00, -1.3D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 15.613333 14 C s 397 -12.197895 15 C s
314 11.068879 12 C s 194 -10.696016 8 C s
165 9.313609 7 C s 513 -8.041337 19 O s
339 -7.889795 13 C s 398 -7.854628 15 C px
256 -7.734377 10 C s 371 -7.035479 14 C pz
Vector 315 Occ=0.000000D+00 E= 1.394326D+00
MO Center= 3.9D-01, 1.6D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 11.696581 16 C s 397 -9.855019 15 C s
368 -8.196531 14 C s 339 7.600225 13 C s
281 5.052595 11 C s 398 4.601384 15 C px
168 -4.375179 7 C pz 311 4.245844 12 C px
400 -4.200787 15 C pz 256 -3.919448 10 C s
Vector 316 Occ=0.000000D+00 E= 1.416180D+00
MO Center= 6.6D-02, 3.7D-02, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.506725 6 C s 397 8.899304 15 C s
252 -8.754069 10 C s 255 7.893729 10 C pz
343 -7.235226 13 C s 317 7.179210 12 C pz
223 7.016043 9 O s 282 -6.916694 11 C px
286 6.813305 11 C px 285 6.491987 11 C s
Vector 317 Occ=0.000000D+00 E= 1.418325D+00
MO Center= -4.1D-01, -2.5D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.651222 8 C s 68 11.326488 3 C s
39 -11.038149 2 C s 252 9.687336 10 C s
136 8.530522 6 C s 97 -8.115256 4 C s
426 -7.722209 16 C s 168 6.726725 7 C pz
42 -6.473795 2 C pz 339 -6.465196 13 C s
Vector 318 Occ=0.000000D+00 E= 1.423154D+00
MO Center= -1.0D+00, -2.6D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 13.602800 7 C s 97 -12.029463 4 C s
252 11.159792 10 C s 136 -8.515955 6 C s
368 8.365929 14 C s 281 -8.238883 11 C s
398 -8.190241 15 C px 397 -7.329001 15 C s
426 -6.914900 16 C s 339 -6.358919 13 C s
Vector 319 Occ=0.000000D+00 E= 1.431521D+00
MO Center= 4.3D-01, 1.4D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.800721 8 C s 397 -12.662711 15 C s
369 -8.202073 14 C px 426 6.274450 16 C s
339 6.077139 13 C s 97 -6.042287 4 C s
281 5.835992 11 C s 517 -5.590189 19 O s
197 -4.811377 8 C pz 624 4.696030 27 H s
Vector 320 Occ=0.000000D+00 E= 1.437286D+00
MO Center= -8.6D-02, -8.8D-02, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.552636 10 C s 397 -15.132414 15 C s
165 14.905399 7 C s 136 -12.479389 6 C s
97 11.410501 4 C s 398 -8.643692 15 C px
194 -8.420821 8 C s 166 -7.676386 7 C px
139 7.464641 6 C pz 368 6.814046 14 C s
Vector 321 Occ=0.000000D+00 E= 1.452385D+00
MO Center= -9.9D-01, -1.2D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.495833 10 C s 339 8.327635 13 C s
194 -8.109951 8 C s 165 7.664375 7 C s
368 -6.570894 14 C s 310 -5.964367 12 C s
39 5.773873 2 C s 256 5.489757 10 C s
199 -4.960988 8 C px 314 -4.730822 12 C s
Vector 322 Occ=0.000000D+00 E= 1.462437D+00
MO Center= 1.4D-01, 2.8D-02, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 17.101089 14 C s 252 14.561593 10 C s
426 -14.313231 16 C s 165 12.899145 7 C s
310 12.461256 12 C s 281 -12.246759 11 C s
398 -12.213172 15 C px 339 -11.419948 13 C s
253 10.464724 10 C px 136 -8.740600 6 C s
Vector 323 Occ=0.000000D+00 E= 1.464030D+00
MO Center= -5.5D-01, -4.5D-01, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.625567 8 C s 397 16.219101 15 C s
368 -12.662371 14 C s 227 -8.745840 9 O s
199 7.466641 8 C px 343 -7.195640 13 C s
97 6.984737 4 C s 255 -6.881258 10 C pz
431 -6.234073 16 C px 39 -5.817802 2 C s
Vector 324 Occ=0.000000D+00 E= 1.471099D+00
MO Center= 6.1D-01, 1.4D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.044029 2 C s 194 -10.490638 8 C s
368 9.225679 14 C s 68 -7.337983 3 C s
168 6.746692 7 C pz 310 5.859944 12 C s
197 5.579286 8 C pz 346 5.424352 13 C pz
281 -5.243902 11 C s 314 4.984652 12 C s
Vector 325 Occ=0.000000D+00 E= 1.477644D+00
MO Center= 9.3D-01, 2.5D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -17.968932 14 C s 339 16.542227 13 C s
39 11.268517 2 C s 369 -7.895037 14 C px
340 -6.721760 13 C px 400 -6.320512 15 C pz
371 5.761085 14 C pz 165 -5.580870 7 C s
223 5.451873 9 O s 281 -4.825748 11 C s
Vector 326 Occ=0.000000D+00 E= 1.485145D+00
MO Center= -8.0D-01, -6.1D-02, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 14.821740 14 C s 39 14.670278 2 C s
165 12.290856 7 C s 339 -11.485417 13 C s
398 -9.570886 15 C px 68 -8.718848 3 C s
136 -8.366955 6 C s 426 -7.795431 16 C s
429 7.418504 16 C pz 194 -6.971719 8 C s
Vector 327 Occ=0.000000D+00 E= 1.490482D+00
MO Center= -9.1D-01, -3.1D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.562030 4 C s 397 -10.396566 15 C s
252 9.038381 10 C s 166 -8.135853 7 C px
136 -7.823586 6 C s 281 -7.736115 11 C s
426 7.570267 16 C s 195 6.773249 8 C px
310 6.236278 12 C s 314 6.226353 12 C s
Vector 328 Occ=0.000000D+00 E= 1.497897D+00
MO Center= 5.3D-01, 7.9D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.797632 2 C s 136 10.619676 6 C s
165 -8.231515 7 C s 255 -6.922031 10 C pz
339 -6.447347 13 C s 400 -5.876803 15 C pz
139 -5.413458 6 C pz 223 -5.082615 9 O s
368 5.067066 14 C s 69 -4.455454 3 C px
Vector 329 Occ=0.000000D+00 E= 1.505798D+00
MO Center= 1.6D+00, 2.7D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 18.725725 15 C s 368 -15.393228 14 C s
39 -14.750279 2 C s 426 -12.396111 16 C s
252 -11.518524 10 C s 194 10.388731 8 C s
68 9.889582 3 C s 339 8.142586 13 C s
165 6.529549 7 C s 281 6.203701 11 C s
Vector 330 Occ=0.000000D+00 E= 1.508124D+00
MO Center= -2.6D-01, -2.6D-02, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 13.633162 7 C s 252 11.877162 10 C s
68 -9.724699 3 C s 400 9.734600 15 C pz
97 9.426746 4 C s 194 -8.575778 8 C s
255 8.539449 10 C pz 197 -8.155391 8 C pz
168 -6.874946 7 C pz 281 -6.146344 11 C s
Vector 331 Occ=0.000000D+00 E= 1.514705D+00
MO Center= 8.0D-01, 2.2D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -10.522761 15 C px 39 10.151315 2 C s
400 10.064226 15 C pz 371 -9.267683 14 C pz
68 -8.822052 3 C s 136 7.627407 6 C s
339 -6.901498 13 C s 484 6.833182 18 O s
195 6.378866 8 C px 427 -6.331986 16 C px
Vector 332 Occ=0.000000D+00 E= 1.528304D+00
MO Center= -5.8D-01, -9.7D-02, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 9.767271 15 C px 68 8.566973 3 C s
223 -7.903490 9 O s 426 7.500508 16 C s
227 -7.341126 9 O s 165 7.279726 7 C s
39 -7.224604 2 C s 194 7.198497 8 C s
368 -6.852687 14 C s 136 -6.535323 6 C s
Vector 333 Occ=0.000000D+00 E= 1.542064D+00
MO Center= -1.1D-01, -3.3D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 15.463796 16 C s 194 14.546220 8 C s
165 -12.254712 7 C s 227 -9.745037 9 O s
252 8.543771 10 C s 310 8.195287 12 C s
255 -7.508265 10 C pz 339 -7.327988 13 C s
281 -7.197690 11 C s 39 -7.116827 2 C s
Vector 334 Occ=0.000000D+00 E= 1.552376D+00
MO Center= 2.5D+00, 4.6D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 21.041210 12 C s 397 -17.159001 15 C s
256 -14.438716 10 C s 72 13.706368 3 C s
199 11.983881 8 C px 252 11.713636 10 C s
136 10.321072 6 C s 368 9.938414 14 C s
141 9.798420 6 C px 372 -9.588302 14 C s
Vector 335 Occ=0.000000D+00 E= 1.559931D+00
MO Center= -2.0D-01, -3.5D-01, -4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 16.453140 16 C s 310 -9.957105 12 C s
68 -9.031007 3 C s 314 8.875877 12 C s
166 -8.767586 7 C px 398 8.717476 15 C px
429 -8.445831 16 C pz 256 -8.068787 10 C s
281 7.842091 11 C s 368 -7.649212 14 C s
Vector 336 Occ=0.000000D+00 E= 1.565887D+00
MO Center= 7.5D-01, 1.5D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 -16.108876 15 C pz 194 15.494472 8 C s
339 12.393411 13 C s 397 12.218939 15 C s
398 -12.082382 15 C px 252 -11.639868 10 C s
165 -11.344888 7 C s 369 -11.373174 14 C px
255 -10.816433 10 C pz 253 10.254812 10 C px
Vector 337 Occ=0.000000D+00 E= 1.577592D+00
MO Center= 1.2D-02, -1.8D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 29.241968 8 C s 252 20.910463 10 C s
39 -18.543520 2 C s 397 -18.033883 15 C s
165 -15.184808 7 C s 68 14.230364 3 C s
426 10.067506 16 C s 281 -9.495729 11 C s
310 8.517577 12 C s 368 7.833114 14 C s
Vector 338 Occ=0.000000D+00 E= 1.582433D+00
MO Center= 1.0D+00, 2.5D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 22.639689 10 C s 397 -19.933648 15 C s
281 -18.417955 11 C s 368 17.490855 14 C s
339 -15.009281 13 C s 310 14.205687 12 C s
398 -8.112641 15 C px 39 -7.662973 2 C s
194 7.375241 8 C s 223 6.816292 9 O s
Vector 339 Occ=0.000000D+00 E= 1.597690D+00
MO Center= 2.3D-01, -4.1D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 17.148271 16 C s 429 -15.809582 16 C pz
165 -15.319382 7 C s 398 14.995909 15 C px
166 -12.647056 7 C px 368 -11.783122 14 C s
197 10.979418 8 C pz 168 9.362156 7 C pz
455 9.389228 17 O s 40 7.431420 2 C px
Vector 340 Occ=0.000000D+00 E= 1.607008D+00
MO Center= -8.2D-01, -5.8D-02, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 20.971432 6 C s 252 15.771043 10 C s
166 13.767708 7 C px 281 -12.895185 11 C s
168 -12.717532 7 C pz 398 -12.198787 15 C px
368 10.729218 14 C s 427 -9.656903 16 C px
97 -9.601145 4 C s 310 9.512815 12 C s
Vector 341 Occ=0.000000D+00 E= 1.613968D+00
MO Center= -1.9D-01, -3.3D-02, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 19.029683 15 C s 400 -16.798039 15 C pz
252 -16.049667 10 C s 255 -15.234229 10 C pz
426 -15.304604 16 C s 429 13.552130 16 C pz
398 -9.996269 15 C px 455 -8.936293 17 O s
165 8.703599 7 C s 369 -8.057514 14 C px
Vector 342 Occ=0.000000D+00 E= 1.628951D+00
MO Center= 4.7D-01, -1.7D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 24.851737 7 C s 397 18.975396 15 C s
194 -18.390184 8 C s 39 14.404024 2 C s
68 -10.957075 3 C s 429 10.842078 16 C pz
195 10.419036 8 C px 255 -10.460269 10 C pz
426 -9.927694 16 C s 168 -9.531224 7 C pz
Vector 343 Occ=0.000000D+00 E= 1.637491D+00
MO Center= -1.3D+00, -5.7D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -10.547469 7 C s 136 9.770973 6 C s
166 6.444795 7 C px 97 -6.153503 4 C s
397 -5.042487 15 C s 75 4.351556 3 C pz
223 4.353210 9 O s 195 -4.078890 8 C px
252 3.836092 10 C s 139 -3.756460 6 C pz
Vector 344 Occ=0.000000D+00 E= 1.648326D+00
MO Center= -1.7D-01, -9.5D-02, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.684070 10 C s 168 -8.974983 7 C pz
97 8.560369 4 C s 197 -8.279128 8 C pz
398 -6.270924 15 C px 165 6.222129 7 C s
427 -5.848709 16 C px 194 -4.768542 8 C s
40 -4.240662 2 C px 281 -4.195040 11 C s
Vector 345 Occ=0.000000D+00 E= 1.661969D+00
MO Center= -6.2D-01, -1.7D-01, -5.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.780604 2 C s 165 10.120208 7 C s
397 10.108269 15 C s 223 -9.086963 9 O s
195 7.963733 8 C px 227 -6.710251 9 O s
281 6.617241 11 C s 194 -6.517792 8 C s
368 -6.156835 14 C s 42 5.421842 2 C pz
Vector 346 Occ=0.000000D+00 E= 1.684902D+00
MO Center= -5.4D-01, -2.1D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 12.766545 16 C s 368 -10.672185 14 C s
39 10.344894 2 C s 398 10.170160 15 C px
252 -9.409303 10 C s 195 8.304961 8 C px
194 -7.840877 8 C s 168 -7.787857 7 C pz
223 -7.213274 9 O s 397 6.839311 15 C s
Vector 347 Occ=0.000000D+00 E= 1.690633D+00
MO Center= -6.3D-01, 2.5D-02, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 12.525135 7 C px 97 10.595625 4 C s
137 8.376052 6 C px 427 7.478507 16 C px
136 6.432170 6 C s 400 -5.844979 15 C pz
429 5.414270 16 C pz 255 -5.194275 10 C pz
281 -4.225018 11 C s 104 -3.710011 4 C pz
Vector 348 Occ=0.000000D+00 E= 1.698080D+00
MO Center= 5.7D-01, -5.1D-02, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 15.222893 16 C s 397 -8.793345 15 C s
400 -7.148681 15 C pz 194 6.102044 8 C s
97 -5.846494 4 C s 252 5.764297 10 C s
310 5.749037 12 C s 165 -5.447788 7 C s
368 5.221732 14 C s 166 -4.691488 7 C px
Vector 349 Occ=0.000000D+00 E= 1.707224D+00
MO Center= -5.6D-01, -9.1D-02, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 12.492679 7 C pz 426 -11.232983 16 C s
166 10.920450 7 C px 97 10.363604 4 C s
194 10.172636 8 C s 195 -9.818811 8 C px
197 8.658007 8 C pz 165 -7.832841 7 C s
139 -7.683554 6 C pz 39 -7.506388 2 C s
Vector 350 Occ=0.000000D+00 E= 1.715956D+00
MO Center= 9.3D-01, 2.6D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 6.936522 7 C px 136 6.704195 6 C s
97 4.168281 4 C s 288 -4.009182 11 C pz
137 3.968724 6 C px 168 -3.926884 7 C pz
197 -3.836312 8 C pz 344 -3.559355 13 C px
426 -3.504848 16 C s 195 -3.390154 8 C px
Vector 351 Occ=0.000000D+00 E= 1.757068D+00
MO Center= -1.3D+00, -4.0D-01, -4.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 11.867852 16 C s 398 8.712396 15 C px
397 -8.530783 15 C s 97 8.202697 4 C s
429 -7.090222 16 C pz 166 -5.549057 7 C px
427 5.399034 16 C px 136 -4.901444 6 C s
165 -4.754908 7 C s 194 -4.721845 8 C s
Vector 352 Occ=0.000000D+00 E= 1.777819D+00
MO Center= -1.1D+00, -1.2D-01, 5.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 8.933314 16 C s 398 7.032364 15 C px
168 -6.886052 7 C pz 368 -6.403130 14 C s
137 6.054463 6 C px 429 -5.476996 16 C pz
97 5.004394 4 C s 165 -4.894531 7 C s
139 4.223769 6 C pz 339 3.875700 13 C s
Vector 353 Occ=0.000000D+00 E= 1.799646D+00
MO Center= -1.6D+00, -3.2D-01, -3.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.568080 4 C s 168 -7.802865 7 C pz
197 -5.786539 8 C pz 368 -4.928155 14 C s
93 -4.798302 4 C s 339 4.805100 13 C s
427 -4.633789 16 C px 310 -4.268726 12 C s
573 -4.135019 22 H s 64 4.074626 3 C s
Vector 354 Occ=0.000000D+00 E= 1.807935D+00
MO Center= -8.8D-01, -1.4D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.381505 8 C s 426 4.879272 16 C s
397 -4.700299 15 C s 166 -3.386211 7 C px
39 -3.359738 2 C s 339 -2.878587 13 C s
429 -2.797427 16 C pz 213 -2.386085 8 C dzz
139 2.336031 6 C pz 201 -2.290615 8 C pz
Vector 355 Occ=0.000000D+00 E= 1.847692D+00
MO Center= -1.2D+00, -8.5D-01, -1.5D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.656482 7 C s 197 -6.384424 8 C pz
40 -5.418619 2 C px 426 -4.699729 16 C s
68 -3.730564 3 C s 166 3.364657 7 C px
194 -3.152485 8 C s 398 -2.881810 15 C px
224 2.700717 9 O px 190 2.624893 8 C s
Vector 356 Occ=0.000000D+00 E= 1.850976D+00
MO Center= 3.1D-01, 2.2D-01, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 5.684490 7 C px 426 -5.129236 16 C s
398 -4.544810 15 C px 194 4.470707 8 C s
368 4.426936 14 C s 339 -4.301037 13 C s
281 -3.725113 11 C s 310 3.511697 12 C s
150 3.021386 6 C dxx 371 -2.877753 14 C pz
Vector 357 Occ=0.000000D+00 E= 1.867733D+00
MO Center= 1.8D+00, 5.4D-01, 1.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.427803 8 C s 165 -4.718052 7 C s
168 3.983296 7 C pz 197 3.354058 8 C pz
68 2.283722 3 C s 39 -2.235496 2 C s
40 2.050524 2 C px 42 -1.863245 2 C pz
195 -1.584482 8 C px 397 -1.540980 15 C s
Vector 358 Occ=0.000000D+00 E= 1.916763D+00
MO Center= -2.8D+00, 8.1D-03, 6.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -6.369155 7 C px 165 6.270349 7 C s
194 -5.131781 8 C s 137 -4.633293 6 C px
136 -4.476115 6 C s 195 4.416161 8 C px
97 -4.063714 4 C s 426 3.685222 16 C s
139 2.806808 6 C pz 513 -2.615657 19 O s
Vector 359 Occ=0.000000D+00 E= 1.925046D+00
MO Center= -1.5D-01, -4.7D-02, -7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 2.551455 16 C s 256 1.772809 10 C s
314 -1.780369 12 C s 255 -1.674097 10 C pz
398 1.569541 15 C px 297 -1.542933 11 C dxz
40 -1.507328 2 C px 68 -1.501088 3 C s
39 1.430954 2 C s 166 -1.434964 7 C px
Vector 360 Occ=0.000000D+00 E= 1.952400D+00
MO Center= 2.9D+00, 5.1D-01, -6.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 7.110518 15 C pz 255 6.459358 10 C pz
252 5.641383 10 C s 313 -5.252832 12 C pz
368 -5.136911 14 C s 398 4.547899 15 C px
282 -4.318680 11 C px 369 4.268874 14 C px
342 -4.182813 13 C pz 339 4.064616 13 C s
Vector 361 Occ=0.000000D+00 E= 1.956975D+00
MO Center= -5.3D-01, 1.5D-01, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 4.054617 15 C pz 255 3.524474 10 C pz
68 -3.340091 3 C s 197 -3.275523 8 C pz
252 2.881823 10 C s 168 -2.857583 7 C pz
136 2.827103 6 C s 39 2.231469 2 C s
427 -2.227079 16 C px 40 -2.126719 2 C px
Vector 362 Occ=0.000000D+00 E= 1.977102D+00
MO Center= 1.8D+00, 5.8D-01, 8.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.623165 10 C s 281 -2.344408 11 C s
195 -2.058855 8 C px 68 1.896706 3 C s
42 -1.828485 2 C pz 197 1.799852 8 C pz
386 1.741156 14 C dyz 168 1.663507 7 C pz
517 1.533816 19 O s 295 -1.507872 11 C dxx
Vector 363 Occ=0.000000D+00 E= 1.980097D+00
MO Center= 6.2D-01, -1.0D-01, -6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.702190 7 C pz 197 6.933758 8 C pz
194 5.245767 8 C s 281 -5.249417 11 C s
165 -5.137481 7 C s 252 4.698212 10 C s
68 4.311462 3 C s 40 4.013365 2 C px
42 -3.746479 2 C pz 426 -3.677940 16 C s
Vector 364 Occ=0.000000D+00 E= 2.002893D+00
MO Center= 3.1D+00, 5.8D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 10.907399 12 C s 281 -9.366915 11 C s
339 -7.854352 13 C s 368 5.819235 14 C s
326 5.392546 12 C dxz 252 5.119216 10 C s
355 4.882831 13 C dxz 398 -4.708452 15 C px
342 4.515602 13 C pz 253 4.179877 10 C px
Vector 365 Occ=0.000000D+00 E= 2.008950D+00
MO Center= -4.6D-01, 4.3D-02, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 8.036500 15 C px 252 -7.123544 10 C s
281 6.945024 11 C s 368 -6.619069 14 C s
339 5.997507 13 C s 168 5.394164 7 C pz
194 4.818501 8 C s 371 4.791211 14 C pz
310 -4.742496 12 C s 427 4.388703 16 C px
Vector 366 Occ=0.000000D+00 E= 2.027508D+00
MO Center= -4.5D-01, -2.9D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -5.698182 15 C px 314 5.574874 12 C s
517 -4.843499 19 O s 368 4.587009 14 C s
256 -3.923728 10 C s 624 3.872807 27 H s
165 3.629273 7 C s 427 -3.587151 16 C px
310 3.487763 12 C s 197 -3.347389 8 C pz
Vector 367 Occ=0.000000D+00 E= 2.038771D+00
MO Center= -3.0D-01, -1.1D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.482648 11 C s 310 -6.432864 12 C s
339 5.790062 13 C s 398 5.074619 15 C px
194 4.834425 8 C s 371 4.447044 14 C pz
68 4.326311 3 C s 368 -4.063336 14 C s
39 -3.889409 2 C s 426 3.785187 16 C s
Vector 368 Occ=0.000000D+00 E= 2.044637D+00
MO Center= 9.3D-01, 1.2D-01, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -6.355426 12 C s 397 6.158489 15 C s
281 5.890821 11 C s 339 4.855130 13 C s
165 4.483050 7 C s 429 3.827039 16 C pz
284 3.760316 11 C pz 371 3.732554 14 C pz
416 3.652978 15 C dzz 335 3.499328 13 C s
Vector 369 Occ=0.000000D+00 E= 2.079490D+00
MO Center= -1.1D+00, -9.5D-02, 3.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.975713 10 C s 281 -4.569753 11 C s
398 -3.921803 15 C px 368 3.819307 14 C s
339 -3.463446 13 C s 68 -3.375480 3 C s
400 3.255455 15 C pz 97 3.238599 4 C s
42 3.148901 2 C pz 184 2.892614 7 C dzz
Vector 370 Occ=0.000000D+00 E= 2.110782D+00
MO Center= -2.2D+00, 9.1D-02, 6.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.928373 6 C s 166 6.034529 7 C px
97 -5.992102 4 C s 397 4.064595 15 C s
139 -3.658272 6 C pz 165 -3.435174 7 C s
252 -2.880557 10 C s 314 -2.694124 12 C s
194 -2.493012 8 C s 93 2.455363 4 C s
Vector 371 Occ=0.000000D+00 E= 2.121748D+00
MO Center= -2.3D+00, -2.5D-01, -3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.623353 4 C s 194 -5.346981 8 C s
165 5.233385 7 C s 136 -5.101907 6 C s
39 4.547123 2 C s 68 -3.186429 3 C s
139 2.904893 6 C pz 166 -2.847923 7 C px
542 -2.608135 20 O s 195 2.468317 8 C px
Vector 372 Occ=0.000000D+00 E= 2.153544D+00
MO Center= 7.1D-01, 1.3D-01, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.057346 13 C s 310 -3.830294 12 C s
281 3.723135 11 C s 397 3.531628 15 C s
411 3.207359 15 C dxx 593 -3.119777 24 H s
168 2.985101 7 C pz 252 -2.961165 10 C s
400 -2.763611 15 C pz 179 -2.741846 7 C dxx
Vector 373 Occ=0.000000D+00 E= 2.161406D+00
MO Center= -1.9D+00, -2.5D-01, -4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 4.031960 20 O s 314 3.927626 12 C s
139 -3.147925 6 C pz 141 2.973297 6 C px
72 2.764906 3 C s 426 -2.729185 16 C s
256 -2.640777 10 C s 573 2.355593 22 H s
84 -2.290455 3 C dxz 166 2.198657 7 C px
Vector 374 Occ=0.000000D+00 E= 2.169146D+00
MO Center= -6.5D-01, 1.2D-01, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.085009 7 C s 426 -4.005796 16 C s
593 3.973768 24 H s 324 -3.577788 12 C dxx
306 -3.547715 12 C s 197 -3.261740 8 C pz
368 3.156235 14 C s 603 -3.139174 25 H s
326 2.947259 12 C dxz 429 2.719054 16 C pz
Vector 375 Occ=0.000000D+00 E= 2.205687D+00
MO Center= -4.7D-01, 3.2D-01, 6.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.061175 4 C s 400 -4.260705 15 C pz
136 -4.140723 6 C s 368 3.644898 14 C s
542 3.579579 20 O s 168 3.475647 7 C pz
255 -3.393846 10 C pz 252 -3.255244 10 C s
68 -2.872962 3 C s 427 2.500178 16 C px
Vector 376 Occ=0.000000D+00 E= 2.222865D+00
MO Center= 1.1D+00, 2.7D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
603 4.163454 25 H s 168 3.407020 7 C pz
353 -3.146598 13 C dxx 194 2.936061 8 C s
583 -2.813866 23 H s 300 2.622882 11 C dzz
355 -2.621481 13 C dxz 252 2.489345 10 C s
335 -2.372009 13 C s 455 2.334033 17 O s
Vector 377 Occ=0.000000D+00 E= 2.238710D+00
MO Center= -1.1D+00, -9.2D-02, 3.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 4.932346 7 C px 426 -4.239368 16 C s
195 -3.932666 8 C px 42 -2.970427 2 C pz
194 2.980478 8 C s 14 -2.929941 1 O s
97 2.914727 4 C s 252 2.894583 10 C s
199 -2.694631 8 C px 314 -2.676904 12 C s
Vector 378 Occ=0.000000D+00 E= 2.255445D+00
MO Center= -7.2D-01, -3.1D-01, -5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.750353 3 C s 10 -3.936138 1 O s
97 -3.772740 4 C s 39 -3.610742 2 C s
194 3.185498 8 C s 136 2.751557 6 C s
563 2.295868 21 H s 98 -2.005693 4 C px
168 1.902087 7 C pz 112 -1.798479 4 C dxy
Vector 379 Occ=0.000000D+00 E= 2.269297D+00
MO Center= 1.7D+00, 2.7D-01, 4.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 7.386002 24 H s 300 7.008686 11 C dzz
324 -7.032505 12 C dxx 306 -6.739745 12 C s
583 -6.384753 23 H s 277 5.940468 11 C s
310 5.270001 12 C s 326 5.220158 12 C dxz
335 3.996676 13 C s 329 -3.765667 12 C dzz
Vector 380 Occ=0.000000D+00 E= 2.308412D+00
MO Center= -1.4D+00, -8.3D-01, -1.5D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.673945 1 O s 39 -6.222106 2 C s
563 -5.968979 21 H s 68 4.910516 3 C s
11 -4.061732 1 O px 314 -3.674690 12 C s
195 -3.080071 8 C px 256 2.810295 10 C s
97 -2.622011 4 C s 201 2.499572 8 C pz
Vector 381 Occ=0.000000D+00 E= 2.327455D+00
MO Center= 1.6D-01, -1.5D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.106865 9 O s 563 3.778947 21 H s
10 -3.318404 1 O s 266 -2.860544 10 C dxx
248 -2.739396 10 C s 226 2.619457 9 O pz
440 -2.584862 16 C dxx 413 -2.566253 15 C dxz
613 2.377757 26 H s 416 2.363762 15 C dzz
Vector 382 Occ=0.000000D+00 E= 2.348845D+00
MO Center= -1.3D+00, -2.9D-01, 3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 8.577554 19 O s 223 7.595074 9 O s
97 -7.286432 4 C s 426 -5.333257 16 C s
168 5.187419 7 C pz 139 -5.003063 6 C pz
429 4.670848 16 C pz 166 4.110276 7 C px
181 4.127220 7 C dxz 155 -3.770160 6 C dzz
Vector 383 Occ=0.000000D+00 E= 2.370830D+00
MO Center= 1.7D+00, 5.8D-01, 7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 8.255774 24 H s 300 8.044103 11 C dzz
583 -7.873513 23 H s 326 7.352931 12 C dxz
324 -6.954524 12 C dxx 484 6.806422 18 O s
310 6.505479 12 C s 603 -6.460777 25 H s
613 -6.029988 26 H s 355 5.534720 13 C dxz
Vector 384 Occ=0.000000D+00 E= 2.379147D+00
MO Center= -1.5D+00, 4.5D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 7.587829 18 O s 97 6.262691 4 C s
68 -5.657668 3 C s 194 -5.287309 8 C s
633 5.277131 28 H s 223 5.137908 9 O s
166 4.275017 7 C px 513 -4.234293 19 O s
387 -4.184072 14 C dzz 603 -3.935102 25 H s
Vector 385 Occ=0.000000D+00 E= 2.395706D+00
MO Center= -1.8D-02, -2.1D-03, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 9.850117 18 O s 194 6.230462 8 C s
10 -6.066386 1 O s 68 3.908259 3 C s
371 -3.779053 14 C pz 387 -3.725998 14 C dzz
42 -3.265443 2 C pz 487 -3.164452 18 O pz
97 -2.736362 4 C s 58 2.702466 2 C dzz
Vector 386 Occ=0.000000D+00 E= 2.431598D+00
MO Center= -1.8D+00, -2.0D-01, 2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -6.351102 19 O s 10 6.116568 1 O s
139 5.041076 6 C pz 194 -3.835239 8 C s
165 3.763181 7 C s 252 -3.641460 10 C s
542 3.440598 20 O s 633 -3.265778 28 H s
516 2.805029 19 O pz 517 -2.721195 19 O s
Vector 387 Occ=0.000000D+00 E= 2.458889D+00
MO Center= -7.8D-01, -1.0D-01, 5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.457889 10 C s 194 4.639657 8 C s
136 -4.586970 6 C s 166 -4.479595 7 C px
429 -4.210361 16 C pz 10 -3.847994 1 O s
314 3.543083 12 C s 141 3.399562 6 C px
623 -3.409109 27 H s 281 -3.232578 11 C s
Vector 388 Occ=0.000000D+00 E= 2.474702D+00
MO Center= -9.0D-01, -3.9D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.198780 9 O s 39 7.914311 2 C s
513 7.843209 19 O s 68 -6.956891 3 C s
10 5.822427 1 O s 42 4.654643 2 C pz
58 -4.269535 2 C dzz 281 4.113545 11 C s
195 4.047360 8 C px 484 3.842013 18 O s
Vector 389 Occ=0.000000D+00 E= 2.475473D+00
MO Center= 4.6D-01, 5.9D-02, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.473818 9 O s 484 -6.929899 18 O s
368 5.605248 14 C s 281 -5.430058 11 C s
253 4.485764 10 C px 314 4.381449 12 C s
326 4.202899 12 C dxz 355 4.218854 13 C dxz
513 4.002546 19 O s 398 -3.825998 15 C px
Vector 390 Occ=0.000000D+00 E= 2.539475D+00
MO Center= 1.4D+00, 1.8D-01, 1.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.502116 9 O s 339 7.525645 13 C s
355 -6.443966 13 C dxz 603 5.809173 25 H s
310 -5.657568 12 C s 326 -4.984255 12 C dxz
194 -4.518077 8 C s 387 4.420389 14 C dzz
413 4.300312 15 C dxz 165 4.261089 7 C s
Vector 391 Occ=0.000000D+00 E= 2.555489D+00
MO Center= 1.2D+00, 3.3D-01, 7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.679112 18 O s 426 -5.574899 16 C s
398 -5.087625 15 C px 371 -3.868933 14 C pz
268 3.512709 10 C dxz 384 3.417358 14 C dxz
223 3.118802 9 O s 339 -3.058263 13 C s
335 2.825898 13 C s 513 2.800484 19 O s
Vector 392 Occ=0.000000D+00 E= 2.569779D+00
MO Center= -3.7D-02, 1.3D-01, 9.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 9.071893 17 O s 165 -7.273176 7 C s
181 -5.326987 7 C dxz 429 -5.286614 16 C pz
445 -4.868955 16 C dzz 458 -4.523194 17 O pz
339 4.489473 13 C s 195 -4.141986 8 C px
314 -3.956988 12 C s 194 3.932638 8 C s
Vector 393 Occ=0.000000D+00 E= 2.594579D+00
MO Center= -1.1D-01, -6.4D-03, 5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.385311 10 C s 455 8.374700 17 O s
397 -6.416198 15 C s 426 -6.321678 16 C s
281 -5.910749 11 C s 339 -5.498711 13 C s
194 5.432912 8 C s 400 5.233400 15 C pz
310 5.040651 12 C s 429 -5.029533 16 C pz
Vector 394 Occ=0.000000D+00 E= 2.637028D+00
MO Center= 2.9D+00, 5.1D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 1.573508 16 C s 194 -1.382567 8 C s
403 -1.194738 15 C py 199 -1.183245 8 C px
484 -0.997703 18 O s 170 0.942963 7 C px
140 -0.929192 6 C s 168 -0.889101 7 C pz
43 0.833411 2 C s 400 -0.810165 15 C pz
Vector 395 Occ=0.000000D+00 E= 2.686056D+00
MO Center= -3.3D-01, -1.1D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.402165 16 C dxz 39 3.866334 2 C s
484 -3.580361 18 O s 136 -3.481516 6 C s
268 -2.761978 10 C dxz 97 2.686578 4 C s
223 2.653838 9 O s 152 -2.512115 6 C dxz
194 -2.321128 8 C s 195 1.994927 8 C px
Vector 396 Occ=0.000000D+00 E= 2.708786D+00
MO Center= -2.7D-01, -1.8D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.743956 9 O s 513 -5.579072 19 O s
166 5.097248 7 C px 195 -3.988329 8 C px
623 3.701086 27 H s 442 -3.435957 16 C dxz
137 3.033441 6 C px 517 3.033587 19 O s
427 2.884435 16 C px 68 2.733436 3 C s
Vector 397 Occ=0.000000D+00 E= 2.714653D+00
MO Center= -1.3D+00, 6.1D-02, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.808873 6 C s 194 4.500293 8 C s
97 -3.980923 4 C s 72 -3.879286 3 C s
166 3.397484 7 C px 314 -3.318981 12 C s
181 -3.155356 7 C dxz 39 -2.907648 2 C s
68 2.909502 3 C s 104 -2.693466 4 C pz
Vector 398 Occ=0.000000D+00 E= 2.740828D+00
MO Center= -1.3D+00, 1.9D-01, 3.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.657415 8 C s 223 3.585600 9 O s
455 3.260868 17 O s 517 -3.190516 19 O s
624 3.067587 27 H s 68 3.012647 3 C s
168 3.024933 7 C pz 137 -2.932595 6 C px
623 -2.859430 27 H s 368 2.627244 14 C s
Vector 399 Occ=0.000000D+00 E= 2.761379D+00
MO Center= -1.9D-01, -2.8D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.858082 2 C s 194 -4.769674 8 C s
166 -3.779199 7 C px 195 3.788577 8 C px
397 -3.770755 15 C s 10 3.581081 1 O s
281 -3.550183 11 C s 429 -3.520591 16 C pz
252 3.440196 10 C s 170 -3.333497 7 C px
Vector 400 Occ=0.000000D+00 E= 2.775318D+00
MO Center= -2.4D-01, -4.1D-01, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -5.150381 8 C pz 168 -5.031615 7 C pz
136 4.974222 6 C s 39 -4.501250 2 C s
166 3.590792 7 C px 40 -3.135157 2 C px
224 2.704027 9 O px 593 2.645004 24 H s
300 2.551671 11 C dzz 255 2.437515 10 C pz
Vector 401 Occ=0.000000D+00 E= 2.796687D+00
MO Center= -1.6D+00, -4.0D-01, -4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.047090 6 C s 166 3.461102 7 C px
139 -3.214101 6 C pz 426 -3.121179 16 C s
398 -2.903098 15 C px 573 -2.828215 22 H s
368 2.760878 14 C s 223 2.438474 9 O s
68 -2.324066 3 C s 281 -2.166016 11 C s
Vector 402 Occ=0.000000D+00 E= 2.810650D+00
MO Center= 2.0D+00, 7.3D-01, 1.5D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.670633 14 C s 314 5.070943 12 C s
194 4.112310 8 C s 398 -3.577256 15 C px
72 3.104724 3 C s 400 -2.993989 15 C pz
256 -2.901420 10 C s 369 -2.634074 14 C px
136 -2.613535 6 C s 168 2.612111 7 C pz
Vector 403 Occ=0.000000D+00 E= 2.815881D+00
MO Center= 3.2D+00, 5.6D-01, -4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.076325 6 C s 308 1.025984 12 C py
314 -0.959892 12 C s 166 0.845235 7 C px
194 -0.844965 8 C s 168 -0.830079 7 C pz
368 -0.831098 14 C s 197 -0.769934 8 C pz
304 -0.752139 12 C py 337 -0.742983 13 C py
Vector 404 Occ=0.000000D+00 E= 2.822257D+00
MO Center= 3.3D+00, 6.3D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -1.190098 16 C s 136 1.086098 6 C s
166 1.078409 7 C px 337 1.002901 13 C py
279 -0.769413 11 C py 308 0.758303 12 C py
333 -0.744518 13 C py 403 -0.730651 15 C py
139 -0.716433 6 C pz 429 0.701849 16 C pz
Vector 405 Occ=0.000000D+00 E= 2.859475D+00
MO Center= 4.8D-01, -6.1D-02, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.176148 8 C s 39 -4.185544 2 C s
223 3.795986 9 O s 429 -3.360233 16 C pz
455 3.268151 17 O s 165 -3.164257 7 C s
68 2.821879 3 C s 397 -2.749702 15 C s
256 -2.715901 10 C s 314 2.532964 12 C s
Vector 406 Occ=0.000000D+00 E= 2.879069D+00
MO Center= 8.6D-02, -1.6D-01, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.667676 9 O s 194 4.423066 8 C s
165 -4.331977 7 C s 455 4.327240 17 O s
39 -4.211636 2 C s 397 -3.804915 15 C s
210 3.530537 8 C dxz 268 -3.475167 10 C dxz
413 -3.366823 15 C dxz 429 -3.368756 16 C pz
Vector 407 Occ=0.000000D+00 E= 2.902458D+00
MO Center= -3.8D-01, 1.1D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
624 5.306377 27 H s 397 5.118094 15 C s
426 -5.061720 16 C s 223 -3.170917 9 O s
460 2.627053 17 O px 398 -2.403756 15 C px
429 2.054988 16 C pz 593 2.029950 24 H s
39 1.964851 2 C s 314 -1.886214 12 C s
Vector 408 Occ=0.000000D+00 E= 2.912465D+00
MO Center= 2.8D+00, 4.8D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 8.769658 15 C s 368 -5.788777 14 C s
398 4.201674 15 C px 593 4.058599 24 H s
255 -3.699827 10 C pz 371 3.683079 14 C pz
252 -3.630919 10 C s 253 -3.481308 10 C px
484 -2.764202 18 O s 624 -2.767054 27 H s
Vector 409 Occ=0.000000D+00 E= 2.925175D+00
MO Center= 1.3D+00, 3.1D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.449055 4 C s 223 1.411404 9 O s
171 -1.261473 7 C py 426 -1.178711 16 C s
136 -0.956016 6 C s 366 -0.874335 14 C py
424 -0.842799 16 C py 195 -0.785698 8 C px
199 0.780855 8 C px 413 -0.769301 15 C dxz
Vector 410 Occ=0.000000D+00 E= 2.964524D+00
MO Center= -2.8D+00, -7.5D-01, -3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.249634 2 C s 68 -6.166798 3 C s
136 3.784863 6 C s 194 -3.565589 8 C s
573 -3.228746 22 H s 139 -3.189896 6 C pz
64 3.120839 3 C s 97 -3.049650 4 C s
118 2.770967 5 H s 542 2.558038 20 O s
Vector 411 Occ=0.000000D+00 E= 2.981224D+00
MO Center= -2.0D+00, -6.0D-01, -2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.412020 12 C s 68 3.576598 3 C s
72 3.040629 3 C s 199 2.957109 8 C px
256 -2.918199 10 C s 97 -2.688388 4 C s
141 2.567644 6 C px 172 -2.239445 7 C pz
372 -2.042215 14 C s 40 1.934619 2 C px
Vector 412 Occ=0.000000D+00 E= 3.001420D+00
MO Center= 1.4D-01, -1.6D-01, -2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.778774 4 C s 165 3.029065 7 C s
194 -2.715622 8 C s 68 -2.088772 3 C s
136 -2.077112 6 C s 223 -2.010986 9 O s
199 -1.913629 8 C px 168 -1.884537 7 C pz
397 1.551699 15 C s 197 -1.356097 8 C pz
Vector 413 Occ=0.000000D+00 E= 3.024502D+00
MO Center= 2.9D+00, 4.4D-01, -6.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.287549 14 C s 583 4.803304 23 H s
284 4.714008 11 C pz 339 -4.699047 13 C s
603 -4.659382 25 H s 281 4.493969 11 C s
252 -4.244808 10 C s 340 3.825948 13 C px
371 -2.963340 14 C pz 335 2.611920 13 C s
Vector 414 Occ=0.000000D+00 E= 3.035764D+00
MO Center= -3.0D-01, -8.3D-02, 8.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.475391 4 C s 194 -2.679637 8 C s
199 -2.185860 8 C px 256 2.027295 10 C s
101 -1.749782 4 C s 104 1.402437 4 C pz
43 1.298941 2 C s 314 -1.289755 12 C s
257 -1.279641 10 C px 431 1.245938 16 C px
Vector 415 Occ=0.000000D+00 E= 3.068540D+00
MO Center= 8.4D-01, 3.6D-03, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.140974 9 O s 39 -6.486879 2 C s
194 5.745916 8 C s 136 4.583223 6 C s
97 -4.552288 4 C s 368 3.993378 14 C s
195 -3.807307 8 C px 68 3.643296 3 C s
166 3.528534 7 C px 42 -3.203413 2 C pz
Vector 416 Occ=0.000000D+00 E= 3.083186D+00
MO Center= -7.4D-01, -3.2D-01, -2.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.313030 10 C s 194 -2.902462 8 C s
281 -2.848166 11 C s 39 2.420748 2 C s
253 2.303116 10 C px 513 -2.276078 19 O s
168 -2.082290 7 C pz 223 1.944222 9 O s
427 -1.943362 16 C px 284 -1.885983 11 C pz
Vector 417 Occ=0.000000D+00 E= 3.098545D+00
MO Center= 6.3D-01, -1.1D-01, -5.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.102135 4 C s 68 -2.575593 3 C s
426 2.556871 16 C s 168 -2.352622 7 C pz
136 -1.897259 6 C s 195 1.816437 8 C px
166 -1.609328 7 C px 139 1.588626 6 C pz
14 1.537551 1 O s 252 -1.487381 10 C s
Vector 418 Occ=0.000000D+00 E= 3.105827D+00
MO Center= -1.9D+00, -5.9D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.954821 4 C s 136 -5.880613 6 C s
68 -5.145742 3 C s 194 -4.658217 8 C s
39 4.521438 2 C s 118 -4.496493 5 H s
223 3.396031 9 O s 42 2.970945 2 C pz
513 -2.961504 19 O s 166 -2.679700 7 C px
Vector 419 Occ=0.000000D+00 E= 3.118115D+00
MO Center= 8.0D-02, -1.2D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.857192 9 O s 136 3.759128 6 C s
97 -2.804737 4 C s 39 -2.239273 2 C s
165 -2.123184 7 C s 166 2.123946 7 C px
168 -1.634959 7 C pz 281 -1.499359 11 C s
68 1.482874 3 C s 513 -1.438623 19 O s
Vector 420 Occ=0.000000D+00 E= 3.130296D+00
MO Center= 2.6D+00, 4.3D-01, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -1.195743 10 C s 97 1.143904 4 C s
136 -1.059868 6 C s 39 0.978515 2 C s
250 0.854836 10 C py 337 -0.810089 13 C py
308 0.789629 12 C py 366 0.773394 14 C py
279 -0.752165 11 C py 325 -0.711669 12 C dxy
Vector 421 Occ=0.000000D+00 E= 3.135675D+00
MO Center= 1.5D+00, 2.1D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.740416 4 C s 223 -2.037542 9 O s
141 1.997357 6 C px 166 -1.975750 7 C px
136 -1.734389 6 C s 170 -1.575543 7 C px
104 1.517845 4 C pz 431 1.355688 16 C px
168 1.183865 7 C pz 426 1.164293 16 C s
Vector 422 Occ=0.000000D+00 E= 3.182899D+00
MO Center= 1.7D+00, 3.6D-01, 2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.307334 10 C s 484 5.937862 18 O s
281 -4.984695 11 C s 339 -4.612809 13 C s
223 4.125720 9 O s 400 4.004790 15 C pz
398 -3.198788 15 C px 310 3.163741 12 C s
368 3.016903 14 C s 426 -2.730834 16 C s
Vector 423 Occ=0.000000D+00 E= 3.188520D+00
MO Center= 8.4D-02, -2.1D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.273974 1 O s 68 -3.022873 3 C s
484 2.957321 18 O s 513 2.927539 19 O s
39 2.643656 2 C s 339 -2.329177 13 C s
455 1.858529 17 O s 252 1.730721 10 C s
268 1.665702 10 C dxz 398 -1.664737 15 C px
Vector 424 Occ=0.000000D+00 E= 3.219253D+00
MO Center= -1.1D+00, 1.0D-01, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 4.225663 17 O s 542 -3.835049 20 O s
223 -3.587051 9 O s 546 3.089308 20 O s
97 -2.331268 4 C s 398 2.088523 15 C px
68 2.040162 3 C s 368 -2.003331 14 C s
484 2.003528 18 O s 104 1.912599 4 C pz
Vector 425 Occ=0.000000D+00 E= 3.227698D+00
MO Center= -2.4D-01, -2.1D-01, -9.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 8.855362 16 C s 194 6.861094 8 C s
10 -5.480152 1 O s 252 5.428431 10 C s
455 5.446948 17 O s 429 -4.963211 16 C pz
398 4.801494 15 C px 166 -4.691257 7 C px
223 -4.111375 9 O s 227 -2.779297 9 O s
Vector 426 Occ=0.000000D+00 E= 3.243953D+00
MO Center= 6.9D-01, 1.8D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.351188 9 O s 252 4.243916 10 C s
281 -3.575700 11 C s 310 3.229346 12 C s
256 3.050828 10 C s 199 -2.749028 8 C px
368 2.762469 14 C s 284 -2.569132 11 C pz
101 -2.387479 4 C s 583 -2.295313 23 H s
Vector 427 Occ=0.000000D+00 E= 3.256644D+00
MO Center= -1.3D+00, -2.4D-01, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 6.531065 19 O s 165 -3.511385 7 C s
455 3.241923 17 O s 223 3.103722 9 O s
10 -2.685844 1 O s 168 2.362849 7 C pz
281 -2.271459 11 C s 139 -2.006216 6 C pz
197 1.804650 8 C pz 542 1.775712 20 O s
Vector 428 Occ=0.000000D+00 E= 3.268063D+00
MO Center= 1.1D-01, -1.5D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -4.648355 7 C pz 97 4.564001 4 C s
10 4.529328 1 O s 252 4.338801 10 C s
194 -4.171982 8 C s 397 -4.008523 15 C s
197 -3.926421 8 C pz 426 3.820676 16 C s
165 3.585855 7 C s 255 3.314162 10 C pz
Vector 429 Occ=0.000000D+00 E= 3.276315D+00
MO Center= -5.0D-01, -4.7D-01, -6.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.266450 1 O s 68 -3.722485 3 C s
455 3.601135 17 O s 199 -2.562312 8 C px
397 -2.273479 15 C s 339 -2.183895 13 C s
426 2.107624 16 C s 513 2.084414 19 O s
14 -2.065527 1 O s 42 2.040034 2 C pz
Vector 430 Occ=0.000000D+00 E= 3.289024D+00
MO Center= 6.6D-01, 1.1D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.372167 8 C s 426 -2.618929 16 C s
484 -2.259825 18 O s 223 2.054268 9 O s
168 1.770664 7 C pz 368 -1.744321 14 C s
542 -1.751791 20 O s 97 1.577435 4 C s
281 1.385901 11 C s 195 -1.322205 8 C px
Vector 431 Occ=0.000000D+00 E= 3.305493D+00
MO Center= 2.0D+00, 3.7D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 4.920362 18 O s 194 -3.618970 8 C s
368 3.516222 14 C s 426 2.838201 16 C s
223 -2.655591 9 O s 455 -2.581006 17 O s
314 2.399331 12 C s 339 -2.068409 13 C s
488 -2.016041 18 O s 310 1.982321 12 C s
Vector 432 Occ=0.000000D+00 E= 3.306192D+00
MO Center= 1.4D+00, 3.1D-01, 4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.882555 18 O s 455 -4.964472 17 O s
199 4.089967 8 C px 314 4.102242 12 C s
339 -4.006435 13 C s 368 3.773684 14 C s
256 -3.181274 10 C s 371 -2.826987 14 C pz
281 -2.733834 11 C s 398 -2.730289 15 C px
Vector 433 Occ=0.000000D+00 E= 3.322624D+00
MO Center= -5.0D-01, -4.2D-01, -5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.870035 9 O s 197 4.163758 8 C pz
168 3.889238 7 C pz 165 -3.689179 7 C s
97 3.253089 4 C s 39 2.859846 2 C s
368 2.574734 14 C s 194 2.490217 8 C s
40 2.445401 2 C px 281 -2.321910 11 C s
Vector 434 Occ=0.000000D+00 E= 3.336456D+00
MO Center= 1.7D+00, 3.2D-01, 5.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.958182 4 C s 484 5.668226 18 O s
310 4.880703 12 C s 397 -4.888560 15 C s
194 -4.620737 8 C s 136 -3.762118 6 C s
199 -3.628727 8 C px 223 -2.945336 9 O s
166 -2.843636 7 C px 252 2.626906 10 C s
Vector 435 Occ=0.000000D+00 E= 3.337871D+00
MO Center= 1.6D+00, 2.6D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 3.169695 18 O s 97 -2.174194 4 C s
455 -2.140532 17 O s 310 1.978068 12 C s
542 1.968890 20 O s 10 -1.641589 1 O s
68 1.394293 3 C s 371 -1.367970 14 C pz
256 -1.341236 10 C s 368 1.339154 14 C s
Vector 436 Occ=0.000000D+00 E= 3.350947D+00
MO Center= -2.6D-01, -1.7D-01, 5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.040717 4 C s 194 -3.671274 8 C s
10 3.328429 1 O s 484 -3.277972 18 O s
136 -2.878907 6 C s 426 2.619789 16 C s
71 -2.521994 3 C pz 397 2.372897 15 C s
39 2.315849 2 C s 314 -2.221728 12 C s
Vector 437 Occ=0.000000D+00 E= 3.354776D+00
MO Center= 9.4D-01, 1.4D-01, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.092500 7 C s 252 -3.867104 10 C s
10 -2.620574 1 O s 397 2.501502 15 C s
400 -2.507679 15 C pz 343 -2.468864 13 C s
484 -2.366956 18 O s 315 2.206162 12 C px
426 2.084288 16 C s 455 -2.018169 17 O s
Vector 438 Occ=0.000000D+00 E= 3.367077D+00
MO Center= 1.3D+00, 1.7D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 4.937810 15 C s 455 -4.560021 17 O s
314 3.534498 12 C s 223 -3.224858 9 O s
256 -2.859943 10 C s 72 2.811321 3 C s
315 -2.790452 12 C px 255 -2.560059 10 C pz
268 -2.319559 10 C dxz 141 2.258164 6 C px
Vector 439 Occ=0.000000D+00 E= 3.383593D+00
MO Center= 1.2D+00, 1.5D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 7.922920 15 C s 310 -5.624248 12 C s
223 -4.737430 9 O s 255 -3.500445 10 C pz
97 3.269363 4 C s 368 2.997645 14 C s
284 1.991820 11 C pz 583 1.779625 23 H s
282 1.765860 11 C px 342 -1.761925 13 C pz
Vector 440 Occ=0.000000D+00 E= 3.387772D+00
MO Center= -6.9D-01, -2.5D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.901847 8 C s 542 3.502977 20 O s
97 -3.122770 4 C s 397 -2.700330 15 C s
165 2.353881 7 C s 314 -2.342283 12 C s
310 2.279516 12 C s 40 -2.260493 2 C px
181 -2.248191 7 C dxz 10 2.233881 1 O s
Vector 441 Occ=0.000000D+00 E= 3.397349D+00
MO Center= -1.1D+00, -9.2D-02, 3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.710414 4 C s 542 -4.924755 20 O s
39 -4.335941 2 C s 426 3.779262 16 C s
513 -3.571816 19 O s 455 3.519678 17 O s
136 -3.491961 6 C s 194 3.483433 8 C s
397 -3.426302 15 C s 429 -3.054300 16 C pz
Vector 442 Occ=0.000000D+00 E= 3.413678D+00
MO Center= 4.0D-01, -8.4D-02, -3.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.182169 2 C s 252 -4.542208 10 C s
223 -3.911228 9 O s 426 3.827374 16 C s
136 -3.770689 6 C s 195 3.761333 8 C px
166 -3.695889 7 C px 339 3.182976 13 C s
194 -3.022299 8 C s 42 2.249698 2 C pz
Vector 443 Occ=0.000000D+00 E= 3.420958D+00
MO Center= 1.5D+00, 3.2D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 5.253074 17 O s 97 -4.657178 4 C s
68 4.370023 3 C s 194 3.886098 8 C s
165 -3.696418 7 C s 223 3.025966 9 O s
314 -3.022827 12 C s 429 -2.959270 16 C pz
197 2.878151 8 C pz 10 -2.820920 1 O s
Vector 444 Occ=0.000000D+00 E= 3.427778D+00
MO Center= 8.4D-01, -1.4D-01, -9.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.201856 9 O s 252 7.196465 10 C s
339 -5.426217 13 C s 310 5.219733 12 C s
39 -4.834560 2 C s 281 -4.676358 11 C s
68 4.556124 3 C s 10 -3.840138 1 O s
284 -3.607032 11 C pz 368 3.603441 14 C s
Vector 445 Occ=0.000000D+00 E= 3.429783D+00
MO Center= -2.3D-02, -6.2D-03, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.280361 10 C s 368 -2.647005 14 C s
513 -2.324458 19 O s 546 -2.192956 20 O s
10 2.078593 1 O s 72 -2.025176 3 C s
314 -2.024298 12 C s 39 2.004454 2 C s
400 1.999787 15 C pz 371 1.916102 14 C pz
Vector 446 Occ=0.000000D+00 E= 3.442622D+00
MO Center= -1.0D+00, -3.3D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 7.618411 16 C s 398 5.913541 15 C px
166 -5.400228 7 C px 68 5.146072 3 C s
368 -5.001155 14 C s 429 -4.903596 16 C pz
252 -4.317583 10 C s 455 4.241738 17 O s
542 3.561581 20 O s 223 -3.456887 9 O s
Vector 447 Occ=0.000000D+00 E= 3.446718D+00
MO Center= 3.0D-01, -4.3D-03, 1.9D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.721320 4 C s 513 2.577941 19 O s
166 2.280672 7 C px 194 -2.054804 8 C s
139 -1.771608 6 C pz 118 -1.669927 5 H s
455 -1.640712 17 O s 426 -1.476793 16 C s
71 -1.395579 3 C pz 281 1.329644 11 C s
Vector 448 Occ=0.000000D+00 E= 3.459012D+00
MO Center= 9.2D-01, -2.7D-02, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.264246 13 C s 310 -6.212092 12 C s
455 6.136307 17 O s 368 -6.024620 14 C s
371 4.673803 14 C pz 429 -4.674235 16 C pz
340 -3.983836 13 C px 166 -3.268778 7 C px
484 -3.127140 18 O s 165 -3.064563 7 C s
Vector 449 Occ=0.000000D+00 E= 3.467359D+00
MO Center= 2.6D+00, 4.1D-01, -4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.379095 13 C s 339 -3.164891 13 C s
199 -2.911004 8 C px 252 2.709426 10 C s
257 -2.693418 10 C px 281 2.646351 11 C s
397 2.335380 15 C s 285 -2.280181 11 C s
228 -1.905054 9 O px 223 -1.889990 9 O s
Vector 450 Occ=0.000000D+00 E= 3.484862D+00
MO Center= -6.4D-01, -1.6D-01, -4.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 3.817226 16 C s 252 -3.498372 10 C s
400 -3.461174 15 C pz 223 -3.359701 9 O s
136 -3.276588 6 C s 398 2.715756 15 C px
166 -2.244955 7 C px 255 -2.129295 10 C pz
371 2.120192 14 C pz 139 2.105169 6 C pz
Vector 451 Occ=0.000000D+00 E= 3.489810D+00
MO Center= -3.0D-02, -1.1D-01, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.656181 3 C s 165 -2.879761 7 C s
97 -2.857567 4 C s 252 -2.639115 10 C s
426 2.612925 16 C s 136 2.499149 6 C s
542 -1.719935 20 O s 368 1.670000 14 C s
71 1.639992 3 C pz 140 1.581162 6 C s
Vector 452 Occ=0.000000D+00 E= 3.494699D+00
MO Center= -7.1D-01, -3.1D-01, -3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.775479 10 C s 400 2.649416 15 C pz
223 2.475691 9 O s 339 -2.429237 13 C s
513 -2.342527 19 O s 39 -2.309457 2 C s
397 -2.293423 15 C s 165 2.121201 7 C s
255 2.122965 10 C pz 371 -1.989363 14 C pz
Vector 453 Occ=0.000000D+00 E= 3.507045D+00
MO Center= -1.6D-01, -1.2D-01, -2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 3.793846 15 C pz 397 -3.657961 15 C s
252 3.364723 10 C s 398 -3.107456 15 C px
255 2.830259 10 C pz 542 -2.831512 20 O s
281 -2.780697 11 C s 426 -2.711381 16 C s
223 2.686825 9 O s 371 -2.609695 14 C pz
Vector 454 Occ=0.000000D+00 E= 3.524429D+00
MO Center= 2.1D-01, -1.3D-01, -4.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.679922 10 C s 397 -5.890074 15 C s
194 5.846663 8 C s 400 5.458923 15 C pz
281 -5.099770 11 C s 165 -4.931413 7 C s
429 -4.102719 16 C pz 455 3.575981 17 O s
310 3.332127 12 C s 168 3.209226 7 C pz
Vector 455 Occ=0.000000D+00 E= 3.540532D+00
MO Center= -3.2D-01, -2.2D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.223138 9 O s 513 3.046291 19 O s
398 -2.929111 15 C px 253 2.528755 10 C px
281 -2.323247 11 C s 310 2.251698 12 C s
314 2.104959 12 C s 168 -1.883889 7 C pz
429 1.817549 16 C pz 252 -1.801208 10 C s
Vector 456 Occ=0.000000D+00 E= 3.555297D+00
MO Center= 8.0D-01, 5.7D-02, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -8.019310 12 C s 281 7.723905 11 C s
252 -6.262427 10 C s 339 5.741041 13 C s
136 -4.732925 6 C s 311 4.097082 12 C px
284 3.860183 11 C pz 194 3.466656 8 C s
368 -3.041247 14 C s 166 -2.904834 7 C px
Vector 457 Occ=0.000000D+00 E= 3.564381D+00
MO Center= 1.1D+00, 1.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.914841 8 C s 310 -6.378114 12 C s
168 5.668294 7 C pz 339 5.271448 13 C s
281 5.076013 11 C s 97 -3.910732 4 C s
314 -3.620770 12 C s 197 3.473014 8 C pz
165 -3.343018 7 C s 252 -3.344440 10 C s
Vector 458 Occ=0.000000D+00 E= 3.573130D+00
MO Center= 9.4D-01, 7.7D-02, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.711988 7 C pz 139 -2.993504 6 C pz
310 2.886243 12 C s 513 2.807720 19 O s
368 2.598666 14 C s 339 -2.458328 13 C s
165 -2.286649 7 C s 97 -2.145482 4 C s
252 -2.129181 10 C s 194 2.057066 8 C s
Vector 459 Occ=0.000000D+00 E= 3.575296D+00
MO Center= -6.0D-01, -2.2D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.127203 4 C s 68 -3.946211 3 C s
165 3.514822 7 C s 252 -3.485727 10 C s
400 -3.434868 15 C pz 39 3.233391 2 C s
513 2.615988 19 O s 368 2.441573 14 C s
429 2.321807 16 C pz 427 2.300871 16 C px
Vector 460 Occ=0.000000D+00 E= 3.579781D+00
MO Center= 1.7D+00, 2.7D-01, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.633362 12 C s 339 -5.399710 13 C s
368 5.183732 14 C s 281 -4.657885 11 C s
268 2.709059 10 C dxz 397 -2.490173 15 C s
311 -2.398128 12 C px 413 2.325858 15 C dxz
284 -2.245624 11 C pz 139 -2.071663 6 C pz
Vector 461 Occ=0.000000D+00 E= 3.594673D+00
MO Center= 4.2D-01, -4.4D-02, -3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.892210 10 C s 426 6.397928 16 C s
397 -5.538946 15 C s 339 -5.229326 13 C s
310 4.818373 12 C s 398 4.751268 15 C px
429 -4.539363 16 C pz 165 -4.152489 7 C s
455 2.898774 17 O s 253 -2.727887 10 C px
Vector 462 Occ=0.000000D+00 E= 3.608134D+00
MO Center= 2.8D-01, -3.3D-02, -5.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.028547 10 C s 194 5.500912 8 C s
166 5.128703 7 C px 426 -4.454252 16 C s
136 3.950939 6 C s 368 -3.670507 14 C s
339 3.426590 13 C s 97 -3.042446 4 C s
39 -3.013413 2 C s 413 -2.896639 15 C dxz
Vector 463 Occ=0.000000D+00 E= 3.612795D+00
MO Center= -4.4D-01, -2.0D-01, -6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.064214 7 C s 368 5.671842 14 C s
136 -5.539051 6 C s 310 4.797088 12 C s
223 -4.259662 9 O s 281 -4.143067 11 C s
339 -3.860450 13 C s 194 3.280684 8 C s
168 2.623968 7 C pz 427 2.525542 16 C px
Vector 464 Occ=0.000000D+00 E= 3.617539D+00
MO Center= 1.1D+00, 1.1D-01, -2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -2.537158 17 O s 166 2.359170 7 C px
426 -2.280518 16 C s 429 2.214638 16 C pz
281 -1.454988 11 C s 165 1.374603 7 C s
397 1.296469 15 C s 343 -1.262223 13 C s
398 -1.265941 15 C px 68 -1.216495 3 C s
Vector 465 Occ=0.000000D+00 E= 3.629698D+00
MO Center= 1.1D+00, 2.1D-01, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.208696 7 C s 39 -2.893096 2 C s
310 -2.491811 12 C s 136 -2.453608 6 C s
68 2.113830 3 C s 137 -2.081062 6 C px
398 -2.084988 15 C px 197 -2.066965 8 C pz
166 -2.054908 7 C px 513 -1.872578 19 O s
Vector 466 Occ=0.000000D+00 E= 3.634898D+00
MO Center= -2.9D-01, -1.8D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 3.947244 7 C pz 197 3.469138 8 C pz
165 -3.439132 7 C s 136 3.211892 6 C s
310 3.142582 12 C s 194 2.917863 8 C s
281 -2.827833 11 C s 139 -2.649592 6 C pz
195 -2.638845 8 C px 97 -2.556966 4 C s
Vector 467 Occ=0.000000D+00 E= 3.657886D+00
MO Center= 7.4D-02, -1.3D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.098333 2 C s 398 -6.060554 15 C px
397 5.902963 15 C s 252 -5.815426 10 C s
455 -4.856899 17 O s 368 4.707118 14 C s
429 4.686424 16 C pz 195 4.542455 8 C px
426 -4.481790 16 C s 194 -4.283931 8 C s
Vector 468 Occ=0.000000D+00 E= 3.670058D+00
MO Center= -1.2D+00, -5.2D-01, -5.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.905891 2 C s 68 -5.233423 3 C s
195 4.532615 8 C px 42 4.219423 2 C pz
339 -3.037048 13 C s 397 -2.941802 15 C s
166 -2.909098 7 C px 136 -2.691286 6 C s
368 2.671584 14 C s 69 -2.353700 3 C px
Vector 469 Occ=0.000000D+00 E= 3.671027D+00
MO Center= 3.1D-01, -1.2D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.417292 11 C s 194 -7.102941 8 C s
310 -6.934421 12 C s 165 5.895556 7 C s
368 -5.795008 14 C s 397 4.585035 15 C s
168 -4.535101 7 C pz 398 4.101110 15 C px
252 -3.911414 10 C s 253 -3.905344 10 C px
Vector 470 Occ=0.000000D+00 E= 3.681054D+00
MO Center= -4.4D-01, -3.0D-01, -4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 4.597168 8 C pz 165 -4.095113 7 C s
168 3.839332 7 C pz 339 3.403413 13 C s
255 -2.892654 10 C pz 397 2.716522 15 C s
39 2.653785 2 C s 166 -2.645329 7 C px
40 2.522117 2 C px 400 -2.383678 15 C pz
Vector 471 Occ=0.000000D+00 E= 3.701928D+00
MO Center= -1.2D-01, -2.3D-01, -5.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.182453 8 C s 397 -5.395710 15 C s
136 -5.078616 6 C s 39 -4.843800 2 C s
168 4.693422 7 C pz 368 4.634656 14 C s
223 3.668988 9 O s 97 -3.593152 4 C s
166 -3.082626 7 C px 310 2.959801 12 C s
Vector 472 Occ=0.000000D+00 E= 3.717285D+00
MO Center= -6.5D-01, -1.7D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.342378 7 C s 194 -4.288369 8 C s
397 2.683073 15 C s 118 -2.389322 5 H s
39 2.114592 2 C s 42 1.992047 2 C pz
136 -1.994196 6 C s 310 -1.996808 12 C s
197 -1.966635 8 C pz 168 -1.862970 7 C pz
Vector 473 Occ=0.000000D+00 E= 3.720890D+00
MO Center= -6.1D-01, -1.3D-01, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 2.919537 15 C s 223 2.471984 9 O s
368 -2.379145 14 C s 426 -2.126326 16 C s
339 1.916984 13 C s 573 -1.853305 22 H s
429 1.725368 16 C pz 113 1.712724 4 C dxz
398 -1.717603 15 C px 340 -1.589827 13 C px
Vector 474 Occ=0.000000D+00 E= 3.729979D+00
MO Center= -3.6D-01, 7.1D-04, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.085814 11 C s 398 4.784410 15 C px
426 4.729282 16 C s 310 -4.136056 12 C s
194 -3.670106 8 C s 136 -3.634277 6 C s
253 -3.650651 10 C px 339 3.443094 13 C s
165 3.394001 7 C s 368 -3.224531 14 C s
Vector 475 Occ=0.000000D+00 E= 3.735788D+00
MO Center= -7.1D-01, -2.8D-01, -7.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.052558 2 C s 397 3.577105 15 C s
194 -3.017455 8 C s 42 2.842289 2 C pz
195 2.520663 8 C px 398 -2.152117 15 C px
255 -2.121294 10 C pz 253 1.957931 10 C px
400 -1.933692 15 C pz 429 1.879744 16 C pz
Vector 476 Occ=0.000000D+00 E= 3.756763D+00
MO Center= 3.7D-01, -1.4D-03, 1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 5.953751 16 C s 398 4.494731 15 C px
429 -4.288853 16 C pz 397 -4.108147 15 C s
455 3.369257 17 O s 166 -3.240589 7 C px
194 2.966748 8 C s 281 2.420385 11 C s
253 -2.396887 10 C px 368 -1.997411 14 C s
Vector 477 Occ=0.000000D+00 E= 3.759097D+00
MO Center= 1.0D+00, 2.9D-01, 4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 11.096917 16 C s 166 -8.319575 7 C px
136 -7.687350 6 C s 398 7.093539 15 C px
368 -6.192386 14 C s 429 -6.197256 16 C pz
139 4.441852 6 C pz 39 4.205561 2 C s
455 4.075059 17 O s 223 -3.684168 9 O s
Vector 478 Occ=0.000000D+00 E= 3.768452D+00
MO Center= 8.0D-01, 2.2D-01, 4.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 10.547696 16 C s 398 7.814203 15 C px
368 -6.632874 14 C s 166 -6.129588 7 C px
429 -6.104322 16 C pz 223 -4.467334 9 O s
136 -4.117078 6 C s 371 4.040377 14 C pz
455 3.922832 17 O s 339 3.434739 13 C s
Vector 479 Occ=0.000000D+00 E= 3.780542D+00
MO Center= -3.9D-01, -4.5D-02, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 9.891847 16 C s 398 7.341078 15 C px
165 -5.510154 7 C s 429 -5.028561 16 C pz
397 -4.916099 15 C s 223 -4.014561 9 O s
455 3.851591 17 O s 252 3.672606 10 C s
253 -2.767441 10 C px 368 -2.775906 14 C s
Vector 480 Occ=0.000000D+00 E= 3.792746D+00
MO Center= 1.7D-01, -1.1D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 6.692278 15 C s 368 -5.130139 14 C s
281 5.036401 11 C s 310 -4.953030 12 C s
339 4.306725 13 C s 252 -3.884658 10 C s
168 -3.571072 7 C pz 39 3.440780 2 C s
340 -3.126569 13 C px 427 -2.973372 16 C px
Vector 481 Occ=0.000000D+00 E= 3.807985D+00
MO Center= 1.1D+00, 6.5D-02, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.372386 15 C s 223 3.983424 9 O s
252 -3.894890 10 C s 194 3.396333 8 C s
583 -3.303160 23 H s 300 3.280610 11 C dzz
593 3.243617 24 H s 268 -3.073382 10 C dxz
324 -3.075396 12 C dxx 326 2.820176 12 C dxz
Vector 482 Occ=0.000000D+00 E= 3.815712D+00
MO Center= 7.6D-01, 6.7D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.626824 11 C s 252 -6.901159 10 C s
339 6.237518 13 C s 397 6.063468 15 C s
310 -5.833410 12 C s 368 -5.820014 14 C s
166 5.720199 7 C px 284 3.909634 11 C pz
253 -3.860058 10 C px 314 -3.619543 12 C s
Vector 483 Occ=0.000000D+00 E= 3.835383D+00
MO Center= -1.2D+00, -1.6D-01, 5.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 5.916530 7 C px 426 -5.374518 16 C s
136 4.604636 6 C s 195 -4.310623 8 C px
39 -3.015753 2 C s 223 2.873709 9 O s
227 2.631100 9 O s 168 2.436932 7 C pz
429 2.377841 16 C pz 427 2.014552 16 C px
Vector 484 Occ=0.000000D+00 E= 3.850210D+00
MO Center= 2.2D+00, 7.8D-01, 1.5D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.298169 8 C s 383 -1.455415 14 C dxy
426 1.418089 16 C s 398 1.275231 15 C px
39 -1.249371 2 C s 252 -1.189733 10 C s
415 -1.152183 15 C dyz 97 -1.094195 4 C s
429 -1.033967 16 C pz 270 -1.016678 10 C dyz
Vector 485 Occ=0.000000D+00 E= 3.853059D+00
MO Center= 3.0D-01, -2.6D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 6.958993 13 C s 397 6.451253 15 C s
368 -6.146592 14 C s 310 -4.985783 12 C s
281 4.921406 11 C s 314 -4.706632 12 C s
256 3.908487 10 C s 326 3.271608 12 C dxz
168 -3.206979 7 C pz 166 -3.176497 7 C px
Vector 486 Occ=0.000000D+00 E= 3.861635D+00
MO Center= -1.0D+00, -2.1D-01, -6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.856386 2 C s 68 -3.851546 3 C s
199 3.678905 8 C px 227 -3.592866 9 O s
343 -3.417433 13 C s 314 3.375568 12 C s
583 -2.929650 23 H s 141 2.859825 6 C px
181 2.844238 7 C dxz 317 2.815050 12 C pz
Vector 487 Occ=0.000000D+00 E= 3.878975D+00
MO Center= -1.4D+00, -4.8D-01, -1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -8.961233 14 C s 281 8.522957 11 C s
397 7.870806 15 C s 339 7.464909 13 C s
310 -6.602021 12 C s 253 -5.238377 10 C px
398 5.177765 15 C px 194 -3.953792 8 C s
371 3.555506 14 C pz 252 -3.500534 10 C s
Vector 488 Occ=0.000000D+00 E= 3.891139D+00
MO Center= -8.3D-02, 2.1D-02, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.772895 8 C s 166 5.980683 7 C px
368 5.009288 14 C s 427 4.946372 16 C px
168 4.636449 7 C pz 339 -4.641263 13 C s
426 -3.869911 16 C s 39 -3.746037 2 C s
310 3.253819 12 C s 195 -2.989697 8 C px
Vector 489 Occ=0.000000D+00 E= 3.907335D+00
MO Center= -2.3D+00, 6.1D-02, 3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.533919 6 C s 426 -4.778728 16 C s
165 -4.675345 7 C s 97 -3.111110 4 C s
39 -2.890774 2 C s 166 2.722298 7 C px
194 2.580518 8 C s 68 2.290110 3 C s
195 -2.273763 8 C px 168 2.179869 7 C pz
Vector 490 Occ=0.000000D+00 E= 3.926729D+00
MO Center= -2.0D-01, 1.3D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 -16.027448 15 C s 252 15.850565 10 C s
368 13.016168 14 C s 281 -10.595895 11 C s
339 -9.994920 13 C s 310 9.143819 12 C s
398 -7.621231 15 C px 371 -6.062886 14 C pz
400 6.063410 15 C pz 255 5.952608 10 C pz
Vector 491 Occ=0.000000D+00 E= 3.938077D+00
MO Center= -5.6D-01, -9.4D-02, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 11.136603 10 C s 397 -10.290843 15 C s
368 6.444031 14 C s 339 -5.216829 13 C s
281 -4.880001 11 C s 310 3.942239 12 C s
168 -3.714690 7 C pz 197 -3.449787 8 C pz
426 3.379144 16 C s 371 -3.203183 14 C pz
Vector 492 Occ=0.000000D+00 E= 3.958812D+00
MO Center= 2.1D+00, 3.3D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 5.599360 16 C s 223 -2.639063 9 O s
137 2.596573 6 C px 165 -2.520819 7 C s
197 -2.375786 8 C pz 168 -2.180941 7 C pz
40 -1.945015 2 C px 398 1.920428 15 C px
152 -1.908850 6 C dxz 413 -1.903182 15 C dxz
Vector 493 Occ=0.000000D+00 E= 3.964867D+00
MO Center= 9.5D-01, 1.2D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 5.944692 16 C s 368 -4.214531 14 C s
398 3.467399 15 C px 223 -3.307265 9 O s
339 3.036648 13 C s 165 -2.890895 7 C s
400 -2.659551 15 C pz 152 -2.494191 6 C dxz
255 -2.452124 10 C pz 281 2.437874 11 C s
Vector 494 Occ=0.000000D+00 E= 3.970410D+00
MO Center= -1.1D+00, -3.3D-01, -2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.527002 14 C s 426 -6.386813 16 C s
194 -5.989499 8 C s 281 -5.587776 11 C s
310 5.605281 12 C s 252 5.411348 10 C s
339 -5.004483 13 C s 397 -4.921138 15 C s
398 -4.894794 15 C px 165 4.397873 7 C s
Vector 495 Occ=0.000000D+00 E= 3.997155D+00
MO Center= 3.1D+00, 5.4D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.826112 10 C s 397 -3.404358 15 C s
368 2.938949 14 C s 281 -2.437890 11 C s
310 2.295732 12 C s 339 -2.269319 13 C s
165 -1.803958 7 C s 194 1.754334 8 C s
371 -1.513674 14 C pz 168 -1.498813 7 C pz
Vector 496 Occ=0.000000D+00 E= 3.999387D+00
MO Center= 1.2D-01, 8.1D-03, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.519017 10 C s 194 5.129406 8 C s
397 -4.497043 15 C s 368 4.385727 14 C s
281 -4.156945 11 C s 165 -4.035027 7 C s
227 -3.498846 9 O s 310 3.494126 12 C s
223 -3.221787 9 O s 426 3.165701 16 C s
Vector 497 Occ=0.000000D+00 E= 4.010194D+00
MO Center= 8.5D-01, 1.8D-01, -9.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.327654 7 C s 400 -5.707496 15 C pz
255 -4.808488 10 C pz 426 -4.674798 16 C s
397 4.596126 15 C s 252 -4.208258 10 C s
429 3.315719 16 C pz 427 2.702166 16 C px
339 2.337420 13 C s 369 -2.316203 14 C px
Vector 498 Occ=0.000000D+00 E= 4.024815D+00
MO Center= 6.0D-01, 2.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.249685 6 C s 310 -3.258943 12 C s
326 -3.112673 12 C dxz 199 3.084463 8 C px
593 -2.779852 24 H s 339 2.399564 13 C s
257 2.347041 10 C px 343 -2.323715 13 C s
346 2.210430 13 C pz 166 1.999738 7 C px
Vector 499 Occ=0.000000D+00 E= 4.026601D+00
MO Center= 3.9D+00, 5.3D-01, -1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 1.300026 16 C s 166 -1.105120 7 C px
429 -1.008792 16 C pz 136 -0.959783 6 C s
403 -0.820887 15 C py 587 -0.705089 23 H py
600 -0.706385 24 H py 597 0.701134 24 H py
299 0.696679 11 C dyz 257 -0.665008 10 C px
Vector 500 Occ=0.000000D+00 E= 4.037556D+00
MO Center= -1.8D+00, -4.4D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.734723 4 C s 197 -2.684280 8 C pz
223 -2.543272 9 O s 137 2.412145 6 C px
168 -2.423890 7 C pz 152 -1.599959 6 C dxz
398 1.512694 15 C px 179 -1.468176 7 C dxx
593 1.454114 24 H s 306 -1.359418 12 C s
Vector 501 Occ=0.000000D+00 E= 4.066699D+00
MO Center= -9.7D-01, -6.4D-01, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.116072 7 C s 197 -3.999484 8 C pz
168 -3.174028 7 C pz 426 -2.431312 16 C s
252 2.289938 10 C s 573 2.247839 22 H s
227 -2.177379 9 O s 310 2.031199 12 C s
339 -2.038717 13 C s 64 -2.010534 3 C s
Vector 502 Occ=0.000000D+00 E= 4.069815D+00
MO Center= 7.5D-01, -2.7D-03, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.835831 12 C s 593 3.687598 24 H s
306 -3.411281 12 C s 184 -3.242655 7 C dzz
194 -2.989976 8 C s 324 -2.781705 12 C dxx
190 2.661016 8 C s 314 -2.662507 12 C s
426 2.290542 16 C s 326 2.241620 12 C dxz
Vector 503 Occ=0.000000D+00 E= 4.075686D+00
MO Center= 6.6D-01, 1.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 8.569070 15 C s 368 -5.908041 14 C s
252 -5.514028 10 C s 165 5.014144 7 C s
339 4.877316 13 C s 223 -3.292303 9 O s
400 -3.237931 15 C pz 310 -3.126907 12 C s
398 2.932009 15 C px 255 -2.869241 10 C pz
Vector 504 Occ=0.000000D+00 E= 4.083175D+00
MO Center= -9.6D-01, -3.9D-01, -2.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -6.976815 7 C s 39 6.634844 2 C s
197 4.767074 8 C pz 168 4.430361 7 C pz
368 -4.297917 14 C s 314 4.141326 12 C s
40 3.761179 2 C px 256 -3.665305 10 C s
97 3.587132 4 C s 429 -3.583968 16 C pz
Vector 505 Occ=0.000000D+00 E= 4.093544D+00
MO Center= 3.1D-01, -9.9D-02, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 8.766641 15 C s 368 -5.223987 14 C s
310 -4.440479 12 C s 252 -4.143927 10 C s
281 4.032021 11 C s 593 -3.439436 24 H s
398 2.936641 15 C px 300 -2.836027 11 C dzz
324 2.792253 12 C dxx 583 2.742678 23 H s
Vector 506 Occ=0.000000D+00 E= 4.144175D+00
MO Center= 5.4D-01, 8.1D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.135918 7 C s 281 4.128962 11 C s
355 4.002292 13 C dxz 603 -3.518071 25 H s
136 -3.222839 6 C s 194 -2.961380 8 C s
199 2.879714 8 C px 39 2.777797 2 C s
179 -2.701105 7 C dxx 368 -2.670791 14 C s
Vector 507 Occ=0.000000D+00 E= 4.149702D+00
MO Center= 4.2D-01, 1.0D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.224936 11 C s 397 7.100652 15 C s
310 -6.738038 12 C s 252 -4.212740 10 C s
136 4.107565 6 C s 300 -3.626223 11 C dzz
368 -3.618979 14 C s 583 3.573006 23 H s
426 -3.488644 16 C s 194 3.378323 8 C s
Vector 508 Occ=0.000000D+00 E= 4.156056D+00
MO Center= 6.5D-01, -2.3D-01, -8.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 7.911701 12 C s 339 -6.920936 13 C s
281 -5.971540 11 C s 252 4.574182 10 C s
194 4.400618 8 C s 165 -4.164362 7 C s
368 4.176844 14 C s 397 -4.167608 15 C s
335 3.808492 13 C s 39 -3.512186 2 C s
Vector 509 Occ=0.000000D+00 E= 4.174058D+00
MO Center= 1.4D-01, 1.5D-02, -6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.665932 7 C s 339 4.315229 13 C s
136 -4.189186 6 C s 68 -3.692375 3 C s
426 -3.700228 16 C s 179 -2.976860 7 C dxx
397 2.909124 15 C s 603 2.872534 25 H s
161 -2.851114 7 C s 368 -2.806591 14 C s
Vector 510 Occ=0.000000D+00 E= 4.183889D+00
MO Center= -1.5D+00, -3.8D-01, -8.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.632075 13 C s 136 7.277255 6 C s
310 -6.694006 12 C s 368 -5.454927 14 C s
281 5.248715 11 C s 165 -5.146946 7 C s
39 -4.940741 2 C s 252 -4.123857 10 C s
166 3.444727 7 C px 194 3.261673 8 C s
Vector 511 Occ=0.000000D+00 E= 4.198602D+00
MO Center= -9.3D-01, -2.8D-01, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 7.317051 12 C s 339 -6.402342 13 C s
194 -6.299008 8 C s 281 -6.268501 11 C s
39 4.981950 2 C s 368 3.726882 14 C s
277 2.959752 11 C s 335 2.382240 13 C s
311 -2.360819 12 C px 306 -2.311024 12 C s
Vector 512 Occ=0.000000D+00 E= 4.217711D+00
MO Center= -2.3D-01, 1.5D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.058408 6 C s 97 -4.480443 4 C s
165 -3.748654 7 C s 168 -3.622125 7 C pz
181 -3.562733 7 C dxz 397 3.470980 15 C s
368 -3.306902 14 C s 210 -3.163889 8 C dxz
223 -3.147757 9 O s 166 2.869923 7 C px
Vector 513 Occ=0.000000D+00 E= 4.241984D+00
MO Center= -2.0D-01, -8.4D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -6.703052 8 C s 165 6.203317 7 C s
39 4.747760 2 C s 68 -4.180729 3 C s
413 -2.822054 15 C dxz 368 2.753802 14 C s
393 2.558868 15 C s 268 -2.405013 10 C dxz
199 -2.376503 8 C px 593 2.342247 24 H s
Vector 514 Occ=0.000000D+00 E= 4.262019D+00
MO Center= -1.1D+00, -7.7D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.667625 2 C s 194 -4.547704 8 C s
68 -3.875052 3 C s 136 -2.858713 6 C s
139 2.851385 6 C pz 165 2.825596 7 C s
97 2.779232 4 C s 166 -2.775141 7 C px
42 2.605382 2 C pz 426 2.459009 16 C s
Vector 515 Occ=0.000000D+00 E= 4.264566D+00
MO Center= -3.1D+00, -3.1D-01, 5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.113527 4 C s 71 -3.467796 3 C pz
136 -2.743265 6 C s 40 2.527482 2 C px
99 -2.068088 4 C py 170 1.802507 7 C px
68 -1.792103 3 C s 100 -1.800036 4 C pz
339 1.789168 13 C s 72 1.621516 3 C s
Vector 516 Occ=0.000000D+00 E= 4.275603D+00
MO Center= -5.4D-01, -2.4D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.495965 2 C s 68 -6.871330 3 C s
310 3.559813 12 C s 252 3.202384 10 C s
281 -2.743056 11 C s 326 -2.666193 12 C dxz
184 2.383680 7 C dzz 368 -2.310105 14 C s
165 -2.235269 7 C s 300 -2.230955 11 C dzz
Vector 517 Occ=0.000000D+00 E= 4.291701D+00
MO Center= 1.6D-02, 4.1D-02, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.184289 8 C s 39 -5.566540 2 C s
314 -4.205154 12 C s 136 -4.025362 6 C s
168 3.830452 7 C pz 281 -3.734696 11 C s
68 3.374391 3 C s 197 3.277201 8 C pz
256 3.226489 10 C s 199 -2.892635 8 C px
Vector 518 Occ=0.000000D+00 E= 4.300004D+00
MO Center= -2.3D-01, -1.4D-01, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.107446 8 C s 252 6.841083 10 C s
39 -4.953142 2 C s 310 4.183762 12 C s
339 -3.901061 13 C s 165 3.244238 7 C s
484 3.245349 18 O s 426 -3.141833 16 C s
136 -3.112334 6 C s 440 -2.989858 16 C dxx
Vector 519 Occ=0.000000D+00 E= 4.305037D+00
MO Center= -8.1D-02, 2.4D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.062223 14 C s 339 -4.038441 13 C s
137 -3.866538 6 C px 168 3.700419 7 C pz
624 3.666964 27 H s 166 -3.162792 7 C px
252 -3.159535 10 C s 197 2.847116 8 C pz
413 2.712285 15 C dxz 513 -2.681250 19 O s
Vector 520 Occ=0.000000D+00 E= 4.318423D+00
MO Center= 1.0D+00, -6.8D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.578276 4 C s 282 4.358175 11 C px
313 3.920925 12 C pz 40 3.873445 2 C px
342 3.747823 13 C pz 39 -3.372379 2 C s
165 -3.218441 7 C s 194 3.136630 8 C s
339 -2.973982 13 C s 69 2.480168 3 C px
Vector 521 Occ=0.000000D+00 E= 4.324256D+00
MO Center= -5.1D-01, 4.5D-03, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.103698 4 C s 252 -6.825006 10 C s
194 -6.234605 8 C s 281 4.336628 11 C s
68 -4.183593 3 C s 136 -4.189755 6 C s
165 4.031546 7 C s 168 -3.201591 7 C pz
314 3.015952 12 C s 39 2.925934 2 C s
Vector 522 Occ=0.000000D+00 E= 4.339076D+00
MO Center= 1.0D+00, 3.4D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 6.904959 15 C s 426 -5.300664 16 C s
314 -4.430912 12 C s 255 -3.925485 10 C pz
68 -3.446502 3 C s 166 3.391587 7 C px
137 3.309278 6 C px 223 -3.245262 9 O s
517 3.090030 19 O s 141 -2.983268 6 C px
Vector 523 Occ=0.000000D+00 E= 4.348205D+00
MO Center= 4.6D-01, 3.1D-01, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.864591 6 C s 166 4.551191 7 C px
137 4.162328 6 C px 281 -3.964278 11 C s
343 -3.849346 13 C s 165 -3.295939 7 C s
413 3.210941 15 C dxz 257 3.152845 10 C px
346 2.819031 13 C pz 369 2.806997 14 C px
Vector 524 Occ=0.000000D+00 E= 4.360223D+00
MO Center= 1.5D+00, 3.3D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.481900 10 C s 369 5.090520 14 C px
400 4.070087 15 C pz 223 -3.505221 9 O s
583 3.507583 23 H s 281 -3.445577 11 C s
194 -3.225410 8 C s 300 -3.133228 11 C dzz
342 -2.983357 13 C pz 136 -2.690128 6 C s
Vector 525 Occ=0.000000D+00 E= 4.373611D+00
MO Center= 2.8D-02, -1.3D-02, -6.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.266571 14 C s 181 4.914985 7 C dxz
398 -4.032215 15 C px 339 -3.674195 13 C s
440 -3.087406 16 C dxx 369 -2.967618 14 C px
210 2.919901 8 C dxz 165 2.607547 7 C s
253 2.494871 10 C px 422 -2.369864 16 C s
Vector 526 Occ=0.000000D+00 E= 4.395127D+00
MO Center= 3.1D-02, -5.5D-02, 7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.265359 8 C s 314 -3.857625 12 C s
343 -3.782978 13 C s 165 -3.569617 7 C s
285 3.383102 11 C s 256 3.344731 10 C s
286 3.185857 11 C px 277 3.093251 11 C s
35 -3.064584 2 C s 411 2.848558 15 C dxx
Vector 527 Occ=0.000000D+00 E= 4.410715D+00
MO Center= 3.5D-03, 1.7D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.184356 14 C px 400 5.428826 15 C pz
97 5.217849 4 C s 181 5.166454 7 C dxz
194 -4.843194 8 C s 255 4.373463 10 C pz
282 -4.027811 11 C px 342 -3.978326 13 C pz
168 -3.853307 7 C pz 285 3.408280 11 C s
Vector 528 Occ=0.000000D+00 E= 4.433512D+00
MO Center= 6.5D-01, -5.1D-02, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 7.237615 10 C pz 400 6.782968 15 C pz
39 -5.471120 2 C s 282 -5.343052 11 C px
223 4.918808 9 O s 68 4.893397 3 C s
369 4.491563 14 C px 165 -4.342797 7 C s
313 -4.004808 12 C pz 397 -3.927621 15 C s
Vector 529 Occ=0.000000D+00 E= 4.453364D+00
MO Center= -5.1D-02, -1.8D-01, -1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.866325 8 C s 400 6.199345 15 C pz
426 -5.201971 16 C s 252 4.749395 10 C s
97 -4.176460 4 C s 255 3.874252 10 C pz
39 -3.500594 2 C s 190 -3.385558 8 C s
369 3.313402 14 C px 397 -3.183670 15 C s
Vector 530 Occ=0.000000D+00 E= 4.581864D+00
MO Center= 7.1D-01, -5.2D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 4.908245 24 H s 136 -4.195519 6 C s
181 4.017774 7 C dxz 397 -3.980365 15 C s
368 3.929074 14 C s 252 3.823615 10 C s
53 -3.747729 2 C dxx 326 3.591710 12 C dxz
213 3.409908 8 C dzz 324 -3.260868 12 C dxx
Vector 531 Occ=0.000000D+00 E= 4.601293D+00
MO Center= 6.8D-01, -3.3D-02, -2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 6.481281 15 C s 310 -4.671224 12 C s
400 -4.533471 15 C pz 252 -4.241809 10 C s
255 -4.172520 10 C pz 413 -4.056507 15 C dxz
68 3.960810 3 C s 165 -3.206765 7 C s
339 3.201269 13 C s 382 3.174926 14 C dxx
Vector 532 Occ=0.000000D+00 E= 4.664872D+00
MO Center= 8.9D-01, 2.9D-02, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 7.592856 15 C dxz 268 6.664076 10 C dxz
382 -5.940857 14 C dxx 281 -5.876356 11 C s
368 5.580270 14 C s 277 5.117966 11 C s
295 5.133654 11 C dxx 306 -4.946614 12 C s
335 4.801650 13 C s 364 -4.751235 14 C s
Vector 533 Occ=0.000000D+00 E= 4.693486D+00
MO Center= -1.1D+00, -4.3D-01, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.868529 11 C s 368 -4.038216 14 C s
339 3.937111 13 C s 277 -3.278552 11 C s
252 -3.046322 10 C s 295 -3.011302 11 C dxx
136 -2.939438 6 C s 335 -2.913930 13 C s
306 2.863423 12 C s 382 2.840386 14 C dxx
Vector 534 Occ=0.000000D+00 E= 4.730264D+00
MO Center= 1.2D+00, 1.1D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.601437 7 C s 268 3.079568 10 C dxz
339 -3.012222 13 C s 223 -2.943706 9 O s
281 -2.367746 11 C s 210 -2.215176 8 C dxz
368 2.188596 14 C s 181 -1.948160 7 C dxz
413 1.952805 15 C dxz 382 -1.784719 14 C dxx
Vector 535 Occ=0.000000D+00 E= 4.788010D+00
MO Center= 2.7D+00, 5.0D-01, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.654732 10 C s 339 -4.745765 13 C s
583 -4.025594 23 H s 355 -3.182984 13 C dxz
603 3.011191 25 H s 300 2.984253 11 C dzz
248 -2.613557 10 C s 368 -2.340891 14 C s
400 2.282979 15 C pz 271 -2.009295 10 C dzz
Vector 536 Occ=0.000000D+00 E= 4.874950D+00
MO Center= 7.7D-01, -5.6D-02, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.563571 10 C s 426 2.197973 16 C s
314 2.157557 12 C s 248 -2.100754 10 C s
194 -2.078975 8 C s 364 -1.953891 14 C s
310 1.928735 12 C s 413 1.856262 15 C dxz
593 1.791259 24 H s 442 -1.687150 16 C dxz
Vector 537 Occ=0.000000D+00 E= 4.981077D+00
MO Center= -1.5D+00, -6.8D-01, -6.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.879349 8 C s 133 1.912298 6 C px
39 1.550591 2 C s 152 -1.511869 6 C dxz
252 1.416236 10 C s 35 -1.383653 2 C s
75 -1.348129 3 C pz 162 1.347284 7 C px
136 -1.194592 6 C s 574 -1.186274 22 H s
Vector 538 Occ=0.000000D+00 E= 5.029663D+00
MO Center= 1.5D+00, 2.8D-01, 3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.071005 7 C s 168 -2.071476 7 C pz
197 -1.884334 8 C pz 194 -1.657002 8 C s
68 -1.176493 3 C s 221 -1.075266 9 O py
40 -1.019763 2 C px 482 1.018623 18 O py
225 0.982539 9 O py 314 0.938733 12 C s
Vector 539 Occ=0.000000D+00 E= 5.042692D+00
MO Center= 1.6D+00, 3.4D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.683689 7 C pz 197 1.535950 8 C pz
403 1.339817 15 C py 165 -1.295935 7 C s
482 1.104904 18 O py 374 -1.086174 14 C py
72 -0.947028 3 C s 221 0.948803 9 O py
194 0.900104 8 C s 478 -0.878505 18 O py
Vector 540 Occ=0.000000D+00 E= 5.062348D+00
MO Center= -2.1D+00, -7.8D-03, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.917923 3 C s 511 1.341685 19 O py
97 -1.091647 4 C s 314 -1.087034 12 C s
142 -1.063884 6 C py 507 -1.067439 19 O py
515 -0.974704 19 O py 40 0.829405 2 C px
69 0.769937 3 C px 64 -0.686344 3 C s
Vector 541 Occ=0.000000D+00 E= 5.073174D+00
MO Center= -1.2D+00, -1.1D+00, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.443405 8 C s 136 2.392844 6 C s
39 -1.840139 2 C s 45 1.632056 2 C py
97 -1.360936 4 C s 256 -1.314268 10 C s
314 1.280691 12 C s 8 -1.197845 1 O py
197 -1.151392 8 C pz 200 -1.109596 8 C py
Vector 542 Occ=0.000000D+00 E= 5.085896D+00
MO Center= -2.6D-01, 3.8D-01, 2.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.708715 4 C s 453 1.415945 17 O py
194 -1.403179 8 C s 432 -1.209997 16 C py
68 -1.194977 3 C s 39 1.119758 2 C s
449 -1.124497 17 O py 457 -1.001699 17 O py
314 0.815835 12 C s 104 0.766027 4 C pz
Vector 543 Occ=0.000000D+00 E= 5.098808D+00
MO Center= 7.3D-01, -6.7D-02, -6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.275144 4 C s 253 1.789509 10 C px
136 -1.773951 6 C s 431 1.768996 16 C px
170 -1.693972 7 C px 413 1.655027 15 C dxz
281 -1.579926 11 C s 39 1.559321 2 C s
271 -1.499534 10 C dzz 423 1.501172 16 C px
Vector 544 Occ=0.000000D+00 E= 5.119926D+00
MO Center= 2.3D+00, 4.4D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 1.799750 15 C pz 413 1.717568 15 C dxz
384 -1.683018 14 C dxz 97 1.619316 4 C s
369 1.580035 14 C px 397 -1.559599 15 C s
255 1.490292 10 C pz 402 -1.487709 15 C px
227 1.475642 9 O s 326 -1.446195 12 C dxz
Vector 545 Occ=0.000000D+00 E= 5.167774D+00
MO Center= -2.7D+00, 5.0D-01, 3.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.954223 4 C s 181 -1.872538 7 C dxz
102 -1.476734 4 C px 413 -1.342724 15 C dxz
281 1.197454 11 C s 162 -1.190634 7 C px
423 -1.194276 16 C px 93 -1.120212 4 C s
120 -1.056038 5 H s 133 -1.053856 6 C px
Vector 546 Occ=0.000000D+00 E= 5.180404D+00
MO Center= -2.4D+00, -3.7D-01, -9.6D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 3.549012 7 C dxz 84 -2.299501 3 C dxz
165 1.994461 7 C s 314 1.849173 12 C s
199 1.780496 8 C px 150 1.728483 6 C dxx
210 1.668859 8 C dxz 256 -1.547682 10 C s
73 1.539354 3 C px 197 -1.484295 8 C pz
Vector 547 Occ=0.000000D+00 E= 5.200115D+00
MO Center= 3.3D+00, 4.4D-01, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 4.267461 12 C dxz 300 4.027287 11 C dzz
593 3.948853 24 H s 324 -3.735663 12 C dxx
355 3.258388 13 C dxz 583 -3.070795 23 H s
306 -2.930026 12 C s 603 -2.441660 25 H s
277 2.278968 11 C s 398 2.209660 15 C px
Vector 548 Occ=0.000000D+00 E= 5.216893D+00
MO Center= -1.1D+00, -7.0D-01, -8.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.987356 2 C dxz 36 2.691676 2 C px
40 2.297305 2 C px 210 -2.218667 8 C dxz
193 2.148544 8 C pz 65 2.037709 3 C px
195 1.879194 8 C px 164 1.747080 7 C pz
166 -1.690171 7 C px 314 1.677955 12 C s
Vector 549 Occ=0.000000D+00 E= 5.298201D+00
MO Center= 2.5D+00, 4.2D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 4.338088 15 C dxz 268 3.402931 10 C dxz
384 -2.980931 14 C dxz 365 2.870061 14 C px
278 -2.585426 11 C px 297 -2.503044 11 C dxz
309 -2.059395 12 C pz 338 -2.019954 13 C pz
194 -1.979445 8 C s 324 1.899567 12 C dxx
Vector 550 Occ=0.000000D+00 E= 5.460102D+00
MO Center= -3.9D+00, 5.8D-01, -2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.868799 4 C s 141 -2.410541 6 C px
426 -2.367693 16 C s 104 -2.025788 4 C pz
166 1.850804 7 C px 429 1.728547 16 C pz
542 -1.593665 20 O s 68 -1.449437 3 C s
397 1.356409 15 C s 93 -1.338165 4 C s
Vector 551 Occ=0.000000D+00 E= 5.549353D+00
MO Center= 1.9D-01, 3.5D-01, 1.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 6.125625 16 C px 168 4.922596 7 C pz
442 -3.917752 16 C dxz 400 -3.207454 15 C pz
166 2.920213 7 C px 398 2.933469 15 C px
416 2.411605 15 C dzz 170 2.369451 7 C px
397 -2.359161 15 C s 197 2.268495 8 C pz
Vector 552 Occ=0.000000D+00 E= 5.668814D+00
MO Center= -3.4D-01, -5.6D-01, -1.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 3.746713 16 C s 166 -2.887807 7 C px
400 2.678068 15 C pz 398 2.639356 15 C px
281 2.321822 11 C s 253 -2.169137 10 C px
194 2.147664 8 C s 429 -2.127887 16 C pz
255 2.049592 10 C pz 369 2.018781 14 C px
Vector 553 Occ=0.000000D+00 E= 5.778598D+00
MO Center= -1.1D+00, -7.0D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.199562 8 C s 168 4.217045 7 C pz
195 -3.574810 8 C px 39 -3.441072 2 C s
42 -3.324376 2 C pz 68 3.055497 3 C s
197 2.810120 8 C pz 165 -2.591447 7 C s
426 -2.449011 16 C s 227 2.422735 9 O s
Vector 554 Occ=0.000000D+00 E= 5.805513D+00
MO Center= 2.2D+00, 8.4D-01, 1.9D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 4.601684 15 C s 398 3.861128 15 C px
252 -3.700445 10 C s 371 3.569243 14 C pz
368 -2.966085 14 C s 339 2.718285 13 C s
400 -2.413686 15 C pz 253 -2.120092 10 C px
281 1.969520 11 C s 387 -1.948444 14 C dzz
Vector 555 Occ=0.000000D+00 E= 5.851363D+00
MO Center= -1.1D+00, -3.2D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.986735 2 C s 168 3.698898 7 C pz
166 -3.068606 7 C px 136 -3.006272 6 C s
281 2.828733 11 C s 195 2.810034 8 C px
137 -2.792572 6 C px 197 2.433726 8 C pz
252 -2.331303 10 C s 398 2.296801 15 C px
Vector 556 Occ=0.000000D+00 E= 5.978236D+00
MO Center= -4.0D+00, 7.9D-01, -9.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
633 -1.692559 28 H s 100 1.630976 4 C pz
541 1.628379 20 O pz 104 -1.485003 4 C pz
136 1.468750 6 C s 103 -1.341717 4 C py
141 -1.279297 6 C px 39 1.262881 2 C s
73 1.249825 3 C px 75 -1.108463 3 C pz
Vector 557 Occ=0.000000D+00 E= 6.102688D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.390678 8 C pz 40 2.063182 2 C px
166 -2.006071 7 C px 136 -1.881199 6 C s
9 1.680066 1 O pz 39 1.591388 2 C s
68 1.579412 3 C s 55 1.411648 2 C dxz
268 1.398986 10 C dxz 397 -1.402262 15 C s
Vector 558 Occ=0.000000D+00 E= 6.136146D+00
MO Center= -1.8D+00, 5.1D-02, 1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.008292 7 C s 181 1.742574 7 C dxz
426 1.678966 16 C s 624 -1.655440 27 H s
512 -1.579678 19 O pz 427 1.562699 16 C px
400 -1.496887 15 C pz 152 1.432082 6 C dxz
422 -1.380434 16 C s 398 1.251535 15 C px
Vector 559 Occ=0.000000D+00 E= 6.205586D+00
MO Center= 2.2D+00, 7.7D-01, 1.7D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.702981 13 C s 397 3.619145 15 C s
194 3.504988 8 C s 39 -3.248902 2 C s
413 -3.220842 15 C dxz 400 -3.117295 15 C pz
252 -2.828935 10 C s 382 2.758181 14 C dxx
165 -2.598559 7 C s 355 2.547327 13 C dxz
Vector 560 Occ=0.000000D+00 E= 6.259113D+00
MO Center= 8.1D-01, -1.3D-01, -7.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.808685 7 C s 39 4.402861 2 C s
281 -3.798979 11 C s 368 3.643094 14 C s
398 -3.485256 15 C px 136 -3.238750 6 C s
68 -2.935200 3 C s 253 2.875557 10 C px
268 2.850775 10 C dxz 210 2.811781 8 C dxz
Vector 561 Occ=0.000000D+00 E= 6.339991D+00
MO Center= 1.5D-01, 3.9D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 3.914283 15 C dxz 368 3.430594 14 C s
429 3.221632 16 C pz 181 -3.172577 7 C dxz
426 -3.002498 16 C s 136 2.971857 6 C s
425 -2.835831 16 C pz 445 -2.822679 16 C dzz
398 -2.678735 15 C px 268 2.504417 10 C dxz
Vector 562 Occ=0.000000D+00 E= 6.804279D+00
MO Center= -5.2D-01, 3.3D-01, 2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 1.523274 17 O dxy 522 0.957424 19 O dxy
470 -0.793564 17 O dxy 166 -0.522360 7 C px
528 -0.516346 19 O dxy 136 -0.437589 6 C s
441 0.399065 16 C dxy 426 0.333561 16 C s
465 -0.312097 17 O dxz 466 0.304490 17 O dyy
Vector 563 Occ=0.000000D+00 E= 6.885009D+00
MO Center= 2.6D+00, 9.9D-01, 2.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
493 1.659406 18 O dxy 499 -1.014104 18 O dxy
492 -0.454483 18 O dxx 495 0.424498 18 O dyy
383 0.422295 14 C dxy 235 -0.397739 9 O dyz
168 -0.387887 7 C pz 197 -0.388211 8 C pz
494 -0.358897 18 O dxz 39 -0.310072 2 C s
Vector 564 Occ=0.000000D+00 E= 6.927315D+00
MO Center= 6.6D-02, -5.8D-01, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.209996 9 O dyz 197 0.899533 8 C pz
39 0.806207 2 C s 22 0.794419 1 O dyz
241 -0.790679 9 O dyz 168 0.767942 7 C pz
165 -0.682223 7 C s 28 -0.512806 1 O dyz
40 0.479641 2 C px 232 -0.480191 9 O dxy
Vector 565 Occ=0.000000D+00 E= 6.939608D+00
MO Center= -2.2D+00, -5.7D-01, -1.6D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.600854 7 C s 197 -1.494338 8 C pz
168 -1.401698 7 C pz 19 1.305751 1 O dxy
39 -1.132369 2 C s 256 1.079939 10 C s
314 -1.020095 12 C s 40 -0.998053 2 C px
139 0.923918 6 C pz 552 -0.880714 20 O dxz
Vector 566 Occ=0.000000D+00 E= 6.944218D+00
MO Center= 2.4D+00, 9.1D-01, 2.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
496 1.661960 18 O dyz 502 -1.102626 18 O dyz
168 0.708927 7 C pz 197 0.684767 8 C pz
386 -0.641711 14 C dyz 165 -0.506006 7 C s
494 -0.467183 18 O dxz 495 0.418072 18 O dyy
40 0.397781 2 C px 235 0.393833 9 O dyz
Vector 567 Occ=0.000000D+00 E= 6.955056D+00
MO Center= -2.4D+00, -1.7D-01, -7.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.778194 6 C s 168 -1.551542 7 C pz
197 -1.443223 8 C pz 40 -1.390022 2 C px
137 0.988819 6 C px 181 -0.937049 7 C dxz
68 -0.925072 3 C s 19 0.913777 1 O dxy
69 -0.860782 3 C px 166 0.851217 7 C px
Vector 568 Occ=0.000000D+00 E= 6.966071D+00
MO Center= -1.4D+00, -1.1D-01, 1.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
522 1.210341 19 O dxy 464 -0.811170 17 O dxy
528 -0.774494 19 O dxy 97 -0.641524 4 C s
525 0.588911 19 O dyz 470 0.486016 17 O dxy
141 0.480842 6 C px 19 0.437209 1 O dxy
93 0.419402 4 C s 165 0.409147 7 C s
Vector 569 Occ=0.000000D+00 E= 6.983938D+00
MO Center= -1.3D+00, -3.9D-01, 9.5D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
525 1.166179 19 O dyz 531 -0.787950 19 O dyz
22 0.655823 1 O dyz 118 0.647186 5 H s
197 0.631030 8 C pz 235 -0.598670 9 O dyz
68 0.570727 3 C s 168 0.532052 7 C pz
165 -0.528761 7 C s 467 0.526177 17 O dyz
Vector 570 Occ=0.000000D+00 E= 6.986149D+00
MO Center= -2.1D+00, -3.1D-01, -6.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.840650 8 C s 136 1.535296 6 C s
97 -1.365534 4 C s 40 -1.046920 2 C px
165 -0.895491 7 C s 525 0.886031 19 O dyz
522 -0.823213 19 O dxy 166 0.799147 7 C px
552 0.776056 20 O dxz 19 0.707053 1 O dxy
Vector 571 Occ=0.000000D+00 E= 7.059374D+00
MO Center= -2.0D+00, 3.5D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 -1.151599 16 C s 39 1.086706 2 C s
136 1.091961 6 C s 68 -1.075224 3 C s
467 0.839027 17 O dyz 166 0.796554 7 C px
552 0.770097 20 O dxz 397 0.755796 15 C s
97 0.722318 4 C s 98 0.651350 4 C px
Vector 572 Occ=0.000000D+00 E= 7.068719D+00
MO Center= -3.6D-01, 1.8D-01, 9.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
467 1.391090 17 O dyz 426 1.046454 16 C s
473 -1.031022 17 O dyz 166 -0.886512 7 C px
232 -0.833661 9 O dxy 444 -0.749296 16 C dyz
181 0.643426 7 C dxz 238 0.638495 9 O dxy
118 -0.590786 5 H s 429 -0.564222 16 C pz
Vector 573 Occ=0.000000D+00 E= 7.089798D+00
MO Center= -1.4D+00, 1.4D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.425458 3 C s 232 1.034704 9 O dxy
39 -0.946037 2 C s 98 -0.799678 4 C px
238 -0.802676 9 O dxy 97 -0.736558 4 C s
212 0.689421 8 C dyz 69 0.614341 3 C px
40 0.587990 2 C px 552 -0.589995 20 O dxz
Vector 574 Occ=0.000000D+00 E= 7.106311D+00
MO Center= -5.6D-01, 3.4D-01, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.567343 7 C dxz 166 1.473233 7 C px
440 -1.362284 16 C dxx 97 1.289054 4 C s
136 1.266284 6 C s 426 -1.266089 16 C s
152 1.258980 6 C dxz 455 1.111928 17 O s
137 1.054988 6 C px 68 -1.004195 3 C s
Vector 575 Occ=0.000000D+00 E= 7.127319D+00
MO Center= -3.7D+00, 6.7D-01, -1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.798168 6 C s 97 -1.949620 4 C s
165 -1.544329 7 C s 542 -1.206840 20 O s
545 -1.086645 20 O pz 554 -1.027275 20 O dyz
633 0.998563 28 H s 139 -0.971295 6 C pz
98 -0.906779 4 C px 166 0.890124 7 C px
Vector 576 Occ=0.000000D+00 E= 7.230227D+00
MO Center= -9.3D-01, -1.3D+00, -2.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.147994 1 O s 194 -3.081057 8 C s
223 2.592145 9 O s 314 -1.747646 12 C s
11 -1.653907 1 O px 55 -1.551594 2 C dxz
166 1.557521 7 C px 426 -1.448267 16 C s
429 1.402610 16 C pz 136 1.378674 6 C s
Vector 577 Occ=0.000000D+00 E= 7.263432D+00
MO Center= -3.6D+00, 6.4D-01, -1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 3.586653 20 O s 141 1.682750 6 C px
551 1.625973 20 O dxy 39 1.377511 2 C s
557 -1.360528 20 O dxy 68 -1.222062 3 C s
99 -1.121401 4 C py 72 1.075542 3 C s
633 -1.023070 28 H s 104 0.992110 4 C pz
Vector 578 Occ=0.000000D+00 E= 7.286144D+00
MO Center= 1.5D+00, 4.1D-01, 9.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.128598 9 O s 484 3.838708 18 O s
136 2.490848 6 C s 429 2.377217 16 C pz
166 2.341520 7 C px 398 -1.850890 15 C px
364 -1.657035 14 C s 485 1.563751 18 O px
384 -1.542914 14 C dxz 226 1.511705 9 O pz
Vector 579 Occ=0.000000D+00 E= 7.299532D+00
MO Center= -1.0D+00, 8.9D-02, 1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 4.032072 19 O s 223 -3.375093 9 O s
97 -2.553864 4 C s 442 -2.078488 16 C dxz
368 -1.772266 14 C s 168 1.729756 7 C pz
514 1.569845 19 O px 398 1.381360 15 C px
429 -1.379052 16 C pz 139 -1.356299 6 C pz
Vector 580 Occ=0.000000D+00 E= 7.312856D+00
MO Center= 9.1D-01, 1.6D-01, 3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.938692 9 O s 484 -3.647788 18 O s
426 -3.164005 16 C s 281 -2.834778 11 C s
253 2.733482 10 C px 398 -2.643175 15 C px
166 2.195826 7 C px 368 2.204139 14 C s
429 2.047792 16 C pz 226 2.011099 9 O pz
Vector 581 Occ=0.000000D+00 E= 7.358065D+00
MO Center= -1.3D+00, -3.0D-01, 7.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 4.259817 19 O s 455 -3.541472 17 O s
10 -3.188199 1 O s 429 2.297950 16 C pz
97 -2.171299 4 C s 139 -1.978750 6 C pz
252 -1.799459 10 C s 397 1.534577 15 C s
458 1.408614 17 O pz 516 -1.355382 19 O pz
Vector 582 Occ=0.000000D+00 E= 7.364888D+00
MO Center= -1.2D+00, -8.5D-01, -1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.278315 1 O s 194 -4.178500 8 C s
39 3.785045 2 C s 68 -3.506649 3 C s
455 -3.466956 17 O s 42 3.018355 2 C pz
429 2.628535 16 C pz 165 2.515004 7 C s
252 -2.390531 10 C s 35 -2.349458 2 C s
Vector 583 Occ=0.000000D+00 E= 7.388586D+00
MO Center= 2.1D+00, 9.2D-01, 2.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.153085 18 O s 339 -3.558077 13 C s
371 -3.243934 14 C pz 252 2.485403 10 C s
513 -2.326680 19 O s 455 -2.282601 17 O s
398 -2.223590 15 C px 384 2.170590 14 C dxz
168 -2.014960 7 C pz 335 2.009812 13 C s
Vector 584 Occ=0.000000D+00 E= 7.413726D+00
MO Center= 2.7D-01, 4.6D-01, 2.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 5.609996 17 O s 397 -4.725193 15 C s
194 4.244544 8 C s 513 4.152122 19 O s
484 4.111331 18 O s 168 4.057232 7 C pz
368 3.320830 14 C s 252 3.210082 10 C s
339 -2.655601 13 C s 97 -2.530301 4 C s
Vector 585 Occ=0.000000D+00 E= 7.490708D+00
MO Center= -3.1D-01, 4.2D-01, 2.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.234663 7 C s 194 2.043617 8 C s
442 1.965450 16 C dxz 152 -1.937937 6 C dxz
426 -1.803895 16 C s 339 -1.680796 13 C s
371 -1.361690 14 C pz 136 -1.351088 6 C s
168 1.302477 7 C pz 456 -1.288912 17 O px
Vector 586 Occ=0.000000D+00 E= 7.510919D+00
MO Center= -3.3D+00, 3.0D-01, -5.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
633 -1.794332 28 H s 97 1.695170 4 C s
314 1.419637 12 C s 165 1.238907 7 C s
544 1.227565 20 O py 554 -1.198031 20 O dyz
560 1.181249 20 O dyz 139 1.090915 6 C pz
252 -1.066393 10 C s 201 -1.057141 8 C pz
Vector 587 Occ=0.000000D+00 E= 7.525125D+00
MO Center= -1.8D+00, -9.2D-01, -2.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.807450 3 C s 42 -2.025815 2 C pz
256 2.002252 10 C s 13 -1.972122 1 O pz
314 -1.919691 12 C s 40 1.658956 2 C px
46 -1.644684 2 C pz 197 1.634474 8 C pz
14 -1.401648 1 O s 165 -1.357905 7 C s
Vector 588 Occ=0.000000D+00 E= 7.536766D+00
MO Center= 7.4D-01, 5.1D-01, 1.9D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 2.539026 13 C s 400 -1.974965 15 C pz
136 -1.925392 6 C s 165 1.899221 7 C s
369 -1.877663 14 C px 371 1.790263 14 C pz
487 1.709858 18 O pz 314 1.512608 12 C s
455 -1.368121 17 O s 166 -1.358049 7 C px
Vector 589 Occ=0.000000D+00 E= 7.604518D+00
MO Center= -1.5D+00, 1.6D-01, 2.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 3.551910 7 C px 137 2.670224 6 C px
426 -2.579060 16 C s 623 2.279567 27 H s
429 2.234695 16 C pz 517 2.167769 19 O s
139 -2.039718 6 C pz 136 1.950148 6 C s
141 -1.943826 6 C px 455 -1.880650 17 O s
Vector 590 Occ=0.000000D+00 E= 7.653099D+00
MO Center= 4.1D-01, -3.4D-01, -1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 4.784999 8 C pz 168 3.922542 7 C pz
252 -3.724115 10 C s 224 -3.684236 9 O px
255 -3.694935 10 C pz 397 3.407491 15 C s
268 3.231328 10 C dxz 400 -2.933520 15 C pz
223 -2.782993 9 O s 239 -2.596619 9 O dxz
Vector 591 Occ=0.000000D+00 E= 7.698863D+00
MO Center= 4.8D-01, -4.2D-01, -1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.869359 9 O s 194 3.519055 8 C s
165 -3.344035 7 C s 195 -3.211265 8 C px
39 -3.088343 2 C s 210 2.769213 8 C dxz
10 -2.703321 1 O s 190 -2.552996 8 C s
42 -2.501383 2 C pz 68 2.446167 3 C s
Vector 592 Occ=0.000000D+00 E= 8.607250D+00
MO Center= 3.2D+00, 6.2D-01, -2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.933957 13 C s 306 3.553037 12 C s
252 3.060883 10 C s 277 3.045576 11 C s
368 2.951050 14 C s 310 2.625103 12 C s
256 2.565809 10 C s 314 -2.537971 12 C s
364 2.516968 14 C s 393 2.307185 15 C s
Vector 593 Occ=0.000000D+00 E= 8.673207D+00
MO Center= -1.3D+00, -5.2D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.924328 7 C s 194 3.285995 8 C s
39 3.114783 2 C s 165 3.087909 7 C s
136 2.892603 6 C s 35 2.785703 2 C s
190 2.660385 8 C s 64 2.631252 3 C s
132 2.564820 6 C s 343 -2.570811 13 C s
Vector 594 Occ=0.000000D+00 E= 8.703982D+00
MO Center= 1.2D+00, 8.0D-02, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 3.175400 15 C s 364 2.843398 14 C s
368 2.727567 14 C s 306 -2.645972 12 C s
39 -2.560376 2 C s 277 -2.493082 11 C s
35 -2.274561 2 C s 64 -2.124590 3 C s
310 -2.123357 12 C s 422 1.662372 16 C s
Vector 595 Occ=0.000000D+00 E= 8.720112D+00
MO Center= -2.8D-01, -2.3D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.193611 7 C s 132 2.811719 6 C s
35 -2.651819 2 C s 64 -2.423080 3 C s
364 -2.393897 14 C s 39 -2.360401 2 C s
136 2.251308 6 C s 277 1.841429 11 C s
393 -1.786708 15 C s 343 1.651867 13 C s
Vector 596 Occ=0.000000D+00 E= 8.742851D+00
MO Center= 2.3D+00, 3.7D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.906417 10 C s 248 3.424952 10 C s
335 -3.275407 13 C s 393 3.064902 15 C s
397 2.607530 15 C s 277 2.522419 11 C s
339 -2.452477 13 C s 266 -2.341614 10 C dxx
271 -2.323487 10 C dzz 314 -2.325177 12 C s
Vector 597 Occ=0.000000D+00 E= 8.826968D+00
MO Center= -1.1D+00, -1.3D-01, 5.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.333429 4 C s 422 -3.940411 16 C s
426 -3.876423 16 C s 93 3.084298 4 C s
132 3.050495 6 C s 437 1.967727 16 C dyy
439 1.974825 16 C dzz 434 1.930136 16 C dxx
445 1.903967 16 C dzz 136 1.825986 6 C s
Vector 598 Occ=0.000000D+00 E= 8.841324D+00
MO Center= -1.1D+00, -3.5D-01, -4.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.294807 4 C s 194 -4.260396 8 C s
422 3.577715 16 C s 64 2.991584 3 C s
426 2.578012 16 C s 93 2.525382 4 C s
190 -2.409309 8 C s 68 2.376386 3 C s
445 -1.861245 16 C dzz 208 1.763646 8 C dxx
Vector 599 Occ=0.000000D+00 E= 8.926915D+00
MO Center= -1.5D+00, -4.8D-01, -4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.481635 4 C s 194 6.319467 8 C s
93 3.238215 4 C s 68 -3.217029 3 C s
190 2.581590 8 C s 397 2.482993 15 C s
39 -2.439238 2 C s 208 -2.200287 8 C dxx
310 2.102327 12 C s 64 -2.091153 3 C s
Vector 600 Occ=0.000000D+00 E= 8.938649D+00
MO Center= 1.4D+00, 2.2D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.682128 15 C s 310 4.199692 12 C s
314 -4.207840 12 C s 252 -4.153354 10 C s
368 -3.407156 14 C s 136 2.963864 6 C s
194 -2.912098 8 C s 306 2.783823 12 C s
72 -2.746181 3 C s 97 -2.736413 4 C s
Vector 601 Occ=0.000000D+00 E= 8.947594D+00
MO Center= 2.8D+00, 5.1D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.220754 10 C s 281 -5.608157 11 C s
339 5.490011 13 C s 368 -5.079957 14 C s
335 2.991855 13 C s 277 -2.616929 11 C s
364 -2.453966 14 C s 248 2.173601 10 C s
300 2.173701 11 C dzz 266 -1.966367 10 C dxx
Vector 602 Occ=0.000000D+00 E= 8.996086D+00
MO Center= -1.2D+00, -5.1D-01, -3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.528184 2 C s 136 5.481817 6 C s
68 -5.219674 3 C s 165 -5.155243 7 C s
314 4.312158 12 C s 256 -3.560541 10 C s
426 3.398699 16 C s 72 2.755210 3 C s
199 2.665618 8 C px 64 -2.484086 3 C s
Vector 603 Occ=0.000000D+00 E= 9.061424D+00
MO Center= 2.0D+00, 2.8D-01, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.628602 10 C s 397 -6.535512 15 C s
368 6.396264 14 C s 310 6.105629 12 C s
339 -6.125121 13 C s 281 -5.661201 11 C s
194 -2.930911 8 C s 39 2.819995 2 C s
68 -2.315769 3 C s 306 2.160684 12 C s
Vector 604 Occ=0.000000D+00 E= 9.094402D+00
MO Center= -7.9D-01, -3.7D-01, -2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.313963 8 C s 165 8.013254 7 C s
39 6.828348 2 C s 136 -5.649000 6 C s
426 -5.290318 16 C s 68 -5.030991 3 C s
397 4.511201 15 C s 97 4.346059 4 C s
252 -3.987448 10 C s 368 -3.374371 14 C s
Vector 605 Occ=0.000000D+00 E= 1.780789D+01
MO Center= -1.2D+00, -1.5D+00, -2.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.358786 1 O s 10 6.666533 1 O s
18 -3.197818 1 O dxx 21 -3.212822 1 O dyy
23 -3.209354 1 O dzz 39 3.133004 2 C s
14 -3.044982 1 O s 27 -2.712868 1 O dyy
29 -2.712784 1 O dzz 24 -2.696586 1 O dxx
Vector 606 Occ=0.000000D+00 E= 1.782775D+01
MO Center= 2.2D+00, 9.0D-01, 2.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 6.932706 18 O s 484 6.542342 18 O s
495 -3.045667 18 O dyy 497 -3.050343 18 O dzz
492 -3.024508 18 O dxx 368 2.601622 14 C s
498 -2.600072 18 O dxx 501 -2.593974 18 O dyy
503 -2.592723 18 O dzz 488 -2.559735 18 O s
Vector 607 Occ=0.000000D+00 E= 1.787010D+01
MO Center= -3.8D+00, 7.0D-01, -5.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
538 7.237685 20 O s 542 6.130641 20 O s
546 -3.836617 20 O s 550 -3.149210 20 O dxx
553 -3.135388 20 O dyy 555 -3.129260 20 O dzz
559 -2.649376 20 O dyy 556 -2.626157 20 O dxx
561 -2.636766 20 O dzz 141 -2.291591 6 C px
Vector 608 Occ=0.000000D+00 E= 1.789102D+01
MO Center= -2.5D+00, 1.1D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 6.974042 19 O s 509 6.914386 19 O s
521 -3.075873 19 O dxx 524 -3.083771 19 O dyy
526 -3.086524 19 O dzz 136 2.985696 6 C s
166 2.759789 7 C px 527 -2.705305 19 O dxx
530 -2.705595 19 O dyy 532 -2.694817 19 O dzz
Vector 609 Occ=0.000000D+00 E= 1.797027D+01
MO Center= 3.5D-01, 5.2D-01, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 8.750960 17 O s 451 6.510303 17 O s
426 4.634510 16 C s 429 -4.354636 16 C pz
398 3.753580 15 C px 368 -3.466660 14 C s
484 -3.153131 18 O s 463 -3.023423 17 O dxx
468 -3.033119 17 O dzz 466 -3.008981 17 O dyy
Vector 610 Occ=0.000000D+00 E= 1.809036D+01
MO Center= 5.5D-01, -3.7D-01, -1.6D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.298940 9 O s 219 6.838552 9 O s
237 -3.357782 9 O dxx 236 -3.321965 9 O dzz
234 -3.290310 9 O dyy 426 -3.292682 16 C s
231 -3.265741 9 O dxx 240 -3.234910 9 O dyy
242 -3.119524 9 O dzz 195 -3.059233 8 C px
Vector 611 Occ=0.000000D+00 E= 3.487996D+01
MO Center= 2.5D+00, 4.3D-01, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.922346 10 C s 368 3.731118 14 C s
310 3.414183 12 C s 335 3.390124 13 C s
227 -3.177672 9 O s 277 2.972192 11 C s
256 2.828155 10 C s 314 -2.833197 12 C s
194 2.704364 8 C s 306 2.694503 12 C s
Vector 612 Occ=0.000000D+00 E= 3.527113D+01
MO Center= -1.2D+00, -5.8D-01, -6.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.957158 4 C s 64 3.693331 3 C s
68 3.534713 3 C s 39 3.437715 2 C s
165 3.363663 7 C s 199 2.684984 8 C px
310 -2.605836 12 C s 60 -2.528767 3 C s
161 2.460633 7 C s 35 2.394461 2 C s
Vector 613 Occ=0.000000D+00 E= 3.578965D+01
MO Center= -9.0D-01, -3.6D-01, -4.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.656583 3 C s 136 -4.523932 6 C s
426 -3.662173 16 C s 64 3.599358 3 C s
194 -3.079298 8 C s 161 -2.721776 7 C s
339 2.716943 13 C s 60 -2.693188 3 C s
393 -2.674662 15 C s 132 -2.359485 6 C s
Vector 614 Occ=0.000000D+00 E= 3.589030D+01
MO Center= 2.5D+00, 4.6D-01, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 5.530746 13 C s 97 -3.924465 4 C s
310 -3.850004 12 C s 252 3.695318 10 C s
335 3.635522 13 C s 397 -3.385075 15 C s
314 3.316076 12 C s 281 -2.984124 11 C s
331 -2.857994 13 C s 353 -2.464704 13 C dxx
Vector 615 Occ=0.000000D+00 E= 3.592789D+01
MO Center= 2.6D+00, 3.9D-01, -6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.917102 14 C s 281 5.599070 11 C s
310 -5.012469 12 C s 314 4.633903 12 C s
397 -3.942064 15 C s 277 3.447958 11 C s
306 -3.067774 12 C s 273 -2.870747 11 C s
72 2.740043 3 C s 256 -2.748618 10 C s
Vector 616 Occ=0.000000D+00 E= 3.613032D+01
MO Center= -2.4D-01, -1.6D-01, -1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.124609 4 C s 314 4.538029 12 C s
194 4.454055 8 C s 68 -4.299874 3 C s
252 3.757842 10 C s 339 3.666423 13 C s
256 -3.540912 10 C s 72 3.455613 3 C s
199 3.077781 8 C px 165 -3.043036 7 C s
Vector 617 Occ=0.000000D+00 E= 3.618757D+01
MO Center= -1.7D+00, -5.9D-01, -5.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.620722 2 C s 97 -6.663763 4 C s
136 3.890961 6 C s 93 -3.294125 4 C s
194 -3.300932 8 C s 35 3.063205 2 C s
89 2.853335 4 C s 31 -2.751764 2 C s
68 -2.584669 3 C s 58 -2.439765 2 C dzz
Vector 618 Occ=0.000000D+00 E= 3.632040D+01
MO Center= 3.4D-01, 8.1D-02, 2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.881538 10 C s 136 -3.890415 6 C s
314 -3.529567 12 C s 132 -3.477990 6 C s
397 3.472436 15 C s 281 -3.451641 11 C s
393 3.436995 15 C s 368 -3.384260 14 C s
194 3.152793 8 C s 128 2.540831 6 C s
Vector 619 Occ=0.000000D+00 E= 3.641321D+01
MO Center= 4.2D-01, -4.0D-02, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.131114 7 C s 252 3.666961 10 C s
136 -3.057119 6 C s 161 2.899142 7 C s
248 2.795650 10 C s 368 -2.718725 14 C s
426 -2.518309 16 C s 157 -2.490428 7 C s
244 -2.359593 10 C s 266 -2.316142 10 C dxx
Vector 620 Occ=0.000000D+00 E= 3.648064D+01
MO Center= 7.8D-01, 2.2D-01, 6.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
397 5.042154 15 C s 422 -4.405828 16 C s
310 -3.418030 12 C s 418 3.291055 16 C s
426 -3.159169 16 C s 398 2.679062 15 C px
445 2.606622 16 C dzz 252 -2.590510 10 C s
393 2.555476 15 C s 281 2.453413 11 C s
Vector 621 Occ=0.000000D+00 E= 3.657454D+01
MO Center= 6.3D-01, -2.2D-02, -3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -4.280624 10 C s 194 4.118153 8 C s
97 -3.651531 4 C s 368 -3.387787 14 C s
39 -3.253726 2 C s 248 -2.894880 10 C s
364 -2.828630 14 C s 190 2.761399 8 C s
136 2.466646 6 C s 335 2.243881 13 C s
Vector 622 Occ=0.000000D+00 E= 3.674617D+01
MO Center= -1.2D-01, -1.8D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.722576 7 C s 136 -2.987557 6 C s
190 2.999344 8 C s 277 -2.537534 11 C s
393 -2.389637 15 C s 161 2.374800 7 C s
68 -2.321915 3 C s 364 2.270593 14 C s
194 2.258626 8 C s 256 2.226513 10 C s
Vector 623 Occ=0.000000D+00 E= 3.698674D+01
MO Center= 2.3D-02, -1.9D-01, -3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.697758 8 C s 426 6.227293 16 C s
165 -5.405890 7 C s 252 5.350714 10 C s
39 -4.626765 2 C s 136 4.516916 6 C s
397 -3.991891 15 C s 368 3.169787 14 C s
68 3.040995 3 C s 227 -2.929191 9 O s
Vector 624 Occ=0.000000D+00 E= 6.763963D+01
MO Center= -1.1D+00, -1.4D+00, -2.6D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.672395 1 O s 6 4.995915 1 O s
2 -4.152138 1 O s 39 3.357724 2 C s
14 -3.259937 1 O s 1 2.579364 1 O s
29 -2.472991 1 O dzz 194 -2.453485 8 C s
24 -2.441231 1 O dxx 27 -2.452262 1 O dyy
Vector 625 Occ=0.000000D+00 E= 6.768890D+01
MO Center= 1.2D+00, 7.5D-01, 2.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 5.463133 18 O s 455 4.461004 17 O s
480 4.015732 18 O s 476 -3.342947 18 O s
397 -2.968488 15 C s 451 2.654039 17 O s
488 -2.371894 18 O s 447 -2.306306 17 O s
429 -2.134997 16 C pz 252 2.121645 10 C s
Vector 626 Occ=0.000000D+00 E= 6.776023D+01
MO Center= -3.6D+00, 7.3D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 6.264932 20 O s 538 5.083343 20 O s
534 -4.179243 20 O s 546 -4.144474 20 O s
533 2.593668 20 O s 141 -2.533554 6 C px
559 -2.465283 20 O dyy 561 -2.459029 20 O dzz
556 -2.438441 20 O dxx 550 -2.292123 20 O dxx
Vector 627 Occ=0.000000D+00 E= 6.805318D+01
MO Center= -2.3D+00, 3.3D-02, 2.2D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 7.675773 19 O s 509 5.060164 19 O s
505 -4.341971 19 O s 136 3.254344 6 C s
166 2.833908 7 C px 527 -2.707359 19 O dxx
532 -2.704094 19 O dzz 504 2.684783 19 O s
530 -2.694759 19 O dyy 139 -2.476926 6 C pz
Vector 628 Occ=0.000000D+00 E= 6.838675D+01
MO Center= 9.4D-01, 6.6D-01, 2.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 8.600682 17 O s 426 5.241427 16 C s
484 -4.830573 18 O s 429 -4.796596 16 C pz
398 4.575596 15 C px 368 -4.475726 14 C s
314 -3.959490 12 C s 451 3.968275 17 O s
447 -3.645677 17 O s 166 -2.943768 7 C px
Vector 629 Occ=0.000000D+00 E= 6.950995D+01
MO Center= 5.3D-01, -3.9D-01, -1.7D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 11.185429 9 O s 219 4.668687 9 O s
215 -4.436930 9 O s 426 -3.714326 16 C s
195 -3.585728 8 C px 165 -3.443048 7 C s
237 -3.350338 9 O dxx 255 3.335666 10 C pz
397 -3.262051 15 C s 240 -3.176169 9 O dyy
center of mass
--------------
x = -0.00422031 y = -0.00124633 z = 0.01289957
moments of inertia (a.u.)
------------------
2899.478533710148 -963.810688125964 -387.761093599575
-963.810688125964 8079.979635728265 -742.171245379704
-387.761093599575 -742.171245379704 6285.215268035145
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -68.000000 -68.000000 135.000000
1 1 0 0 4.603182 2.305762 2.305762 -0.008341
1 0 1 0 0.387322 0.192985 0.192985 0.001351
1 0 0 1 -0.513508 -0.257962 -0.257962 0.002415
2 2 0 0 -88.261850 -1587.364111 -1587.364111 3086.466372
2 1 1 0 8.092766 -258.248095 -258.248095 524.588956
2 1 0 1 2.974018 -99.256720 -99.256720 201.487459
2 0 2 0 -86.767265 -192.937793 -192.937793 299.108321
2 0 1 1 0.995097 -196.764129 -196.764129 394.523355
2 0 0 2 -94.416842 -669.334652 -669.334652 1244.252463
Task times cpu: 1819.1s wall: 1822.7s
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-107671.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 68 is plotted
max element 0.19998039711533444
Task times cpu: 2.2s wall: 2.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-107671.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 69 is plotted
max element 0.23466692852106186
Task times cpu: 2.1s wall: 2.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 2.01e+04 2.01e+04 2.77e+07 3.60e+05 3.26e+06 0 0 5.25e+05
number of processes/call 1.26e+00 4.55e+00 1.01e+00 0.00e+00 0.00e+00
bytes total: 2.86e+11 1.07e+10 1.77e+10 0.00e+00 0.00e+00 4.20e+06
bytes remote: 2.54e+11 9.19e+09 2.91e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 10765368 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 1540976 71426104
maximum total K-bytes 1541 71427
maximum total M-bytes 2 72
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 173799.7s wall: 174241.5s
# MYMACHINENAME: Eric Bylaska - arrow1.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.