Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=76332 datafilename=mo_orbital_nwchemarrows-2025-4-21-18-50-188484.out-906522-2025-4-23-18:37:9
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-12-12-6-5-180230.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 180230 ########################
#
# NWChemJobId: 6575d511fa5b1156176bc7b3
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Dec 10 07:11:03 2023
# - adding tag homolumoresubmitjob:78748:homolumoresubmitjob osmiles:OCC(=O)c1ccccc1:osmiles to input deck.
#
# - pubchem_synonyms = ['2-Hydroxyacetophenone', '582-24-1', '2-Hydroxy-1-phenylethanone', 'Phenacyl alcohol', 'Benzoylcarbinol', 'Glycolophenone', 'Ethanone, 2-hydroxy-1-phenyl-', 'alpha-Hydroxyacetophenone', '2-Hydroxy-1-phenylethan-1-one', 'Methanol,
#
# - queue_number = 180230
# - mformula = C8H8O2
# - name = /srv/arrows/Projects/Work/homolumo-78748.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = OCC(=O)c1ccccc1
# - csmiles = OCC(=O)c1ccccc1
# - InChI = InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
# - InChIKey = ZWVHTXAYIKBMEE-UHFFFAOYSA-N
# - pubchem_cid = 68490
# - pubchem_smiles = C1=CC=C(C=C1)C(=O)CO
# - pubchem_iupac = 2-hydroxy-1-phenylethanone
# - pubchem_synonym0 = 2-Hydroxyacetophenone
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H
#
#
#
# |
# |
# |
# |
# |
# H __ H
# __ __/__\__ __
# \_ _/__/ \_ __/
# \_ __/_/ \__ _/
# \_/ _/ \__/
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# |_ __ _
# _/ \_ \__ _/ \_
# _/ \_ \_ _/ \__
# __/ \_ \_ _/ \__
# \_ _/ H
# H \__/
# |
# |
# |
# |
# H |
# |
# \ |_
# \ _| \_
# \ __/ _ \_
# | _/ \___ \__
# \ __/ \__
# H _________/ O
# |
# |
# |
# |
# |
# |
#
#
# O
#
# _/
# _/
# H /
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:78748:homolumoresubmitjob osmiles:OCC(=O)c1ccccc1:osmiles
echo
start dft-b3lyp-180230
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
O -3.126331 -1.667805 0.346371
C -1.733648 -1.586003 0.207772
C -1.269444 -0.135146 0.171469
O -2.113764 0.738908 0.262497
C 0.176941 0.180123 0.028059
C 0.570521 1.522214 -0.009058
C 1.909284 1.856143 -0.142355
C 2.871472 0.853333 -0.240004
C 2.490398 -0.484042 -0.203966
C 1.149387 -0.820393 -0.070510
H -3.442805 -0.751299 0.384754
H -1.413946 -2.085409 -0.713920
H -1.238876 -2.097647 1.041185
H -0.190004 2.285569 0.067952
H 2.206091 2.895443 -0.170473
H 3.915927 1.114139 -0.343754
H 3.236173 -1.263038 -0.279773
H 0.868222 -1.863390 -0.043835
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.096000 2.096000 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-180230.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
36
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-180230.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
37
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 180230 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow11
program = /home/bylaska/bin/nwchem
date = Tue Dec 12 06:05:06 2023
compiled = Fri_Nov_25_17:04:29_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-108-ge5930de
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-12-12-6-5-180230.nw
prefix = dft-b3lyp-180230.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-180230.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: cb theory=dft xc=b3lyp formula=C8H8O2 charge=0 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 -3.11257389 -1.65559064 0.30107208
2 C 6.0000 -1.71989089 -1.57378864 0.16247308
3 C 6.0000 -1.25568689 -0.12293164 0.12617008
4 O 8.0000 -2.10000689 0.75112236 0.21719808
5 C 6.0000 0.19069811 0.19233736 -0.01723992
6 C 6.0000 0.58427811 1.53442836 -0.05435692
7 C 6.0000 1.92304111 1.86835736 -0.18765392
8 C 6.0000 2.88522911 0.86554736 -0.28530292
9 C 6.0000 2.50415511 -0.47182764 -0.24926492
10 C 6.0000 1.16314411 -0.80817864 -0.11580892
11 H 1.0000 -3.42904789 -0.73908464 0.33945508
12 H 1.0000 -1.40018889 -2.07319464 -0.75921892
13 H 1.0000 -1.22511889 -2.08543264 0.99588608
14 H 1.0000 -0.17624689 2.29778336 0.02265308
15 H 1.0000 2.21984811 2.90765736 -0.21577192
16 H 1.0000 3.92968411 1.12635336 -0.38905292
17 H 1.0000 3.24993011 -1.25082364 -0.32507192
18 H 1.0000 0.88197911 -1.85117564 -0.08913392
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.3284308217
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
XYZ format geometry
-------------------
18
geometry
O -3.11257389 -1.65559064 0.30107208
C -1.71989089 -1.57378864 0.16247308
C -1.25568689 -0.12293164 0.12617008
O -2.10000689 0.75112236 0.21719808
C 0.19069811 0.19233736 -0.01723992
C 0.58427811 1.53442836 -0.05435692
C 1.92304111 1.86835736 -0.18765392
C 2.88522911 0.86554736 -0.28530292
C 2.50415511 -0.47182764 -0.24926492
C 1.16314411 -0.80817864 -0.11580892
H -3.42904789 -0.73908464 0.33945508
H -1.40018889 -2.07319464 -0.75921892
H -1.22511889 -2.08543264 0.99588608
H -0.17624689 2.29778336 0.02265308
H 2.21984811 2.90765736 -0.21577192
H 3.92968411 1.12635336 -0.38905292
H 3.24993011 -1.25082364 -0.32507192
H 0.88197911 -1.85117564 -0.08913392
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.64930 | 1.40195
3 C | 2 C | 2.87945 | 1.52374
4 O | 3 C | 2.30293 | 1.21866
5 C | 3 C | 2.81054 | 1.48728
6 C | 5 C | 2.64392 | 1.39910
7 C | 6 C | 2.61955 | 1.38620
8 C | 7 C | 2.63274 | 1.39319
9 C | 8 C | 2.62875 | 1.39107
10 C | 5 C | 2.64319 | 1.39871
10 C | 9 C | 2.62478 | 1.38898
11 H | 1 O | 1.83373 | 0.97037
12 H | 2 C | 2.07107 | 1.09596
13 H | 2 C | 2.07109 | 1.09597
14 H | 6 C | 2.04146 | 1.08030
15 H | 7 C | 2.04320 | 1.08122
16 H | 8 C | 2.04376 | 1.08151
17 H | 9 C | 2.04297 | 1.08109
18 H | 10 C | 2.04196 | 1.08056
------------------------------------------------------------------------------
number of included internuclear distances: 18
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 11 H | 105.83
1 O | 2 C | 3 C | 111.13
1 O | 2 C | 12 H | 110.26
1 O | 2 C | 13 H | 110.25
3 C | 2 C | 12 H | 108.96
3 C | 2 C | 13 H | 108.97
12 H | 2 C | 13 H | 107.16
2 C | 3 C | 4 O | 118.04
2 C | 3 C | 5 C | 120.03
4 O | 3 C | 5 C | 121.93
3 C | 5 C | 6 C | 118.65
3 C | 5 C | 10 C | 122.09
6 C | 5 C | 10 C | 119.26
5 C | 6 C | 7 C | 120.35
5 C | 6 C | 14 H | 118.55
7 C | 6 C | 14 H | 121.10
6 C | 7 C | 8 C | 120.02
6 C | 7 C | 15 H | 119.95
8 C | 7 C | 15 H | 120.03
7 C | 8 C | 9 C | 120.07
7 C | 8 C | 16 H | 120.01
9 C | 8 C | 16 H | 119.93
8 C | 9 C | 10 C | 119.99
8 C | 9 C | 17 H | 120.13
10 C | 9 C | 17 H | 119.88
5 C | 10 C | 9 C | 120.32
5 C | 10 C | 18 H | 120.52
9 C | 10 C | 18 H | 119.17
------------------------------------------------------------------------------
number of included internuclear angles: 28
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (spherical)
-----
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" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 27 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 27 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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -5.88191177 -3.12861266 0.56894374 1.576
2 -3.25012251 -2.97402929 0.30702961 2.096
3 -2.37290415 -0.23230711 0.23842689 2.096
4 -3.96843759 1.41941545 0.41044486 1.576
5 0.36036718 0.36346491 -0.03257872 1.635
6 1.10412553 2.89964915 -0.10271968 1.635
7 3.63402076 3.53068346 -0.35461448 1.635
8 5.45229243 1.63564734 -0.53914434 1.635
9 4.73216699 -0.89162495 -0.47104239 1.635
10 2.19802366 -1.52723618 -0.21884712 1.635
11 -6.47996091 -1.39666745 0.64147709 1.172
12 -2.64597333 -3.91776979 -1.43471572 1.172
13 -2.31513900 -3.94089626 1.88195181 1.172
14 -0.33305833 4.34218093 0.04280812 1.172
15 4.19490467 5.49467568 -0.40774980 1.172
16 7.42602619 2.12849922 -0.73520341 1.172
17 6.14147739 -2.36371394 -0.61429685 1.172
18 1.66669885 -3.49821471 -0.16843868 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 57, 0 ) 0
2 ( 62, 0 ) 0
3 ( 44, 0 ) 0
4 ( 60, 0 ) 0
5 ( 22, 0 ) 0
6 ( 44, 0 ) 0
7 ( 46, 0 ) 0
8 ( 49, 0 ) 0
9 ( 50, 0 ) 0
10 ( 40, 0 ) 0
11 ( 49, 0 ) 0
12 ( 32, 0 ) 0
13 ( 30, 0 ) 0
14 ( 65, 0 ) 0
15 ( 69, 0 ) 0
16 ( 71, 0 ) 0
17 ( 70, 0 ) 0
18 ( 55, 0 ) 0
number of -cosmo- surface points = 915
molecular surface = 160.028 angstrom**2
molecular volume = 84.988 angstrom**3
G(cav/disp) = 1.660 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 6.000 2.096
3 6.000 2.096
4 8.000 1.576
5 6.000 1.635
6 6.000 1.635
7 6.000 1.635
8 6.000 1.635
9 6.000 1.635
10 6.000 1.635
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 350
number of shells: 158
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.67965E-07
Largest S eigenvalue : 6.05280E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.68D-07 2.55D-06 3.29D-06 6.05D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -454.90705974
Non-variational initial energy
------------------------------
Total energy = -461.397181
1-e energy = -1576.048712
2-e energy = 630.323100
HOMO = -0.316502
LUMO = -0.080973
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-180230.movecs
Time after variat. SCF: 31.7
Time prior to 1st pass: 32.1
Grid integrated density: 71.998097182443
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62081518
Stack Space remaining (MW): 62.26 62256836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -459.8293232343 -9.44D+02 2.45D+02 2.16D+00 68.2
Grid integrated density: 71.999760975937
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -451.7270380326 8.10D+00 8.69D+00 3.48D+01 116.3
Grid integrated density: 71.999750385444
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -454.3253346405 -2.60D+00 1.99D+02 1.70D+01 164.2
Grid integrated density: 71.999541207465
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -456.7920916812 -2.47D+00 2.77D+00 1.14D+01 212.1
Grid integrated density: 71.999530410864
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -456.8681825576 -7.61D-02 3.90D-01 1.09D+01 259.0
Grid integrated density: 71.999531450959
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 6 -456.8616056029 6.58D-03 5.49D-01 1.10D+01 307.0
Grid integrated density: 71.999533422726
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -456.8757851179 -1.42D-02 1.54D+02 1.09D+01 356.8
d= 0,ls=0.5,diis 8 -459.9938041137 -3.12D+00 7.14D-02 2.06D+00 392.3
d= 0,ls=0.5,diis 9 -460.2444946672 -2.51D-01 1.56D-02 8.38D-02 430.6
d= 0,ls=0.5,diis 10 -460.2547514047 -1.03D-02 4.00D-03 1.85D-02 465.2
d= 0,ls=0.5,diis 11 -460.2573658429 -2.61D-03 1.44D-03 3.03D-03 502.2
d= 0,ls=0.5,diis 12 -460.2580863620 -7.21D-04 6.47D-04 8.01D-04 537.7
d= 0,ls=0.5,diis 13 -460.2583713789 -2.85D-04 3.19D-04 2.59D-04 574.4
d= 0,ls=0.5,diis 14 -460.2585029335 -1.32D-04 1.58D-04 1.05D-04 609.9
d= 0,ls=0.5,diis 15 -460.2585672543 -6.43D-05 7.82D-05 5.79D-05 645.5
d= 0,ls=0.5,diis 16 -460.2586000315 -3.28D-05 3.78D-05 2.86D-05 682.5
d= 0,ls=0.5,diis 17 -460.2586168930 -1.69D-05 2.03D-05 1.54D-05 718.0
d= 0,ls=0.5,diis 18 -460.2586255106 -8.62D-06 1.19D-05 7.80D-06 753.5
d= 0,ls=0.5,diis 19 -460.2586297512 -4.24D-06 7.11D-06 4.33D-06 788.9
d= 0,ls=0.5,diis 20 -460.2586319166 -2.17D-06 4.50D-06 2.20D-06 824.9
d= 0,ls=0.5,diis 21 -460.2586329821 -1.07D-06 2.95D-06 1.13D-06 860.5
d= 0,ls=0.5,diis 22 -460.2586335048 -5.23D-07 1.93D-06 6.14D-07 896.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62077830
Stack Space remaining (MW): 62.26 62256836
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -460.2735540898 -1.49D-02 9.39D-04 8.77D-03 964.6
d= 0,ls=0.5,diis 2 -460.2757438808 -2.19D-03 5.53D-04 2.59D-03 1002.5
d= 0,ls=0.5,diis 3 -460.2762713555 -5.27D-04 3.07D-04 7.36D-04 1039.5
d= 0,ls=0.5,diis 4 -460.2764542507 -1.83D-04 1.46D-04 1.67D-04 1076.4
d= 0,ls=0.5,diis 5 -460.2765199116 -6.57D-05 6.30D-05 5.62D-05 1113.8
d= 0,ls=0.5,diis 6 -460.2765462322 -2.63D-05 3.16D-05 2.20D-05 1150.7
d= 0,ls=0.5,diis 7 -460.2765575107 -1.13D-05 1.77D-05 9.34D-06 1187.8
d= 0,ls=0.5,diis 8 -460.2765625991 -5.09D-06 1.12D-05 4.48D-06 1224.6
d= 0,ls=0.5,diis 9 -460.2765649878 -2.39D-06 7.32D-06 2.58D-06 1261.5
d= 0,ls=0.5,diis 10 -460.2765661866 -1.20D-06 4.75D-06 1.22D-06 1299.8
d= 0,ls=0.5,diis 11 -460.2765667311 -5.44D-07 3.15D-06 8.17D-07 1337.0
Total DFT energy = -460.276567017477
One electron energy = -1584.489734798914
Coulomb energy = 703.414721238460
Exchange-Corr. energy = -63.686788609850
Nuclear repulsion energy = 484.328430821709
COSMO energy = 0.156804331118
Numeric. integr. density = 71.999936640782
Total iterative time = 1339.0s
COSMO solvation results
-----------------------
gas phase energy = -460.258633765686
sol phase energy = -460.276567017477
(electrostatic) solvation energy = 0.017933251790 ( 11.25 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.914474D+01
MO Center= -2.1D+00, 7.5D-01, 2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.551303 4 O s 83 0.469622 4 O s
Vector 2 Occ=2.000000D+00 E=-1.914256D+01
MO Center= -3.1D+00, -1.7D+00, 3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551336 1 O s 2 0.469628 1 O s
Vector 3 Occ=2.000000D+00 E=-1.028700D+01
MO Center= -1.3D+00, -1.2D-01, 1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.563029 3 C s 56 0.462892 3 C s
41 0.032040 2 C s 145 0.027490 6 C s
Vector 4 Occ=2.000000D+00 E=-1.023635D+01
MO Center= -1.7D+00, -1.6D+00, 1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563038 2 C s 29 0.463013 2 C s
Vector 5 Occ=2.000000D+00 E=-1.019971D+01
MO Center= 1.9D-01, 1.9D-01, -1.7D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562087 5 C s 110 0.462337 5 C s
203 0.055587 8 C s 122 0.041044 5 C s
149 -0.029530 6 C s 257 -0.029229 10 C s
118 -0.028280 5 C s 123 0.027004 5 C px
114 0.025675 5 C s 244 0.025089 10 C s
Vector 6 Occ=2.000000D+00 E=-1.019350D+01
MO Center= 1.2D+00, -8.1D-01, -1.2D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.561959 10 C s 245 0.462250 10 C s
230 -0.028578 9 C s 109 -0.025064 5 C s
Vector 7 Occ=2.000000D+00 E=-1.019032D+01
MO Center= 5.9D-01, 1.5D+00, -5.5D-02, r^2= 3.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.561557 6 C s 137 0.461946 6 C s
163 0.033224 7 C s 164 0.027399 7 C s
123 0.025711 5 C px
Vector 8 Occ=2.000000D+00 E=-1.018979D+01
MO Center= 2.9D+00, 8.6D-01, -2.8D-01, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.560616 8 C s 191 0.461279 8 C s
217 0.035388 9 C s 163 0.033669 7 C s
218 0.029192 9 C s 164 0.027773 7 C s
230 -0.026219 9 C s
Vector 9 Occ=2.000000D+00 E=-1.018522D+01
MO Center= 2.5D+00, -2.9D-01, -2.4D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.540105 9 C s 218 0.444346 9 C s
163 -0.154960 7 C s 164 -0.127407 7 C s
Vector 10 Occ=2.000000D+00 E=-1.018513D+01
MO Center= 2.0D+00, 1.7D+00, -1.9D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.539048 7 C s 164 0.443513 7 C s
217 0.153144 9 C s 218 0.126077 9 C s
190 -0.042803 8 C s 191 -0.035136 8 C s
136 -0.030907 6 C s 137 -0.025321 6 C s
Vector 11 Occ=2.000000D+00 E=-1.087669D+00
MO Center= -2.0D+00, 1.1D-01, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.428696 4 O s 91 0.342866 4 O s
60 0.239239 3 C s 6 0.200555 1 O s
10 0.160996 1 O s 83 -0.150689 4 O s
33 0.098534 2 C s 82 -0.094326 4 O s
56 -0.092061 3 C s 253 0.075225 10 C s
Vector 12 Occ=2.000000D+00 E=-1.041008D+00
MO Center= -2.7D+00, -1.1D+00, 2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.468258 1 O s 10 0.395659 1 O s
87 -0.225378 4 O s 91 -0.183415 4 O s
2 -0.163540 1 O s 33 0.144123 2 C s
1 -0.102236 1 O s 60 -0.095942 3 C s
271 0.079858 11 H s 37 -0.078824 2 C s
Vector 13 Occ=2.000000D+00 E=-8.785587D-01
MO Center= 1.3D+00, 4.6D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.231499 5 C s 249 0.212935 10 C s
141 0.205905 6 C s 222 0.193289 9 C s
168 0.190350 7 C s 195 0.189096 8 C s
230 0.150465 9 C s 122 -0.142167 5 C s
118 0.130533 5 C s 123 -0.129448 5 C px
Vector 14 Occ=2.000000D+00 E=-7.885403D-01
MO Center= 7.3D-01, 2.0D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.253322 5 C s 195 -0.247391 8 C s
168 -0.183630 7 C s 60 0.165180 3 C s
33 0.139103 2 C s 64 0.134685 3 C s
222 -0.130160 9 C s 87 -0.122858 4 O s
91 -0.119839 4 O s 118 0.117838 5 C s
Vector 15 Occ=2.000000D+00 E=-7.655896D-01
MO Center= 1.5D+00, 5.0D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.283988 6 C s 222 -0.274065 9 C s
249 -0.230584 10 C s 168 0.216594 7 C s
226 -0.128451 9 C s 145 0.127299 6 C s
137 -0.107599 6 C s 218 0.104267 9 C s
172 0.100755 7 C s 253 -0.100716 10 C s
Vector 16 Occ=2.000000D+00 E=-7.302265D-01
MO Center= -7.4D-01, -7.1D-01, 6.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.329880 2 C s 37 0.170887 2 C s
195 0.161551 8 C s 60 0.152147 3 C s
6 -0.151376 1 O s 122 0.150480 5 C s
249 -0.136454 10 C s 10 -0.127684 1 O s
29 -0.122742 2 C s 114 -0.116919 5 C s
Vector 17 Occ=2.000000D+00 E=-6.441295D-01
MO Center= 5.6D-01, 1.2D-01, -5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.227475 8 C s 60 0.167477 3 C s
249 -0.167553 10 C s 114 0.164358 5 C s
122 -0.162824 5 C s 33 -0.148470 2 C s
199 0.131195 8 C s 141 -0.123190 6 C s
203 -0.123150 8 C s 64 0.111282 3 C s
Vector 18 Occ=2.000000D+00 E=-6.218563D-01
MO Center= 1.2D+00, 3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.216484 9 C s 141 0.203773 6 C s
168 -0.202201 7 C s 249 -0.185716 10 C s
116 0.136573 5 C py 197 -0.127224 8 C py
226 0.119237 9 C s 145 0.116161 6 C s
172 -0.114564 7 C s 112 0.096655 5 C py
Vector 19 Occ=2.000000D+00 E=-5.791172D-01
MO Center= -5.7D-01, -3.2D-01, 5.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 0.259674 8 C s 60 0.212073 3 C s
64 0.157732 3 C s 91 -0.153020 4 O s
87 -0.144179 4 O s 35 0.131050 2 C py
8 0.128054 1 O py 114 -0.125702 5 C s
222 0.126279 9 C s 7 -0.114070 1 O px
Vector 20 Occ=2.000000D+00 E=-5.490856D-01
MO Center= 3.5D-02, 3.0D-02, -3.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.222280 2 C s 70 0.133037 3 C py
115 -0.127304 5 C px 69 0.124429 3 C px
8 -0.117733 1 O py 61 0.114045 3 C px
251 -0.110254 10 C py 62 0.109579 3 C py
10 0.107472 1 O s 35 -0.104382 2 C py
Vector 21 Occ=2.000000D+00 E=-5.168260D-01
MO Center= -7.5D-01, 1.3D-01, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.211365 4 O s 60 -0.170619 3 C s
88 -0.167169 4 O px 87 0.158506 4 O s
92 -0.125019 4 O px 89 0.120867 4 O py
84 -0.118347 4 O px 41 0.109872 2 C s
7 -0.106616 1 O px 196 0.103745 8 C px
Vector 22 Occ=2.000000D+00 E=-4.909183D-01
MO Center= -1.7D+00, -1.2D+00, 1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.238685 2 C pz 32 0.167909 2 C pz
63 0.148028 3 C pz 9 0.144354 1 O pz
282 -0.144013 12 H s 292 0.144052 13 H s
40 0.133373 2 C pz 90 0.126588 4 O pz
13 0.123860 1 O pz 94 0.109144 4 O pz
Vector 23 Occ=2.000000D+00 E=-4.861422D-01
MO Center= 6.9D-02, 7.4D-02, -6.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.192016 2 C s 122 -0.169071 5 C s
61 0.151302 3 C px 89 0.147124 4 O py
196 -0.133477 8 C px 91 0.131847 4 O s
7 -0.130679 1 O px 322 -0.118755 16 H s
68 -0.116229 3 C s 34 0.111340 2 C px
Vector 24 Occ=2.000000D+00 E=-4.698548D-01
MO Center= 7.5D-01, 2.6D-02, -7.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.157344 5 C py 250 0.144128 10 C px
197 0.134542 8 C py 223 -0.134443 9 C px
169 0.123872 7 C px 122 -0.121893 5 C s
7 -0.111684 1 O px 112 0.108511 5 C py
142 -0.105740 6 C px 170 -0.104763 7 C py
Vector 25 Occ=2.000000D+00 E=-4.585643D-01
MO Center= 5.6D-01, 2.9D-01, -5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.142117 9 C py 88 0.126666 4 O px
114 -0.125089 5 C s 143 0.124995 6 C py
169 -0.120388 7 C px 41 0.114253 2 C s
91 -0.107394 4 O s 122 -0.106316 5 C s
197 -0.105002 8 C py 220 0.100634 9 C py
Vector 26 Occ=2.000000D+00 E=-4.416869D-01
MO Center= 3.8D-01, 1.2D-01, -3.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.134398 6 C py 223 -0.132721 9 C px
302 0.127196 14 H s 332 -0.120353 17 H s
89 0.118096 4 O py 224 0.112098 9 C py
7 0.110248 1 O px 142 -0.109187 6 C px
41 -0.102874 2 C s 301 0.098404 14 H s
Vector 27 Occ=2.000000D+00 E=-4.335593D-01
MO Center= 7.9D-01, 2.8D-01, -7.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.182056 7 C py 251 0.175349 10 C py
312 0.129069 15 H s 166 0.127076 7 C py
247 0.123220 10 C py 342 -0.117505 18 H s
41 0.113414 2 C s 7 -0.102135 1 O px
174 0.102004 7 C py 311 0.099137 15 H s
Vector 28 Occ=2.000000D+00 E=-4.155441D-01
MO Center= -1.2D+00, -9.4D-02, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.241724 4 O pz 94 0.210672 4 O pz
63 0.167521 3 C pz 86 0.165089 4 O pz
9 -0.127706 1 O pz 36 -0.126251 2 C pz
117 0.126545 5 C pz 13 -0.114202 1 O pz
59 0.112482 3 C pz 67 0.099740 3 C pz
Vector 29 Occ=2.000000D+00 E=-3.870974D-01
MO Center= -1.3D+00, -8.9D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.256230 1 O py 12 0.210586 1 O py
10 -0.203892 1 O s 4 0.179288 1 O py
62 0.137700 3 C py 6 -0.131453 1 O s
7 0.125626 1 O px 11 0.112697 1 O px
272 0.112861 11 H s 203 0.101362 8 C s
Vector 30 Occ=2.000000D+00 E=-3.809463D-01
MO Center= 7.7D-01, 5.1D-01, -7.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.195401 4 O pz 94 0.172008 4 O pz
198 -0.146734 8 C pz 225 -0.145008 9 C pz
171 -0.140242 7 C pz 86 0.133430 4 O pz
252 -0.133919 10 C pz 144 -0.125835 6 C pz
117 -0.109214 5 C pz 202 -0.099728 8 C pz
Vector 31 Occ=2.000000D+00 E=-3.712754D-01
MO Center= 9.4D-01, 4.8D-01, -9.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.169560 8 C px 142 0.164056 6 C px
169 -0.163083 7 C px 322 0.137662 16 H s
8 0.130282 1 O py 223 -0.126033 9 C px
250 0.121703 10 C px 192 0.120071 8 C px
122 -0.118721 5 C s 138 0.117740 6 C px
Vector 32 Occ=2.000000D+00 E=-3.567139D-01
MO Center= 1.2D+00, 4.1D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.164991 5 C py 197 -0.157251 8 C py
224 0.147179 9 C py 143 -0.144324 6 C py
170 0.143607 7 C py 251 -0.141277 10 C py
176 -0.125444 7 C s 41 -0.118962 2 C s
112 0.116820 5 C py 193 -0.113403 8 C py
Vector 33 Occ=2.000000D+00 E=-3.057187D-01
MO Center= -2.4D+00, -1.4D+00, 2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.367775 1 O pz 13 0.352982 1 O pz
5 0.253918 1 O pz 282 0.128798 12 H s
292 -0.129063 13 H s 36 -0.114451 2 C pz
293 -0.114165 13 H s 283 0.113202 12 H s
17 0.098597 1 O pz 40 -0.088539 2 C pz
Vector 34 Occ=2.000000D+00 E=-2.946468D-01
MO Center= -1.6D+00, 2.4D-01, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.256911 4 O py 93 0.254409 4 O py
92 0.246457 4 O px 88 0.243646 4 O px
85 0.179951 4 O py 84 0.169689 4 O px
35 0.166067 2 C py 115 0.137101 5 C px
66 -0.134715 3 C py 65 -0.133953 3 C px
Vector 35 Occ=2.000000D+00 E=-2.762640D-01
MO Center= 1.0D+00, 3.6D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.225947 5 C pz 198 -0.214839 8 C pz
121 0.180871 5 C pz 202 -0.178725 8 C pz
113 0.146794 5 C pz 194 -0.141113 8 C pz
171 -0.127370 7 C pz 252 0.116211 10 C pz
90 -0.113356 4 O pz 175 -0.108569 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.740759D-01
MO Center= 1.5D+00, 5.2D-01, -1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.211524 6 C pz 225 -0.208969 9 C pz
252 -0.191053 10 C pz 171 0.187500 7 C pz
148 0.177940 6 C pz 229 -0.177154 9 C pz
256 -0.159932 10 C pz 175 0.158430 7 C pz
140 0.139388 6 C pz 221 -0.137383 9 C pz
Vector 37 Occ=0.000000D+00 E=-8.331192D-02
MO Center= -4.5D-02, 2.5D-01, 6.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.343597 3 C pz 63 0.259923 3 C pz
125 0.253506 5 C pz 94 -0.234354 4 O pz
202 0.223173 8 C pz 152 -0.215056 6 C pz
90 -0.202506 4 O pz 198 0.170517 8 C pz
148 -0.168674 6 C pz 59 0.167502 3 C pz
Vector 38 Occ=0.000000D+00 E=-2.826093D-02
MO Center= 1.5D+00, 5.3D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -0.429366 10 C pz 179 -0.424835 7 C pz
233 0.410940 9 C pz 152 0.400086 6 C pz
175 -0.318875 7 C pz 256 -0.317144 10 C pz
229 0.310718 9 C pz 148 0.305578 6 C pz
171 -0.210631 7 C pz 252 -0.207774 10 C pz
Vector 39 Occ=0.000000D+00 E=-1.055056D-02
MO Center= -8.1D-01, -6.0D-01, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.973237 2 C s 123 4.238886 5 C px
203 3.937459 8 C s 122 3.397666 5 C s
230 -2.537729 9 C s 149 -1.986101 6 C s
304 -1.721861 14 H s 257 -1.642358 10 C s
68 1.591703 3 C s 151 1.471606 6 C py
Vector 40 Occ=0.000000D+00 E= 2.998389D-03
MO Center= 1.2D+00, 2.4D-01, -1.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.077795 5 C px 122 2.464401 5 C s
41 2.380850 2 C s 230 -2.284062 9 C s
70 2.090632 3 C py 69 2.037768 3 C px
68 1.895372 3 C s 324 -1.825291 16 H s
258 1.524399 10 C px 334 -1.483109 17 H s
Vector 41 Occ=0.000000D+00 E= 1.077420D-02
MO Center= 5.7D-01, 3.7D-01, -5.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.539891 2 C s 176 -2.412925 7 C s
304 2.359202 14 H s 344 -2.234359 18 H s
314 2.204227 15 H s 230 2.069102 9 C s
205 1.938595 8 C py 231 1.937130 9 C px
149 -1.828681 6 C s 259 -1.776525 10 C py
Vector 42 Occ=0.000000D+00 E= 1.404693D-02
MO Center= 6.0D-01, 1.5D-01, -6.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 0.912981 12 H s 294 -0.892675 13 H s
206 -0.684051 8 C pz 179 0.495576 7 C pz
67 0.406392 3 C pz 125 -0.399816 5 C pz
44 0.395053 2 C pz 233 0.385880 9 C pz
202 -0.326386 8 C pz 121 -0.321113 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.341561D-02
MO Center= 8.4D-01, 2.7D-01, -8.2D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 5.700825 9 C s 122 -5.122977 5 C s
123 -4.374096 5 C px 68 -4.153112 3 C s
324 -3.639650 16 H s 41 -3.419450 2 C s
204 3.211127 8 C px 151 -3.054422 6 C py
69 -2.913837 3 C px 259 2.920302 10 C py
Vector 44 Occ=0.000000D+00 E= 2.830295D-02
MO Center= -4.0D-01, -1.4D+00, 2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.563544 12 H s 294 -3.541890 13 H s
44 2.233022 2 C pz 71 -1.466655 3 C pz
125 0.923021 5 C pz 233 -0.575062 9 C pz
179 -0.296282 7 C pz 17 -0.273011 1 O pz
152 -0.227235 6 C pz 98 0.225201 4 O pz
Vector 45 Occ=0.000000D+00 E= 3.121829D-02
MO Center= 1.2D+00, 2.5D-01, -1.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.081056 5 C s 151 4.397199 6 C py
334 -4.342864 17 H s 304 -4.160991 14 H s
41 -3.602915 2 C s 178 -3.405157 7 C py
232 -3.403717 9 C py 314 3.403022 15 H s
230 -3.239605 9 C s 68 3.076927 3 C s
Vector 46 Occ=0.000000D+00 E= 4.333420D-02
MO Center= 6.2D-01, -9.5D-02, -5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 7.939579 9 C s 68 -5.153333 3 C s
151 -3.837037 6 C py 122 -3.766855 5 C s
123 -3.562167 5 C px 178 3.189687 7 C py
314 -3.167545 15 H s 324 3.038777 16 H s
258 -2.986839 10 C px 204 -2.601110 8 C px
Vector 47 Occ=0.000000D+00 E= 5.537494D-02
MO Center= 9.6D-01, 7.6D-01, -9.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.199629 5 C s 203 11.013421 8 C s
176 -8.383177 7 C s 41 -7.231627 2 C s
178 5.681008 7 C py 314 -5.664949 15 H s
204 -5.554610 8 C px 68 5.466740 3 C s
257 -5.239145 10 C s 149 -5.153890 6 C s
Vector 48 Occ=0.000000D+00 E= 6.211673D-02
MO Center= 9.0D-01, 4.5D-01, -9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.754312 5 C pz 284 -1.590327 12 H s
71 -1.508420 3 C pz 294 1.510145 13 H s
260 -0.940468 10 C pz 152 -0.916678 6 C pz
206 -0.828557 8 C pz 41 0.485303 2 C s
123 0.469716 5 C px 233 0.445424 9 C pz
Vector 49 Occ=0.000000D+00 E= 6.329490D-02
MO Center= 7.2D-02, -1.1D+00, -2.3D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.749882 2 C s 123 6.289141 5 C px
344 6.319568 18 H s 334 -5.840557 17 H s
232 -5.801527 9 C py 230 -5.515203 9 C s
257 -5.494111 10 C s 70 4.605228 3 C py
259 4.252776 10 C py 203 4.197538 8 C s
Vector 50 Occ=0.000000D+00 E= 7.441144D-02
MO Center= 1.4D-01, -3.8D-01, -3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.679986 2 C s 123 15.067254 5 C px
230 -10.674078 9 C s 122 7.917699 5 C s
149 -7.625352 6 C s 176 -7.201664 7 C s
70 7.087987 3 C py 68 6.496085 3 C s
43 5.440661 2 C py 69 5.199901 3 C px
Vector 51 Occ=0.000000D+00 E= 7.844066D-02
MO Center= 7.6D-01, 1.7D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.607802 5 C pz 152 -1.507653 6 C pz
233 1.264252 9 C pz 284 -1.265384 12 H s
294 1.236573 13 H s 71 -1.198847 3 C pz
44 -0.751322 2 C pz 260 -0.741518 10 C pz
179 0.502283 7 C pz 293 0.287473 13 H s
Vector 52 Occ=0.000000D+00 E= 9.489655D-02
MO Center= -2.1D+00, -5.5D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 8.915755 3 C px 41 7.588317 2 C s
176 -7.398543 7 C s 149 -6.626068 6 C s
123 5.735874 5 C px 258 5.082767 10 C px
344 -4.645814 18 H s 43 4.606254 2 C py
232 4.601487 9 C py 259 -4.600213 10 C py
Vector 53 Occ=0.000000D+00 E= 1.024928D-01
MO Center= -1.9D-01, -3.5D-01, 2.6D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 22.917026 2 C s 203 20.383030 8 C s
149 -14.337480 6 C s 123 13.786298 5 C px
257 -10.351860 10 C s 122 8.712043 5 C s
69 6.925680 3 C px 204 -6.282208 8 C px
176 -6.166158 7 C s 230 -6.138318 9 C s
Vector 54 Occ=0.000000D+00 E= 1.027577D-01
MO Center= 8.4D-01, 1.0D-01, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.958548 3 C pz 125 -1.828484 5 C pz
179 -1.772400 7 C pz 260 1.728800 10 C pz
41 -1.718841 2 C s 203 -1.519729 8 C s
123 -1.267295 5 C px 152 1.200024 6 C pz
284 1.093960 12 H s 149 1.027361 6 C s
Vector 55 Occ=0.000000D+00 E= 1.100945D-01
MO Center= 1.8D+00, -9.1D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.530950 5 C s 123 7.849609 5 C px
68 6.897923 3 C s 344 -6.911917 18 H s
41 5.710441 2 C s 259 -5.113236 10 C py
230 -4.996405 9 C s 324 -4.078461 16 H s
42 3.198046 2 C px 124 2.607417 5 C py
Vector 56 Occ=0.000000D+00 E= 1.127396D-01
MO Center= -1.6D-01, -3.1D-01, 1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.186436 12 H s 294 -3.190553 13 H s
44 2.953355 2 C pz 206 1.162723 8 C pz
179 -0.822897 7 C pz 260 -0.803141 10 C pz
283 0.769336 12 H s 293 -0.749419 13 H s
233 0.499088 9 C pz 152 -0.404345 6 C pz
Vector 57 Occ=0.000000D+00 E= 1.189237D-01
MO Center= 2.3D+00, 1.4D+00, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -8.497965 7 C s 41 8.046936 2 C s
203 -7.150690 8 C s 314 6.658103 15 H s
259 -6.182648 10 C py 178 -5.319132 7 C py
231 5.111033 9 C px 204 -4.659396 8 C px
324 4.373420 16 H s 68 4.094394 3 C s
Vector 58 Occ=0.000000D+00 E= 1.225893D-01
MO Center= 2.2D+00, 9.6D-01, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 15.728101 5 C s 230 -14.942847 9 C s
68 10.669954 3 C s 205 -8.263242 8 C py
41 -7.861170 2 C s 151 7.145221 6 C py
177 6.798655 7 C px 304 -6.033189 14 H s
334 5.997442 17 H s 324 5.895415 16 H s
Vector 59 Occ=0.000000D+00 E= 1.264086D-01
MO Center= 1.4D+00, -4.3D-02, -1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 17.160984 8 C s 257 -11.393630 10 C s
232 -10.977016 9 C py 41 -9.173554 2 C s
205 -8.518014 8 C py 230 -8.050111 9 C s
122 6.644848 5 C s 334 -6.274188 17 H s
344 5.990499 18 H s 259 5.789344 10 C py
Vector 60 Occ=0.000000D+00 E= 1.338331D-01
MO Center= 1.8D+00, 3.8D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 4.065858 8 C s 206 3.804474 8 C pz
233 -3.477752 9 C pz 176 -2.573856 7 C s
179 -2.513015 7 C pz 260 2.363419 10 C pz
122 2.040770 5 C s 149 -1.887082 6 C s
178 1.693553 7 C py 152 1.469204 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.342192D-01
MO Center= 1.5D+00, 2.7D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 27.590563 8 C s 176 -17.839173 7 C s
122 13.597152 5 C s 149 -13.228743 6 C s
178 11.719248 7 C py 204 -10.523072 8 C px
230 8.693496 9 C s 344 -7.647797 18 H s
259 -6.775366 10 C py 257 -6.643430 10 C s
Vector 62 Occ=0.000000D+00 E= 1.362688D-01
MO Center= 1.1D+00, -1.1D+00, -1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 23.178885 5 C s 203 18.854271 8 C s
230 -12.287474 9 C s 204 -11.815581 8 C px
232 -10.259669 9 C py 41 -10.186875 2 C s
151 9.926403 6 C py 123 9.513851 5 C px
176 -9.378388 7 C s 257 -9.388051 10 C s
Vector 63 Occ=0.000000D+00 E= 1.413433D-01
MO Center= -2.1D-02, -6.5D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 5.789689 13 H s 284 -5.684984 12 H s
44 -5.234640 2 C pz 125 -5.160642 5 C pz
71 3.704320 3 C pz 152 2.254431 6 C pz
203 1.523706 8 C s 179 -1.049542 7 C pz
206 0.669698 8 C pz 257 -0.592123 10 C s
Vector 64 Occ=0.000000D+00 E= 1.416400D-01
MO Center= 2.9D-01, 1.2D+00, -5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 31.010254 8 C s 41 -18.100853 2 C s
122 13.978605 5 C s 176 -12.931311 7 C s
70 -11.040010 3 C py 178 10.835402 7 C py
69 -10.776053 3 C px 257 -9.789891 10 C s
230 9.312160 9 C s 151 -8.996699 6 C py
Vector 65 Occ=0.000000D+00 E= 1.519775D-01
MO Center= 2.6D-01, 4.1D-01, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 35.317469 2 C s 230 -24.275566 9 C s
123 17.839043 5 C px 70 17.171171 3 C py
176 15.915154 7 C s 69 14.334717 3 C px
257 -9.204963 10 C s 151 9.068029 6 C py
43 9.008414 2 C py 178 -8.229188 7 C py
Vector 66 Occ=0.000000D+00 E= 1.573394D-01
MO Center= 5.6D-02, 1.3D-01, -6.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.294667 2 C pz 284 4.432187 12 H s
294 -4.432365 13 H s 152 3.472371 6 C pz
71 -3.359556 3 C pz 179 -1.845345 7 C pz
233 1.406076 9 C pz 125 -0.747113 5 C pz
41 -0.713838 2 C s 69 -0.613594 3 C px
Vector 67 Occ=0.000000D+00 E= 1.598597D-01
MO Center= 5.1D-01, -1.1D-01, -4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.770160 5 C pz 260 -4.627760 10 C pz
294 3.070463 13 H s 284 -3.037036 12 H s
71 -2.507445 3 C pz 179 -1.785897 7 C pz
233 1.522386 9 C pz 44 -0.953962 2 C pz
123 0.924446 5 C px 206 0.690319 8 C pz
Vector 68 Occ=0.000000D+00 E= 1.646095D-01
MO Center= -9.9D-01, -9.3D-01, 8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 -14.801210 9 C s 41 13.485038 2 C s
123 12.141112 5 C px 258 8.183315 10 C px
68 8.059955 3 C s 69 7.497789 3 C px
122 7.338250 5 C s 42 5.959587 2 C px
70 5.699836 3 C py 149 -5.412548 6 C s
Vector 69 Occ=0.000000D+00 E= 1.700798D-01
MO Center= 5.3D-02, 9.9D-01, -1.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 17.224818 7 C s 41 16.364537 2 C s
70 10.118138 3 C py 205 -9.776479 8 C py
230 -9.756294 9 C s 122 -9.320884 5 C s
257 -8.127939 10 C s 203 6.969379 8 C s
68 -6.164538 3 C s 178 5.519811 7 C py
Vector 70 Occ=0.000000D+00 E= 1.758037D-01
MO Center= 4.1D-01, -3.7D-01, -6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.232741 5 C pz 179 3.833710 7 C pz
152 -3.778877 6 C pz 206 -3.776382 8 C pz
233 3.139809 9 C pz 260 -3.090008 10 C pz
284 -1.872861 12 H s 294 1.772169 13 H s
293 -1.565257 13 H s 283 1.548487 12 H s
Vector 71 Occ=0.000000D+00 E= 1.788732D-01
MO Center= 1.1D+00, 5.3D-01, -9.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 26.390988 8 C s 257 -12.084099 10 C s
149 -11.265766 6 C s 177 -8.996116 7 C px
231 -8.171147 9 C px 232 -6.515950 9 C py
314 6.028587 15 H s 304 -5.801567 14 H s
41 5.672496 2 C s 324 -5.242843 16 H s
Vector 72 Occ=0.000000D+00 E= 1.876967D-01
MO Center= 1.4D+00, -1.2D+00, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 15.033571 18 H s 41 -13.414407 2 C s
203 11.880316 8 C s 259 10.917116 10 C py
204 -9.859026 8 C px 334 -9.506503 17 H s
122 9.360765 5 C s 176 -8.787886 7 C s
230 8.486769 9 C s 232 -8.155738 9 C py
Vector 73 Occ=0.000000D+00 E= 1.895571D-01
MO Center= -1.3D-01, 4.4D-02, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 33.281678 5 C s 176 -32.102876 7 C s
68 24.815451 3 C s 41 -18.194182 2 C s
124 13.249493 5 C py 258 11.503027 10 C px
232 11.146852 9 C py 259 -10.599724 10 C py
70 -10.096206 3 C py 150 8.820104 6 C px
Vector 74 Occ=0.000000D+00 E= 2.020143D-01
MO Center= 4.0D-02, -2.6D-01, -6.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 35.169985 7 C s 230 -29.100267 9 C s
257 -21.269425 10 C s 205 -20.239141 8 C py
41 18.703517 2 C s 232 -16.656071 9 C py
203 13.745019 8 C s 122 -11.502853 5 C s
231 -9.400758 9 C px 68 -8.208581 3 C s
Vector 75 Occ=0.000000D+00 E= 2.149449D-01
MO Center= 7.2D-01, -1.2D-01, -7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 59.614672 9 C s 122 -47.851080 5 C s
68 -36.316091 3 C s 41 30.618237 2 C s
205 27.980959 8 C py 177 -25.032628 7 C px
257 19.256964 10 C s 151 -17.267906 6 C py
123 -13.347090 5 C px 232 12.321022 9 C py
Vector 76 Occ=0.000000D+00 E= 2.218259D-01
MO Center= 2.2D-01, -8.4D-01, -7.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 5.817226 10 C pz 233 -5.179370 9 C pz
206 4.066770 8 C pz 179 -4.039962 7 C pz
125 -3.915880 5 C pz 152 3.927899 6 C pz
149 2.610015 6 C s 203 -2.586842 8 C s
41 -2.502027 2 C s 176 1.737370 7 C s
Vector 77 Occ=0.000000D+00 E= 2.223353D-01
MO Center= 8.1D-01, 1.5D-01, -9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 39.243205 8 C s 149 -37.045702 6 C s
41 33.715809 2 C s 176 -27.059516 7 C s
177 -21.061874 7 C px 70 16.433399 3 C py
257 -16.336760 10 C s 68 -15.904832 3 C s
205 15.933892 8 C py 230 15.573605 9 C s
Vector 78 Occ=0.000000D+00 E= 2.258935D-01
MO Center= 1.4D-01, -4.1D-03, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 63.502372 8 C s 257 -31.627500 10 C s
122 27.584519 5 C s 232 -18.511037 9 C py
230 -17.687021 9 C s 149 -16.276101 6 C s
205 -15.785858 8 C py 258 -13.864267 10 C px
231 -12.623986 9 C px 41 -12.145526 2 C s
Vector 79 Occ=0.000000D+00 E= 2.290949D-01
MO Center= 5.7D-01, 6.3D-02, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 54.805401 5 C px 122 50.504487 5 C s
176 -44.485678 7 C s 41 43.908068 2 C s
230 -36.809320 9 C s 149 -34.786074 6 C s
68 34.205608 3 C s 70 21.979251 3 C py
151 21.670226 6 C py 69 18.438511 3 C px
Vector 80 Occ=0.000000D+00 E= 2.362792D-01
MO Center= 4.9D-01, 1.6D-01, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.892079 2 C s 70 12.439785 3 C py
69 10.724098 3 C px 149 -8.510993 6 C s
203 7.939208 8 C s 177 -5.266452 7 C px
122 -5.215294 5 C s 205 5.165532 8 C py
43 4.974357 2 C py 124 -3.933778 5 C py
Vector 81 Occ=0.000000D+00 E= 2.630627D-01
MO Center= -1.6D+00, -5.3D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 21.922853 7 C s 149 16.553782 6 C s
41 -16.027475 2 C s 123 -13.255161 5 C px
69 -12.674286 3 C px 122 -12.628596 5 C s
178 -9.812473 7 C py 203 -9.582334 8 C s
124 -8.862123 5 C py 259 7.529017 10 C py
Vector 82 Occ=0.000000D+00 E= 2.695219D-01
MO Center= -1.8D+00, 2.7D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.124315 5 C pz 294 3.895183 13 H s
44 -3.834127 2 C pz 284 -3.810075 12 H s
152 -3.774918 6 C pz 260 -3.361240 10 C pz
71 -2.655865 3 C pz 203 -2.663831 8 C s
179 2.288716 7 C pz 98 2.180194 4 O pz
Vector 83 Occ=0.000000D+00 E= 2.720662D-01
MO Center= 1.3D-01, 3.7D-01, 2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 23.389445 8 C s 68 -11.686745 3 C s
258 -10.941877 10 C px 149 -9.915436 6 C s
178 8.514415 7 C py 230 7.923348 9 C s
41 7.293444 2 C s 177 -6.926036 7 C px
257 -6.476756 10 C s 204 -6.169105 8 C px
Vector 84 Occ=0.000000D+00 E= 2.764750D-01
MO Center= 9.4D-01, -2.2D-03, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 51.072217 7 C s 230 -31.199994 9 C s
205 -30.069420 8 C py 257 -25.138127 10 C s
203 24.523756 8 C s 232 -24.138050 9 C py
231 -21.150349 9 C px 259 13.746479 10 C py
150 -12.759958 6 C px 68 -12.085299 3 C s
Vector 85 Occ=0.000000D+00 E= 2.814686D-01
MO Center= 7.3D-01, 3.3D-01, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 45.061439 8 C s 230 36.936545 9 C s
176 -33.842699 7 C s 41 -26.712237 2 C s
177 -18.634543 7 C px 258 -18.436507 10 C px
205 16.026975 8 C py 122 15.087134 5 C s
68 -14.985055 3 C s 69 -14.914246 3 C px
Vector 86 Occ=0.000000D+00 E= 2.873084D-01
MO Center= -4.8D-01, 4.4D-02, 4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -31.868313 8 C s 68 31.631234 3 C s
176 -24.769503 7 C s 122 24.374744 5 C s
151 19.639398 6 C py 230 -15.887046 9 C s
258 15.722447 10 C px 231 15.368727 9 C px
69 15.063855 3 C px 123 13.867938 5 C px
Vector 87 Occ=0.000000D+00 E= 2.951449D-01
MO Center= 3.9D-02, 2.4D-01, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -30.423277 8 C s 41 27.923472 2 C s
258 18.389733 10 C px 69 17.018136 3 C px
231 14.740798 9 C px 205 13.814318 8 C py
150 13.420588 6 C px 176 -12.039298 7 C s
257 11.167133 10 C s 70 9.721892 3 C py
Vector 88 Occ=0.000000D+00 E= 2.956811D-01
MO Center= -2.4D+00, -9.5D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.355856 2 C pz 294 -6.507703 13 H s
71 -6.154720 3 C pz 284 5.838325 12 H s
203 -5.442579 8 C s 41 4.894862 2 C s
258 3.230812 10 C px 17 -2.811118 1 O pz
293 -2.343145 13 H s 150 2.328227 6 C px
Vector 89 Occ=0.000000D+00 E= 2.979282D-01
MO Center= 8.2D-01, -2.9D-01, -8.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 35.717831 8 C s 41 -31.333025 2 C s
122 27.639657 5 C s 257 -19.098705 10 C s
232 -15.667343 9 C py 70 -14.149308 3 C py
204 -14.034155 8 C px 69 -12.400743 3 C px
205 -11.447806 8 C py 258 -10.639684 10 C px
Vector 90 Occ=0.000000D+00 E= 3.073186D-01
MO Center= -9.3D-01, -7.7D-01, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 45.667202 9 C s 68 -33.994931 3 C s
123 -30.295468 5 C px 41 -27.227566 2 C s
122 -24.638109 5 C s 258 -23.462036 10 C px
203 19.786153 8 C s 151 -18.502462 6 C py
69 -16.068111 3 C px 177 -15.961138 7 C px
Vector 91 Occ=0.000000D+00 E= 3.175438D-01
MO Center= -1.0D+00, -1.1D-01, 9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 28.263895 3 C py 41 25.703775 2 C s
123 17.767439 5 C px 149 -16.385998 6 C s
69 12.615819 3 C px 230 -11.760185 9 C s
124 -10.769613 5 C py 232 -9.572694 9 C py
257 -8.997256 10 C s 203 7.612928 8 C s
Vector 92 Occ=0.000000D+00 E= 3.339933D-01
MO Center= 8.6D-01, 1.5D-01, -8.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 32.615521 2 C s 122 -28.652721 5 C s
176 18.710225 7 C s 178 -13.219603 7 C py
70 12.585041 3 C py 68 -12.157481 3 C s
124 -10.051885 5 C py 69 9.682928 3 C px
177 -9.143557 7 C px 314 8.884614 15 H s
Vector 93 Occ=0.000000D+00 E= 3.436445D-01
MO Center= 1.6D+00, 5.0D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 -25.750771 9 C py 203 25.102039 8 C s
176 23.523298 7 C s 257 -18.745602 10 C s
258 -14.829606 10 C px 150 -14.253524 6 C px
230 -12.619648 9 C s 68 -12.388175 3 C s
259 11.243268 10 C py 205 -11.167513 8 C py
Vector 94 Occ=0.000000D+00 E= 3.461866D-01
MO Center= 7.0D-01, 6.4D-01, -6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 29.422286 8 C s 41 24.575014 2 C s
149 -24.687232 6 C s 204 -19.622570 8 C px
70 14.804918 3 C py 176 -14.500877 7 C s
178 11.408288 7 C py 257 -10.513143 10 C s
69 10.070298 3 C px 324 9.733329 16 H s
Vector 95 Occ=0.000000D+00 E= 3.613384D-01
MO Center= 4.6D-01, 3.4D-01, -4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -34.922625 8 C s 41 32.503557 2 C s
70 20.746778 3 C py 258 18.052090 10 C px
122 -17.824237 5 C s 69 17.363628 3 C px
151 15.805735 6 C py 178 -14.797809 7 C py
124 -13.752867 5 C py 230 -12.092379 9 C s
Vector 96 Occ=0.000000D+00 E= 3.697463D-01
MO Center= -7.9D-01, -5.7D-01, 7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 40.141398 8 C s 68 -26.925256 3 C s
258 -19.014538 10 C px 257 -16.796191 10 C s
150 -15.771310 6 C px 41 -12.180044 2 C s
70 -12.177711 3 C py 230 12.004518 9 C s
232 -11.459282 9 C py 231 -11.007738 9 C px
Vector 97 Occ=0.000000D+00 E= 3.873549D-01
MO Center= 4.3D-01, 9.0D-02, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 20.771142 5 C s 203 19.606512 8 C s
176 -13.550035 7 C s 123 10.741387 5 C px
149 -9.673645 6 C s 178 7.009015 7 C py
257 -6.351249 10 C s 68 6.129801 3 C s
14 5.443354 1 O s 231 5.083636 9 C px
Vector 98 Occ=0.000000D+00 E= 4.052870D-01
MO Center= -1.1D+00, -5.6D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.038878 2 C s 122 -16.951501 5 C s
68 -16.753118 3 C s 14 -13.958534 1 O s
230 11.721941 9 C s 344 11.203727 18 H s
150 -10.275866 6 C px 258 -10.175381 10 C px
259 9.952712 10 C py 176 8.779451 7 C s
Vector 99 Occ=0.000000D+00 E= 4.081883D-01
MO Center= -1.6D+00, 2.5D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 47.162377 2 C s 122 -30.848630 5 C s
68 -21.295369 3 C s 176 20.176501 7 C s
70 16.990007 3 C py 69 13.740406 3 C px
149 -9.752452 6 C s 43 9.045771 2 C py
151 -8.705290 6 C py 150 -8.372556 6 C px
Vector 100 Occ=0.000000D+00 E= 4.467563D-01
MO Center= 9.9D-01, 3.8D-01, -9.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.886057 5 C pz 71 -1.171602 3 C pz
260 -1.040781 10 C pz 152 -0.814152 6 C pz
40 -0.794517 2 C pz 67 0.653986 3 C pz
44 0.489986 2 C pz 148 0.327624 6 C pz
121 -0.316293 5 C pz 282 -0.313125 12 H s
Vector 101 Occ=0.000000D+00 E= 4.536965D-01
MO Center= 3.6D-01, 2.2D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.324910 2 C s 70 12.865764 3 C py
151 8.672948 6 C py 69 8.272473 3 C px
95 -7.362843 4 O s 124 -6.756967 5 C py
68 6.647489 3 C s 231 6.622455 9 C px
304 -5.690366 14 H s 344 5.382796 18 H s
Vector 102 Occ=0.000000D+00 E= 4.652188D-01
MO Center= -1.4D+00, -1.3D+00, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.415740 2 C pz 284 3.772693 12 H s
294 -3.786288 13 H s 283 2.563782 12 H s
293 -2.553156 13 H s 71 -1.728060 3 C pz
260 1.198824 10 C pz 17 -1.066602 1 O pz
282 -0.893736 12 H s 292 0.877553 13 H s
Vector 103 Occ=0.000000D+00 E= 4.797405D-01
MO Center= 1.1D+00, 2.4D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 19.783445 9 C s 123 -11.825095 5 C px
68 -11.747404 3 C s 122 -11.754105 5 C s
151 -9.407409 6 C py 177 -6.687105 7 C px
205 5.794286 8 C py 204 -5.755846 8 C px
258 -5.535637 10 C px 178 5.406033 7 C py
Vector 104 Occ=0.000000D+00 E= 4.919179D-01
MO Center= 7.0D-01, 4.5D-01, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 27.749706 5 C s 176 -20.001184 7 C s
68 17.776129 3 C s 41 -14.048518 2 C s
123 9.955726 5 C px 259 -8.879113 10 C py
124 8.691018 5 C py 150 7.534137 6 C px
230 -6.676372 9 C s 344 -6.521192 18 H s
Vector 105 Occ=0.000000D+00 E= 5.039842D-01
MO Center= -4.2D-01, -8.9D-01, 5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.335262 10 C pz 294 -0.769337 13 H s
256 -0.762137 10 C pz 284 0.717895 12 H s
233 -0.661258 9 C pz 71 0.607704 3 C pz
40 0.559965 2 C pz 283 -0.404086 12 H s
292 -0.390229 13 H s 78 0.386189 3 C d -1
Vector 106 Occ=0.000000D+00 E= 5.107609D-01
MO Center= 3.1D-01, -7.2D-03, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 12.451062 8 C s 176 9.396732 7 C s
68 -8.851617 3 C s 232 -8.252571 9 C py
257 -7.359597 10 C s 259 7.332681 10 C py
151 -6.952642 6 C py 122 -6.762035 5 C s
199 5.367560 8 C s 145 4.940343 6 C s
Vector 107 Occ=0.000000D+00 E= 5.181515D-01
MO Center= 4.4D-01, 4.8D-02, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 9.830349 9 C s 257 9.356344 10 C s
205 8.442047 8 C py 232 8.255375 9 C py
176 -7.603663 7 C s 41 7.108755 2 C s
203 -6.601700 8 C s 204 5.886864 8 C px
177 -5.096096 7 C px 324 -4.991475 16 H s
Vector 108 Occ=0.000000D+00 E= 5.216252D-01
MO Center= 1.8D+00, 3.4D-01, -1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 11.464331 7 C s 231 -6.808969 9 C px
203 5.790866 8 C s 68 -5.498661 3 C s
122 -4.642542 5 C s 150 -4.556942 6 C px
205 -4.373375 8 C py 69 -4.345678 3 C px
257 -4.362650 10 C s 70 -4.013581 3 C py
Vector 109 Occ=0.000000D+00 E= 5.219333D-01
MO Center= 2.4D+00, 5.2D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.368096 2 C pz 294 -1.272850 13 H s
284 1.222919 12 H s 202 -0.897680 8 C pz
176 0.891065 7 C s 229 -0.755549 9 C pz
206 0.630126 8 C pz 71 -0.541847 3 C pz
198 0.542444 8 C pz 203 0.543297 8 C s
Vector 110 Occ=0.000000D+00 E= 5.307517D-01
MO Center= 1.0D+00, 5.2D-01, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.607893 5 C pz 179 0.927858 7 C pz
260 -0.861688 10 C pz 175 -0.831640 7 C pz
40 -0.795378 2 C pz 283 -0.777560 12 H s
293 0.759268 13 H s 71 -0.663552 3 C pz
229 0.646692 9 C pz 148 -0.639426 6 C pz
Vector 111 Occ=0.000000D+00 E= 5.354915D-01
MO Center= 9.8D-01, 4.6D-01, -9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.733620 6 C s 145 3.235696 6 C s
70 -3.184731 3 C py 203 -2.877997 8 C s
122 2.828095 5 C s 68 2.745280 3 C s
41 -2.598914 2 C s 124 2.587481 5 C py
304 -2.557363 14 H s 118 -2.454864 5 C s
Vector 112 Occ=0.000000D+00 E= 5.449378D-01
MO Center= 9.9D-01, -4.2D-01, -1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 -11.344515 9 C s 68 11.047283 3 C s
122 9.592020 5 C s 177 5.374117 7 C px
259 -5.363809 10 C py 344 -5.122926 18 H s
151 4.939084 6 C py 203 -4.275668 8 C s
95 -4.096981 4 O s 205 -3.870152 8 C py
Vector 113 Occ=0.000000D+00 E= 5.519632D-01
MO Center= -5.8D-01, 2.9D-01, 5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 31.717053 2 C s 70 19.128410 3 C py
122 -16.875941 5 C s 203 -15.282220 8 C s
69 14.031993 3 C px 258 9.530016 10 C px
149 -7.969309 6 C s 43 7.556142 2 C py
123 6.816759 5 C px 118 -6.116717 5 C s
Vector 114 Occ=0.000000D+00 E= 5.625057D-01
MO Center= -3.9D-01, -7.8D-01, 3.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.248096 2 C pz 283 3.072848 12 H s
293 -3.064103 13 H s 44 2.752714 2 C pz
71 -2.739195 3 C pz 260 1.083258 10 C pz
233 -1.026979 9 C pz 152 0.942038 6 C pz
284 0.884119 12 H s 294 -0.842461 13 H s
Vector 115 Occ=0.000000D+00 E= 5.720891D-01
MO Center= 3.8D-01, 1.6D-01, -3.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.663852 5 C pz 284 1.999837 12 H s
44 1.985407 2 C pz 294 -1.982384 13 H s
71 -1.844447 3 C pz 40 -1.262036 2 C pz
260 -1.177173 10 C pz 233 1.139564 9 C pz
148 -0.898373 6 C pz 229 -0.845422 9 C pz
Vector 116 Occ=0.000000D+00 E= 5.819169D-01
MO Center= -9.3D-02, -8.6D-02, 8.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.360058 5 C s 176 -15.156829 7 C s
41 -13.633661 2 C s 68 10.373804 3 C s
69 -5.637722 3 C px 123 4.988465 5 C px
203 4.980188 8 C s 70 -4.511673 3 C py
273 -4.272629 11 H s 124 3.901566 5 C py
Vector 117 Occ=0.000000D+00 E= 5.956811D-01
MO Center= 1.0D+00, 2.9D-01, -1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.353086 2 C pz 125 1.707071 5 C pz
202 -1.477745 8 C pz 206 1.420445 8 C pz
67 -1.217151 3 C pz 293 -1.155093 13 H s
294 1.155102 13 H s 284 -1.129920 12 H s
283 1.120878 12 H s 175 0.840752 7 C pz
Vector 118 Occ=0.000000D+00 E= 5.988288D-01
MO Center= 5.6D-01, -1.9D-01, -5.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 32.910377 9 C s 123 -24.742102 5 C px
68 -24.083674 3 C s 122 -21.500318 5 C s
41 -18.282470 2 C s 258 -14.007688 10 C px
151 -13.536006 6 C py 177 -10.375281 7 C px
69 -9.690436 3 C px 70 -9.427849 3 C py
Vector 119 Occ=0.000000D+00 E= 6.090243D-01
MO Center= -1.6D-01, -4.5D-02, 2.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.885856 2 C s 203 13.671208 8 C s
149 -12.196971 6 C s 123 11.398180 5 C px
70 7.343100 3 C py 176 -5.892155 7 C s
257 -5.790083 10 C s 68 -5.282117 3 C s
177 -4.966224 7 C px 273 4.693514 11 H s
Vector 120 Occ=0.000000D+00 E= 6.147245D-01
MO Center= 7.5D-01, 9.7D-02, -7.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.761806 2 C pz 152 1.628051 6 C pz
148 -1.296917 6 C pz 179 -1.299133 7 C pz
293 -1.165644 13 H s 283 1.146015 12 H s
256 1.120066 10 C pz 175 0.984866 7 C pz
260 -0.959816 10 C pz 229 -0.930641 9 C pz
Vector 121 Occ=0.000000D+00 E= 6.301004D-01
MO Center= 3.4D-02, -1.5D-01, 1.8D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.728451 2 C pz 67 -1.166207 3 C pz
179 1.090118 7 C pz 121 0.990186 5 C pz
206 -0.898798 8 C pz 175 -0.786466 7 C pz
282 0.775352 12 H s 293 -0.773497 13 H s
292 -0.762804 13 H s 283 0.748987 12 H s
Vector 122 Occ=0.000000D+00 E= 6.396480D-01
MO Center= -4.8D-01, -8.1D-01, 4.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -15.811352 8 C s 68 14.614152 3 C s
176 -11.080826 7 C s 258 9.242798 10 C px
122 9.152420 5 C s 232 9.092404 9 C py
69 8.985559 3 C px 231 7.309360 9 C px
230 -6.885623 9 C s 150 6.596828 6 C px
Vector 123 Occ=0.000000D+00 E= 6.476957D-01
MO Center= 1.2D+00, 3.1D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.169324 5 C pz 260 -3.112616 10 C pz
152 -2.735987 6 C pz 233 2.738512 9 C pz
206 -2.575499 8 C pz 179 2.460647 7 C pz
202 1.487410 8 C pz 229 -1.465236 9 C pz
148 1.434190 6 C pz 121 -1.348822 5 C pz
Vector 124 Occ=0.000000D+00 E= 6.515110D-01
MO Center= 5.9D-01, 6.6D-01, -6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 17.888755 5 C s 230 -13.981067 9 C s
41 -11.555542 2 C s 68 10.590767 3 C s
177 9.962016 7 C px 123 8.753213 5 C px
205 -7.697974 8 C py 151 6.054689 6 C py
70 -5.951792 3 C py 119 5.092304 5 C px
Vector 125 Occ=0.000000D+00 E= 6.648021D-01
MO Center= 2.1D+00, 6.7D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 19.123950 8 C s 257 -12.766953 10 C s
230 -10.584631 9 C s 232 -8.579389 9 C py
149 -7.034287 6 C s 41 6.761194 2 C s
231 -6.634257 9 C px 204 5.663155 8 C px
123 5.447372 5 C px 323 -4.836624 16 H s
Vector 126 Occ=0.000000D+00 E= 6.668041D-01
MO Center= 9.0D-01, 3.0D-01, -8.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.382321 5 C pz 125 -1.245028 5 C pz
44 0.937761 2 C pz 203 0.901392 8 C s
67 -0.861926 3 C pz 230 -0.692998 9 C s
294 -0.674334 13 H s 257 -0.629797 10 C s
284 0.611946 12 H s 202 -0.563914 8 C pz
Vector 127 Occ=0.000000D+00 E= 6.683203D-01
MO Center= 2.1D+00, 5.3D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 22.502503 2 C s 176 -15.580930 7 C s
205 12.933142 8 C py 123 12.099026 5 C px
231 11.980018 9 C px 70 11.742884 3 C py
149 -10.449490 6 C s 151 9.173415 6 C py
69 8.852012 3 C px 172 7.581567 7 C s
Vector 128 Occ=0.000000D+00 E= 6.708851D-01
MO Center= -3.6D-01, -1.1D+00, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 35.807307 2 C s 123 17.130263 5 C px
149 -12.675274 6 C s 203 12.192502 8 C s
257 -8.185703 10 C s 70 7.967685 3 C py
230 -7.734363 9 C s 69 7.134703 3 C px
43 6.093715 2 C py 150 -6.045490 6 C px
Vector 129 Occ=0.000000D+00 E= 6.769705D-01
MO Center= 1.1D+00, 4.4D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.402599 10 C pz 256 -0.934962 10 C pz
233 -0.887142 9 C pz 125 -0.861554 5 C pz
44 0.834559 2 C pz 293 -0.824700 13 H s
40 0.769629 2 C pz 41 0.729138 2 C s
175 0.730837 7 C pz 294 -0.729560 13 H s
Vector 130 Occ=0.000000D+00 E= 6.885263D-01
MO Center= 6.7D-01, 1.2D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 19.490667 9 C s 41 17.783516 2 C s
176 -16.717539 7 C s 205 15.828295 8 C py
232 15.030087 9 C py 257 12.441434 10 C s
177 -11.406044 7 C px 203 -10.424457 8 C s
122 -9.950702 5 C s 259 -8.336217 10 C py
Vector 131 Occ=0.000000D+00 E= 6.954850D-01
MO Center= 6.5D-01, 1.0D-01, -6.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.281500 3 C pz 176 -0.928971 7 C s
40 -0.851955 2 C pz 121 -0.746886 5 C pz
256 0.504886 10 C pz 149 -0.464023 6 C s
282 -0.459250 12 H s 292 0.448847 13 H s
230 0.444082 9 C s 205 0.422996 8 C py
Vector 132 Occ=0.000000D+00 E= 7.062160D-01
MO Center= 1.2D+00, 1.5D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 37.988277 8 C s 122 27.659958 5 C s
41 -23.184334 2 C s 176 -22.328979 7 C s
258 -14.883911 10 C px 178 13.730622 7 C py
204 -13.620767 8 C px 149 -12.136152 6 C s
257 -11.936183 10 C s 69 -10.886101 3 C px
Vector 133 Occ=0.000000D+00 E= 7.388680D-01
MO Center= -1.0D+00, -1.5D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.493098 5 C s 68 8.477385 3 C s
230 -8.092304 9 C s 123 7.476891 5 C px
14 -6.521917 1 O s 176 -5.400586 7 C s
41 4.885027 2 C s 258 4.369408 10 C px
173 -4.161127 7 C px 147 -4.099924 6 C py
Vector 134 Occ=0.000000D+00 E= 7.449768D-01
MO Center= 5.2D-01, 1.4D-01, -5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.695132 5 C pz 44 1.621323 2 C pz
125 -1.505872 5 C pz 40 1.444192 2 C pz
67 -1.293900 3 C pz 260 1.217074 10 C pz
294 -1.195448 13 H s 152 1.187696 6 C pz
284 1.170059 12 H s 293 -1.002851 13 H s
Vector 135 Occ=0.000000D+00 E= 7.548082D-01
MO Center= -1.4D-02, 7.4D-01, 3.2D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 20.953630 8 C s 122 18.377412 5 C s
176 -16.087400 7 C s 149 -15.389177 6 C s
123 9.981039 5 C px 257 -9.878677 10 C s
178 9.457722 7 C py 124 8.003377 5 C py
172 7.953943 7 C s 230 -7.653678 9 C s
Vector 136 Occ=0.000000D+00 E= 7.712992D-01
MO Center= 3.6D-01, 1.8D-01, -3.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.287821 2 C pz 67 -1.091242 3 C pz
256 -0.724483 10 C pz 175 -0.628907 7 C pz
293 -0.611408 13 H s 283 0.576139 12 H s
148 0.470888 6 C pz 320 0.467059 15 H pz
121 0.415349 5 C pz 229 0.415722 9 C pz
Vector 137 Occ=0.000000D+00 E= 7.828734D-01
MO Center= 2.5D+00, 1.7D-01, -2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 21.883585 9 C s 203 -17.536870 8 C s
122 -14.745737 5 C s 257 13.803728 10 C s
123 -12.453616 5 C px 232 12.487832 9 C py
226 -10.944191 9 C s 178 9.273712 7 C py
149 8.858140 6 C s 151 -8.243897 6 C py
Vector 138 Occ=0.000000D+00 E= 7.862552D-01
MO Center= 1.4D+00, 1.4D+00, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 29.121031 8 C s 122 23.096285 5 C s
149 -15.061902 6 C s 257 -14.884351 10 C s
176 -13.558694 7 C s 230 -13.486571 9 C s
204 -12.434978 8 C px 151 11.187342 6 C py
123 10.817089 5 C px 199 -10.227208 8 C s
Vector 139 Occ=0.000000D+00 E= 7.950310D-01
MO Center= 1.9D+00, 2.5D-02, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 13.510670 5 C px 230 -12.143358 9 C s
68 8.120438 3 C s 122 7.721688 5 C s
41 7.542094 2 C s 226 7.487429 9 C s
151 6.790293 6 C py 253 -6.678998 10 C s
70 6.515076 3 C py 204 6.477729 8 C px
Vector 140 Occ=0.000000D+00 E= 7.981942D-01
MO Center= 1.5D+00, 3.3D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 23.474390 7 C s 230 -19.430196 9 C s
205 -10.291298 8 C py 232 -8.996501 9 C py
41 8.618871 2 C s 259 7.867531 10 C py
124 -7.373380 5 C py 201 7.314986 8 C py
122 -7.258509 5 C s 173 -6.804361 7 C px
Vector 141 Occ=0.000000D+00 E= 8.010975D-01
MO Center= -3.1D-01, -1.5D-01, 3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.658712 9 C s 123 -0.973932 5 C px
67 0.814673 3 C pz 232 0.723850 9 C py
176 -0.714054 7 C s 121 -0.696913 5 C pz
125 0.688693 5 C pz 257 0.686247 10 C s
122 -0.657668 5 C s 229 -0.657611 9 C pz
Vector 142 Occ=0.000000D+00 E= 8.061961D-01
MO Center= 1.3D+00, 4.7D-01, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 23.023482 8 C s 149 -13.026962 6 C s
122 12.073553 5 C s 257 -11.640377 10 C s
123 8.610985 5 C px 176 -7.806031 7 C s
178 7.778046 7 C py 232 -7.501108 9 C py
118 -6.994436 5 C s 41 5.849797 2 C s
Vector 143 Occ=0.000000D+00 E= 8.212859D-01
MO Center= 5.4D-01, 2.0D-01, -5.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.866347 5 C s 41 -15.714255 2 C s
203 14.668627 8 C s 176 -12.403053 7 C s
70 -10.085600 3 C py 124 8.712606 5 C py
68 7.011333 3 C s 259 -6.910172 10 C py
178 6.283033 7 C py 253 5.709895 10 C s
Vector 144 Occ=0.000000D+00 E= 8.295728D-01
MO Center= 3.8D-01, 5.8D-01, -3.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 23.012700 8 C s 41 -16.120587 2 C s
230 10.555135 9 C s 258 -9.981181 10 C px
69 -9.392780 3 C px 70 -9.429136 3 C py
176 -8.647882 7 C s 122 8.444679 5 C s
172 7.493435 7 C s 68 -7.328711 3 C s
Vector 145 Occ=0.000000D+00 E= 8.579834D-01
MO Center= -2.9D-01, -4.8D-01, 2.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.389022 2 C s 203 8.923311 8 C s
118 -6.829515 5 C s 149 -6.002899 6 C s
257 -5.167765 10 C s 37 5.019736 2 C s
254 -5.040265 10 C px 64 4.685766 3 C s
95 -4.164311 4 O s 14 -3.390694 1 O s
Vector 146 Occ=0.000000D+00 E= 8.665002D-01
MO Center= 1.3D-01, -1.2D-01, -1.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 17.858650 8 C s 122 16.777015 5 C s
176 -10.154027 7 C s 149 -8.546837 6 C s
257 -8.218391 10 C s 120 -8.069944 5 C py
254 7.810065 10 C px 204 -7.750515 8 C px
41 -7.419172 2 C s 230 -5.662904 9 C s
Vector 147 Occ=0.000000D+00 E= 9.279596D-01
MO Center= 1.5D-02, -5.1D-01, -4.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.120003 5 C pz 256 1.055013 10 C pz
260 -0.961164 10 C pz 229 -0.859876 9 C pz
121 -0.817269 5 C pz 340 0.608610 17 H pz
78 0.594076 3 C d -1 233 0.559860 9 C pz
148 -0.510172 6 C pz 71 -0.470247 3 C pz
Vector 148 Occ=0.000000D+00 E= 9.415442D-01
MO Center= -3.7D-01, -3.9D-01, 3.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 12.973355 5 C py 145 -11.674378 6 C s
253 11.077794 10 C s 66 -5.179256 3 C py
95 4.660425 4 O s 65 4.317470 3 C px
147 3.893975 6 C py 226 -2.749543 9 C s
172 2.392044 7 C s 91 2.171476 4 O s
Vector 149 Occ=0.000000D+00 E= 9.519530D-01
MO Center= 7.9D-01, 8.1D-02, -8.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.350558 2 C pz 40 1.152338 2 C pz
284 1.113377 12 H s 294 -1.082871 13 H s
256 -1.068528 10 C pz 320 0.679490 15 H pz
71 -0.625656 3 C pz 283 0.617149 12 H s
350 0.604914 18 H pz 282 0.582822 12 H s
Vector 150 Occ=0.000000D+00 E= 9.584407D-01
MO Center= 4.4D-01, -2.6D-02, -4.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 11.844435 8 C s 68 -8.767457 3 C s
37 8.357301 2 C s 258 -8.382563 10 C px
176 8.309364 7 C s 232 -7.084381 9 C py
226 -5.558545 9 C s 69 -5.436500 3 C px
150 -5.330031 6 C px 118 5.151941 5 C s
Vector 151 Occ=0.000000D+00 E= 9.717598D-01
MO Center= -3.5D-01, 2.2D-02, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -8.801643 8 C s 118 -8.676854 5 C s
64 8.579516 3 C s 69 6.528611 3 C px
68 6.467110 3 C s 258 6.287584 10 C px
119 5.622421 5 C px 70 5.463555 3 C py
150 5.129468 6 C px 65 5.079007 3 C px
Vector 152 Occ=0.000000D+00 E= 9.845441D-01
MO Center= 5.4D-01, -2.5D-01, -5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 14.724531 10 C s 122 13.407921 5 C s
68 12.737841 3 C s 176 -12.475479 7 C s
37 -10.504237 2 C s 119 -9.803827 5 C px
120 9.167367 5 C py 203 -9.000634 8 C s
230 -8.442572 9 C s 258 8.387392 10 C px
Vector 153 Occ=0.000000D+00 E= 1.000543D+00
MO Center= -4.9D-01, -8.0D-01, 3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.111399 2 C pz 67 -1.300856 3 C pz
121 1.095795 5 C pz 148 -1.029063 6 C pz
293 -0.895664 13 H s 283 0.856413 12 H s
256 -0.808640 10 C pz 175 0.789596 7 C pz
229 0.760566 9 C pz 288 -0.735396 12 H px
Vector 154 Occ=0.000000D+00 E= 1.012887D+00
MO Center= 5.4D-01, 1.3D-01, 3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.548866 9 C s 176 3.206930 7 C s
118 -3.024836 5 C s 199 -2.470608 8 C s
200 2.310928 8 C px 259 1.904486 10 C py
232 -1.890364 9 C py 122 -1.807019 5 C s
227 -1.717311 9 C px 14 -1.632271 1 O s
Vector 155 Occ=0.000000D+00 E= 1.013465D+00
MO Center= -1.1D-01, -1.1D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.649721 9 C s 176 5.995463 7 C s
118 -5.554221 5 C s 199 -4.661146 8 C s
200 4.603077 8 C px 232 -3.548738 9 C py
259 3.555623 10 C py 227 -3.421661 9 C px
122 -3.252172 5 C s 14 -3.053160 1 O s
Vector 156 Occ=0.000000D+00 E= 1.039301D+00
MO Center= -8.2D-02, -3.3D-02, 8.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.808154 5 C s 145 -6.780618 6 C s
203 6.297409 8 C s 124 5.893650 5 C py
259 -5.037446 10 C py 64 -4.807449 3 C s
37 4.779367 2 C s 178 4.562630 7 C py
344 -4.498903 18 H s 95 4.170358 4 O s
Vector 157 Occ=0.000000D+00 E= 1.045391D+00
MO Center= 1.5D+00, 1.2D+00, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 2.270975 7 C pz 202 -1.755518 8 C pz
148 -1.720855 6 C pz 121 0.886580 5 C pz
179 -0.788704 7 C pz 310 0.781450 14 H pz
229 0.676584 9 C pz 206 0.621691 8 C pz
330 0.614296 16 H pz 213 -0.556489 8 C d -1
Vector 158 Occ=0.000000D+00 E= 1.063302D+00
MO Center= -1.2D+00, -4.9D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.196942 2 C s 120 -9.207023 5 C py
145 8.911540 6 C s 253 -8.884449 10 C s
37 8.157284 2 C s 203 -6.653682 8 C s
230 -6.425809 9 C s 66 5.886901 3 C py
65 5.579507 3 C px 69 5.312813 3 C px
Vector 159 Occ=0.000000D+00 E= 1.065530D+00
MO Center= 8.3D-01, -4.0D-01, -8.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.856632 9 C pz 256 -1.819513 10 C pz
121 1.296924 5 C pz 202 -1.276105 8 C pz
350 0.801398 18 H pz 71 -0.685534 3 C pz
148 -0.676663 6 C pz 233 -0.652714 9 C pz
94 -0.617037 4 O pz 40 -0.595739 2 C pz
Vector 160 Occ=0.000000D+00 E= 1.070575D+00
MO Center= -1.0D+00, -7.4D-01, 1.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.243180 2 C pz 40 1.849064 2 C pz
17 -1.363728 1 O pz 284 1.357872 12 H s
294 -1.360596 13 H s 71 -1.248032 3 C pz
282 1.238494 12 H s 292 -1.241210 13 H s
13 1.138038 1 O pz 53 -0.862507 2 C d 1
Vector 161 Occ=0.000000D+00 E= 1.086456D+00
MO Center= -2.2D+00, -6.2D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.532153 5 C s 68 18.987300 3 C s
145 14.609320 6 C s 230 -13.822241 9 C s
41 -11.900432 2 C s 172 -9.754665 7 C s
95 -8.915127 4 O s 151 8.925029 6 C py
199 8.770549 8 C s 176 -8.102743 7 C s
Vector 162 Occ=0.000000D+00 E= 1.099669D+00
MO Center= -2.3D-01, -2.4D-01, 2.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 20.873673 3 C s 118 -16.482310 5 C s
119 16.501688 5 C px 65 11.843154 3 C px
41 7.121402 2 C s 226 4.914798 9 C s
123 4.432974 5 C px 146 -4.336870 6 C px
254 -4.245859 10 C px 253 -3.892661 10 C s
Vector 163 Occ=0.000000D+00 E= 1.105857D+00
MO Center= -6.4D-01, 6.2D-01, 6.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.072898 3 C pz 94 1.742583 4 O pz
125 -1.611030 5 C pz 98 -1.503464 4 O pz
44 -1.042153 2 C pz 40 -0.642766 2 C pz
320 -0.599128 15 H pz 152 0.544417 6 C pz
78 -0.539144 3 C d -1 90 -0.532805 4 O pz
Vector 164 Occ=0.000000D+00 E= 1.117556D+00
MO Center= 2.5D-01, -9.5D-02, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 12.536658 9 C s 253 -11.859627 10 C s
70 -6.416716 3 C py 199 -5.777694 8 C s
41 -5.728655 2 C s 119 5.520562 5 C px
227 -4.976187 9 C px 255 -4.455103 10 C py
124 4.049056 5 C py 254 -3.675448 10 C px
Vector 165 Occ=0.000000D+00 E= 1.122643D+00
MO Center= 4.4D-01, 2.0D-01, -3.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.770513 2 C s 70 1.286569 3 C py
71 -1.178591 3 C pz 145 -1.180414 6 C s
176 0.931167 7 C s 94 -0.919952 4 O pz
98 0.827782 4 O pz 122 -0.770530 5 C s
230 -0.740296 9 C s 340 0.715324 17 H pz
Vector 166 Occ=0.000000D+00 E= 1.125291D+00
MO Center= -9.3D-01, 5.1D-01, 9.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.052187 2 C s 226 16.897171 9 C s
145 -14.869350 6 C s 253 -13.598200 10 C s
64 13.039537 3 C s 70 11.758044 3 C py
199 -11.631347 8 C s 172 9.917511 7 C s
118 9.621952 5 C s 176 9.624602 7 C s
Vector 167 Occ=0.000000D+00 E= 1.141903D+00
MO Center= -7.7D-01, -4.2D-01, 7.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.903801 2 C pz 294 -1.672933 13 H s
284 1.664064 12 H s 125 -1.470672 5 C pz
121 1.371452 5 C pz 13 1.299055 1 O pz
256 -1.035852 10 C pz 17 -0.945097 1 O pz
152 0.904116 6 C pz 260 0.890738 10 C pz
Vector 168 Occ=0.000000D+00 E= 1.162543D+00
MO Center= 6.5D-01, 5.3D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 29.450259 7 C s 199 -24.712316 8 C s
226 22.219803 9 C s 253 -21.643124 10 C s
145 -20.035345 6 C s 118 17.253873 5 C s
200 12.620516 8 C px 203 -12.051880 8 C s
174 -11.637554 7 C py 146 -11.505953 6 C px
Vector 169 Occ=0.000000D+00 E= 1.186295D+00
MO Center= 2.3D-01, -2.8D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 24.114577 5 C s 145 -24.135809 6 C s
172 23.683126 7 C s 199 -22.985906 8 C s
253 -15.845668 10 C s 41 -15.111509 2 C s
226 15.031565 9 C s 119 11.846895 5 C px
174 -11.274954 7 C py 147 10.929390 6 C py
Vector 170 Occ=0.000000D+00 E= 1.194819D+00
MO Center= -5.2D-02, -1.0D-01, 4.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -24.662821 10 C s 118 23.951565 5 C s
226 19.102906 9 C s 255 -11.835588 10 C py
199 -11.305268 8 C s 145 -10.752775 6 C s
119 8.630875 5 C px 172 6.762973 7 C s
227 -6.294239 9 C px 228 6.026974 9 C py
Vector 171 Occ=0.000000D+00 E= 1.205716D+00
MO Center= 6.8D-01, 5.7D-02, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.593831 3 C s 119 9.484295 5 C px
199 8.093110 8 C s 253 -7.069977 10 C s
145 -6.243377 6 C s 41 5.346087 2 C s
65 5.238850 3 C px 123 4.972339 5 C px
228 -4.818101 9 C py 146 -4.627581 6 C px
Vector 172 Occ=0.000000D+00 E= 1.211659D+00
MO Center= -1.4D+00, -9.1D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.848915 2 C pz 284 1.938673 12 H s
294 -1.915497 13 H s 292 1.493572 13 H s
282 -1.477827 12 H s 51 1.433399 2 C d -1
13 1.408712 1 O pz 71 -1.182882 3 C pz
40 -1.107238 2 C pz 293 -1.041869 13 H s
Vector 173 Occ=0.000000D+00 E= 1.243905D+00
MO Center= 5.4D-02, 6.8D-02, -2.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -13.714116 7 C s 145 13.254194 6 C s
253 11.299357 10 C s 41 10.545392 2 C s
119 -10.131415 5 C px 122 -9.213467 5 C s
64 -8.646358 3 C s 176 8.534948 7 C s
146 8.000003 6 C px 226 -7.375797 9 C s
Vector 174 Occ=0.000000D+00 E= 1.246302D+00
MO Center= -4.7D-01, -6.3D-01, 7.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.759355 2 C pz 172 1.060676 7 C s
253 -1.040338 10 C s 53 -1.004513 2 C d 1
145 -0.944649 6 C s 119 0.834276 5 C px
51 0.825537 2 C d -1 44 -0.805910 2 C pz
188 0.757380 7 C d 1 67 -0.717019 3 C pz
Vector 175 Occ=0.000000D+00 E= 1.260425D+00
MO Center= 5.9D-02, 3.5D-01, -3.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.786427 2 C s 70 12.682918 3 C py
145 12.236465 6 C s 122 -10.474433 5 C s
120 -9.206683 5 C py 230 7.836018 9 C s
69 7.752067 3 C px 149 -7.748773 6 C s
205 7.732474 8 C py 177 -7.292459 7 C px
Vector 176 Occ=0.000000D+00 E= 1.284168D+00
MO Center= 4.7D-01, -2.6D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.064237 8 C s 41 7.745027 2 C s
37 7.134448 2 C s 64 -6.652050 3 C s
226 -5.160046 9 C s 230 4.807607 9 C s
228 -3.925472 9 C py 14 -3.244969 1 O s
39 3.231407 2 C py 119 -3.224670 5 C px
Vector 177 Occ=0.000000D+00 E= 1.294968D+00
MO Center= 7.9D-01, 1.6D-01, -7.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.562270 2 C pz 44 -1.358814 2 C pz
282 1.119695 12 H s 292 -1.115869 13 H s
284 -1.077120 12 H s 294 1.078770 13 H s
161 -0.820646 6 C d 1 67 -0.798676 3 C pz
132 0.790072 5 C d -1 121 0.760665 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.308328D+00
MO Center= 1.4D+00, 2.2D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 9.393044 7 C s 230 -8.995792 9 C s
41 6.197445 2 C s 118 5.760483 5 C s
254 5.661486 10 C px 228 5.200230 9 C py
205 -4.802430 8 C py 64 -4.280805 3 C s
201 4.192584 8 C py 199 -4.092019 8 C s
Vector 179 Occ=0.000000D+00 E= 1.312550D+00
MO Center= 8.5D-01, 3.2D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.211280 2 C s 230 -8.114957 9 C s
203 -7.902362 8 C s 145 -7.018401 6 C s
68 6.755591 3 C s 69 6.515075 3 C px
37 5.637306 2 C s 258 5.565016 10 C px
70 5.512529 3 C py 123 5.537000 5 C px
Vector 180 Occ=0.000000D+00 E= 1.335430D+00
MO Center= 9.8D-01, 1.0D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.132505 2 C s 37 4.914283 2 C s
254 4.485626 10 C px 64 -4.441760 3 C s
199 -4.436717 8 C s 122 -4.014478 5 C s
227 3.897575 9 C px 203 3.299607 8 C s
204 3.217068 8 C px 259 3.119589 10 C py
Vector 181 Occ=0.000000D+00 E= 1.335832D+00
MO Center= 5.6D-01, 2.1D-01, -3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.871174 2 C s 37 3.250388 2 C s
64 -2.930297 3 C s 254 2.915597 10 C px
122 -2.689781 5 C s 199 -2.697178 8 C s
227 2.528884 9 C px 203 2.026192 8 C s
149 -2.008406 6 C s 40 -1.997498 2 C pz
Vector 182 Occ=0.000000D+00 E= 1.344585D+00
MO Center= 7.5D-01, 5.1D-01, -7.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -11.151090 8 C s 172 10.749006 7 C s
68 8.729419 3 C s 257 6.365168 10 C s
176 -6.267020 7 C s 258 5.390219 10 C px
119 -5.171725 5 C px 151 5.101711 6 C py
65 -4.792082 3 C px 231 4.591063 9 C px
Vector 183 Occ=0.000000D+00 E= 1.348563D+00
MO Center= -5.5D-01, -7.4D-01, 4.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.030880 2 C s 122 -9.055901 5 C s
173 7.950015 7 C px 201 -7.218340 8 C py
118 -7.072655 5 C s 230 6.942137 9 C s
14 -6.270839 1 O s 145 5.669962 6 C s
120 5.593734 5 C py 146 5.516760 6 C px
Vector 184 Occ=0.000000D+00 E= 1.353836D+00
MO Center= 1.5D+00, 2.7D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 16.667375 9 C s 226 -12.041281 9 C s
201 -9.252035 8 C py 68 -8.848295 3 C s
203 8.736209 8 C s 176 -8.659382 7 C s
145 8.262323 6 C s 173 8.267446 7 C px
205 7.148083 8 C py 177 -6.948772 7 C px
Vector 185 Occ=0.000000D+00 E= 1.368552D+00
MO Center= 9.4D-01, 4.3D-01, -9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.592638 2 C s 70 4.319488 3 C py
253 -4.319698 10 C s 145 4.228011 6 C s
172 4.079416 7 C s 69 3.931389 3 C px
203 -3.744931 8 C s 120 -3.685010 5 C py
118 -3.171097 5 C s 258 3.174005 10 C px
Vector 186 Occ=0.000000D+00 E= 1.383309D+00
MO Center= 1.2D+00, 3.6D-01, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.221851 10 C d -1 40 1.204659 2 C pz
186 1.145830 7 C d -1 282 0.874826 12 H s
292 -0.868301 13 H s 320 -0.810573 15 H pz
350 -0.772276 18 H pz 161 -0.721492 6 C d 1
293 -0.693620 13 H s 188 -0.673411 7 C d 1
Vector 187 Occ=0.000000D+00 E= 1.388144D+00
MO Center= 1.0D+00, 2.5D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.138844 8 C d 1 40 -1.020601 2 C pz
134 -0.964540 5 C d 1 242 -0.911644 9 C d 1
67 0.871555 3 C pz 159 0.713395 6 C d -1
340 -0.712069 17 H pz 330 0.694488 16 H pz
240 -0.636091 9 C d -1 80 -0.599491 3 C d 1
Vector 188 Occ=0.000000D+00 E= 1.395565D+00
MO Center= 1.2D+00, 3.9D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.758545 8 C s 118 7.147574 5 C s
226 -6.550951 9 C s 172 -6.428779 7 C s
230 5.851075 9 C s 68 -5.325209 3 C s
122 -5.219423 5 C s 200 -4.112032 8 C px
151 -3.928026 6 C py 64 -3.694143 3 C s
Vector 189 Occ=0.000000D+00 E= 1.422701D+00
MO Center= -1.4D+00, -4.3D-01, 1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 8.749154 5 C s 147 7.724999 6 C py
120 7.590856 5 C py 41 6.818657 2 C s
145 -5.784108 6 C s 173 5.181409 7 C px
254 -4.782811 10 C px 199 -4.588976 8 C s
201 -4.109919 8 C py 146 3.975911 6 C px
Vector 190 Occ=0.000000D+00 E= 1.438663D+00
MO Center= -1.3D+00, -1.7D+00, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.163935 2 C pz 292 -3.285345 13 H s
282 3.251297 12 H s 283 2.948699 12 H s
293 -2.903526 13 H s 36 1.992700 2 C pz
290 1.783242 12 H pz 300 1.601393 13 H pz
44 1.446333 2 C pz 51 -1.452681 2 C d -1
Vector 191 Occ=0.000000D+00 E= 1.444958D+00
MO Center= -6.1D-01, -3.1D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 14.491913 5 C py 254 -11.598860 10 C px
147 9.969636 6 C py 173 9.566143 7 C px
201 -9.207589 8 C py 227 -8.012607 9 C px
146 7.774001 6 C px 228 -6.219388 9 C py
118 6.020261 5 C s 176 -5.590239 7 C s
Vector 192 Occ=0.000000D+00 E= 1.470745D+00
MO Center= 1.0D-01, -5.8D-01, -1.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -8.999913 7 C s 253 -8.931946 10 C s
123 8.559805 5 C px 122 8.410597 5 C s
41 7.202165 2 C s 68 7.034595 3 C s
64 -5.579514 3 C s 149 -5.247083 6 C s
226 5.245367 9 C s 255 -5.170546 10 C py
Vector 193 Occ=0.000000D+00 E= 1.499861D+00
MO Center= 2.3D+00, 1.7D+00, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 7.767048 7 C py 204 -7.522153 8 C px
203 6.407547 8 C s 172 -6.191392 7 C s
145 6.046533 6 C s 199 5.909062 8 C s
174 5.687734 7 C py 149 -5.593462 6 C s
118 -5.526912 5 C s 200 -5.089429 8 C px
Vector 194 Occ=0.000000D+00 E= 1.508200D+00
MO Center= 1.5D+00, 4.0D-01, -1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.916256 5 C s 203 13.886473 8 C s
123 13.422376 5 C px 230 -12.800762 9 C s
257 -9.686949 10 C s 232 -9.489262 9 C py
151 7.633611 6 C py 149 -6.097011 6 C s
204 -6.110669 8 C px 41 5.400433 2 C s
Vector 195 Occ=0.000000D+00 E= 1.519693D+00
MO Center= -5.4D-02, -1.1D+00, 8.6D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 10.915644 8 C s 122 5.596972 5 C s
118 4.940617 5 C s 255 -4.961644 10 C py
254 4.923819 10 C px 178 4.739747 7 C py
259 -4.675443 10 C py 228 4.507193 9 C py
343 -4.299357 18 H s 70 -3.697537 3 C py
Vector 196 Occ=0.000000D+00 E= 1.550306D+00
MO Center= -1.6D+00, -1.3D+00, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.390200 2 C s 122 -10.225110 5 C s
176 6.026585 7 C s 70 5.316047 3 C py
68 -4.938572 3 C s 37 4.637956 2 C s
69 4.326569 3 C px 283 -3.689477 12 H s
293 -3.688075 13 H s 226 3.031831 9 C s
Vector 197 Occ=0.000000D+00 E= 1.572719D+00
MO Center= -8.3D-01, -2.6D-01, 7.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.306542 2 C s 123 9.498311 5 C px
149 -6.044732 6 C s 230 -5.834470 9 C s
69 5.516174 3 C px 120 5.250749 5 C py
176 -4.574321 7 C s 254 -4.573625 10 C px
70 4.400069 3 C py 37 4.353927 2 C s
Vector 198 Occ=0.000000D+00 E= 1.574768D+00
MO Center= 1.2D+00, 5.6D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.605587 5 C pz 260 -1.449353 10 C pz
152 -1.434139 6 C pz 233 1.381227 9 C pz
179 1.371556 7 C pz 206 -1.363287 8 C pz
186 1.281332 7 C d -1 215 1.267762 8 C d 1
267 1.211893 10 C d -1 240 -1.197890 9 C d -1
Vector 199 Occ=0.000000D+00 E= 1.606909D+00
MO Center= -1.1D+00, -5.5D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.957671 2 C s 203 -8.447607 8 C s
253 -8.033168 10 C s 119 6.703070 5 C px
69 6.667611 3 C px 70 6.408849 3 C py
123 6.032421 5 C px 122 -5.918934 5 C s
38 5.699663 2 C px 230 -5.016952 9 C s
Vector 200 Occ=0.000000D+00 E= 1.611485D+00
MO Center= 1.2D+00, 4.6D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.779509 5 C d -1 269 1.613245 10 C d 1
213 -1.397919 8 C d -1 41 1.346966 2 C s
159 1.348503 6 C d -1 188 -1.317130 7 C d 1
242 1.250983 9 C d 1 240 -0.932583 9 C d -1
161 -0.857964 6 C d 1 186 -0.725396 7 C d -1
Vector 201 Occ=0.000000D+00 E= 1.663456D+00
MO Center= -4.8D-01, -1.9D-01, 4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -11.507441 10 C s 64 11.072354 3 C s
145 9.336475 6 C s 120 -8.612539 5 C py
230 -7.517971 9 C s 122 7.444854 5 C s
91 -6.916019 4 O s 226 6.492869 9 C s
255 -4.893813 10 C py 123 4.407522 5 C px
Vector 202 Occ=0.000000D+00 E= 1.707030D+00
MO Center= 1.6D+00, 3.8D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.056064 3 C s 118 -6.986677 5 C s
253 -5.764211 10 C s 226 5.536184 9 C s
203 5.084317 8 C s 41 4.810050 2 C s
232 -4.571636 9 C py 259 4.201726 10 C py
68 -4.065208 3 C s 204 4.006017 8 C px
Vector 203 Occ=0.000000D+00 E= 1.728642D+00
MO Center= 9.7D-01, 2.5D-01, -9.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 22.030653 6 C s 226 -18.194083 9 C s
199 17.724343 8 C s 172 -16.201841 7 C s
203 -14.378146 8 C s 118 -12.893771 5 C s
176 10.611947 7 C s 122 -9.469101 5 C s
120 -7.219192 5 C py 253 6.392854 10 C s
Vector 204 Occ=0.000000D+00 E= 1.738039D+00
MO Center= 1.6D+00, 6.2D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.574654 10 C s 199 22.007419 8 C s
172 -19.867002 7 C s 226 -19.639180 9 C s
203 -19.045233 8 C s 118 -14.930043 5 C s
122 -11.566101 5 C s 145 8.822957 6 C s
257 8.832459 10 C s 230 7.672590 9 C s
Vector 205 Occ=0.000000D+00 E= 1.750146D+00
MO Center= -2.7D-01, -1.1D-01, 2.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 9.951514 10 C s 145 -9.025809 6 C s
226 -8.936401 9 C s 120 8.734799 5 C py
37 -7.926653 2 C s 66 -6.999435 3 C py
172 6.138503 7 C s 255 4.149470 10 C py
203 -3.848293 8 C s 119 -3.804487 5 C px
Vector 206 Occ=0.000000D+00 E= 1.787035D+00
MO Center= -2.0D+00, -2.2D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.987784 5 C d 1 78 -0.754341 3 C d -1
80 0.695536 3 C d 1 107 -0.670601 4 O d 1
267 0.662255 10 C d -1 24 -0.619571 1 O d -1
280 0.575844 11 H pz 51 -0.512558 2 C d -1
161 -0.462739 6 C d 1 105 0.411713 4 O d -1
Vector 207 Occ=0.000000D+00 E= 1.794608D+00
MO Center= 6.6D-01, 4.4D-01, -6.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 17.999618 7 C s 203 -15.020827 8 C s
122 -13.515086 5 C s 172 -13.289912 7 C s
41 11.952875 2 C s 253 -11.865962 10 C s
124 -9.029080 5 C py 230 -8.767564 9 C s
145 8.699039 6 C s 178 -8.466675 7 C py
Vector 208 Occ=0.000000D+00 E= 1.825261D+00
MO Center= -3.6D-01, -2.7D-01, 3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 -6.870905 9 C s 145 6.834584 6 C s
176 6.637499 7 C s 172 -5.466227 7 C s
41 5.188238 2 C s 65 -5.009061 3 C px
70 4.677871 3 C py 124 -4.484120 5 C py
178 -4.301512 7 C py 151 3.410503 6 C py
Vector 209 Occ=0.000000D+00 E= 1.853722D+00
MO Center= 1.1D+00, 4.3D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 25.641124 5 C s 145 -20.625277 6 C s
203 -20.557569 8 C s 253 -19.480061 10 C s
122 -17.355650 5 C s 257 12.225941 10 C s
149 11.883799 6 C s 230 10.461545 9 C s
172 9.342466 7 C s 176 9.142582 7 C s
Vector 210 Occ=0.000000D+00 E= 1.882501D+00
MO Center= -2.1D+00, -8.0D-01, 2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.532419 2 C d -1 292 1.516811 13 H s
282 -1.506311 12 H s 80 -1.073211 3 C d 1
134 -0.960925 5 C d 1 40 -0.938255 2 C pz
284 0.917415 12 H s 294 -0.919309 13 H s
44 0.868388 2 C pz 24 -0.778157 1 O d -1
Vector 211 Occ=0.000000D+00 E= 1.888358D+00
MO Center= -1.8D-01, 9.1D-02, 1.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 8.502326 5 C s 230 6.941495 9 C s
65 -6.458502 3 C px 120 -6.045572 5 C py
64 -5.518605 3 C s 41 -4.926824 2 C s
176 -4.081460 7 C s 70 -3.820778 3 C py
254 3.664655 10 C px 123 -3.341846 5 C px
Vector 212 Occ=0.000000D+00 E= 1.919058D+00
MO Center= 7.7D-01, 7.5D-01, -7.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.632618 9 C s 253 -5.430017 10 C s
145 -5.306568 6 C s 173 -5.183195 7 C px
176 5.103947 7 C s 146 -4.665006 6 C px
64 4.504103 3 C s 201 4.196410 8 C py
122 -3.872402 5 C s 203 -3.772606 8 C s
Vector 213 Occ=0.000000D+00 E= 1.947909D+00
MO Center= -2.2D+00, -7.1D-01, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.028606 2 C d 1 13 0.973569 1 O pz
78 -0.749474 3 C d -1 26 -0.684437 1 O d 1
292 -0.672178 13 H s 282 0.667834 12 H s
94 0.659132 4 O pz 132 0.638574 5 C d -1
24 0.593669 1 O d -1 51 -0.529808 2 C d -1
Vector 214 Occ=0.000000D+00 E= 2.005624D+00
MO Center= 2.2D+00, 7.9D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 9.738500 8 C s 199 6.641688 8 C s
257 -5.113927 10 C s 226 -4.743117 9 C s
118 -4.550877 5 C s 228 -3.594165 9 C py
232 -3.125547 9 C py 149 -3.101730 6 C s
322 2.970417 16 H s 258 -2.863096 10 C px
Vector 215 Occ=0.000000D+00 E= 2.018135D+00
MO Center= 2.1D+00, 6.7D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.193500 7 C s 203 -5.621654 8 C s
176 5.082901 7 C s 199 -4.088821 8 C s
189 3.916730 7 C d 2 145 -3.804308 6 C s
312 3.723600 15 H s 149 3.683461 6 C s
118 3.230050 5 C s 174 -3.025352 7 C py
Vector 216 Occ=0.000000D+00 E= 2.054380D+00
MO Center= 1.0D+00, 2.3D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 8.826025 7 C s 226 8.809864 9 C s
145 -7.111401 6 C s 199 -7.062720 8 C s
253 -6.964301 10 C s 322 -4.918632 16 H s
118 4.599371 5 C s 200 4.444081 8 C px
239 4.331556 9 C d -2 216 4.163061 8 C d 2
Vector 217 Occ=0.000000D+00 E= 2.140721D+00
MO Center= -2.1D+00, -7.9D-01, 2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.695609 2 C d 1 282 -1.560829 12 H s
292 1.518945 13 H s 80 -0.993923 3 C d 1
94 0.979678 4 O pz 78 -0.932138 3 C d -1
26 0.926696 1 O d 1 13 -0.793094 1 O pz
40 -0.781114 2 C pz 105 -0.637329 4 O d -1
Vector 218 Occ=0.000000D+00 E= 2.143604D+00
MO Center= -1.1D+00, -1.1D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.806743 2 C s 203 -5.848791 8 C s
199 -5.652770 8 C s 145 -5.243713 6 C s
122 -5.191069 5 C s 70 4.605811 3 C py
118 4.380884 5 C s 158 -4.189357 6 C d -2
302 -4.075213 14 H s 69 4.016124 3 C px
Vector 219 Occ=0.000000D+00 E= 2.215282D+00
MO Center= -1.3D+00, -7.2D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.866161 2 C s 199 -7.572828 8 C s
226 7.028830 9 C s 122 -6.031963 5 C s
118 5.752069 5 C s 172 5.661917 7 C s
253 -5.589639 10 C s 203 -5.425619 8 C s
342 -5.018189 18 H s 270 -4.534161 10 C d 2
Vector 220 Occ=0.000000D+00 E= 2.241007D+00
MO Center= -1.6D+00, -1.0D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 11.829459 5 C s 145 -6.211410 6 C s
41 -5.859556 2 C s 199 -5.745146 8 C s
203 -5.763286 8 C s 10 5.259206 1 O s
38 5.163078 2 C px 172 4.959990 7 C s
253 -4.926127 10 C s 64 -4.759546 3 C s
Vector 221 Occ=0.000000D+00 E= 2.341455D+00
MO Center= -2.5D+00, -1.1D+00, 2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.959390 3 C s 122 5.817851 5 C s
37 -4.534394 2 C s 176 -4.232664 7 C s
118 -4.097795 5 C s 272 4.020676 11 H s
203 -3.533032 8 C s 253 3.279035 10 C s
230 -3.246110 9 C s 258 3.252302 10 C px
Vector 222 Occ=0.000000D+00 E= 2.407583D+00
MO Center= -2.0D+00, -1.1D+00, 2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.723885 1 O s 37 -7.974235 2 C s
64 5.811234 3 C s 272 -5.327237 11 H s
230 -4.686867 9 C s 122 4.349732 5 C s
123 4.088433 5 C px 118 -3.878023 5 C s
120 3.767858 5 C py 66 -3.741879 3 C py
Vector 223 Occ=0.000000D+00 E= 2.564655D+00
MO Center= -1.6D+00, 1.6D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.741134 2 C s 70 8.739771 3 C py
122 -5.343192 5 C s 69 5.244576 3 C px
91 -4.748097 4 O s 37 4.365550 2 C s
64 4.052618 3 C s 66 3.738267 3 C py
176 3.747756 7 C s 124 -3.720534 5 C py
Vector 224 Occ=0.000000D+00 E= 2.612199D+00
MO Center= -1.7D+00, 4.7D-01, 1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -7.778275 4 O s 64 7.640596 3 C s
95 -5.859102 4 O s 66 5.229575 3 C py
41 -4.894291 2 C s 120 -4.760872 5 C py
65 -4.653975 3 C px 92 -3.816975 4 O px
122 3.532322 5 C s 253 -3.496944 10 C s
Vector 225 Occ=0.000000D+00 E= 2.616116D+00
MO Center= 1.8D-01, -2.1D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 -1.708046 13 H s 282 1.616710 12 H s
40 1.158080 2 C pz 91 0.980749 4 O s
64 -0.951696 3 C s 95 0.756165 4 O s
41 0.732885 2 C s 125 0.723962 5 C pz
66 -0.671848 3 C py 117 0.664577 5 C pz
Vector 226 Occ=0.000000D+00 E= 2.661727D+00
MO Center= 6.7D-01, -2.1D-01, -6.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 -1.688206 13 H s 282 1.666433 12 H s
44 -1.370661 2 C pz 40 1.114954 2 C pz
284 -1.058436 12 H s 294 1.054576 13 H s
171 -0.674320 7 C pz 291 0.651992 13 H s
281 -0.648414 12 H s 225 -0.623928 9 C pz
Vector 227 Occ=0.000000D+00 E= 2.704421D+00
MO Center= 2.4D+00, 6.5D-01, -2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 3.543657 8 C s 199 -3.118795 8 C s
322 2.914275 16 H s 332 2.737888 17 H s
122 2.488892 5 C s 41 -2.422780 2 C s
312 2.406425 15 H s 64 -2.159056 3 C s
118 2.026338 5 C s 119 -1.808176 5 C px
Vector 228 Occ=0.000000D+00 E= 2.756795D+00
MO Center= 8.1D-01, 2.6D-01, -7.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.862578 2 C s 230 -3.081889 9 C s
342 -3.019618 18 H s 253 2.952254 10 C s
312 2.853710 15 H s 37 -2.817326 2 C s
226 2.784567 9 C s 145 -2.718876 6 C s
172 -2.305745 7 C s 302 2.128905 14 H s
Vector 229 Occ=0.000000D+00 E= 2.792917D+00
MO Center= 2.1D+00, 7.2D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.184418 7 C pz 225 -1.154770 9 C pz
167 -0.877392 7 C pz 221 0.856975 9 C pz
213 -0.408713 8 C d -1 144 0.403050 6 C pz
175 -0.328060 7 C pz 229 0.306312 9 C pz
140 -0.302718 6 C pz 179 0.298978 7 C pz
Vector 230 Occ=0.000000D+00 E= 2.800120D+00
MO Center= 2.1D+00, 6.1D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.370026 8 C pz 194 -1.005175 8 C pz
252 -0.757418 10 C pz 144 -0.713755 6 C pz
44 -0.580593 2 C pz 248 0.558119 10 C pz
284 -0.545964 12 H s 294 0.544632 13 H s
140 0.524735 6 C pz 202 -0.382216 8 C pz
Vector 231 Occ=0.000000D+00 E= 2.817382D+00
MO Center= -1.0D+00, -2.4D-01, 1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.962151 7 C s 37 4.716013 2 C s
68 -3.987981 3 C s 122 -3.742452 5 C s
258 -3.698553 10 C px 149 2.775814 6 C s
69 -2.580854 3 C px 232 -2.513471 9 C py
118 -2.400495 5 C s 150 -2.278392 6 C px
Vector 232 Occ=0.000000D+00 E= 2.827866D+00
MO Center= -4.2D-01, -4.5D-01, 3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.253178 3 C pz 59 -0.822832 3 C pz
282 -0.756116 12 H s 117 0.729553 5 C pz
292 0.697227 13 H s 252 0.664930 10 C pz
44 0.648077 2 C pz 294 -0.642841 13 H s
284 0.624522 12 H s 40 -0.577542 2 C pz
Vector 233 Occ=0.000000D+00 E= 2.860802D+00
MO Center= 6.2D-01, 3.9D-01, -6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.146977 6 C pz 252 -0.995342 10 C pz
140 -0.813581 6 C pz 248 0.698194 10 C pz
292 0.668327 13 H s 282 -0.662371 12 H s
71 -0.608754 3 C pz 125 0.596395 5 C pz
44 0.564951 2 C pz 260 -0.521467 10 C pz
Vector 234 Occ=0.000000D+00 E= 2.891561D+00
MO Center= -6.3D-01, -2.6D-01, 6.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 8.237546 8 C s 64 5.601018 3 C s
119 4.913291 5 C px 257 -3.697532 10 C s
149 -3.208370 6 C s 122 2.815911 5 C s
255 -2.818828 10 C py 146 -2.583257 6 C px
176 -2.554516 7 C s 172 2.253189 7 C s
Vector 235 Occ=0.000000D+00 E= 2.904621D+00
MO Center= 2.8D-01, 2.5D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.126424 3 C pz 117 -1.060158 5 C pz
59 -0.759504 3 C pz 113 0.738683 5 C pz
40 0.695249 2 C pz 67 -0.685047 3 C pz
292 -0.677871 13 H s 282 0.667891 12 H s
121 0.581198 5 C pz 125 -0.529154 5 C pz
Vector 236 Occ=0.000000D+00 E= 2.948587D+00
MO Center= 6.9D-01, -1.6D-02, -6.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.950766 3 C s 176 -3.383511 7 C s
230 3.354278 9 C s 200 3.093092 8 C px
37 -2.750028 2 C s 118 -2.729447 5 C s
172 2.515587 7 C s 227 -2.446153 9 C px
178 2.116657 7 C py 124 1.919398 5 C py
Vector 237 Occ=0.000000D+00 E= 2.991261D+00
MO Center= 1.2D+00, 5.3D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 3.462556 9 C s 174 2.930193 7 C py
255 -2.346688 10 C py 68 -2.241832 3 C s
147 -2.085824 6 C py 312 -1.925252 15 H s
302 1.804052 14 H s 123 -1.771673 5 C px
146 1.715300 6 C px 70 -1.686970 3 C py
Vector 238 Occ=0.000000D+00 E= 3.056134D+00
MO Center= 1.1D+00, 5.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 3.499067 6 C s 172 -3.395533 7 C s
41 3.140238 2 C s 174 2.678148 7 C py
146 2.641733 6 C px 122 -2.616498 5 C s
147 -2.239741 6 C py 119 -1.987778 5 C px
176 1.827187 7 C s 199 1.578944 8 C s
Vector 239 Occ=0.000000D+00 E= 3.061269D+00
MO Center= 1.1D+00, 3.7D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.234940 2 C pz 292 -1.019473 13 H s
282 1.006531 12 H s 67 -0.779090 3 C pz
63 0.665693 3 C pz 59 -0.436876 3 C pz
117 -0.431158 5 C pz 121 0.423131 5 C pz
36 0.400065 2 C pz 125 0.396237 5 C pz
Vector 240 Occ=0.000000D+00 E= 3.063637D+00
MO Center= 1.1D+00, 2.9D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 0.436356 10 C d 1 183 0.384779 7 C d 1
208 -0.380025 8 C d -1 237 -0.379553 9 C d 1
132 0.347593 5 C d -1 127 -0.331450 5 C d -1
154 0.311384 6 C d -1 63 -0.288528 3 C pz
156 -0.289637 6 C d 1 94 0.286832 4 O pz
Vector 241 Occ=0.000000D+00 E= 3.079916D+00
MO Center= 1.5D-01, -1.0D-01, -1.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 8.860028 8 C s 257 -4.405026 10 C s
149 -4.089254 6 C s 64 4.066025 3 C s
123 3.557403 5 C px 91 -3.131285 4 O s
122 2.988873 5 C s 200 -2.693050 8 C px
232 -2.448231 9 C py 258 -2.391435 10 C px
Vector 242 Occ=0.000000D+00 E= 3.138861D+00
MO Center= 1.6D+00, 5.0D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.921156 5 C pz 198 -0.889858 8 C pz
252 -0.853645 10 C pz 225 0.835224 9 C pz
171 0.820158 7 C pz 144 -0.779184 6 C pz
260 -0.606440 10 C pz 125 0.595785 5 C pz
113 -0.566797 5 C pz 194 0.559006 8 C pz
Vector 243 Occ=0.000000D+00 E= 3.160386D+00
MO Center= 8.8D-01, 6.0D-02, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.822519 2 C s 253 -4.854389 10 C s
119 4.667243 5 C px 226 4.261469 9 C s
172 3.224086 7 C s 255 -2.983727 10 C py
65 2.287301 3 C px 292 -2.288549 13 H s
282 -2.268564 12 H s 199 -2.228344 8 C s
Vector 244 Occ=0.000000D+00 E= 3.185205D+00
MO Center= -1.2D+00, -1.4D+00, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 1.724545 12 H s 292 -1.720740 13 H s
40 1.230469 2 C pz 51 -1.039297 2 C d -1
44 -0.832592 2 C pz 46 0.657417 2 C d -1
294 0.513229 13 H s 283 -0.507484 12 H s
284 -0.509091 12 H s 293 0.508949 13 H s
Vector 245 Occ=0.000000D+00 E= 3.209558D+00
MO Center= 1.1D+00, 4.6D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.038344 2 C s 68 3.718867 3 C s
199 -3.707352 8 C s 253 -3.562659 10 C s
230 -3.513201 9 C s 172 3.274060 7 C s
176 -3.085995 7 C s 118 2.966920 5 C s
119 2.966330 5 C px 122 2.886734 5 C s
Vector 246 Occ=0.000000D+00 E= 3.260583D+00
MO Center= 7.9D-01, -2.1D-01, -8.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.177119 2 C s 118 5.281359 5 C s
255 -3.796588 10 C py 203 3.629159 8 C s
122 3.278761 5 C s 66 2.891523 3 C py
119 2.896191 5 C px 64 -2.516238 3 C s
199 -2.482000 8 C s 254 2.387989 10 C px
Vector 247 Occ=0.000000D+00 E= 3.272993D+00
MO Center= 1.2D+00, 6.8D-02, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.468115 9 C s 203 -4.505814 8 C s
253 -3.355080 10 C s 41 3.117990 2 C s
254 -2.068068 10 C px 119 2.000965 5 C px
176 2.009226 7 C s 230 -1.983795 9 C s
258 1.988526 10 C px 200 1.960277 8 C px
Vector 248 Occ=0.000000D+00 E= 3.283018D+00
MO Center= 1.6D+00, 5.5D-01, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.467097 7 C d -1 262 0.410669 10 C d -1
156 0.393752 6 C d 1 213 0.392991 8 C d -1
235 0.383982 9 C d -1 144 -0.372810 6 C pz
252 0.359849 10 C pz 161 -0.350421 6 C d 1
242 -0.345856 9 C d 1 237 0.343413 9 C d 1
Vector 249 Occ=0.000000D+00 E= 3.298036D+00
MO Center= 1.5D+00, 4.4D-01, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.514336 8 C d 1 210 0.508206 8 C d 1
156 0.354744 6 C d 1 235 0.351128 9 C d -1
188 0.347381 7 C d 1 129 0.328611 5 C d 1
264 0.316079 10 C d 1 267 0.304217 10 C d -1
183 -0.298743 7 C d 1 40 -0.293123 2 C pz
Vector 250 Occ=0.000000D+00 E= 3.310444D+00
MO Center= 8.0D-01, 2.4D-01, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.866067 2 C s 118 -4.335430 5 C s
199 4.306838 8 C s 172 -2.912843 7 C s
68 -2.785787 3 C s 174 2.729018 7 C py
230 2.558748 9 C s 253 2.567974 10 C s
147 -2.236910 6 C py 158 -2.160948 6 C d -2
Vector 251 Occ=0.000000D+00 E= 3.317331D+00
MO Center= 5.8D-01, 2.3D-01, -5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.562362 3 C d -1 208 -0.484628 8 C d -1
127 0.473842 5 C d -1 40 -0.470820 2 C pz
282 -0.445338 12 H s 36 -0.381662 2 C pz
51 0.381954 2 C d -1 154 -0.335038 6 C d -1
267 0.328861 10 C d -1 159 0.323491 6 C d -1
Vector 252 Occ=0.000000D+00 E= 3.325587D+00
MO Center= 1.8D+00, 4.0D-01, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 5.540849 8 C s 122 4.777342 5 C s
204 -3.878714 8 C px 176 -3.590153 7 C s
149 -2.794868 6 C s 257 -2.552463 10 C s
118 -2.177952 5 C s 178 2.139117 7 C py
270 2.108080 10 C d 2 64 2.071395 3 C s
Vector 253 Occ=0.000000D+00 E= 3.338728D+00
MO Center= 1.7D+00, 6.9D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 5.179651 8 C s 172 2.560310 7 C s
257 -2.473455 10 C s 122 2.426256 5 C s
178 2.096573 7 C py 199 -2.091557 8 C s
120 2.074768 5 C py 204 -2.012538 8 C px
147 1.921313 6 C py 149 -1.877555 6 C s
Vector 254 Occ=0.000000D+00 E= 3.358492D+00
MO Center= 5.0D-01, 1.6D-01, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.665829 2 C pz 75 0.648442 3 C d 1
80 -0.499705 3 C d 1 183 -0.462828 7 C d 1
121 0.430157 5 C pz 264 0.414854 10 C d 1
67 -0.396667 3 C pz 282 0.376743 12 H s
129 -0.352026 5 C d 1 292 -0.350164 13 H s
Vector 255 Occ=0.000000D+00 E= 3.367070D+00
MO Center= 1.5D+00, 4.3D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.215481 9 C s 226 -5.087619 9 C s
199 5.027674 8 C s 120 -3.637413 5 C py
253 -3.406314 10 C s 64 3.140498 3 C s
257 2.911566 10 C s 172 2.784228 7 C s
178 2.772845 7 C py 147 -2.697667 6 C py
Vector 256 Occ=0.000000D+00 E= 3.374457D+00
MO Center= -1.2D-01, -2.4D-01, 1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 4.515831 8 C s 253 3.904695 10 C s
118 -3.770779 5 C s 37 2.865965 2 C s
68 -2.837040 3 C s 149 -2.742742 6 C s
41 2.509552 2 C s 151 -2.468864 6 C py
178 2.437881 7 C py 282 -2.165725 12 H s
Vector 257 Occ=0.000000D+00 E= 3.376144D+00
MO Center= 6.9D-01, 9.7D-02, -6.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 11.525278 8 C s 122 6.198634 5 C s
176 -6.165687 7 C s 145 5.520612 6 C s
41 -5.084407 2 C s 64 4.420562 3 C s
199 -4.158060 8 C s 149 -4.015868 6 C s
258 -3.799443 10 C px 204 -3.601767 8 C px
Vector 258 Occ=0.000000D+00 E= 3.398844D+00
MO Center= -4.4D-01, -1.3D-01, 4.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.584648 2 C pz 154 -0.555205 6 C d -1
73 -0.542716 3 C d -1 51 -0.532628 2 C d -1
53 0.519615 2 C d 1 48 -0.456240 2 C d 1
159 0.426992 6 C d -1 121 0.372281 5 C pz
13 -0.370180 1 O pz 40 0.370604 2 C pz
Vector 259 Occ=0.000000D+00 E= 3.419951D+00
MO Center= 8.1D-02, -5.2D-01, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.855008 2 C s 64 -4.545423 3 C s
37 4.427332 2 C s 258 3.498660 10 C px
66 3.470218 3 C py 232 3.022970 9 C py
203 -2.746152 8 C s 39 2.595272 2 C py
199 -2.588931 8 C s 69 2.559951 3 C px
Vector 260 Occ=0.000000D+00 E= 3.454765D+00
MO Center= 3.4D-03, -2.3D-01, 4.6D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.046346 5 C pz 40 0.988822 2 C pz
36 0.819380 2 C pz 282 0.728727 12 H s
292 -0.707959 13 H s 78 0.682748 3 C d -1
80 -0.641692 3 C d 1 75 0.635317 3 C d 1
125 0.637922 5 C pz 262 -0.476789 10 C d -1
Vector 261 Occ=0.000000D+00 E= 3.459453D+00
MO Center= 7.6D-01, 1.9D-01, -7.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.397826 10 C s 203 4.128569 8 C s
172 3.647331 7 C s 118 -3.234971 5 C s
255 3.004915 10 C py 122 2.907930 5 C s
176 -2.878125 7 C s 227 2.248467 9 C px
226 -2.114874 9 C s 119 -2.031009 5 C px
Vector 262 Occ=0.000000D+00 E= 3.495486D+00
MO Center= 1.5D+00, 5.6D-02, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.554340 5 C s 253 -4.182449 10 C s
64 3.723348 3 C s 119 3.626335 5 C px
41 -3.555225 2 C s 203 3.379155 8 C s
226 3.303697 9 C s 176 -2.977757 7 C s
68 2.908852 3 C s 200 -2.856514 8 C px
Vector 263 Occ=0.000000D+00 E= 3.530183D+00
MO Center= 1.1D+00, 6.3D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.378613 7 C s 226 -5.490317 9 C s
122 4.333864 5 C s 176 -4.301766 7 C s
37 3.063838 2 C s 146 -3.073787 6 C px
123 2.802141 5 C px 253 2.654747 10 C s
68 2.641388 3 C s 151 2.558997 6 C py
Vector 264 Occ=0.000000D+00 E= 3.534535D+00
MO Center= 4.1D-01, 2.0D-01, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 10.809106 6 C s 120 -6.558432 5 C py
172 -6.211234 7 C s 122 -5.944759 5 C s
119 -4.795714 5 C px 176 4.343256 7 C s
64 -4.081553 3 C s 226 -3.774730 9 C s
123 -3.656435 5 C px 254 3.576483 10 C px
Vector 265 Occ=0.000000D+00 E= 3.537705D+00
MO Center= 2.4D-03, -1.4D-01, -6.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.525889 2 C pz 282 1.342638 12 H s
292 -1.245299 13 H s 51 -0.901849 2 C d -1
145 -0.851704 6 C s 40 0.631888 2 C pz
148 0.626369 6 C pz 290 0.618563 12 H pz
32 -0.593010 2 C pz 120 0.557082 5 C py
Vector 266 Occ=0.000000D+00 E= 3.546565D+00
MO Center= 1.7D+00, 4.1D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.682301 7 C pz 229 -0.618677 9 C pz
256 0.620675 10 C pz 186 -0.582026 7 C d -1
181 0.519138 7 C d -1 264 0.475161 10 C d 1
269 -0.427335 10 C d 1 208 0.416392 8 C d -1
237 0.399228 9 C d 1 242 -0.391859 9 C d 1
Vector 267 Occ=0.000000D+00 E= 3.565393D+00
MO Center= 1.5D+00, 2.5D-01, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -8.211736 8 C s 199 8.087813 8 C s
118 7.863785 5 C s 226 -7.274072 9 C s
122 -5.347901 5 C s 145 -4.318704 6 C s
257 4.293881 10 C s 149 3.842400 6 C s
230 3.633004 9 C s 200 -2.829598 8 C px
Vector 268 Occ=0.000000D+00 E= 3.568062D+00
MO Center= 6.1D-01, -2.8D-01, -6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.113270 2 C pz 282 2.070118 12 H s
292 -2.057046 13 H s 40 1.499291 2 C pz
51 -0.871824 2 C d -1 32 -0.811493 2 C pz
290 0.769343 12 H pz 283 0.698245 12 H s
293 -0.693400 13 H s 300 0.656642 13 H pz
Vector 269 Occ=0.000000D+00 E= 3.587821D+00
MO Center= 8.1D-01, 5.0D-02, -8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -8.525957 10 C s 145 7.904985 6 C s
120 -6.296587 5 C py 66 2.834543 3 C py
124 -2.376897 5 C py 226 2.226963 9 C s
254 1.897671 10 C px 147 -1.845595 6 C py
37 1.743482 2 C s 203 -1.728411 8 C s
Vector 270 Occ=0.000000D+00 E= 3.593145D+00
MO Center= 9.2D-01, 1.4D-01, -9.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 -1.256086 13 H s 282 1.246680 12 H s
36 1.048722 2 C pz 132 0.838305 5 C d -1
40 0.794724 2 C pz 127 -0.702088 5 C d -1
256 0.568134 10 C pz 242 -0.551275 9 C d 1
237 0.492970 9 C d 1 51 -0.465769 2 C d -1
Vector 271 Occ=0.000000D+00 E= 3.613900D+00
MO Center= 9.2D-02, -1.8D-01, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.542237 7 C s 37 -4.688058 2 C s
64 4.540815 3 C s 199 -4.253828 8 C s
230 4.218001 9 C s 41 -3.530175 2 C s
145 -3.150127 6 C s 38 -2.880952 2 C px
174 -2.661234 7 C py 123 -2.599394 5 C px
Vector 272 Occ=0.000000D+00 E= 3.621219D+00
MO Center= 3.0D-01, -1.4D-02, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 -1.896419 13 H s 282 1.828156 12 H s
36 1.588238 2 C pz 40 1.483755 2 C pz
53 -1.024322 2 C d 1 80 0.803393 3 C d 1
51 -0.743421 2 C d -1 134 0.680240 5 C d 1
175 0.665979 7 C pz 121 0.626682 5 C pz
Vector 273 Occ=0.000000D+00 E= 3.629564D+00
MO Center= -3.1D-01, -1.7D-01, 3.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.936501 2 C pz 282 1.571325 12 H s
292 -1.506519 13 H s 53 -1.430903 2 C d 1
36 1.281494 2 C pz 78 0.931095 3 C d -1
67 -0.699460 3 C pz 283 0.633833 12 H s
48 0.600028 2 C d 1 121 0.594846 5 C pz
Vector 274 Occ=0.000000D+00 E= 3.635348D+00
MO Center= 6.4D-01, 2.2D-01, -6.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.359995 2 C s 230 -4.291016 9 C s
253 -3.861383 10 C s 70 3.742606 3 C py
123 3.644138 5 C px 226 3.490733 9 C s
118 -2.945995 5 C s 69 2.788932 3 C px
203 -2.801908 8 C s 37 2.629625 2 C s
Vector 275 Occ=0.000000D+00 E= 3.662673D+00
MO Center= 6.4D-01, 8.3D-03, -6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.072488 10 C s 64 -3.799282 3 C s
172 -3.516024 7 C s 123 -2.888892 5 C px
158 -2.844699 6 C d -2 216 2.856053 8 C d 2
145 2.768295 6 C s 302 -2.765143 14 H s
342 -2.659833 18 H s 227 2.443720 9 C px
Vector 276 Occ=0.000000D+00 E= 3.697361D+00
MO Center= 1.0D-01, -1.7D-01, -1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.309983 2 C s 64 3.716113 3 C s
122 -3.465049 5 C s 119 3.175690 5 C px
199 -3.165374 8 C s 37 -3.124570 2 C s
120 3.022281 5 C py 10 2.595229 1 O s
118 2.389147 5 C s 172 2.396572 7 C s
Vector 277 Occ=0.000000D+00 E= 3.720560D+00
MO Center= 9.6D-01, 2.9D-01, -9.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.353567 5 C d 1 256 1.023544 10 C pz
267 1.000570 10 C d -1 148 0.963524 6 C pz
229 -0.904951 9 C pz 175 -0.886126 7 C pz
202 0.855510 8 C pz 121 -0.843565 5 C pz
186 0.829585 7 C d -1 215 0.799601 8 C d 1
Vector 278 Occ=0.000000D+00 E= 3.748891D+00
MO Center= -1.8D-01, -1.8D-01, 1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.988793 2 C s 226 -6.183993 9 C s
145 6.098968 6 C s 118 -6.016996 5 C s
199 5.427411 8 C s 172 -4.742708 7 C s
149 -4.302946 6 C s 37 4.094683 2 C s
66 3.413217 3 C py 176 -3.415036 7 C s
Vector 279 Occ=0.000000D+00 E= 3.757505D+00
MO Center= 1.5D-02, -3.8D-01, -4.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.517043 5 C s 64 -6.374173 3 C s
176 -4.715731 7 C s 230 4.040079 9 C s
172 3.597590 7 C s 253 -3.481669 10 C s
65 -3.231764 3 C px 239 -3.098982 9 C d -2
199 -2.958001 8 C s 41 -2.917815 2 C s
Vector 280 Occ=0.000000D+00 E= 3.758480D+00
MO Center= 1.1D+00, 3.3D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.110874 5 C d -1 118 1.055877 5 C s
269 -0.785091 10 C d 1 64 -0.770303 3 C s
213 0.725084 8 C d -1 188 0.686573 7 C d 1
240 0.642779 9 C d -1 161 0.627580 6 C d 1
127 0.620570 5 C d -1 159 -0.569688 6 C d -1
Vector 281 Occ=0.000000D+00 E= 3.766264D+00
MO Center= -2.7D-01, -5.7D-01, 2.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.410158 9 C s 176 -4.986855 7 C s
205 3.850049 8 C py 177 -2.721345 7 C px
66 -2.121764 3 C py 232 2.066144 9 C py
257 2.065769 10 C s 342 -1.942106 18 H s
149 -1.737813 6 C s 68 -1.615058 3 C s
Vector 282 Occ=0.000000D+00 E= 3.809528D+00
MO Center= -2.8D+00, -9.7D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 1.089140 11 H pz 40 -0.672652 2 C pz
44 -0.659562 2 C pz 280 -0.650153 11 H pz
51 0.615255 2 C d -1 292 0.515271 13 H s
282 -0.502346 12 H s 71 0.385914 3 C pz
284 -0.348103 12 H s 294 0.344677 13 H s
Vector 283 Occ=0.000000D+00 E= 3.847442D+00
MO Center= 7.8D-02, 1.1D-01, -6.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.345906 5 C s 41 4.357693 2 C s
119 3.602871 5 C px 64 -3.155727 3 C s
203 3.170567 8 C s 37 3.129315 2 C s
253 -3.016817 10 C s 122 -2.816149 5 C s
68 -2.752022 3 C s 189 -2.221365 7 C d 2
Vector 284 Occ=0.000000D+00 E= 3.861778D+00
MO Center= 1.7D+00, 7.4D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.413419 2 C s 322 -2.397703 16 H s
173 2.132020 7 C px 145 2.103819 6 C s
302 2.021674 14 H s 118 -1.935196 5 C s
227 1.878941 9 C px 37 1.863303 2 C s
158 1.809739 6 C d -2 199 1.788138 8 C s
Vector 285 Occ=0.000000D+00 E= 3.883169D+00
MO Center= 2.0D+00, 6.0D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.385538 5 C py 312 -2.381820 15 H s
332 2.354464 17 H s 205 -2.127296 8 C py
230 -1.964627 9 C s 147 1.942173 6 C py
201 1.830207 8 C py 239 1.810936 9 C d -2
172 1.760038 7 C s 254 -1.732031 10 C px
Vector 286 Occ=0.000000D+00 E= 3.900752D+00
MO Center= 1.3D+00, 4.1D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 12.814099 10 C s 226 -10.954110 9 C s
172 -10.440756 7 C s 118 -10.379122 5 C s
199 10.346774 8 C s 145 9.960714 6 C s
119 -7.664251 5 C px 255 6.325711 10 C py
200 -5.001761 8 C px 174 4.931860 7 C py
Vector 287 Occ=0.000000D+00 E= 3.907113D+00
MO Center= -8.1D-01, -1.6D+00, 7.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.614500 2 C pz 36 0.584696 2 C pz
347 0.573017 18 H pz 277 -0.487317 11 H pz
44 -0.481964 2 C pz 285 -0.462566 12 H px
300 0.442048 13 H pz 350 -0.435139 18 H pz
51 -0.417183 2 C d -1 297 -0.406019 13 H pz
Vector 288 Occ=0.000000D+00 E= 3.951333D+00
MO Center= 2.0D+00, 4.0D-01, -2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.658073 16 H pz 330 -0.526313 16 H pz
317 0.522489 15 H pz 337 0.521370 17 H pz
125 -0.457832 5 C pz 71 0.451094 3 C pz
36 -0.419155 2 C pz 340 -0.409803 17 H pz
320 -0.392419 15 H pz 80 -0.325484 3 C d 1
Vector 289 Occ=0.000000D+00 E= 3.956563D+00
MO Center= -1.9D-01, -7.2D-01, 1.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 0.539729 12 H py 296 -0.540256 13 H py
307 0.409830 14 H pz 289 -0.392560 12 H py
299 0.392305 13 H py 317 0.380163 15 H pz
347 -0.372472 18 H pz 350 0.356158 18 H pz
51 -0.342319 2 C d -1 310 -0.316784 14 H pz
Vector 290 Occ=0.000000D+00 E= 3.975068D+00
MO Center= 4.4D-01, 4.1D-01, -4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.793388 10 C s 203 7.121471 8 C s
226 -6.087256 9 C s 118 -5.541494 5 C s
199 5.378260 8 C s 172 -4.019511 7 C s
68 -3.838307 3 C s 257 -3.351250 10 C s
227 3.122223 9 C px 258 -2.911174 10 C px
Vector 291 Occ=0.000000D+00 E= 3.981594D+00
MO Center= 9.3D-02, 1.5D-01, -7.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.917760 5 C py 230 3.195843 9 C s
68 -3.123940 3 C s 147 2.598217 6 C py
203 2.348328 8 C s 70 -2.176627 3 C py
123 -2.121906 5 C px 254 -2.074583 10 C px
41 -2.036797 2 C s 146 2.015123 6 C px
Vector 292 Occ=0.000000D+00 E= 3.990560D+00
MO Center= 1.8D+00, 8.9D-01, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.560269 15 H pz 307 0.548004 14 H pz
337 -0.546063 17 H pz 320 -0.493827 15 H pz
310 -0.473400 14 H pz 327 -0.471119 16 H pz
340 0.466294 17 H pz 330 0.420641 16 H pz
181 -0.284503 7 C d -1 186 0.269193 7 C d -1
Vector 293 Occ=0.000000D+00 E= 4.004043D+00
MO Center= 1.9D+00, 9.0D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.674471 14 H pz 337 0.656334 17 H pz
310 -0.647512 14 H pz 340 -0.622197 17 H pz
327 -0.471734 16 H pz 330 0.439508 16 H pz
317 -0.389898 15 H pz 320 0.371274 15 H pz
159 0.324308 6 C d -1 161 0.322693 6 C d 1
Vector 294 Occ=0.000000D+00 E= 4.030026D+00
MO Center= 2.2D+00, 1.3D+00, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.652537 15 H pz 320 -0.636892 15 H pz
327 -0.612713 16 H pz 330 0.599337 16 H pz
307 -0.570346 14 H pz 175 0.542241 7 C pz
202 -0.532606 8 C pz 310 0.533923 14 H pz
337 0.525823 17 H pz 148 -0.492191 6 C pz
Vector 295 Occ=0.000000D+00 E= 4.034376D+00
MO Center= -1.1D-01, -2.2D-01, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 9.747181 5 C s 145 -8.726420 6 C s
172 7.588320 7 C s 199 -6.643587 8 C s
203 -6.413221 8 C s 253 -6.438487 10 C s
226 5.781969 9 C s 41 3.629674 2 C s
146 -3.164621 6 C px 174 -3.179099 7 C py
Vector 296 Occ=0.000000D+00 E= 4.075096D+00
MO Center= -4.5D-02, -3.2D-01, -7.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.823090 2 C s 230 3.259121 9 C s
37 2.997806 2 C s 118 2.793322 5 C s
68 -2.756947 3 C s 122 -2.235555 5 C s
203 2.183839 8 C s 77 -2.156663 3 C d -2
149 -2.017434 6 C s 177 -2.023613 7 C px
Vector 297 Occ=0.000000D+00 E= 4.085841D+00
MO Center= -4.9D-02, -1.8D+00, 6.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.901395 18 H pz 350 -0.893991 18 H pz
267 -0.556459 10 C d -1 285 0.524057 12 H px
295 -0.500898 13 H px 36 -0.433915 2 C pz
300 -0.414104 13 H pz 288 -0.383230 12 H px
262 0.377362 10 C d -1 290 -0.352578 12 H pz
Vector 298 Occ=0.000000D+00 E= 4.125711D+00
MO Center= -3.8D-01, -5.7D-02, 3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.944075 5 C s 145 -4.525769 6 C s
64 -3.819943 3 C s 253 -3.170011 10 C s
239 2.674547 9 C d -2 216 2.659515 8 C d 2
322 -2.634155 16 H s 312 2.214286 15 H s
332 2.166548 17 H s 147 2.077426 6 C py
Vector 299 Occ=0.000000D+00 E= 4.143708D+00
MO Center= 1.2D+00, 6.0D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.436953 2 C s 230 -3.798089 9 C s
70 2.950346 3 C py 123 2.863420 5 C px
151 2.571700 6 C py 37 2.478202 2 C s
69 2.167576 3 C px 68 1.987536 3 C s
147 1.862507 6 C py 178 -1.833310 7 C py
Vector 300 Occ=0.000000D+00 E= 4.185262D+00
MO Center= -2.7D+00, -1.0D+00, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.884418 5 C s 172 2.389119 7 C s
65 -2.217604 3 C px 253 -2.133852 10 C s
41 -1.931679 2 C s 68 1.760014 3 C s
95 -1.691584 4 O s 199 -1.676391 8 C s
145 -1.499087 6 C s 226 1.489344 9 C s
Vector 301 Occ=0.000000D+00 E= 4.218645D+00
MO Center= -1.6D+00, -7.0D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.795428 3 C s 14 -2.419257 1 O s
41 2.417323 2 C s 38 -2.208730 2 C px
203 -2.213927 8 C s 118 -1.896512 5 C s
232 1.805957 9 C py 39 -1.599244 2 C py
273 1.487881 11 H s 145 -1.476029 6 C s
Vector 302 Occ=0.000000D+00 E= 4.239117D+00
MO Center= 1.8D+00, 5.3D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.869582 10 C s 145 2.946135 6 C s
199 -2.960496 8 C s 146 2.694246 6 C px
254 2.416160 10 C px 228 2.247231 9 C py
172 -2.214060 7 C s 68 -2.051180 3 C s
173 1.979619 7 C px 227 1.961155 9 C px
Vector 303 Occ=0.000000D+00 E= 4.242102D+00
MO Center= -7.9D-02, -5.0D-01, 4.0D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.560624 5 C s 118 -3.068446 5 C s
41 -2.699102 2 C s 203 2.477097 8 C s
253 2.213183 10 C s 70 -2.164135 3 C py
65 1.988939 3 C px 201 1.962013 8 C py
124 1.752819 5 C py 226 1.745859 9 C s
Vector 304 Occ=0.000000D+00 E= 4.269358D+00
MO Center= 1.0D+00, -4.6D-02, -1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 5.111840 9 C s 38 -4.113245 2 C px
201 -4.005739 8 C py 173 3.606532 7 C px
226 -3.228532 9 C s 68 -3.118630 3 C s
145 2.975453 6 C s 203 2.972369 8 C s
228 -2.589176 9 C py 258 -2.421741 10 C px
Vector 305 Occ=0.000000D+00 E= 4.300009D+00
MO Center= 1.8D+00, 5.4D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -8.056770 8 C s 199 7.998606 8 C s
172 -7.834525 7 C s 118 -7.213020 5 C s
226 -7.042741 9 C s 145 6.862085 6 C s
253 6.853812 10 C s 122 -6.152328 5 C s
176 3.679700 7 C s 257 3.657219 10 C s
Vector 306 Occ=0.000000D+00 E= 4.377199D+00
MO Center= -3.6D-01, -7.5D-01, 3.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.963080 9 C s 41 5.771742 2 C s
199 -5.423845 8 C s 37 3.923932 2 C s
172 3.712775 7 C s 253 -3.284209 10 C s
38 2.355056 2 C px 69 2.272180 3 C px
131 -2.264621 5 C d -2 149 -2.021288 6 C s
Vector 307 Occ=0.000000D+00 E= 4.396069D+00
MO Center= 1.1D+00, 8.5D-02, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 7.183556 5 C py 176 -6.297187 7 C s
254 -6.106428 10 C px 201 -5.666029 8 C py
173 5.338757 7 C px 253 5.362926 10 C s
228 -4.361893 9 C py 147 4.317217 6 C py
146 4.234082 6 C px 226 -3.979812 9 C s
Vector 308 Occ=0.000000D+00 E= 4.430740D+00
MO Center= 1.1D+00, -4.0D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 6.511316 5 C py 254 -5.972548 10 C px
226 5.403463 9 C s 227 -4.554154 9 C px
122 -4.380889 5 C s 173 4.056417 7 C px
146 3.827481 6 C px 201 -3.755778 8 C py
147 3.684482 6 C py 230 3.530560 9 C s
Vector 309 Occ=0.000000D+00 E= 4.444179D+00
MO Center= 1.3D+00, 8.4D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.759244 6 C s 172 -6.873624 7 C s
230 -5.723395 9 C s 253 -4.230215 10 C s
226 3.756830 9 C s 342 3.655687 18 H s
332 -3.508503 17 H s 239 -3.172300 9 C d -2
302 -3.156487 14 H s 270 3.093654 10 C d 2
Vector 310 Occ=0.000000D+00 E= 4.517121D+00
MO Center= 4.8D-02, -4.4D-01, -6.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.959034 5 C s 41 -7.154918 2 C s
253 5.589193 10 C s 176 -5.458770 7 C s
203 4.494483 8 C s 199 -3.815661 8 C s
68 3.335585 3 C s 124 2.954826 5 C py
135 -2.849490 5 C d 2 322 2.805168 16 H s
Vector 311 Occ=0.000000D+00 E= 4.696072D+00
MO Center= 1.7D+00, 5.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.916387 2 C s 230 2.886912 9 C s
253 2.861752 10 C s 199 -2.743607 8 C s
123 -2.547023 5 C px 64 -2.476240 3 C s
342 -2.444231 18 H s 122 -2.356125 5 C s
172 -2.114344 7 C s 68 -2.037682 3 C s
Vector 312 Occ=0.000000D+00 E= 4.702565D+00
MO Center= 1.5D+00, 2.9D-01, -1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 2.683063 6 C s 176 2.349987 7 C s
122 -2.211718 5 C s 226 -2.216665 9 C s
302 -2.166388 14 H s 332 1.879421 17 H s
172 1.850652 7 C s 41 1.748544 2 C s
150 -1.747445 6 C px 253 -1.735301 10 C s
Vector 313 Occ=0.000000D+00 E= 4.767126D+00
MO Center= 9.3D-02, -6.2D-01, -1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.578693 2 C s 123 5.509146 5 C px
203 5.234761 8 C s 149 -4.223832 6 C s
70 2.955528 3 C py 257 -2.936848 10 C s
37 2.808166 2 C s 230 -2.783388 9 C s
69 2.169094 3 C px 232 -1.731069 9 C py
Vector 314 Occ=0.000000D+00 E= 4.937737D+00
MO Center= 3.3D-01, -2.3D-02, -3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.895810 5 C s 176 -4.433934 7 C s
203 4.147781 8 C s 68 3.766561 3 C s
41 -3.620166 2 C s 123 2.839563 5 C px
230 -2.755845 9 C s 204 -2.215680 8 C px
115 -2.129529 5 C px 145 1.999079 6 C s
Vector 315 Occ=0.000000D+00 E= 5.013679D+00
MO Center= -1.7D+00, -1.5D+00, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.222769 2 C pz 287 0.671179 12 H pz
282 0.626607 12 H s 292 -0.625871 13 H s
46 -0.618791 2 C d -1 297 0.604533 13 H pz
283 -0.591404 12 H s 293 0.586386 13 H s
90 0.580058 4 O pz 48 -0.470119 2 C d 1
Vector 316 Occ=0.000000D+00 E= 5.027012D+00
MO Center= -2.5D+00, -2.9D-01, 2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.195174 4 O pz 9 1.003584 1 O pz
86 -0.960673 4 O pz 5 -0.810709 1 O pz
94 -0.811060 4 O pz 13 -0.715386 1 O pz
125 0.615494 5 C pz 284 -0.541096 12 H s
294 0.542363 13 H s 44 -0.503746 2 C pz
Vector 317 Occ=0.000000D+00 E= 5.072351D+00
MO Center= 1.2D+00, 1.3D+00, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.723751 2 C s 230 -2.529732 9 C s
151 2.180834 6 C py 145 1.915654 6 C s
257 -1.801930 10 C s 70 1.754063 3 C py
304 -1.681096 14 H s 176 1.617918 7 C s
150 -1.602529 6 C px 232 -1.577242 9 C py
Vector 318 Occ=0.000000D+00 E= 5.076071D+00
MO Center= 2.3D+00, 7.7D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.099629 7 C py 170 1.927915 7 C py
172 -1.753547 7 C s 232 -1.614096 9 C py
224 1.600267 9 C py 226 1.553635 9 C s
120 1.401038 5 C py 197 1.399637 8 C py
176 1.248961 7 C s 116 1.240098 5 C py
Vector 319 Occ=0.000000D+00 E= 5.098545D+00
MO Center= -2.5D+00, -1.0D+00, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.646848 2 C pz 9 -1.164634 1 O pz
71 -1.035643 3 C pz 284 0.974212 12 H s
294 -0.972976 13 H s 13 0.918740 1 O pz
5 0.908762 1 O pz 90 0.878991 4 O pz
292 0.727241 13 H s 282 -0.720104 12 H s
Vector 320 Occ=0.000000D+00 E= 5.119028D+00
MO Center= 1.7D+00, 5.6D-02, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.957912 2 C s 122 -3.311943 5 C s
176 3.052695 7 C s 203 -2.453894 8 C s
70 2.409403 3 C py 259 2.271713 10 C py
145 2.148625 6 C s 199 1.894691 8 C s
124 -1.875124 5 C py 342 -1.858289 18 H s
Vector 321 Occ=0.000000D+00 E= 5.183514D+00
MO Center= 1.9D+00, 3.0D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.619226 9 C s 172 5.208462 7 C s
253 -5.116005 10 C s 199 -4.214245 8 C s
145 -4.114056 6 C s 203 2.939781 8 C s
119 2.751651 5 C px 122 2.386910 5 C s
200 2.067314 8 C px 255 -2.063277 10 C py
Vector 322 Occ=0.000000D+00 E= 5.298603D+00
MO Center= 1.1D+00, 6.3D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.582151 7 C px 197 -2.348929 8 C py
116 2.238206 5 C py 142 2.158737 6 C px
41 -2.078005 2 C s 250 -2.065165 10 C px
176 -1.885345 7 C s 230 1.864299 9 C s
224 -1.713199 9 C py 223 -1.612535 9 C px
Vector 323 Occ=0.000000D+00 E= 5.356199D+00
MO Center= -1.4D+00, 2.6D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.750001 2 C s 70 2.945373 3 C py
37 -2.837628 2 C s 122 -2.755233 5 C s
69 2.670026 3 C px 119 -2.408344 5 C px
131 2.173278 5 C d -2 65 -2.003352 3 C px
149 -1.583568 6 C s 255 1.444872 10 C py
Vector 324 Occ=0.000000D+00 E= 5.663788D+00
MO Center= -2.7D+00, -1.2D+00, 2.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.017328 1 O s 41 2.907851 2 C s
203 -2.494362 8 C s 119 2.060295 5 C px
38 2.042626 2 C px 66 1.792363 3 C py
253 -1.620845 10 C s 81 1.471308 3 C d 2
69 1.443380 3 C px 70 1.382596 3 C py
Vector 325 Occ=0.000000D+00 E= 5.951741D+00
MO Center= -2.8D+00, -1.1D+00, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.662464 2 C s 41 1.982835 2 C s
65 1.974334 3 C px 122 -1.883822 5 C s
176 1.782462 7 C s 68 -1.772917 3 C s
91 1.615956 4 O s 272 1.603656 11 H s
10 -1.445314 1 O s 203 1.379295 8 C s
Vector 326 Occ=0.000000D+00 E= 6.082212D+00
MO Center= -2.0D+00, 2.3D-01, 2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.563940 4 O s 64 -3.207568 3 C s
61 2.455582 3 C px 41 2.221914 2 C s
253 2.071438 10 C s 135 -1.918440 5 C d 2
62 -1.643104 3 C py 158 -1.644891 6 C d -2
88 1.464263 4 O px 89 -1.466191 4 O py
Vector 327 Occ=0.000000D+00 E= 6.793562D+00
MO Center= -2.1D+00, 7.3D-01, 2.2D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.798709 4 O d 1 100 0.783311 4 O d -1
107 0.426724 4 O d 1 105 -0.419130 4 O d -1
78 0.260798 3 C d -1 80 -0.261768 3 C d 1
51 0.253413 2 C d -1 134 -0.202680 5 C d 1
282 -0.134702 12 H s 292 0.133258 13 H s
Vector 328 Occ=0.000000D+00 E= 6.908767D+00
MO Center= -2.2D+00, 5.2D-01, 2.2D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.654979 3 C s 118 -1.577473 5 C s
145 -1.327608 6 C s 172 1.051241 7 C s
65 0.988115 3 C px 203 -0.987020 8 C s
101 -0.937727 4 O d 0 68 0.724897 3 C s
146 -0.699387 6 C px 120 0.671493 5 C py
Vector 329 Occ=0.000000D+00 E= 6.916992D+00
MO Center= -3.1D+00, -1.6D+00, 3.0D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.118616 1 O d -1 24 -0.689022 1 O d -1
51 0.327563 2 C d -1 282 -0.318888 12 H s
292 0.317389 13 H s 13 -0.273651 1 O pz
280 0.259177 11 H pz 53 0.237333 2 C d 1
21 -0.204117 1 O d 1 36 -0.180631 2 C pz
Vector 330 Occ=0.000000D+00 E= 6.972375D+00
MO Center= -2.6D+00, -4.6D-01, 2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.773168 1 O d 1 100 0.584280 4 O d -1
102 0.561026 4 O d 1 26 -0.506489 1 O d 1
40 -0.505978 2 C pz 105 -0.409606 4 O d -1
107 -0.390333 4 O d 1 282 -0.356421 12 H s
292 0.358120 13 H s 36 -0.333362 2 C pz
Vector 331 Occ=0.000000D+00 E= 7.075581D+00
MO Center= -2.6D+00, -4.7D-01, 2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.811138 1 O d 1 26 -0.605515 1 O d 1
100 -0.585079 4 O d -1 102 -0.564615 4 O d 1
53 -0.486357 2 C d 1 105 0.452243 4 O d -1
94 -0.445121 4 O pz 107 0.436042 4 O d 1
80 0.362650 3 C d 1 78 0.359827 3 C d -1
Vector 332 Occ=0.000000D+00 E= 7.147273D+00
MO Center= -3.1D+00, -1.5D+00, 3.0D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.470299 2 C s 10 -2.889877 1 O s
37 2.857948 2 C s 122 -2.763070 5 C s
14 -2.467787 1 O s 68 -2.275143 3 C s
230 2.099254 9 C s 177 -1.621118 7 C px
272 1.420848 11 H s 70 1.369486 3 C py
Vector 333 Occ=0.000000D+00 E= 7.221304D+00
MO Center= -2.9D+00, -1.2D+00, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.817755 2 C s 68 -1.797092 3 C s
64 -1.677502 3 C s 203 1.546284 8 C s
122 -1.374447 5 C s 230 1.321867 9 C s
118 1.147759 5 C s 258 -1.045390 10 C px
10 -0.987648 1 O s 150 -0.910989 6 C px
Vector 334 Occ=0.000000D+00 E= 7.231335D+00
MO Center= -2.1D+00, 7.2D-01, 2.2D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.477504 3 C s 91 -3.129569 4 O s
95 -2.365811 4 O s 37 -1.590476 2 C s
93 1.583652 4 O py 203 1.432699 8 C s
92 -1.344024 4 O px 118 -1.332601 5 C s
99 -1.003194 4 O d -2 104 0.969230 4 O d -2
Vector 335 Occ=0.000000D+00 E= 7.316671D+00
MO Center= -2.3D+00, 3.2D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.332223 2 C s 81 1.538810 3 C d 2
120 1.310472 5 C py 70 1.167131 3 C py
66 -1.158218 3 C py 131 -1.150572 5 C d -2
149 -1.068385 6 C s 92 1.035454 4 O px
103 -1.036382 4 O d 2 108 1.022132 4 O d 2
Vector 336 Occ=0.000000D+00 E= 7.467601D+00
MO Center= -3.1D+00, -1.6D+00, 3.0D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -2.952719 8 C s 41 2.775819 2 C s
68 2.520881 3 C s 70 2.359922 3 C py
258 2.368587 10 C px 230 -2.344099 9 C s
69 2.319968 3 C px 272 2.024170 11 H s
14 1.530173 1 O s 11 1.475558 1 O px
Vector 337 Occ=0.000000D+00 E= 2.366406D+01
MO Center= 1.7D+00, 5.5D-01, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 2.636819 9 C s 123 -2.585047 5 C px
122 -2.355383 5 C s 41 -1.908820 2 C s
68 -1.605914 3 C s 149 1.592878 6 C s
176 1.386330 7 C s 118 1.257514 5 C s
70 -1.052086 3 C py 151 -1.033821 6 C py
Vector 338 Occ=0.000000D+00 E= 2.392855D+01
MO Center= -7.5D-01, -3.8D-01, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.325516 2 C s 56 -1.234923 3 C s
28 -1.204394 2 C s 55 1.118967 3 C s
110 1.006375 5 C s 109 -0.916325 5 C s
91 -0.852673 4 O s 145 0.797432 6 C s
120 -0.685044 5 C py 137 -0.655698 6 C s
Vector 339 Occ=0.000000D+00 E= 2.399964D+01
MO Center= 5.7D-01, -3.2D-01, -5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 1.405761 8 C s 29 1.249081 2 C s
28 -1.131558 2 C s 245 1.134310 10 C s
41 -1.097017 2 C s 122 1.060376 5 C s
244 -1.029733 10 C s 191 -1.009139 8 C s
176 -0.983563 7 C s 190 0.915939 8 C s
Vector 340 Occ=0.000000D+00 E= 2.403051D+01
MO Center= 1.7D+00, 3.4D-01, -1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.455037 9 C s 217 -1.319612 9 C s
164 -1.035015 7 C s 163 0.938216 7 C s
137 0.837355 6 C s 136 -0.759550 6 C s
191 -0.697741 8 C s 29 0.632047 2 C s
190 0.632602 8 C s 145 0.606702 6 C s
Vector 341 Occ=0.000000D+00 E= 2.408033D+01
MO Center= 1.5D+00, 6.4D-01, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.364634 8 C s 203 1.260072 8 C s
190 -1.235190 8 C s 164 -1.152739 7 C s
163 1.043754 7 C s 41 -0.755678 2 C s
110 -0.724028 5 C s 29 0.653572 2 C s
109 0.655023 5 C s 56 0.637586 3 C s
Vector 342 Occ=0.000000D+00 E= 2.415095D+01
MO Center= 1.3D+00, 7.3D-01, -1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.598782 6 C s 136 -1.441209 6 C s
203 -1.324486 8 C s 218 -1.229398 9 C s
217 1.108383 9 C s 64 -0.912170 3 C s
141 -0.880696 6 C s 110 0.807849 5 C s
109 -0.726911 5 C s 222 0.696124 9 C s
Vector 343 Occ=0.000000D+00 E= 2.418278D+01
MO Center= 9.8D-01, 9.5D-02, -9.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.479789 10 C s 244 -1.331515 10 C s
203 -1.300713 8 C s 41 1.259696 2 C s
122 -1.094854 5 C s 164 -1.033530 7 C s
163 0.930115 7 C s 249 -0.892914 10 C s
110 0.829385 5 C s 109 -0.745706 5 C s
Vector 344 Occ=0.000000D+00 E= 2.423216D+01
MO Center= -6.9D-01, -1.6D-01, 6.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.767062 3 C s 145 -1.632646 6 C s
41 -1.600378 2 C s 55 -1.580658 3 C s
118 1.283813 5 C s 70 -1.117616 3 C py
60 -1.072403 3 C s 203 -1.068699 8 C s
135 0.970201 5 C d 2 110 0.960377 5 C s
Vector 345 Occ=0.000000D+00 E= 5.000078D+01
MO Center= -3.1D+00, -1.6D+00, 3.0D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.337137 1 O s 1 2.236183 1 O s
37 1.141358 2 C s 10 -1.044048 1 O s
203 0.477291 8 C s 118 -0.469648 5 C s
145 0.457796 6 C s 66 0.437819 3 C py
38 -0.418778 2 C px 6 0.398837 1 O s
Vector 346 Occ=0.000000D+00 E= 5.003991D+01
MO Center= -2.1D+00, 7.2D-01, 2.2D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -2.339835 4 O s 82 2.236505 4 O s
120 -1.066413 5 C py 91 -1.007769 4 O s
64 0.949283 3 C s 66 0.842267 3 C py
41 -0.736012 2 C s 253 -0.737875 10 C s
65 -0.664288 3 C px 95 -0.572391 4 O s
center of mass
--------------
x = -0.05545610 y = 0.02304952 z = 0.00575490
moments of inertia (a.u.)
------------------
747.487311357731 -583.044236746862 199.141856607236
-583.044236746862 2051.515680286614 55.368017024128
199.141856607236 55.368017024128 2748.529994848125
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 2.324776 1.162388 1.162388 -0.000000
1 0 1 0 -0.136467 -0.068233 -0.068233 -0.000000
1 0 0 1 -0.233782 -0.116891 -0.116891 -0.000000
2 2 0 0 -47.260711 -571.965900 -571.965900 1096.671090
2 1 1 0 -2.027138 -158.058928 -158.058928 314.090718
2 1 0 1 0.171427 53.845977 53.845977 -107.520527
2 0 2 0 -41.568278 -227.233884 -227.233884 412.899490
2 0 1 1 0.186316 14.991275 14.991275 -29.796235
2 0 0 2 -45.413895 -30.785383 -30.785383 16.156871
Task times cpu: 1371.5s wall: 1375.2s
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-180230.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 36 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.21064581474644184
Task times cpu: 2.1s 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-180230.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 37 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.25632010815132322
Task times cpu: 2.1s wall: 2.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 53
current total bytes 0 0
maximum total bytes 1459504 47289720
maximum total K-bytes 1460 47290
maximum total M-bytes 2 48
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 1376.1s wall: 1380.0s
# MYMACHINENAME: Eric Bylaska - arrow11.emsl.pnl.gov :MYMACHINENAME