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=79625 datafilename=mo_orbital_nwchemarrows-2025-9-11-3-17-191469.out-582537-2025-9-10-21:38:2
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-191469/nwchemarrows-2025-9-11-3-17-191469.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-191469
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-191469
######################### START NWCHEM INPUT DECK - NWJOB 191469 ########################
#
# NWChemJobId: 68c1386f673533e9df1ecf7d
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Sep 10 01:35:50 2025
# - adding tag homolumoresubmitjob:79625:homolumoresubmitjob osmiles:FC(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)F:osmiles to input deck.
#
# - pubchem_synonyms = ['6-H-Perfluorohexanoic acid', '1726-50-7', '6H-Perfluorohexanoic acid', 'SCHEMBL1132953', 'DTXSID20880169', 'NS00018819']
#
# - queue_number = 191469
# - mformula = C6F10H2O2
# - name = /srv/arrows/Projects/Work/homolumo-79625.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = FC(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)F
# - csmiles = FC(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)F
# - InChI = InChI=1S/C6H2F10O2/c7-1(8)3(9,10)5(13,14)6(15,16)4(11,12)2(17)18/h1H,(H,17,18)
# - InChIKey = XRFUZLYVDISQAA-UHFFFAOYSA-N
# - pubchem_cid = 14922997
# - pubchem_smiles = C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F
# - pubchem_iupac = 2,2,3,3,4,4,5,5,6,6-decafluorohexanoic acid
# - pubchem_synonym0 = 6-H-Perfluorohexanoic acid
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 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
#
#
# /
# /
# |
# /
# /
#
# O
#
#
# \
# \
# \
# \
# |
# \ F
# \___________
# \__________ O F
# /
# /
# / |
# F / F | /
# __ | __ | /
# \_ / \_ | /
# \__ / \_ | /
# \_ / \_ | /
# \_ \|________________/
# __/ \ / |\__
# ___/ \ | | \___
# __/ \ / | \__
# \ / |
# F | / | H
# \ | |
# \ / |
# \ /
# _________________
# _/| |\_ F
# __/ | | \_
# _/ | | \_
# __/ | | \__
# F | | F
# | |
# | |
#
#
#
# F F
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=C6F10H2O2 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:79625:homolumoresubmitjob osmiles:FC(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)F:osmiles
echo
start dft-b3lyp-191469
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
O -2.906353 -1.205150 -1.045687
C -2.725718 -0.909585 0.092765
O -3.610143 -0.241642 0.839607
C -1.424487 -1.342515 0.832695
F -1.462368 -0.924855 2.137408
F -1.378418 -2.689395 0.834698
C -0.078465 -0.843650 0.215976
F 0.918986 -1.424958 0.920709
F -0.011215 -1.260519 -1.056735
C 0.119325 0.701987 0.284024
F -1.058689 1.286156 -0.045432
F 0.415263 1.036730 1.562362
C 1.215352 1.345331 -0.625111
F 0.889274 1.165079 -1.916373
F 1.172788 2.673131 -0.351581
C 2.664851 0.875522 -0.372288
F 2.807791 -0.397648 -0.807588
F 3.490189 1.669126 -1.092208
H -3.280144 -0.111909 1.739225
H 2.934968 0.937167 0.681160
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
F 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 1.576000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-191469.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
72
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-191469.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
73
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 191469 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.3
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bsc120c-pg0-15
program = /opt/nwchem/bin/nwchem
date = Thu Sep 11 03:17:34 2025
compiled = Sun_Oct_20_01:57:29_2024
source = /nwchem
nwchem branch = 7.2.3
nwchem revision = v7.2.0-beta1-1251-g8b10b93970
ga revision = v5.8.2-185-g339b4f1e
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-191469/nwchemarrows-2025-9-11-3-17-191469.nw
prefix = dft-b3lyp-191469.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-191469/dft-b3lyp-191469.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847638 doubles = 738.9 Mbytes
stack = 96847639 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036788 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-191469
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-191469
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=C6F10H2O2 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 -2.89385587 -1.19410198 -1.08046097
2 C 6.0000 -2.71322087 -0.89853698 0.05799103
3 O 8.0000 -3.59764587 -0.23059398 0.80483303
4 C 6.0000 -1.41198987 -1.33146698 0.79792103
5 F 9.0000 -1.44987087 -0.91380698 2.10263403
6 F 9.0000 -1.36592087 -2.67834698 0.79992403
7 C 6.0000 -0.06596787 -0.83260198 0.18120203
8 F 9.0000 0.93148313 -1.41390998 0.88593503
9 F 9.0000 0.00128213 -1.24947098 -1.09150897
10 C 6.0000 0.13182213 0.71303502 0.24925003
11 F 9.0000 -1.04619187 1.29720402 -0.08020597
12 F 9.0000 0.42776013 1.04777802 1.52758803
13 C 6.0000 1.22784913 1.35637902 -0.65988497
14 F 9.0000 0.90177113 1.17612702 -1.95114697
15 F 9.0000 1.18528513 2.68417902 -0.38635497
16 C 6.0000 2.67734813 0.88657002 -0.40706197
17 F 9.0000 2.82028813 -0.38659998 -0.84236197
18 F 9.0000 3.50268613 1.68017402 -1.12698197
19 H 1.0000 -3.26764687 -0.10086098 1.70445103
20 H 1.0000 2.94746513 0.94821502 0.64638603
Atomic Mass
-----------
O 15.994910
C 12.000000
F 18.998400
H 1.007825
Effective nuclear repulsion energy (a.u.) 1722.7812344261
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
XYZ format geometry
-------------------
20
geometry
O -2.89385587 -1.19410198 -1.08046097
C -2.71322087 -0.89853698 0.05799103
O -3.59764587 -0.23059398 0.80483303
C -1.41198987 -1.33146698 0.79792103
F -1.44987087 -0.91380698 2.10263403
F -1.36592087 -2.67834698 0.79992403
C -0.06596787 -0.83260198 0.18120203
F 0.93148313 -1.41390998 0.88593503
F 0.00128213 -1.24947098 -1.09150897
C 0.13182213 0.71303502 0.24925003
F -1.04619187 1.29720402 -0.08020597
F 0.42776013 1.04777802 1.52758803
C 1.22784913 1.35637902 -0.65988497
F 0.90177113 1.17612702 -1.95114697
F 1.18528513 2.68417902 -0.38635497
C 2.67734813 0.88657002 -0.40706197
F 2.82028813 -0.38659998 -0.84236197
F 3.50268613 1.68017402 -1.12698197
H -3.26764687 -0.10086098 1.70445103
H 2.94746513 0.94821502 0.64638603
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.24874 | 1.18998
3 O | 2 C | 2.52555 | 1.33646
4 C | 2 C | 2.94466 | 1.55824
5 F | 4 C | 2.58979 | 1.37046
6 F | 4 C | 2.54673 | 1.34767
7 C | 4 C | 2.95244 | 1.56236
8 F | 7 C | 2.55601 | 1.35258
9 F | 7 C | 2.53399 | 1.34093
10 C | 7 C | 2.94745 | 1.55973
11 F | 10 C | 2.56162 | 1.35555
12 F | 10 C | 2.55901 | 1.35417
13 C | 10 C | 2.95287 | 1.56259
14 F | 13 C | 2.53968 | 1.34394
15 F | 13 C | 2.56313 | 1.35635
16 C | 13 C | 2.91881 | 1.54457
17 F | 16 C | 2.55699 | 1.35310
18 F | 16 C | 2.55587 | 1.35251
19 H | 3 O | 1.82732 | 0.96698
20 H | 16 C | 2.05843 | 1.08927
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 C | 3 O | 123.94
1 O | 2 C | 4 C | 120.80
3 O | 2 C | 4 C | 115.22
2 C | 3 O | 19 H | 111.17
2 C | 4 C | 5 F | 110.14
2 C | 4 C | 6 F | 107.87
2 C | 4 C | 7 C | 116.31
5 F | 4 C | 6 F | 107.70
5 F | 4 C | 7 C | 107.60
6 F | 4 C | 7 C | 106.87
4 C | 7 C | 8 F | 107.00
4 C | 7 C | 9 F | 108.58
4 C | 7 C | 10 C | 114.11
8 F | 7 C | 9 F | 108.90
8 F | 7 C | 10 C | 108.04
9 F | 7 C | 10 C | 110.07
7 C | 10 C | 11 F | 107.83
7 C | 10 C | 12 F | 108.29
7 C | 10 C | 13 C | 118.14
11 F | 10 C | 12 F | 108.23
11 F | 10 C | 13 C | 106.90
12 F | 10 C | 13 C | 107.11
10 C | 13 C | 14 F | 109.49
10 C | 13 C | 15 F | 105.29
10 C | 13 C | 16 C | 115.96
14 F | 13 C | 15 F | 108.51
14 F | 13 C | 16 C | 110.13
15 F | 13 C | 16 C | 107.11
13 C | 16 C | 17 F | 109.43
13 C | 16 C | 18 F | 107.88
13 C | 16 C | 20 H | 111.95
17 F | 16 C | 18 F | 108.45
17 F | 16 C | 20 H | 109.77
18 F | 16 C | 20 H | 109.28
------------------------------------------------------------------------------
number of included internuclear angles: 34
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
8 S 1.07600000E-01 1.000000
9 P 1.07600000E-01 1.000000
10 D 3.50000000E+00 1.000000
11 D 8.75000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=C6F10H2O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -5.46859464 -2.25652554 -2.04177517 1.576
2 -5.12724399 -1.69798868 0.10958717 2.096
3 -6.79856489 -0.43575944 1.52091390 1.576
4 -2.66827395 -2.51610775 1.50785212 2.096
5 -2.73985866 -1.72684480 3.97340218 1.280
6 -2.58121616 -5.06134189 1.51163724 1.280
7 -0.12466119 -1.57338960 0.34242219 2.096
8 1.76024788 -2.67190243 1.67417446 1.280
9 0.00242288 -2.36115778 -2.06265286 1.280
10 0.24910771 1.34744081 0.47101427 2.096
11 -1.97701596 2.45136015 -0.15156730 1.280
12 0.80834944 1.98001336 2.88672281 1.280
13 2.32029841 2.56318469 -1.24700177 2.096
14 1.70410034 2.22255780 -3.68713313 1.280
15 2.23986412 5.07236285 -0.73010502 1.280
16 5.05945435 1.67537441 -0.76923557 2.096
17 5.32957178 -0.73056803 -1.59183330 1.280
18 6.61911701 3.17506851 -2.12968711 1.280
19 -6.17495721 -0.19059961 3.22094542 1.172
20 5.56990146 1.79186657 1.22149249 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 66, 0 ) 0
2 ( 52, 0 ) 0
3 ( 53, 0 ) 0
4 ( 29, 0 ) 0
5 ( 53, 0 ) 0
6 ( 58, 0 ) 0
7 ( 32, 0 ) 0
8 ( 54, 0 ) 0
9 ( 54, 0 ) 0
10 ( 23, 0 ) 0
11 ( 49, 0 ) 0
12 ( 55, 0 ) 0
13 ( 35, 0 ) 0
14 ( 54, 0 ) 0
15 ( 54, 0 ) 0
16 ( 63, 0 ) 0
17 ( 56, 0 ) 0
18 ( 60, 0 ) 0
19 ( 51, 0 ) 0
20 ( 27, 0 ) 0
number of -cosmo- surface points = 978
molecular surface = 181.267 angstrom**2
molecular volume = 100.170 angstrom**3
G(cav/disp) = 1.766 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 8.000 1.576
4 6.000 2.096
5 9.000 1.280
6 9.000 1.280
7 6.000 2.096
8 9.000 1.280
9 9.000 1.280
10 6.000 2.096
11 9.000 1.280
12 9.000 1.280
13 6.000 2.096
14 9.000 1.280
15 9.000 1.280
16 6.000 2.096
17 9.000 1.280
18 9.000 1.280
19 1.000 1.172
20 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 : 20
No. of electrons : 144
Alpha electrons : 72
Beta electrons : 72
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: 542
number of shells: 210
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 18.0 434
C 0.70 49 18.0 434
F 0.50 49 20.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 972
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 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.68791E-06
Largest S eigenvalue : 6.68791E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.69D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1370.64864833
Non-variational initial energy
------------------------------
Total energy = -1376.989772
1-e energy = -5340.620451
2-e energy = 2240.849445
HOMO = -0.282980
LUMO = 0.009922
Time after variat. SCF: 6.1
Time prior to 1st pass: 6.1
Grid integrated density: 143.999553787395
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96831574
Stack Space remaining (MW): 96.84 96844276
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1378.3082002111 -3.10D+03 1.24D-02 9.35D+00 8.9
d= 0,ls=0.0,diis 2 -1376.8701335657 1.44D+00 7.42D-03 2.74D+01 11.4
d= 0,ls=0.0,diis 3 -1379.0971430610 -2.23D+00 3.09D-03 7.83D-01 13.9
d= 0,ls=0.0,diis 4 -1379.1021954093 -5.05D-03 9.72D-04 6.61D-01 16.4
d= 0,ls=0.0,diis 5 -1379.1583796403 -5.62D-02 2.76D-04 3.25D-02 18.9
Resetting Diis
d= 0,ls=0.0,diis 6 -1379.1609158629 -2.54D-03 5.51D-05 8.70D-04 21.4
d= 0,ls=0.0,diis 7 -1379.1609657290 -4.99D-05 4.14D-05 2.61D-04 23.9
d= 0,ls=0.0,diis 8 -1379.1609328958 3.28D-05 2.35D-05 7.25D-04 26.4
d= 0,ls=0.0,diis 9 -1379.1609843911 -5.15D-05 1.75D-06 2.00D-06 28.9
d= 0,ls=0.0,diis 10 -1379.1609845183 -1.27D-07 6.26D-07 2.29D-07 31.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96827630
Stack Space remaining (MW): 96.84 96844276
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -1379.1762143411 -1.52D-02 1.20D-03 1.35D-02 34.2
d= 0,ls=0.0,diis 2 -1379.1786934721 -2.48D-03 1.66D-04 1.38D-02 37.0
d= 0,ls=0.0,diis 3 -1379.1796514711 -9.58D-04 7.78D-05 3.65D-03 39.7
d= 0,ls=0.0,diis 4 -1379.1799355621 -2.84D-04 2.55D-05 2.36D-04 42.5
d= 0,ls=0.0,diis 5 -1379.1799498896 -1.43D-05 9.20D-06 6.76D-05 45.2
d= 0,ls=0.0,diis 6 -1379.1799551586 -5.27D-06 1.87D-06 2.22D-06 47.9
d= 0,ls=0.0,diis 7 -1379.1799553068 -1.48D-07 6.57D-07 3.53D-07 50.6
Total DFT energy = -1379.179955306839
One electron energy = -5339.560386179819
Coulomb energy = 2393.494667754881
Exchange-Corr. energy = -155.193344170535
Nuclear repulsion energy = 1722.781234426080
COSMO energy = -0.702127137447
Numeric. integr. density = 144.000011901656
Total iterative time = 44.6s
COSMO solvation results
-----------------------
gas phase energy = -1379.160984518260
sol phase energy = -1379.179955306839
(electrostatic) solvation energy = 0.018970788578 ( 11.90 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.476037D+01
MO Center= -1.0D+00, 1.3D+00, -8.0D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.548751 11 F s 292 0.466730 11 F s
300 0.030867 11 F s
Vector 2 Occ=2.000000D+00 E=-2.475832D+01
MO Center= 1.3D-03, -1.2D+00, -1.1D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.548757 9 F s 234 0.466691 9 F s
242 0.032180 9 F s
Vector 3 Occ=2.000000D+00 E=-2.475604D+01
MO Center= 4.3D-01, 1.0D+00, 1.5D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.548761 12 F s 321 0.466674 12 F s
329 0.033072 12 F s
Vector 4 Occ=2.000000D+00 E=-2.475526D+01
MO Center= 9.3D-01, -1.4D+00, 8.9D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.548751 8 F s 205 0.466725 8 F s
213 0.030982 8 F s
Vector 5 Occ=2.000000D+00 E=-2.475483D+01
MO Center= -1.4D+00, -2.7D+00, 8.0D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.548738 6 F s 147 0.466800 6 F s
101 0.037884 4 C s 155 0.029157 6 F s
275 -0.027138 10 C s
Vector 6 Occ=2.000000D+00 E=-2.475386D+01
MO Center= -1.4D+00, -9.1D-01, 2.1D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.548753 5 F s 118 0.466726 5 F s
101 0.033288 4 C s 126 0.031680 5 F s
Vector 7 Occ=2.000000D+00 E=-2.475221D+01
MO Center= 9.0D-01, 1.2D+00, -2.0D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.548748 14 F s 379 0.466745 14 F s
362 0.040790 13 C s 387 0.030376 14 F s
Vector 8 Occ=2.000000D+00 E=-2.474986D+01
MO Center= 1.2D+00, 2.7D+00, -3.9D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 0.548740 15 F s 408 0.466791 15 F s
362 0.036442 13 C s 416 0.029434 15 F s
Vector 9 Occ=2.000000D+00 E=-2.473958D+01
MO Center= 2.8D+00, -3.9D-01, -8.4D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.548729 17 F s 466 0.466852 17 F s
474 0.026457 17 F s
Vector 10 Occ=2.000000D+00 E=-2.473882D+01
MO Center= 3.5D+00, 1.7D+00, -1.1D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.548716 18 F s 495 0.466921 18 F s
503 0.025455 18 F s
Vector 11 Occ=2.000000D+00 E=-1.921927D+01
MO Center= -3.6D+00, -2.3D-01, 8.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552701 3 O s 60 0.463231 3 O s
68 0.040867 3 O s 43 0.039106 2 C s
Vector 12 Occ=2.000000D+00 E=-1.917423D+01
MO Center= -2.9D+00, -1.2D+00, -1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552675 1 O s 2 0.463257 1 O s
10 0.045442 1 O s 43 0.030186 2 C s
Vector 13 Occ=2.000000D+00 E=-1.042446D+01
MO Center= -6.5D-02, -8.2D-01, 1.8D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.563873 7 C s 176 0.451676 7 C s
184 0.100932 7 C s 262 0.042191 10 C s
263 0.033875 10 C s 198 -0.026903 7 C dxx
201 -0.026663 7 C dyy 203 -0.025418 7 C dzz
Vector 14 Occ=2.000000D+00 E=-1.042324D+01
MO Center= 1.3D-01, 7.0D-01, 2.5D-01, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.563903 10 C s 263 0.451681 10 C s
271 0.096860 10 C s 175 -0.042239 7 C s
176 -0.033758 7 C s 285 -0.026541 10 C dxx
288 -0.026343 10 C dyy 290 -0.025563 10 C dzz
Vector 15 Occ=2.000000D+00 E=-1.041771D+01
MO Center= -1.4D+00, -1.3D+00, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565449 4 C s 89 0.452978 4 C s
97 0.097875 4 C s 116 -0.026319 4 C dzz
111 -0.026174 4 C dxx
Vector 16 Occ=2.000000D+00 E=-1.041294D+01
MO Center= 1.2D+00, 1.4D+00, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.565453 13 C s 350 0.453009 13 C s
358 0.101896 13 C s 372 -0.027018 13 C dxx
375 -0.026032 13 C dyy 377 -0.025491 13 C dzz
Vector 17 Occ=2.000000D+00 E=-1.038568D+01
MO Center= 2.7D+00, 8.9D-01, -4.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.565423 16 C s 437 0.453128 16 C s
445 0.089886 16 C s
Vector 18 Occ=2.000000D+00 E=-1.036905D+01
MO Center= -2.7D+00, -9.0D-01, 5.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565271 2 C s 31 0.453053 2 C s
39 0.081336 2 C s 35 0.026470 2 C s
Vector 19 Occ=2.000000D+00 E=-1.345629D+00
MO Center= 8.4D-02, -2.1D-03, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.220530 9 F s 296 0.217500 11 F s
209 0.212286 8 F s 325 0.204705 12 F s
242 0.181146 9 F s 300 0.177108 11 F s
329 0.177782 12 F s 213 0.173544 8 F s
267 0.143730 10 C s 180 0.138055 7 C s
Vector 20 Occ=2.000000D+00 E=-1.332318D+00
MO Center= 1.8D-01, 3.2D-02, -3.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -0.208369 14 F s 412 -0.207998 15 F s
151 0.200812 6 F s 238 0.184638 9 F s
209 0.180586 8 F s 416 -0.165282 15 F s
387 -0.162525 14 F s 122 0.158434 5 F s
296 -0.152310 11 F s 155 0.149433 6 F s
Vector 21 Occ=2.000000D+00 E=-1.318313D+00
MO Center= 6.9D-01, 8.5D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.242222 11 F s 325 0.238935 12 F s
383 -0.226499 14 F s 300 0.191951 11 F s
329 0.182532 12 F s 499 -0.173821 18 F s
412 -0.171953 15 F s 387 -0.168669 14 F s
470 -0.163289 17 F s 151 -0.142665 6 F s
Vector 22 Occ=2.000000D+00 E=-1.315042D+00
MO Center= -5.9D-01, -1.3D+00, 6.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.276222 5 F s 238 -0.276309 9 F s
151 0.274875 6 F s 126 0.208122 5 F s
155 0.207295 6 F s 242 -0.207511 9 F s
209 -0.202890 8 F s 213 -0.146156 8 F s
93 0.116437 4 C s 296 0.107108 11 F s
Vector 23 Occ=2.000000D+00 E=-1.300885D+00
MO Center= 2.4D+00, 9.1D-01, -8.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 0.334925 17 F s 499 0.310434 18 F s
474 0.246992 17 F s 503 0.226699 18 F s
383 -0.204487 14 F s 412 -0.186018 15 F s
387 -0.153464 14 F s 416 -0.132942 15 F s
441 0.121496 16 C s 466 -0.111803 17 F s
Vector 24 Occ=2.000000D+00 E=-1.274561D+00
MO Center= 9.3D-02, -1.5D-02, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.297157 8 F s 296 -0.292168 11 F s
325 0.262408 12 F s 238 -0.259675 9 F s
213 0.217815 8 F s 300 -0.212940 11 F s
329 0.196694 12 F s 242 -0.184534 9 F s
412 0.110328 15 F s 205 -0.099072 8 F s
Vector 25 Occ=2.000000D+00 E=-1.265009D+00
MO Center= 9.9D-02, -3.7D-02, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.254539 8 F s 325 -0.223827 12 F s
238 -0.214260 9 F s 296 0.206210 11 F s
412 -0.192972 15 F s 213 0.189411 8 F s
151 -0.183802 6 F s 383 0.181982 14 F s
329 -0.174235 12 F s 122 0.171224 5 F s
Vector 26 Occ=2.000000D+00 E=-1.262193D+00
MO Center= -1.0D+00, -1.4D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.387628 5 F s 151 -0.343615 6 F s
126 0.298952 5 F s 155 -0.248662 6 F s
238 0.172523 9 F s 209 -0.163848 8 F s
242 0.135252 9 F s 118 -0.129420 5 F s
213 -0.123422 8 F s 147 0.113825 6 F s
Vector 27 Occ=2.000000D+00 E=-1.261293D+00
MO Center= 8.8D-01, 1.5D+00, -5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -0.345912 15 F s 383 0.332209 14 F s
416 -0.251595 15 F s 387 0.241840 14 F s
325 0.228516 12 F s 296 -0.171263 11 F s
329 0.164554 12 F s 300 -0.125061 11 F s
408 0.114808 15 F s 379 -0.110067 14 F s
Vector 28 Occ=2.000000D+00 E=-1.247628D+00
MO Center= 3.0D+00, 7.8D-01, -9.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -0.408091 18 F s 470 0.398858 17 F s
503 -0.284010 18 F s 474 0.279287 17 F s
495 0.134580 18 F s 466 -0.131651 17 F s
412 0.122982 15 F s 416 0.090782 15 F s
494 0.087498 18 F s 383 -0.086137 14 F s
Vector 29 Occ=2.000000D+00 E=-1.158549D+00
MO Center= -3.1D+00, -6.9D-01, 1.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.373787 3 O s 6 0.299138 1 O s
35 0.245443 2 C s 68 0.232849 3 O s
10 0.165522 1 O s 60 -0.125719 3 O s
31 -0.103717 2 C s 2 -0.101875 1 O s
39 0.095028 2 C s 59 -0.081535 3 O s
Vector 30 Occ=2.000000D+00 E=-1.085112D+00
MO Center= -3.1D+00, -7.6D-01, -4.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.379735 1 O s 64 -0.364203 3 O s
10 0.272419 1 O s 68 -0.233038 3 O s
2 -0.130947 1 O s 38 -0.126699 2 C pz
60 0.122176 3 O s 34 -0.109076 2 C pz
1 -0.085033 1 O s 9 0.084000 1 O pz
Vector 31 Occ=2.000000D+00 E=-8.628480D-01
MO Center= 2.2D-01, 1.4D-01, 8.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.303587 10 C s 180 0.271332 7 C s
354 0.210407 13 C s 93 0.168563 4 C s
101 -0.163910 4 C s 362 -0.148221 13 C s
43 0.145421 2 C s 325 -0.127101 12 F s
296 -0.125118 11 F s 238 -0.119606 9 F s
Vector 32 Occ=2.000000D+00 E=-8.317015D-01
MO Center= 2.5D-01, -2.3D-03, 4.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.283075 4 C s 101 -0.284332 4 C s
354 -0.279952 13 C s 362 0.218110 13 C s
180 0.197922 7 C s 188 -0.194417 7 C s
441 -0.192253 16 C s 275 0.166692 10 C s
277 -0.115827 10 C py 412 0.113256 15 F s
Vector 33 Occ=2.000000D+00 E=-7.787947D-01
MO Center= 4.6D-01, 1.5D-01, 6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.318199 4 C s 275 -0.319250 10 C s
441 -0.269637 16 C s 267 0.267796 10 C s
93 -0.255884 4 C s 449 0.126393 16 C s
499 0.113047 18 F s 190 0.106601 7 C py
355 -0.104850 13 C px 151 0.102317 6 F s
Vector 34 Occ=2.000000D+00 E=-7.353487D-01
MO Center= 1.3D-01, -1.2D-01, 8.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.427876 13 C s 180 0.249186 7 C s
188 -0.219699 7 C s 441 0.207190 16 C s
449 -0.195573 16 C s 93 -0.156654 4 C s
35 -0.147585 2 C s 354 -0.139964 13 C s
267 -0.123909 10 C s 94 0.107526 4 C px
Vector 35 Occ=2.000000D+00 E=-6.981201D-01
MO Center= 5.5D-01, 4.2D-01, -2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.275569 4 C s 362 0.275803 13 C s
354 -0.217546 13 C s 441 0.181545 16 C s
449 -0.181540 16 C s 275 -0.178042 10 C s
267 0.158900 10 C s 35 0.124542 2 C s
386 -0.125019 14 F pz 180 -0.117976 7 C s
Vector 36 Occ=2.000000D+00 E=-6.752722D-01
MO Center= -1.2D+00, -4.2D-01, 3.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.211965 2 C s 362 0.181328 13 C s
43 -0.154430 2 C s 271 0.146208 10 C s
67 -0.140801 3 O pz 10 -0.129258 1 O s
267 -0.113558 10 C s 6 -0.109173 1 O s
94 -0.105537 4 C px 297 -0.097623 11 F px
Vector 37 Occ=2.000000D+00 E=-6.563303D-01
MO Center= -1.3D+00, -1.7D-01, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.220111 4 C s 67 0.201017 3 O pz
275 -0.169141 10 C s 63 0.137586 3 O pz
71 0.125965 3 O pz 36 0.123516 2 C px
182 0.104752 7 C py 524 0.104990 19 H s
190 0.102242 7 C py 523 0.095779 19 H s
Vector 38 Occ=2.000000D+00 E=-6.546365D-01
MO Center= -4.6D-01, -1.4D-01, 7.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.158766 4 C s 362 -0.150333 13 C s
241 -0.147539 9 F pz 275 -0.147264 10 C s
67 -0.134872 3 O pz 245 -0.115911 9 F pz
183 0.106629 7 C pz 237 -0.102588 9 F pz
238 0.095527 9 F s 190 0.094772 7 C py
Vector 39 Occ=2.000000D+00 E=-6.464045D-01
MO Center= -1.9D-01, -2.3D-01, 3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.141555 11 F px 96 -0.121908 4 C pz
125 0.122313 5 F pz 301 0.114579 11 F px
268 -0.105054 10 C px 101 0.104330 4 C s
181 -0.102447 7 C px 211 -0.102137 8 F py
241 0.099907 9 F pz 293 0.098756 11 F px
Vector 40 Occ=2.000000D+00 E=-6.356888D-01
MO Center= 3.8D-01, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.304668 4 C s 275 -0.222889 10 C s
97 0.184602 4 C s 328 -0.179538 12 F pz
332 -0.141259 12 F pz 270 0.137356 10 C pz
386 -0.134217 14 F pz 184 -0.124689 7 C s
324 -0.125005 12 F pz 414 -0.111082 15 F py
Vector 41 Occ=2.000000D+00 E=-6.250107D-01
MO Center= 3.7D-01, -2.9D-02, 1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.150165 7 C s 445 0.132670 16 C s
153 -0.125422 6 F py 181 -0.110315 7 C px
212 0.110176 8 F pz 444 0.109651 16 C pz
357 0.106133 13 C pz 95 0.103850 4 C py
43 -0.102552 2 C s 271 0.100609 10 C s
Vector 42 Occ=2.000000D+00 E=-6.188817D-01
MO Center= 9.0D-01, 2.9D-01, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.158708 4 C s 414 0.138332 15 F py
442 -0.136482 16 C px 449 -0.126965 16 C s
356 -0.123673 13 C py 43 -0.108944 2 C s
418 0.109034 15 F py 153 0.106880 6 F py
188 0.107168 7 C s 125 0.103793 5 F pz
Vector 43 Occ=2.000000D+00 E=-6.157292D-01
MO Center= 6.3D-01, 1.2D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.158148 4 C s 188 0.154156 7 C s
472 0.148017 17 F py 97 0.131608 4 C s
386 0.115263 14 F pz 476 0.113753 17 F py
414 0.111444 15 F py 443 -0.110565 16 C py
43 -0.104665 2 C s 445 -0.102807 16 C s
Vector 44 Occ=2.000000D+00 E=-6.055540D-01
MO Center= -5.8D-01, -9.4D-01, 7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.218695 6 F py 125 0.212118 5 F pz
362 -0.174659 13 C s 129 0.162655 5 F pz
157 0.159814 6 F py 95 -0.153959 4 C py
149 0.150854 6 F py 121 0.146671 5 F pz
101 0.124313 4 C s 188 0.122870 7 C s
Vector 45 Occ=2.000000D+00 E=-5.972136D-01
MO Center= 2.8D-01, 3.6D-02, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.169079 12 F pz 297 0.160486 11 F px
210 -0.150101 8 F px 241 -0.144062 9 F pz
332 0.127998 12 F pz 183 0.121767 7 C pz
301 0.122222 11 F px 362 0.118849 13 C s
324 0.116523 12 F pz 214 -0.114104 8 F px
Vector 46 Occ=2.000000D+00 E=-5.894487D-01
MO Center= 2.5D+00, 9.5D-01, -7.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.222879 13 C s 500 -0.187346 18 F px
473 -0.167698 17 F pz 443 0.150989 16 C py
501 -0.150368 18 F py 504 -0.143006 18 F px
449 -0.136291 16 C s 477 -0.136729 17 F pz
496 -0.129238 18 F px 503 -0.124047 18 F s
Vector 47 Occ=2.000000D+00 E=-5.835199D-01
MO Center= 2.1D+00, 9.9D-01, -7.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.208724 10 C s 449 -0.202955 16 C s
386 -0.186235 14 F pz 472 0.185803 17 F py
414 -0.161864 15 F py 444 -0.159298 16 C pz
476 0.148939 17 F py 101 -0.145158 4 C s
390 -0.134099 14 F pz 382 -0.128010 14 F pz
Vector 48 Occ=2.000000D+00 E=-5.240280D-01
MO Center= -4.3D-02, 5.8D-01, -1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.173877 11 F pz 326 -0.168963 12 F px
303 0.152846 11 F pz 330 -0.150204 12 F px
43 0.146489 2 C s 188 -0.138465 7 C s
275 -0.136354 10 C s 385 -0.136985 14 F py
239 0.127117 9 F px 295 0.122000 11 F pz
Vector 49 Occ=2.000000D+00 E=-5.212912D-01
MO Center= -6.1D-01, -7.7D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.230345 13 C s 188 -0.180181 7 C s
298 -0.173804 11 F py 302 -0.159017 11 F py
239 0.152003 9 F px 212 -0.140807 8 F pz
240 -0.133886 9 F py 101 -0.130331 4 C s
243 0.129733 9 F px 152 0.127541 6 F px
Vector 50 Occ=2.000000D+00 E=-5.192861D-01
MO Center= -2.3D+00, -9.6D-01, -5.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -0.260648 1 O s 9 0.257348 1 O pz
6 -0.217628 1 O s 5 0.185958 1 O pz
38 -0.174137 2 C pz 13 0.172754 1 O pz
35 0.141157 2 C s 34 -0.123590 2 C pz
43 0.109651 2 C s 123 0.088635 5 F px
Vector 51 Occ=2.000000D+00 E=-5.184349D-01
MO Center= -2.6D-01, -2.2D-01, 3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.194725 13 C s 154 -0.165798 6 F pz
298 0.149217 11 F py 158 -0.140172 6 F pz
302 0.135224 11 F py 210 0.133180 8 F px
124 0.128435 5 F py 150 -0.115723 6 F pz
128 0.112723 5 F py 214 0.108548 8 F px
Vector 52 Occ=2.000000D+00 E=-5.054470D-01
MO Center= -3.2D-01, -1.6D-01, -1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.195787 16 C s 362 -0.174149 13 C s
471 0.131549 17 F px 152 -0.127743 6 F px
240 -0.126064 9 F py 475 0.116767 17 F px
65 -0.116116 3 O px 244 -0.113688 9 F py
37 -0.111834 2 C py 500 0.111548 18 F px
Vector 53 Occ=2.000000D+00 E=-5.008010D-01
MO Center= 3.3D-01, 2.2D-01, 1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 -0.204502 14 F px 101 0.197817 4 C s
327 -0.177964 12 F py 388 -0.177511 14 F px
211 -0.160343 8 F py 326 -0.159507 12 F px
331 -0.152214 12 F py 275 -0.148187 10 C s
330 -0.143133 12 F px 380 -0.142907 14 F px
Vector 54 Occ=2.000000D+00 E=-4.943375D-01
MO Center= -1.1D-01, -4.8D-01, -2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.285047 13 C s 449 -0.250530 16 C s
101 -0.226080 4 C s 240 0.205231 9 F py
275 0.189881 10 C s 244 0.178967 9 F py
239 0.161453 9 F px 152 0.143955 6 F px
236 0.143376 9 F py 243 0.141531 9 F px
Vector 55 Occ=2.000000D+00 E=-4.893760D-01
MO Center= -2.2D-01, 2.9D-02, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.290965 13 C s 449 -0.250879 16 C s
327 0.180371 12 F py 152 -0.175236 6 F px
331 0.163107 12 F py 188 -0.157206 7 C s
384 -0.153977 14 F px 156 -0.152630 6 F px
388 -0.132066 14 F px 43 0.131331 2 C s
Vector 56 Occ=2.000000D+00 E=-4.848719D-01
MO Center= -1.5D-01, 1.9D-01, 6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.357849 4 C s 275 -0.349732 10 C s
413 -0.204877 15 F px 417 -0.180095 15 F px
123 0.165096 5 F px 127 0.144678 5 F px
277 0.142965 10 C py 409 -0.143191 15 F px
189 0.138529 7 C px 449 -0.135829 16 C s
Vector 57 Occ=2.000000D+00 E=-4.834750D-01
MO Center= -1.4D+00, -5.2D-01, 6.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.243246 5 F px 127 0.218401 5 F px
275 -0.197967 10 C s 119 0.170884 5 F px
101 0.146614 4 C s 152 -0.145224 6 F px
271 -0.140287 10 C s 156 -0.124426 6 F px
9 -0.116907 1 O pz 413 0.114938 15 F px
Vector 58 Occ=2.000000D+00 E=-4.771743D-01
MO Center= -2.2D-01, -7.1D-02, 1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -0.174807 13 C s 275 0.167409 10 C s
384 -0.142456 14 F px 413 0.135284 15 F px
101 -0.133515 4 C s 123 0.132181 5 F px
152 0.126780 6 F px 388 -0.123371 14 F px
210 0.120809 8 F px 417 0.119390 15 F px
Vector 59 Occ=2.000000D+00 E=-4.730190D-01
MO Center= 3.8D-01, -9.1D-02, 7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.192627 13 C s 212 0.180299 8 F pz
124 0.160226 5 F py 216 0.160089 8 F pz
299 0.158071 11 F pz 101 -0.145486 4 C s
303 0.142677 11 F pz 128 0.140805 5 F py
188 -0.126420 7 C s 208 0.126129 8 F pz
Vector 60 Occ=2.000000D+00 E=-4.711420D-01
MO Center= 1.7D+00, 5.1D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.225017 10 C s 473 0.178994 17 F pz
502 -0.157021 18 F pz 477 0.155406 17 F pz
326 -0.154434 12 F px 471 0.155156 17 F px
188 0.150617 7 C s 500 -0.140618 18 F px
330 -0.137749 12 F px 506 -0.136855 18 F pz
Vector 61 Occ=2.000000D+00 E=-4.645317D-01
MO Center= 9.6D-01, 9.3D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 0.202628 15 F pz 419 0.178960 15 F pz
299 -0.149367 11 F pz 411 0.141774 15 F pz
303 -0.132887 11 F pz 362 -0.128919 13 C s
211 0.122404 8 F py 298 -0.121187 11 F py
473 0.115943 17 F pz 215 0.109932 8 F py
Vector 62 Occ=2.000000D+00 E=-4.635873D-01
MO Center= -1.5D-01, -3.3D-01, 3.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -0.274539 13 C s 188 0.249615 7 C s
124 -0.214628 5 F py 154 -0.208193 6 F pz
128 -0.193075 5 F py 158 -0.185396 6 F pz
101 0.173558 4 C s 385 -0.151305 14 F py
120 -0.150124 5 F py 150 -0.145215 6 F pz
Vector 63 Occ=2.000000D+00 E=-4.596592D-01
MO Center= -6.9D-03, -1.2D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.195043 12 F px 124 0.176448 5 F py
330 0.172142 12 F px 385 -0.171453 14 F py
154 0.161541 6 F pz 128 0.158193 5 F py
389 -0.154456 14 F py 158 0.145349 6 F pz
101 -0.144532 4 C s 212 -0.142422 8 F pz
Vector 64 Occ=2.000000D+00 E=-4.553217D-01
MO Center= 6.6D-01, 9.8D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 0.254998 15 F pz 419 0.226556 15 F pz
385 0.195366 14 F py 411 0.178174 15 F pz
389 0.173922 14 F py 327 -0.137313 12 F py
381 0.136272 14 F py 212 -0.128399 8 F pz
211 -0.126087 8 F py 331 -0.114896 12 F py
Vector 65 Occ=2.000000D+00 E=-4.541536D-01
MO Center= -2.5D-01, -3.8D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.161570 9 F px 101 0.151385 4 C s
123 -0.147250 5 F px 243 0.146684 9 F px
240 -0.143449 9 F py 127 -0.135909 5 F px
154 0.135928 6 F pz 298 0.133267 11 F py
302 0.126890 11 F py 188 0.125628 7 C s
Vector 66 Occ=2.000000D+00 E=-4.494628D-01
MO Center= 2.7D+00, 8.0D-01, -8.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
501 0.301538 18 F py 505 0.265649 18 F py
497 0.210077 18 F py 471 0.177621 17 F px
101 -0.175669 4 C s 472 0.169439 17 F py
475 0.164935 17 F px 275 0.162532 10 C s
476 0.145037 17 F py 502 0.143677 18 F pz
Vector 67 Occ=2.000000D+00 E=-4.405789D-01
MO Center= 3.8D-01, 2.0D-02, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.225190 13 C s 449 -0.216267 16 C s
473 0.183550 17 F pz 477 0.163314 17 F pz
65 0.148573 3 O px 469 0.128160 17 F pz
502 0.128348 18 F pz 69 0.123196 3 O px
413 0.115066 15 F px 506 0.111548 18 F pz
Vector 68 Occ=2.000000D+00 E=-4.277391D-01
MO Center= -1.2D+00, -4.5D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.223091 2 C s 188 -0.195717 7 C s
65 -0.177930 3 O px 101 -0.170463 4 C s
362 0.156816 13 C s 152 0.155826 6 F px
68 0.151621 3 O s 69 -0.142105 3 O px
156 0.141900 6 F px 184 -0.126838 7 C s
Vector 69 Occ=2.000000D+00 E=-3.953789D-01
MO Center= 6.6D-01, -4.1D-02, -9.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.165598 4 C s 354 0.133130 13 C s
471 0.119787 17 F px 182 -0.118451 7 C py
502 0.117194 18 F pz 240 0.115652 9 F py
269 0.114743 10 C py 275 -0.114434 10 C s
244 0.108995 9 F py 475 0.107586 17 F px
Vector 70 Occ=2.000000D+00 E=-3.752198D-01
MO Center= -1.5D+00, -3.2D-02, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.233650 3 O py 70 0.215571 3 O py
8 -0.209341 1 O py 275 -0.194768 10 C s
12 -0.180589 1 O py 362 0.161061 13 C s
62 0.159157 3 O py 101 0.145517 4 C s
4 -0.142891 1 O py 188 -0.131476 7 C s
Vector 71 Occ=2.000000D+00 E=-3.744377D-01
MO Center= -5.0D-01, 1.8D-01, -2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.292706 13 C s 66 0.170951 3 O py
70 0.151226 3 O py 101 0.151495 4 C s
355 -0.150489 13 C px 188 -0.144419 7 C s
8 -0.138927 1 O py 7 -0.133398 1 O px
275 -0.133086 10 C s 11 -0.120550 1 O px
Vector 72 Occ=2.000000D+00 E=-3.379153D-01
MO Center= -2.5D+00, -1.1D+00, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.326062 1 O px 11 0.296773 1 O px
3 0.226257 1 O px 94 0.154490 4 C px
101 0.153217 4 C s 8 -0.150839 1 O py
12 -0.135939 1 O py 55 -0.126497 2 C dxz
90 0.107778 4 C px 65 0.105381 3 O px
Vector 73 Occ=0.000000D+00 E=-6.637665D-02
MO Center= -2.4D+00, -1.0D+00, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.528010 2 C s 41 -0.414974 2 C py
184 0.351352 7 C s 37 -0.298802 2 C py
188 -0.255611 7 C s 12 0.250125 1 O py
275 -0.246003 10 C s 189 0.235902 7 C px
362 0.225349 13 C s 40 -0.216577 2 C px
Vector 74 Occ=0.000000D+00 E=-1.828375D-02
MO Center= -2.3D-01, 3.3D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 1.206753 13 C s 449 -0.639342 16 C s
364 -0.465574 13 C py 363 0.423046 13 C px
526 -0.418787 19 H s 188 -0.415376 7 C s
97 0.381948 4 C s 190 -0.349925 7 C py
358 -0.334207 13 C s 536 -0.301035 20 H s
Vector 75 Occ=0.000000D+00 E=-1.121996D-02
MO Center= 8.0D-01, 9.2D-01, -6.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -1.484828 10 C s 101 1.362603 4 C s
362 -1.188281 13 C s 189 0.836366 7 C px
190 0.839084 7 C py 536 0.792306 20 H s
191 -0.693245 7 C pz 363 -0.549083 13 C px
358 0.537032 13 C s 452 -0.506667 16 C pz
Vector 76 Occ=0.000000D+00 E=-5.335297D-03
MO Center= -9.0D-01, -7.0D-01, 1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.657626 13 C s 101 -2.353102 4 C s
449 -2.192162 16 C s 275 1.914575 10 C s
188 -1.555934 7 C s 277 -1.399312 10 C py
536 1.310181 20 H s 276 -1.127613 10 C px
526 1.095077 19 H s 103 -1.005577 4 C py
Vector 77 Occ=0.000000D+00 E= 5.930500D-03
MO Center= 8.7D-01, 3.8D-01, 8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 5.581549 16 C s 362 -4.288550 13 C s
43 -2.795162 2 C s 536 -2.764052 20 H s
188 2.546879 7 C s 275 1.701923 10 C s
189 -1.319218 7 C px 452 1.179972 16 C pz
44 -1.116836 2 C px 450 -1.013426 16 C px
Vector 78 Occ=0.000000D+00 E= 2.785992D-02
MO Center= -6.8D-03, -2.8D-01, 7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.017592 7 C s 276 1.507293 10 C px
277 1.385822 10 C py 278 -1.344886 10 C pz
362 -1.292242 13 C s 363 1.183319 13 C px
103 1.131201 4 C py 191 0.856538 7 C pz
43 -0.798259 2 C s 275 0.784522 10 C s
Vector 79 Occ=0.000000D+00 E= 3.567010D-02
MO Center= -9.9D-03, 8.3D-03, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 5.867502 16 C s 43 5.403905 2 C s
101 -5.345892 4 C s 190 -2.567139 7 C py
188 -2.163445 7 C s 363 -1.809981 13 C px
275 1.800055 10 C s 362 -1.770272 13 C s
104 1.492415 4 C pz 450 -1.260955 16 C px
Vector 80 Occ=0.000000D+00 E= 3.840435D-02
MO Center= -1.2D+00, -6.9D-01, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.416898 4 C s 275 -7.864816 10 C s
43 -5.876410 2 C s 188 4.933672 7 C s
362 -4.365066 13 C s 277 3.766280 10 C py
190 2.947198 7 C py 104 -2.866026 4 C pz
103 2.266383 4 C py 44 -2.250337 2 C px
Vector 81 Occ=0.000000D+00 E= 4.027692D-02
MO Center= -1.2D+00, 3.1D-01, 1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 12.570105 13 C s 449 -10.172236 16 C s
43 -8.558396 2 C s 102 -3.538032 4 C px
44 -3.297490 2 C px 101 3.310986 4 C s
275 3.278436 10 C s 277 -2.941271 10 C py
450 2.667850 16 C px 363 2.651050 13 C px
Vector 82 Occ=0.000000D+00 E= 4.397528D-02
MO Center= 1.6D+00, 9.7D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 8.529835 13 C s 188 -6.401988 7 C s
449 -5.093178 16 C s 101 -4.944043 4 C s
43 3.649386 2 C s 190 -2.789251 7 C py
277 -2.316786 10 C py 276 -2.285407 10 C px
365 1.835374 13 C pz 275 1.806041 10 C s
Vector 83 Occ=0.000000D+00 E= 5.595787D-02
MO Center= 9.8D-01, -3.1D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 10.067291 13 C s 449 -5.922809 16 C s
188 -4.725397 7 C s 101 3.985207 4 C s
275 -3.935978 10 C s 365 2.757606 13 C pz
189 2.048884 7 C px 452 -1.778656 16 C pz
450 1.713621 16 C px 276 -1.607244 10 C px
Vector 84 Occ=0.000000D+00 E= 6.362721D-02
MO Center= -6.0D-01, -2.1D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.062684 4 C s 362 3.019152 13 C s
43 -2.808356 2 C s 189 2.471034 7 C px
276 -2.481202 10 C px 104 -2.249527 4 C pz
449 -1.993932 16 C s 45 1.703373 2 C py
103 -1.646033 4 C py 275 -1.615758 10 C s
Vector 85 Occ=0.000000D+00 E= 6.737694D-02
MO Center= -4.1D-01, 6.2D-02, -2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.588843 4 C s 362 5.245498 13 C s
275 -4.887760 10 C s 364 -2.992325 13 C py
103 2.673736 4 C py 449 -2.077581 16 C s
277 1.905939 10 C py 536 -1.591670 20 H s
14 -1.366057 1 O s 188 -1.363021 7 C s
Vector 86 Occ=0.000000D+00 E= 7.527493D-02
MO Center= -9.5D-01, -8.8D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.572447 10 C s 101 -4.758608 4 C s
43 -3.198850 2 C s 104 2.737471 4 C pz
188 2.690870 7 C s 362 -2.518337 13 C s
102 -2.105477 4 C px 189 -2.069270 7 C px
46 -1.991536 2 C pz 191 1.547175 7 C pz
Vector 87 Occ=0.000000D+00 E= 7.918425D-02
MO Center= -5.0D-02, 2.0D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 9.110825 13 C s 188 -5.262341 7 C s
275 -4.088789 10 C s 101 3.984079 4 C s
449 -3.476113 16 C s 276 -2.531220 10 C px
450 2.389776 16 C px 189 2.221019 7 C px
365 2.214478 13 C pz 278 2.058414 10 C pz
Vector 88 Occ=0.000000D+00 E= 8.350781D-02
MO Center= -1.7D-01, 2.8D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 6.296784 13 C s 188 -5.694858 7 C s
43 3.701409 2 C s 449 -3.258985 16 C s
44 2.649034 2 C px 277 -2.609782 10 C py
101 -2.177911 4 C s 450 1.538120 16 C px
189 1.503170 7 C px 275 -1.425644 10 C s
Vector 89 Occ=0.000000D+00 E= 9.018434D-02
MO Center= 7.0D-01, 2.7D-01, -4.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.431665 10 C s 101 -4.070387 4 C s
449 -3.748963 16 C s 363 3.129659 13 C px
188 2.377936 7 C s 278 -2.317838 10 C pz
536 -2.313580 20 H s 452 2.294032 16 C pz
451 -2.259471 16 C py 45 -2.191691 2 C py
Vector 90 Occ=0.000000D+00 E= 9.056072D-02
MO Center= -6.0D-01, 2.0D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.979829 4 C s 43 -9.959367 2 C s
275 -6.516784 10 C s 46 -3.142431 2 C pz
362 3.076268 13 C s 44 -2.909019 2 C px
276 -2.594767 10 C px 189 2.003391 7 C px
72 1.906352 3 O s 103 1.843343 4 C py
Vector 91 Occ=0.000000D+00 E= 9.806167D-02
MO Center= -9.2D-01, -2.5D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.986278 2 C s 72 -2.762988 3 O s
526 -2.539624 19 H s 46 2.254657 2 C pz
536 2.234199 20 H s 103 2.220516 4 C py
449 -2.135086 16 C s 365 2.046523 13 C pz
275 -1.937581 10 C s 452 -1.911983 16 C pz
Vector 92 Occ=0.000000D+00 E= 1.036971D-01
MO Center= 2.1D-01, -3.1D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.479832 2 C s 449 -4.007101 16 C s
362 -3.265711 13 C s 191 3.006218 7 C pz
101 -2.658261 4 C s 44 2.504800 2 C px
104 -2.414360 4 C pz 536 2.292321 20 H s
102 1.884770 4 C px 14 -1.607826 1 O s
Vector 93 Occ=0.000000D+00 E= 1.100910D-01
MO Center= 1.0D+00, 5.4D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 14.674308 13 C s 449 -12.121642 16 C s
101 8.660671 4 C s 43 -8.557498 2 C s
275 -7.082247 10 C s 188 -6.463472 7 C s
536 5.665028 20 H s 452 -2.761710 16 C pz
365 2.667602 13 C pz 276 -2.603881 10 C px
Vector 94 Occ=0.000000D+00 E= 1.153000D-01
MO Center= -4.8D-01, 1.7D-01, 8.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 7.337906 13 C s 101 4.860586 4 C s
449 -3.265977 16 C s 275 -3.087240 10 C s
278 2.990596 10 C pz 44 -2.576638 2 C px
102 2.514921 4 C px 188 -2.322606 7 C s
46 2.203845 2 C pz 450 2.200745 16 C px
Vector 95 Occ=0.000000D+00 E= 1.208995D-01
MO Center= -9.6D-01, -3.1D-01, 4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.315100 2 C s 101 -9.663582 4 C s
102 8.958200 4 C px 189 5.267200 7 C px
188 -4.418676 7 C s 190 4.051947 7 C py
44 3.875999 2 C px 362 -3.374159 13 C s
45 -2.914343 2 C py 46 2.499775 2 C pz
Vector 96 Occ=0.000000D+00 E= 1.281315D-01
MO Center= 1.9D-01, -2.5D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 7.229103 16 C s 362 -6.421740 13 C s
190 5.248743 7 C py 276 4.844151 10 C px
188 4.436073 7 C s 101 4.406314 4 C s
363 -3.911840 13 C px 102 3.160025 4 C px
536 -3.097849 20 H s 364 3.057689 13 C py
Vector 97 Occ=0.000000D+00 E= 1.304271D-01
MO Center= -4.7D-01, -2.5D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 9.805238 7 C py 43 8.647150 2 C s
362 -8.407355 13 C s 363 6.842686 13 C px
277 6.671929 10 C py 102 6.434127 4 C px
188 5.528137 7 C s 275 -5.111892 10 C s
101 4.979785 4 C s 449 -4.236002 16 C s
Vector 98 Occ=0.000000D+00 E= 1.342997D-01
MO Center= 1.9D+00, 7.4D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 20.884829 16 C s 362 -12.429877 13 C s
43 -7.235968 2 C s 275 7.146232 10 C s
101 -6.529531 4 C s 102 -4.965206 4 C px
190 -4.747556 7 C py 188 4.714993 7 C s
536 -4.571502 20 H s 189 -4.407041 7 C px
Vector 99 Occ=0.000000D+00 E= 1.352933D-01
MO Center= 8.2D-02, -2.3D-02, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 29.194082 13 C s 449 -16.118333 16 C s
101 14.129432 4 C s 275 -13.899332 10 C s
188 -12.807158 7 C s 102 8.135173 4 C px
43 7.051564 2 C s 364 -5.174854 13 C py
450 4.930670 16 C px 363 4.398363 13 C px
Vector 100 Occ=0.000000D+00 E= 1.410750D-01
MO Center= 4.4D-01, 5.4D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 18.234430 16 C s 363 -12.400702 13 C px
188 -10.909352 7 C s 43 9.876506 2 C s
275 -9.345354 10 C s 277 -7.129788 10 C py
362 -5.843366 13 C s 450 -5.798198 16 C px
101 -5.062500 4 C s 452 -4.363151 16 C pz
Vector 101 Occ=0.000000D+00 E= 1.475448D-01
MO Center= 1.2D-01, 1.2D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.222038 4 C s 275 -24.750285 10 C s
43 -14.958289 2 C s 362 13.110827 13 C s
276 -10.844219 10 C px 189 9.150150 7 C px
190 8.985804 7 C py 188 -7.625756 7 C s
449 5.591501 16 C s 277 -5.379565 10 C py
Vector 102 Occ=0.000000D+00 E= 1.547712D-01
MO Center= 1.1D-01, 2.2D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.370301 7 C s 101 23.955634 4 C s
43 -23.291102 2 C s 362 -21.216075 13 C s
277 14.421507 10 C py 276 8.894554 10 C px
102 -8.115038 4 C px 278 -7.118494 10 C pz
104 -5.600350 4 C pz 191 5.222754 7 C pz
Vector 103 Occ=0.000000D+00 E= 1.581738D-01
MO Center= 5.1D-01, 1.9D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 43.996843 13 C s 449 -28.454518 16 C s
188 -14.642712 7 C s 275 14.442676 10 C s
277 -12.290776 10 C py 450 8.116878 16 C px
101 -7.763625 4 C s 43 -6.647598 2 C s
102 -6.635637 4 C px 190 -6.174364 7 C py
Vector 104 Occ=0.000000D+00 E= 1.710539D-01
MO Center= -6.0D-01, -7.1D-02, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 26.663191 10 C s 101 -23.727881 4 C s
189 -10.519770 7 C px 362 -9.416002 13 C s
188 9.335795 7 C s 363 8.113542 13 C px
449 -6.602372 16 C s 278 -5.623717 10 C pz
190 -5.434738 7 C py 104 4.007291 4 C pz
Vector 105 Occ=0.000000D+00 E= 1.742936D-01
MO Center= 1.3D-01, 1.2D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 19.283164 13 C s 449 -18.817124 16 C s
43 -8.513695 2 C s 363 7.535086 13 C px
275 6.181863 10 C s 278 -5.398557 10 C pz
191 4.980105 7 C pz 101 3.762124 4 C s
364 -3.668077 13 C py 450 3.421178 16 C px
Vector 106 Occ=0.000000D+00 E= 1.788515D-01
MO Center= -3.4D-02, -4.3D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.994110 4 C s 275 -13.068071 10 C s
190 10.644984 7 C py 362 -9.757559 13 C s
189 8.505564 7 C px 188 5.939309 7 C s
449 5.289830 16 C s 191 -3.453605 7 C pz
363 -2.798599 13 C px 104 -2.770891 4 C pz
Vector 107 Occ=0.000000D+00 E= 1.833539D-01
MO Center= -7.6D-01, -4.7D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.581593 4 C s 43 -13.907564 2 C s
188 8.042498 7 C s 102 -4.803921 4 C px
275 -4.443101 10 C s 39 -4.262702 2 C s
103 3.784057 4 C py 104 -3.786230 4 C pz
191 3.142051 7 C pz 130 -2.418516 5 F s
Vector 108 Occ=0.000000D+00 E= 1.888181D-01
MO Center= -4.6D-01, -6.0D-01, 9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.425886 2 C s 275 -15.955969 10 C s
101 13.894809 4 C s 277 11.103359 10 C py
189 8.403653 7 C px 276 7.366882 10 C px
190 7.249168 7 C py 102 6.758190 4 C px
449 -6.558750 16 C s 44 4.501844 2 C px
Vector 109 Occ=0.000000D+00 E= 1.962631D-01
MO Center= 1.7D-01, -7.4D-02, 8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.107539 4 C s 43 -20.018302 2 C s
275 -14.075707 10 C s 188 12.849103 7 C s
190 7.461935 7 C py 362 -6.143394 13 C s
104 -5.023450 4 C pz 277 4.909010 10 C py
189 4.844715 7 C px 44 -3.946778 2 C px
Vector 110 Occ=0.000000D+00 E= 1.986814D-01
MO Center= -8.6D-01, -4.3D-01, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 27.269345 13 C s 449 -16.421217 16 C s
101 12.617353 4 C s 43 -8.389037 2 C s
188 -8.415894 7 C s 275 -6.031180 10 C s
102 -4.840767 4 C px 190 -4.453319 7 C py
364 -4.302553 13 C py 450 4.084174 16 C px
Vector 111 Occ=0.000000D+00 E= 2.020395D-01
MO Center= -2.5D-01, 2.2D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.389998 2 C s 101 -25.592345 4 C s
188 -14.145284 7 C s 44 6.624919 2 C px
275 5.741342 10 C s 277 -5.274396 10 C py
102 5.151797 4 C px 104 4.980830 4 C pz
190 -4.940764 7 C py 363 -3.736734 13 C px
Vector 112 Occ=0.000000D+00 E= 2.149350D-01
MO Center= -3.6D-01, 1.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 11.880891 16 C s 43 -8.323908 2 C s
189 -6.238128 7 C px 362 -5.139874 13 C s
102 -4.732862 4 C px 190 -4.564682 7 C py
445 3.616654 16 C s 450 -3.369467 16 C px
188 3.229518 7 C s 191 3.242647 7 C pz
Vector 113 Occ=0.000000D+00 E= 2.215828D-01
MO Center= -4.3D-01, 7.8D-03, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.576089 10 C s 449 6.412276 16 C s
43 -5.900742 2 C s 102 -5.468701 4 C px
190 -4.841979 7 C py 39 4.014071 2 C s
101 -3.896291 4 C s 189 -3.758749 7 C px
191 2.456281 7 C pz 184 -2.160320 7 C s
Vector 114 Occ=0.000000D+00 E= 2.262304D-01
MO Center= 4.7D-01, 1.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -30.498523 16 C s 362 29.500630 13 C s
101 14.713692 4 C s 43 -9.005750 2 C s
450 6.728484 16 C px 363 5.815033 13 C px
189 5.204555 7 C px 365 4.979299 13 C pz
188 -3.581119 7 C s 276 -3.590036 10 C px
Vector 115 Occ=0.000000D+00 E= 2.339525D-01
MO Center= -1.1D+00, 3.5D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -22.090362 10 C s 101 21.393756 4 C s
190 6.326873 7 C py 104 -6.266039 4 C pz
189 5.421521 7 C px 449 4.677243 16 C s
363 -3.952804 13 C px 188 -3.802511 7 C s
362 3.623423 13 C s 102 3.549727 4 C px
Vector 116 Occ=0.000000D+00 E= 2.409317D-01
MO Center= 1.6D-01, 6.4D-01, 8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 17.012531 13 C s 449 -13.731572 16 C s
43 12.711540 2 C s 188 -10.689004 7 C s
101 -8.048051 4 C s 102 4.812324 4 C px
450 3.718868 16 C px 44 2.859806 2 C px
275 2.670054 10 C s 276 2.670178 10 C px
Vector 117 Occ=0.000000D+00 E= 2.457839D-01
MO Center= -2.7D-01, -1.3D-02, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.017008 10 C s 362 -11.737673 13 C s
188 9.192566 7 C s 101 -8.255113 4 C s
449 5.845416 16 C s 189 -5.683198 7 C px
276 3.490127 10 C px 102 -2.735339 4 C px
304 -1.970653 11 F s 43 -1.903442 2 C s
Vector 118 Occ=0.000000D+00 E= 2.493476D-01
MO Center= 3.5D-01, 3.9D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 17.286716 13 C s 449 -8.736265 16 C s
101 6.425962 4 C s 43 -6.111105 2 C s
358 5.260590 13 C s 190 -4.749908 7 C py
102 -4.293126 4 C px 188 -3.930441 7 C s
103 3.371842 4 C py 277 -3.221502 10 C py
Vector 119 Occ=0.000000D+00 E= 2.519332D-01
MO Center= 2.0D-02, -2.2D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.335223 10 C s 101 -3.819383 4 C s
363 3.751163 13 C px 188 3.340704 7 C s
449 -3.280753 16 C s 189 -2.556802 7 C px
246 -2.558249 9 F s 97 2.526117 4 C s
362 2.313414 13 C s 271 2.235640 10 C s
Vector 120 Occ=0.000000D+00 E= 2.533469D-01
MO Center= -8.4D-01, -9.1D-02, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 18.039204 13 C s 188 -12.882777 7 C s
43 6.916189 2 C s 449 -6.575837 16 C s
445 -5.024283 16 C s 277 -3.792192 10 C py
189 3.702227 7 C px 275 -3.642753 10 C s
44 3.372277 2 C px 276 -3.222741 10 C px
Vector 121 Occ=0.000000D+00 E= 2.614348D-01
MO Center= -5.0D-01, -5.6D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 15.197727 16 C s 362 -7.269480 13 C s
101 -5.927606 4 C s 363 -5.060244 13 C px
450 -3.926207 16 C px 277 -3.687933 10 C py
189 -3.386837 7 C px 184 3.282092 7 C s
97 -2.954005 4 C s 535 -2.462806 20 H s
Vector 122 Occ=0.000000D+00 E= 2.659336D-01
MO Center= 3.0D-01, -6.6D-02, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 13.906479 13 C s 101 10.299097 4 C s
449 -9.571622 16 C s 275 -9.246711 10 C s
188 -6.243625 7 C s 445 4.802139 16 C s
102 3.295715 4 C px 43 2.963255 2 C s
189 2.969710 7 C px 104 -2.809719 4 C pz
Vector 123 Occ=0.000000D+00 E= 2.718729D-01
MO Center= -1.6D+00, -7.3D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 16.897431 13 C s 43 -12.170543 2 C s
101 8.594117 4 C s 188 -7.899684 7 C s
184 7.179697 7 C s 275 -6.176297 10 C s
97 -5.955966 4 C s 277 -4.529513 10 C py
276 -4.205139 10 C px 44 -4.169022 2 C px
Vector 124 Occ=0.000000D+00 E= 2.787451D-01
MO Center= -5.8D-02, -7.7D-02, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.988644 10 C s 362 -18.080461 13 C s
188 16.263951 7 C s 101 -13.206434 4 C s
43 -8.808512 2 C s 189 -5.514408 7 C px
102 -5.296476 4 C px 278 -5.038267 10 C pz
276 4.642342 10 C px 191 4.164749 7 C pz
Vector 125 Occ=0.000000D+00 E= 2.822149D-01
MO Center= -1.4D+00, -3.1D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 21.773881 13 C s 449 -14.682066 16 C s
43 -8.394666 2 C s 275 6.861567 10 C s
277 -5.194008 10 C py 188 -4.610592 7 C s
276 -4.542114 10 C px 450 3.692934 16 C px
358 3.570078 13 C s 365 3.557212 13 C pz
Vector 126 Occ=0.000000D+00 E= 2.886438D-01
MO Center= -7.0D-01, -3.2D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.299640 10 C s 101 -11.086535 4 C s
188 8.772354 7 C s 362 -8.555622 13 C s
97 -5.327319 4 C s 102 -4.831076 4 C px
72 -4.247503 3 O s 363 3.430448 13 C px
445 -2.892536 16 C s 190 -2.526994 7 C py
Vector 127 Occ=0.000000D+00 E= 2.898905D-01
MO Center= -1.5D+00, -1.9D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.452966 10 C s 101 -13.099491 4 C s
43 -8.131794 2 C s 362 -6.519006 13 C s
449 5.927349 16 C s 102 -5.892743 4 C px
190 -5.782230 7 C py 189 -5.245335 7 C px
72 4.835225 3 O s 14 4.333162 1 O s
Vector 128 Occ=0.000000D+00 E= 2.955083D-01
MO Center= -8.5D-01, 1.1D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.008172 4 C s 275 -15.549326 10 C s
43 -14.791151 2 C s 362 8.805192 13 C s
44 -5.014753 2 C px 271 5.022746 10 C s
104 -4.981502 4 C pz 103 4.551167 4 C py
277 4.020389 10 C py 190 3.480913 7 C py
Vector 129 Occ=0.000000D+00 E= 3.068448D-01
MO Center= 2.8D-02, 3.8D-02, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 20.180209 13 C s 43 -14.496864 2 C s
449 -11.938973 16 C s 101 10.121052 4 C s
276 -7.372998 10 C px 188 -5.397689 7 C s
189 4.166644 7 C px 275 -4.161489 10 C s
365 4.109425 13 C pz 277 -4.063305 10 C py
Vector 130 Occ=0.000000D+00 E= 3.076022D-01
MO Center= -9.6D-01, -2.3D-01, -8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.818114 10 C s 101 -9.617883 4 C s
362 8.180642 13 C s 449 -5.553735 16 C s
190 -4.769083 7 C py 102 -4.394526 4 C px
43 -4.120984 2 C s 189 -3.986412 7 C px
277 -3.554504 10 C py 97 -3.509852 4 C s
Vector 131 Occ=0.000000D+00 E= 3.154190D-01
MO Center= 3.1D-01, -1.0D-02, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.742956 4 C s 188 10.005960 7 C s
449 -9.845512 16 C s 43 -6.791690 2 C s
190 6.690824 7 C py 275 -4.597869 10 C s
72 3.295619 3 O s 277 3.023889 10 C py
130 -2.879816 5 F s 362 -2.800122 13 C s
Vector 132 Occ=0.000000D+00 E= 3.173725D-01
MO Center= -8.2D-02, -2.0D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.948532 7 C s 362 -18.166460 13 C s
275 8.676758 10 C s 276 7.837875 10 C px
43 -5.319944 2 C s 363 5.320437 13 C px
278 -5.074342 10 C pz 277 4.624534 10 C py
365 -3.903006 13 C pz 102 -3.510533 4 C px
Vector 133 Occ=0.000000D+00 E= 3.235645D-01
MO Center= 5.3D-02, -4.1D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.791623 2 C s 188 -9.474934 7 C s
362 7.939389 13 C s 72 -5.499926 3 O s
275 -5.160565 10 C s 102 5.017062 4 C px
190 4.451826 7 C py 277 -3.687630 10 C py
191 -3.476325 7 C pz 46 3.364821 2 C pz
Vector 134 Occ=0.000000D+00 E= 3.271822D-01
MO Center= 5.9D-01, 1.0D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.508824 7 C s 43 -8.040634 2 C s
362 -7.650958 13 C s 102 -4.863546 4 C px
103 4.145901 4 C py 278 -4.077947 10 C pz
101 3.507929 4 C s 277 3.444254 10 C py
275 3.367178 10 C s 191 2.550770 7 C pz
Vector 135 Occ=0.000000D+00 E= 3.318659D-01
MO Center= 1.8D-01, 2.8D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.911738 2 C s 362 -17.146845 13 C s
101 -10.534369 4 C s 276 5.667396 10 C px
271 -5.472019 10 C s 102 5.225038 4 C px
358 5.075453 13 C s 277 4.905324 10 C py
184 -4.386969 7 C s 188 4.194837 7 C s
Vector 136 Occ=0.000000D+00 E= 3.360480D-01
MO Center= 4.7D-01, -1.7D-02, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 5.679306 13 C s 97 -4.571701 4 C s
72 3.766446 3 O s 43 -3.628676 2 C s
358 3.517272 13 C s 333 -2.777473 12 F s
101 2.655561 4 C s 189 2.659095 7 C px
190 2.188179 7 C py 365 2.177204 13 C pz
Vector 137 Occ=0.000000D+00 E= 3.445259D-01
MO Center= 1.7D-01, 5.3D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 16.385178 13 C s 277 -7.779160 10 C py
188 -7.159437 7 C s 276 -6.949548 10 C px
449 -5.520446 16 C s 97 -3.141479 4 C s
363 3.089206 13 C px 72 -2.853711 3 O s
275 2.842252 10 C s 104 -2.656992 4 C pz
Vector 138 Occ=0.000000D+00 E= 3.455128D-01
MO Center= 4.1D-01, 3.8D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 18.249731 13 C s 188 -12.240605 7 C s
277 -7.584251 10 C py 276 -5.494260 10 C px
190 -5.265190 7 C py 449 -5.246845 16 C s
365 3.826019 13 C pz 101 -3.130385 4 C s
102 -3.128133 4 C px 278 2.649681 10 C pz
Vector 139 Occ=0.000000D+00 E= 3.517988D-01
MO Center= -6.7D-01, 9.3D-02, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 17.080272 13 C s 188 -8.868069 7 C s
449 -6.253575 16 C s 271 5.051832 10 C s
276 -4.436201 10 C px 43 -4.326258 2 C s
97 -4.032252 4 C s 275 -3.724307 10 C s
277 -3.725732 10 C py 101 3.167117 4 C s
Vector 140 Occ=0.000000D+00 E= 3.565982D-01
MO Center= 1.1D+00, 4.5D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 11.409347 13 C s 449 -7.715459 16 C s
363 6.779243 13 C px 101 4.999187 4 C s
43 -3.743598 2 C s 452 3.461132 16 C pz
445 3.236844 16 C s 536 -2.823898 20 H s
478 -2.628822 17 F s 420 -2.501965 15 F s
Vector 141 Occ=0.000000D+00 E= 3.626094D-01
MO Center= 1.4D+00, 3.2D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 17.944054 16 C s 362 -12.914704 13 C s
101 -9.032124 4 C s 275 8.785907 10 C s
189 -8.361680 7 C px 363 -7.821632 13 C px
277 -4.851147 10 C py 190 -4.574109 7 C py
445 4.302229 16 C s 188 4.059623 7 C s
Vector 142 Occ=0.000000D+00 E= 3.699393D-01
MO Center= 5.7D-01, 2.1D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.333009 2 C s 188 -13.702914 7 C s
449 10.166051 16 C s 362 9.575074 13 C s
101 -6.044714 4 C s 276 -4.730085 10 C px
275 -4.699050 10 C s 104 4.616433 4 C pz
278 4.420400 10 C pz 536 -4.135284 20 H s
Vector 143 Occ=0.000000D+00 E= 3.745571D-01
MO Center= -3.0D-01, -1.5D-02, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.090664 2 C s 102 9.956444 4 C px
101 -6.753121 4 C s 449 -5.655704 16 C s
276 5.265052 10 C px 39 5.229820 2 C s
190 4.658608 7 C py 46 4.512340 2 C pz
72 -4.461128 3 O s 97 -4.476506 4 C s
Vector 144 Occ=0.000000D+00 E= 3.771037D-01
MO Center= 4.0D-01, 3.3D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.486542 10 C s 101 -12.380697 4 C s
189 -8.108226 7 C px 190 -7.844276 7 C py
449 -6.160254 16 C s 191 4.340612 7 C pz
276 4.283083 10 C px 102 -4.155909 4 C px
72 -3.956903 3 O s 43 3.348809 2 C s
Vector 145 Occ=0.000000D+00 E= 3.794884D-01
MO Center= 3.8D-01, 2.1D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.958593 10 C s 189 -12.697105 7 C px
190 -12.348461 7 C py 188 9.896873 7 C s
101 -8.749485 4 C s 43 -8.462742 2 C s
277 8.241001 10 C py 449 -8.149906 16 C s
363 7.271416 13 C px 191 6.941822 7 C pz
Vector 146 Occ=0.000000D+00 E= 3.857766D-01
MO Center= 2.8D-01, -5.7D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 9.618911 16 C s 362 -6.565900 13 C s
275 -4.810233 10 C s 277 4.467403 10 C py
190 4.350788 7 C py 43 4.143014 2 C s
102 4.106181 4 C px 72 3.133621 3 O s
536 -2.677442 20 H s 103 -2.542059 4 C py
Vector 147 Occ=0.000000D+00 E= 3.891150D-01
MO Center= -7.4D-02, -6.9D-01, 8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.859375 4 C s 43 -12.508194 2 C s
362 8.187255 13 C s 275 -7.686249 10 C s
449 -7.529751 16 C s 190 4.662785 7 C py
278 4.487091 10 C pz 191 -4.361002 7 C pz
39 3.817748 2 C s 44 -3.466262 2 C px
Vector 148 Occ=0.000000D+00 E= 3.961173D-01
MO Center= 8.4D-01, 4.4D-02, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 26.498445 13 C s 449 -23.343463 16 C s
101 22.053351 4 C s 275 -15.888945 10 C s
189 12.096549 7 C px 364 -7.072498 13 C py
188 -7.024492 7 C s 190 6.694863 7 C py
450 5.029246 16 C px 277 4.944135 10 C py
Vector 149 Occ=0.000000D+00 E= 4.049178D-01
MO Center= 1.2D-01, -3.1D-01, 6.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.162810 2 C s 362 -11.145693 13 C s
102 7.436660 4 C px 14 -6.354228 1 O s
277 5.715956 10 C py 72 -5.329494 3 O s
188 5.043399 7 C s 363 4.539781 13 C px
190 4.379112 7 C py 46 4.272633 2 C pz
Vector 150 Occ=0.000000D+00 E= 4.129418D-01
MO Center= 5.3D-01, 1.1D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 15.503183 16 C s 363 -7.952293 13 C px
101 -5.412769 4 C s 278 5.313173 10 C pz
277 -5.221048 10 C py 43 5.022558 2 C s
271 -4.447688 10 C s 72 -4.188948 3 O s
39 3.509475 2 C s 103 -3.394882 4 C py
Vector 151 Occ=0.000000D+00 E= 4.180569D-01
MO Center= 6.0D-01, 1.5D-01, -7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.222784 2 C s 188 -12.653226 7 C s
362 11.370056 13 C s 275 -9.412427 10 C s
102 8.137786 4 C px 191 -4.842153 7 C pz
278 4.522711 10 C pz 449 -3.568172 16 C s
507 3.357002 18 F s 46 2.977854 2 C pz
Vector 152 Occ=0.000000D+00 E= 4.228485D-01
MO Center= 1.2D-01, 5.4D-01, 7.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.341922 10 C s 449 -14.226457 16 C s
101 -10.037614 4 C s 362 8.040279 13 C s
363 5.672716 13 C px 39 -4.650407 2 C s
14 3.951988 1 O s 450 3.293164 16 C px
246 -3.110822 9 F s 333 -2.942448 12 F s
Vector 153 Occ=0.000000D+00 E= 4.352274D-01
MO Center= -2.6D-01, -4.3D-02, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.655440 2 C s 275 -9.654808 10 C s
102 7.548498 4 C px 271 7.199854 10 C s
189 5.762311 7 C px 190 5.634858 7 C py
191 -5.150388 7 C pz 184 -3.718689 7 C s
276 3.532678 10 C px 14 -3.385136 1 O s
Vector 154 Occ=0.000000D+00 E= 4.365149D-01
MO Center= -2.2D-02, 9.1D-02, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.912920 2 C s 276 6.865744 10 C px
97 4.994951 4 C s 39 -4.546768 2 C s
277 3.941759 10 C py 449 -3.880946 16 C s
450 3.408835 16 C px 536 -3.388801 20 H s
189 3.267816 7 C px 188 3.072377 7 C s
Vector 155 Occ=0.000000D+00 E= 4.421429D-01
MO Center= -7.0D-01, -7.6D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 12.581809 13 C s 188 -7.942256 7 C s
277 -7.235861 10 C py 276 -5.996178 10 C px
275 -4.391778 10 C s 159 -4.347598 6 F s
43 -4.287922 2 C s 14 4.191836 1 O s
365 4.155689 13 C pz 101 3.943632 4 C s
Vector 156 Occ=0.000000D+00 E= 4.449349D-01
MO Center= 3.5D-01, -1.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 10.815572 16 C s 275 -7.176364 10 C s
43 7.079471 2 C s 188 -4.423467 7 C s
102 4.348353 4 C px 276 4.270725 10 C px
363 -4.226406 13 C px 420 -4.100379 15 F s
271 -3.980379 10 C s 536 -3.506284 20 H s
Vector 157 Occ=0.000000D+00 E= 4.487243D-01
MO Center= -3.3D-01, 3.4D-01, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 49.058350 13 C s 101 45.695113 4 C s
275 -39.623330 10 C s 449 -26.470829 16 C s
188 -19.458104 7 C s 189 13.874087 7 C px
104 -7.744448 4 C pz 364 -6.991900 13 C py
190 6.490860 7 C py 450 6.310118 16 C px
Vector 158 Occ=0.000000D+00 E= 4.545768D-01
MO Center= -4.0D-02, -1.4D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.117670 4 C s 43 21.580607 2 C s
275 12.838949 10 C s 104 5.387020 4 C pz
189 -4.961042 7 C px 44 4.812348 2 C px
39 4.656200 2 C s 190 -4.546724 7 C py
362 -4.560238 13 C s 276 4.432843 10 C px
Vector 159 Occ=0.000000D+00 E= 4.677985D-01
MO Center= -4.2D-02, 5.8D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 47.323227 13 C s 275 42.617205 10 C s
101 -35.875651 4 C s 449 -26.701272 16 C s
190 -17.959038 7 C py 188 -15.276344 7 C s
277 -15.279571 10 C py 189 -12.914319 7 C px
102 -9.517168 4 C px 43 -8.636381 2 C s
Vector 160 Occ=0.000000D+00 E= 4.720472D-01
MO Center= -3.6D-01, -5.9D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.901825 4 C s 449 -8.248982 16 C s
39 8.027245 2 C s 271 6.618613 10 C s
275 -6.319211 10 C s 189 5.930231 7 C px
362 5.710248 13 C s 97 -5.309898 4 C s
188 4.936442 7 C s 333 -4.363566 12 F s
Vector 161 Occ=0.000000D+00 E= 4.781180D-01
MO Center= -2.9D-01, 1.4D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.842022 4 C s 43 -25.169953 2 C s
362 20.276405 13 C s 449 -18.976162 16 C s
188 11.798764 7 C s 304 -6.931443 11 F s
363 6.797419 13 C px 275 -6.655313 10 C s
104 -6.493960 4 C pz 44 -5.396708 2 C px
Vector 162 Occ=0.000000D+00 E= 4.817803D-01
MO Center= -4.2D-02, 7.3D-02, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -38.677303 13 C s 188 36.361080 7 C s
101 33.007279 4 C s 43 -29.892751 2 C s
277 13.891040 10 C py 449 12.456066 16 C s
190 8.336101 7 C py 276 8.112592 10 C px
275 -7.992179 10 C s 44 -6.956861 2 C px
Vector 163 Occ=0.000000D+00 E= 5.043677D-01
MO Center= 8.3D-01, -9.8D-03, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.883343 7 C s 362 -16.636276 13 C s
101 13.279788 4 C s 190 8.494175 7 C py
277 6.475123 10 C py 445 6.453601 16 C s
43 -5.945790 2 C s 271 -5.848828 10 C s
449 5.132767 16 C s 363 4.987468 13 C px
Vector 164 Occ=0.000000D+00 E= 5.134810D-01
MO Center= 2.5D-01, 5.1D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.704523 4 C s 358 13.776247 13 C s
275 -12.811217 10 C s 43 -11.672726 2 C s
449 11.062133 16 C s 445 -8.288843 16 C s
39 -7.110815 2 C s 72 5.597181 3 O s
97 4.861218 4 C s 363 -4.736215 13 C px
Vector 165 Occ=0.000000D+00 E= 5.219457D-01
MO Center= 8.1D-01, 8.6D-03, 4.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.795875 4 C s 275 -11.678579 10 C s
188 10.673171 7 C s 43 -10.170349 2 C s
362 -8.506243 13 C s 190 6.636939 7 C py
277 6.133219 10 C py 189 4.304392 7 C px
358 4.095232 13 C s 271 -3.784671 10 C s
Vector 166 Occ=0.000000D+00 E= 5.285384D-01
MO Center= 1.1D+00, 2.4D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 18.027230 16 C s 362 -13.431258 13 C s
97 -7.389301 4 C s 358 -7.112412 13 C s
445 5.498011 16 C s 189 -4.672421 7 C px
535 -4.549309 20 H s 246 4.234422 9 F s
43 4.109936 2 C s 190 -4.070330 7 C py
Vector 167 Occ=0.000000D+00 E= 5.407999D-01
MO Center= -1.3D+00, -4.5D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.159522 4 C s 275 -28.519210 10 C s
184 -13.345930 7 C s 277 8.235774 10 C py
43 -7.952554 2 C s 39 -7.288073 2 C s
525 -7.119784 19 H s 271 7.080627 10 C s
358 -6.739753 13 C s 189 6.516715 7 C px
Vector 168 Occ=0.000000D+00 E= 5.513625D-01
MO Center= -8.7D-01, 1.4D-01, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 21.301225 13 C s 188 -11.772334 7 C s
449 -11.310641 16 C s 184 10.540624 7 C s
43 8.166276 2 C s 275 -6.584635 10 C s
72 -5.316691 3 O s 445 -5.143732 16 C s
358 -4.877701 13 C s 101 3.802187 4 C s
Vector 169 Occ=0.000000D+00 E= 5.643736D-01
MO Center= 1.3D+00, 5.9D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 22.539444 16 C s 362 -17.890961 13 C s
271 10.797640 10 C s 445 7.902391 16 C s
97 7.187263 4 C s 101 -6.064525 4 C s
189 -5.339849 7 C px 535 -5.347066 20 H s
39 -5.229394 2 C s 478 -5.162170 17 F s
Vector 170 Occ=0.000000D+00 E= 5.673690D-01
MO Center= 3.8D-01, 1.1D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.722999 4 C s 275 -20.571759 10 C s
184 16.289395 7 C s 362 11.039327 13 C s
72 -6.867344 3 O s 271 -6.884578 10 C s
39 6.704575 2 C s 188 -5.979788 7 C s
189 4.896093 7 C px 273 3.850831 10 C py
Vector 171 Occ=0.000000D+00 E= 5.859090D-01
MO Center= -7.5D-01, -1.9D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.686123 10 C s 39 8.161980 2 C s
72 -7.058324 3 O s 101 -6.545164 4 C s
275 5.621271 10 C s 358 5.385287 13 C s
97 5.025525 4 C s 445 4.941687 16 C s
184 -4.895786 7 C s 190 -4.186947 7 C py
Vector 172 Occ=0.000000D+00 E= 5.947788D-01
MO Center= -3.6D-01, -1.7D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 17.444444 13 C s 449 -14.920887 16 C s
271 14.399884 10 C s 275 6.938900 10 C s
445 -5.083161 16 C s 333 -4.657690 12 F s
304 -4.409799 11 F s 188 -4.092786 7 C s
277 -4.055718 10 C py 363 4.056399 13 C px
Vector 173 Occ=0.000000D+00 E= 6.087349D-01
MO Center= -1.1D+00, -6.7D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.800086 2 C s 362 -9.272321 13 C s
43 8.120160 2 C s 271 -7.353690 10 C s
72 -4.857420 3 O s 186 4.614585 7 C py
130 4.261361 5 F s 14 -4.180406 1 O s
101 -3.991193 4 C s 98 3.899063 4 C px
Vector 174 Occ=0.000000D+00 E= 6.155683D-01
MO Center= -7.5D-01, -3.8D-01, 5.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 22.564357 13 C s 188 -14.646509 7 C s
39 11.395965 2 C s 184 -11.207556 7 C s
275 -11.100773 10 C s 445 -8.685442 16 C s
101 7.249469 4 C s 449 -5.155393 16 C s
276 -4.640704 10 C px 358 4.551084 13 C s
Vector 175 Occ=0.000000D+00 E= 6.228611D-01
MO Center= 3.5D-02, 1.6D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.967105 4 C s 275 -8.190570 10 C s
97 8.034336 4 C s 184 -7.695822 7 C s
445 -6.657146 16 C s 449 -6.318534 16 C s
72 -4.940271 3 O s 446 -4.467146 16 C px
14 -3.938407 1 O s 507 3.807783 18 F s
Vector 176 Occ=0.000000D+00 E= 6.317188D-01
MO Center= 7.0D-01, 3.3D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -20.241963 16 C s 362 20.116632 13 C s
101 13.744422 4 C s 445 -13.723531 16 C s
97 12.213264 4 C s 275 -7.876439 10 C s
43 -6.301147 2 C s 535 5.489547 20 H s
130 -5.379658 5 F s 363 3.968466 13 C px
Vector 177 Occ=0.000000D+00 E= 6.489595D-01
MO Center= -3.2D-01, -2.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.735063 7 C s 358 -10.895588 13 C s
39 -8.839294 2 C s 43 -8.088474 2 C s
271 6.206237 10 C s 97 -6.009589 4 C s
217 -5.404521 8 F s 14 4.949118 1 O s
180 -4.598965 7 C s 478 3.960987 17 F s
Vector 178 Occ=0.000000D+00 E= 6.557187D-01
MO Center= -7.6D-01, -5.0D-01, 1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 21.799332 13 C s 101 -18.407371 4 C s
275 9.573914 10 C s 271 -8.080663 10 C s
190 -7.679824 7 C py 43 6.333655 2 C s
445 -5.957067 16 C s 188 -5.288572 7 C s
354 -5.278084 13 C s 97 -4.965630 4 C s
Vector 179 Occ=0.000000D+00 E= 6.629398D-01
MO Center= 3.4D-02, -1.3D-02, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.854576 7 C s 358 13.454705 13 C s
43 -10.257839 2 C s 188 6.556970 7 C s
101 6.008045 4 C s 217 -5.579368 8 F s
180 -5.438402 7 C s 420 -5.382781 15 F s
246 -5.102151 9 F s 189 -4.328548 7 C px
Vector 180 Occ=0.000000D+00 E= 6.643357D-01
MO Center= -1.1D-01, 3.2D-01, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 18.692593 13 C s 271 -11.604894 10 C s
445 9.896423 16 C s 101 -8.556584 4 C s
188 -8.127476 7 C s 97 -7.662673 4 C s
391 -5.845133 14 F s 39 -5.042585 2 C s
354 -5.026495 13 C s 449 5.043319 16 C s
Vector 181 Occ=0.000000D+00 E= 6.724572D-01
MO Center= -8.2D-01, -5.0D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.652431 4 C s 362 -14.390589 13 C s
184 -13.150122 7 C s 188 10.233757 7 C s
358 9.504674 13 C s 159 -7.204011 6 F s
449 7.042248 16 C s 93 -6.799546 4 C s
130 -6.472200 5 F s 445 -6.372247 16 C s
Vector 182 Occ=0.000000D+00 E= 6.847637D-01
MO Center= 3.3D-01, 8.1D-01, -3.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -17.616881 13 C s 97 17.041175 4 C s
449 12.701994 16 C s 43 8.835731 2 C s
271 -8.226272 10 C s 445 6.896753 16 C s
304 6.401192 11 F s 184 -5.660337 7 C s
358 -5.420086 13 C s 275 -5.169637 10 C s
Vector 183 Occ=0.000000D+00 E= 6.894854D-01
MO Center= 5.8D-02, 5.1D-01, 3.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 20.001954 10 C s 358 -19.018697 13 C s
101 12.247836 4 C s 362 10.434004 13 C s
275 -7.727035 10 C s 449 -7.718527 16 C s
445 7.597716 16 C s 97 -6.393075 4 C s
333 -5.351100 12 F s 267 -4.486560 10 C s
Vector 184 Occ=0.000000D+00 E= 7.077804D-01
MO Center= 2.9D-01, 1.5D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.404389 7 C s 271 -15.117225 10 C s
445 -14.890430 16 C s 362 -13.619157 13 C s
97 -11.061405 4 C s 449 9.962249 16 C s
304 8.794870 11 F s 275 -7.206950 10 C s
43 6.830576 2 C s 363 -4.896629 13 C px
Vector 185 Occ=0.000000D+00 E= 7.173773D-01
MO Center= -9.6D-01, -2.5D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.798686 4 C s 101 17.132796 4 C s
275 -15.032147 10 C s 184 -12.524232 7 C s
271 11.609853 10 C s 189 6.365950 7 C px
358 -6.396570 13 C s 277 6.267085 10 C py
190 5.535444 7 C py 246 4.908964 9 F s
Vector 186 Occ=0.000000D+00 E= 7.211687D-01
MO Center= -3.0D-01, -5.5D-01, 3.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 13.348671 16 C s 39 10.499690 2 C s
188 9.561706 7 C s 362 -7.872248 13 C s
184 -7.172211 7 C s 101 7.122460 4 C s
271 6.533536 10 C s 98 5.293988 4 C px
43 -4.773737 2 C s 189 -4.785230 7 C px
Vector 187 Occ=0.000000D+00 E= 7.302091D-01
MO Center= -4.0D-02, -2.3D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.305291 4 C s 445 11.406390 16 C s
184 10.207336 7 C s 39 -8.806160 2 C s
358 -8.815277 13 C s 43 -8.759866 2 C s
101 7.136133 4 C s 188 5.757308 7 C s
478 -5.355253 17 F s 159 -4.753007 6 F s
Vector 188 Occ=0.000000D+00 E= 7.363509D-01
MO Center= 1.9D-01, 1.2D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.541856 10 C s 97 -13.490147 4 C s
43 -13.277076 2 C s 445 -7.688803 16 C s
358 7.389183 13 C s 362 5.703770 13 C s
304 -5.476789 11 F s 184 -5.102274 7 C s
267 -4.857600 10 C s 102 -4.788174 4 C px
Vector 189 Occ=0.000000D+00 E= 7.655768D-01
MO Center= 1.2D-01, 1.2D-01, -8.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -10.715950 13 C s 184 10.109877 7 C s
391 6.447503 14 F s 445 5.922732 16 C s
39 5.758088 2 C s 43 -5.466354 2 C s
271 4.266661 10 C s 185 3.980215 7 C px
101 3.937212 4 C s 98 3.818823 4 C px
Vector 190 Occ=0.000000D+00 E= 7.755879D-01
MO Center= 1.5D+00, 5.2D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 24.936398 10 C s 184 -9.765502 7 C s
43 -5.979760 2 C s 267 -5.601636 10 C s
97 -5.306724 4 C s 275 5.055914 10 C s
362 4.930277 13 C s 101 -4.856919 4 C s
190 -4.605473 7 C py 445 -4.611124 16 C s
Vector 191 Occ=0.000000D+00 E= 7.923764D-01
MO Center= -3.7D-01, 1.2D-03, 4.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 17.422266 13 C s 445 -14.563023 16 C s
97 -12.933522 4 C s 362 10.269429 13 C s
449 -8.825038 16 C s 271 7.996730 10 C s
333 -6.519486 12 F s 217 6.044463 8 F s
185 -5.584813 7 C px 184 -5.487047 7 C s
Vector 192 Occ=0.000000D+00 E= 8.192127D-01
MO Center= -8.6D-01, 1.3D-01, 3.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 16.031066 13 C s 445 -13.037031 16 C s
271 -10.537550 10 C s 184 -6.405725 7 C s
304 5.464938 11 F s 39 -3.992303 2 C s
97 -3.981542 4 C s 100 -3.900456 4 C pz
217 3.573727 8 F s 354 -3.443568 13 C s
Vector 193 Occ=0.000000D+00 E= 8.286574D-01
MO Center= -6.9D-01, -3.0D-01, 3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.677502 7 C s 271 -18.618124 10 C s
445 12.275178 16 C s 97 -10.288803 4 C s
159 6.149317 6 F s 275 6.097068 10 C s
186 4.955247 7 C py 101 -4.705057 4 C s
358 4.656286 13 C s 273 4.535468 10 C py
Vector 194 Occ=0.000000D+00 E= 8.442887D-01
MO Center= -1.4D+00, -2.8D-01, 4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 14.238587 16 C s 101 -11.370451 4 C s
275 11.052130 10 C s 358 -8.586530 13 C s
42 7.891789 2 C pz 449 7.264570 16 C s
130 6.748900 5 F s 362 -6.671351 13 C s
72 -6.092919 3 O s 97 -6.020606 4 C s
Vector 195 Occ=0.000000D+00 E= 8.855751D-01
MO Center= -1.5D+00, -3.9D-01, 5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.439898 7 C s 445 8.321228 16 C s
271 -7.470009 10 C s 362 -7.490357 13 C s
449 7.230585 16 C s 39 -5.808076 2 C s
98 -4.684697 4 C px 101 4.330939 4 C s
187 3.806975 7 C pz 275 -3.642945 10 C s
Vector 196 Occ=0.000000D+00 E= 9.060665D-01
MO Center= 5.5D-01, 4.1D-01, 4.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.103452 10 C s 358 -5.348640 13 C s
101 5.232589 4 C s 449 4.942343 16 C s
361 -4.781211 13 C pz 43 -4.690275 2 C s
275 -4.244591 10 C s 362 -4.244582 13 C s
420 4.204613 15 F s 360 -3.220005 13 C py
Vector 197 Occ=0.000000D+00 E= 9.539894D-01
MO Center= -4.5D-01, -5.7D-02, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.536879 10 C s 97 -6.389700 4 C s
275 6.270738 10 C s 43 -4.379272 2 C s
445 -4.318493 16 C s 449 -4.098013 16 C s
272 4.025996 10 C px 10 3.696002 1 O s
274 3.535639 10 C pz 333 -3.499858 12 F s
Vector 198 Occ=0.000000D+00 E= 9.737621D-01
MO Center= -1.7D-01, 7.1D-02, 5.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.066806 7 C s 449 -8.609284 16 C s
271 -5.336916 10 C s 274 4.929728 10 C pz
246 -4.761210 9 F s 72 -4.682882 3 O s
361 -4.670084 13 C pz 445 -4.474580 16 C s
304 4.303400 11 F s 187 -4.109726 7 C pz
Vector 199 Occ=0.000000D+00 E= 9.826913D-01
MO Center= -1.4D+00, -2.4D-01, -8.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.423837 4 C s 43 -9.491809 2 C s
358 7.628321 13 C s 184 6.778672 7 C s
188 6.292595 7 C s 97 -5.380204 4 C s
68 -4.436896 3 O s 99 -4.431620 4 C py
274 4.444447 10 C pz 271 -4.132309 10 C s
Vector 200 Occ=0.000000D+00 E= 9.887527D-01
MO Center= -1.0D+00, -3.7D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.269461 4 C s 271 -5.763428 10 C s
358 -5.657458 13 C s 275 -4.813454 10 C s
43 4.616950 2 C s 272 4.067665 10 C px
304 3.787053 11 F s 99 3.529318 4 C py
188 -3.069289 7 C s 187 -2.884145 7 C pz
Vector 201 Occ=0.000000D+00 E= 9.941503D-01
MO Center= -4.6D-01, -1.3D-02, -9.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.860521 7 C s 97 -8.357166 4 C s
101 -6.702405 4 C s 275 6.009705 10 C s
362 -5.558655 13 C s 14 4.152448 1 O s
42 3.697926 2 C pz 39 3.169391 2 C s
180 -3.161243 7 C s 246 -2.821849 9 F s
Vector 202 Occ=0.000000D+00 E= 1.011499D+00
MO Center= -1.8D-01, -2.2D-02, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.630113 4 C s 188 8.427585 7 C s
362 -8.013883 13 C s 43 -7.580630 2 C s
72 6.392464 3 O s 39 -5.441991 2 C s
190 4.468198 7 C py 275 -3.925469 10 C s
271 -3.686696 10 C s 186 3.563023 7 C py
Vector 203 Occ=0.000000D+00 E= 1.029248D+00
MO Center= -8.1D-01, -1.9D-01, 1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.439229 10 C s 184 -7.133478 7 C s
39 6.764575 2 C s 97 -6.230286 4 C s
362 6.036007 13 C s 445 -5.654105 16 C s
43 5.199619 2 C s 187 5.021089 7 C pz
449 -4.890561 16 C s 188 -4.526933 7 C s
Vector 204 Occ=0.000000D+00 E= 1.039445D+00
MO Center= -8.2D-01, 3.5D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.823497 10 C s 101 -4.513814 4 C s
360 -4.375773 13 C py 358 4.217790 13 C s
188 3.691116 7 C s 97 -3.338158 4 C s
272 -3.269553 10 C px 445 -2.911357 16 C s
449 -2.916847 16 C s 362 -2.563701 13 C s
Vector 205 Occ=0.000000D+00 E= 1.048137D+00
MO Center= -1.5D+00, -5.2D-01, -5.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.539181 4 C s 275 -11.256409 10 C s
362 10.698034 13 C s 449 -6.481205 16 C s
189 6.119010 7 C px 184 -5.550882 7 C s
43 -4.975719 2 C s 271 4.730501 10 C s
276 -4.051900 10 C px 190 3.938206 7 C py
Vector 206 Occ=0.000000D+00 E= 1.070179D+00
MO Center= -2.8D-01, 2.0D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 5.496898 13 C s 449 -4.073637 16 C s
72 3.933165 3 O s 273 3.578613 10 C py
14 -3.436344 1 O s 43 -3.332352 2 C s
97 3.254805 4 C s 187 2.859248 7 C pz
246 2.684778 9 F s 361 -2.675054 13 C pz
Vector 207 Occ=0.000000D+00 E= 1.080994D+00
MO Center= -1.2D+00, -2.4D-01, 3.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.255088 2 C s 362 -11.692343 13 C s
271 10.194778 10 C s 184 -8.829243 7 C s
101 -7.813079 4 C s 449 7.643673 16 C s
273 -6.316552 10 C py 72 -6.131778 3 O s
68 4.402510 3 O s 276 3.861886 10 C px
Vector 208 Occ=0.000000D+00 E= 1.088419D+00
MO Center= -2.1D+00, -1.0D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.703190 2 C s 101 -10.618378 4 C s
39 10.093270 2 C s 362 -7.412125 13 C s
14 -7.237888 1 O s 97 -7.000420 4 C s
44 4.392771 2 C px 10 3.975754 1 O s
449 3.857262 16 C s 275 3.273156 10 C s
Vector 209 Occ=0.000000D+00 E= 1.093751D+00
MO Center= -2.3D+00, -2.9D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.663786 2 C s 275 -9.019026 10 C s
72 -6.485197 3 O s 101 5.422244 4 C s
102 5.436480 4 C px 68 4.970404 3 O s
39 4.174479 2 C s 190 4.031325 7 C py
46 3.764955 2 C pz 358 -3.577114 13 C s
Vector 210 Occ=0.000000D+00 E= 1.105426D+00
MO Center= -8.8D-01, -3.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.553146 10 C s 97 8.531266 4 C s
39 -7.539955 2 C s 43 -6.624839 2 C s
184 -5.901953 7 C s 187 -3.834699 7 C pz
358 -3.822621 13 C s 102 -3.081376 4 C px
101 2.935849 4 C s 190 -2.475435 7 C py
Vector 211 Occ=0.000000D+00 E= 1.117972D+00
MO Center= -1.7D+00, -5.7D-01, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.162931 10 C s 43 -5.567667 2 C s
358 -5.272928 13 C s 97 -4.895783 4 C s
445 4.762311 16 C s 362 4.732715 13 C s
68 -4.445426 3 O s 184 -3.595843 7 C s
42 3.550704 2 C pz 130 3.169800 5 F s
Vector 212 Occ=0.000000D+00 E= 1.129915D+00
MO Center= -1.5D-01, -6.9D-02, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.623745 4 C s 43 -8.399625 2 C s
271 -6.989401 10 C s 188 5.468498 7 C s
39 -5.240171 2 C s 362 -4.694895 13 C s
68 -4.667534 3 O s 72 4.192055 3 O s
184 -3.826096 7 C s 185 3.544701 7 C px
Vector 213 Occ=0.000000D+00 E= 1.143311D+00
MO Center= 9.9D-02, 6.8D-02, 1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.651245 10 C s 184 -12.047154 7 C s
97 7.417584 4 C s 358 -6.737068 13 C s
362 5.924595 13 C s 186 -5.664109 7 C py
99 5.123140 4 C py 39 -4.417565 2 C s
185 4.377078 7 C px 72 4.262962 3 O s
Vector 214 Occ=0.000000D+00 E= 1.155755D+00
MO Center= -2.3D-01, 1.2D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 11.486433 13 C s 449 -10.146144 16 C s
39 9.969933 2 C s 271 7.846625 10 C s
97 -7.695690 4 C s 445 -6.539265 16 C s
275 6.230329 10 C s 184 -4.943274 7 C s
68 -4.591443 3 O s 361 4.028464 13 C pz
Vector 215 Occ=0.000000D+00 E= 1.160962D+00
MO Center= -2.4D+00, -6.7D-01, -5.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.669421 2 C s 10 -6.810086 1 O s
271 4.149116 10 C s 14 -3.414996 1 O s
40 -3.429240 2 C px 42 -3.431888 2 C pz
71 3.223454 3 O pz 68 -2.730504 3 O s
43 -2.608790 2 C s 358 -2.434453 13 C s
Vector 216 Occ=0.000000D+00 E= 1.182568D+00
MO Center= 2.4D-02, 5.0D-02, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.423908 7 C s 271 -6.286997 10 C s
445 -3.881979 16 C s 39 -3.728483 2 C s
187 -3.290374 7 C pz 358 3.130546 13 C s
272 2.890242 10 C px 446 2.849364 16 C px
186 2.819031 7 C py 246 -2.832769 9 F s
Vector 217 Occ=0.000000D+00 E= 1.190142D+00
MO Center= -8.2D-01, -6.1D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 12.092168 13 C s 97 10.058866 4 C s
188 -8.949354 7 C s 43 7.121937 2 C s
275 -6.065237 10 C s 271 -5.954410 10 C s
445 -5.819820 16 C s 358 5.639899 13 C s
68 4.477869 3 O s 39 -4.348448 2 C s
Vector 218 Occ=0.000000D+00 E= 1.216542D+00
MO Center= -5.5D-01, -2.1D-01, 5.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.882113 7 C s 101 -9.250693 4 C s
271 -8.341327 10 C s 10 7.303803 1 O s
445 6.914126 16 C s 43 5.980653 2 C s
42 5.869951 2 C pz 97 -5.803337 4 C s
188 -4.877862 7 C s 275 4.246618 10 C s
Vector 219 Occ=0.000000D+00 E= 1.225890D+00
MO Center= -3.2D-01, -1.4D-01, -4.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 5.418985 13 C s 362 4.870337 13 C s
184 -3.817822 7 C s 188 -3.134927 7 C s
40 2.588473 2 C px 449 -2.425037 16 C s
100 2.412190 4 C pz 272 -2.420013 10 C px
101 -2.350488 4 C s 304 -2.254194 11 F s
Vector 220 Occ=0.000000D+00 E= 1.238773D+00
MO Center= 1.1D+00, 4.7D-01, -7.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -5.277975 13 C s 188 4.892541 7 C s
97 3.565252 4 C s 447 3.567566 16 C py
478 3.537910 17 F s 449 -3.380983 16 C s
276 3.310502 10 C px 39 -3.048496 2 C s
360 3.058356 13 C py 43 2.921631 2 C s
Vector 221 Occ=0.000000D+00 E= 1.241950D+00
MO Center= 6.6D-02, -7.7D-02, 2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.621239 10 C s 184 6.276756 7 C s
98 -4.306551 4 C px 43 3.865893 2 C s
39 -3.514075 2 C s 275 -3.470267 10 C s
10 3.256084 1 O s 362 -3.266508 13 C s
101 2.867913 4 C s 277 2.794011 10 C py
Vector 222 Occ=0.000000D+00 E= 1.269137D+00
MO Center= 1.1D+00, 3.3D-01, -1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.365729 7 C s 271 -8.746956 10 C s
358 6.172319 13 C s 449 5.827380 16 C s
97 -5.466837 4 C s 445 -4.901254 16 C s
180 -2.769533 7 C s 39 2.715783 2 C s
441 2.470374 16 C s 203 -2.425410 7 C dzz
Vector 223 Occ=0.000000D+00 E= 1.275891D+00
MO Center= -7.5D-02, 1.3D-01, -3.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.146398 4 C s 275 -6.137912 10 C s
358 4.396209 13 C s 98 -4.308005 4 C px
10 -3.846986 1 O s 184 3.685009 7 C s
42 -3.641734 2 C pz 391 -3.299498 14 F s
271 -2.699691 10 C s 130 2.504402 5 F s
Vector 224 Occ=0.000000D+00 E= 1.281681D+00
MO Center= 7.0D-01, 3.0D-01, -1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.011440 13 C s 39 5.092925 2 C s
184 -4.398513 7 C s 362 -3.257940 13 C s
449 2.739122 16 C s 474 -2.686393 17 F s
360 -2.456818 13 C py 98 2.346787 4 C px
375 -2.311513 13 C dyy 445 -1.976322 16 C s
Vector 225 Occ=0.000000D+00 E= 1.287106D+00
MO Center= 8.9D-01, 4.8D-01, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.966369 10 C s 358 -8.693842 13 C s
275 7.724310 10 C s 101 -7.311352 4 C s
39 5.247437 2 C s 445 4.898344 16 C s
361 -4.216475 13 C pz 97 -3.975821 4 C s
449 3.724577 16 C s 189 -3.656389 7 C px
Vector 226 Occ=0.000000D+00 E= 1.296931D+00
MO Center= 7.9D-01, -4.5D-02, -1.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 8.724658 13 C s 362 -6.567869 13 C s
97 -3.878925 4 C s 271 -3.702039 10 C s
43 3.184173 2 C s 187 3.135303 7 C pz
360 -3.022229 13 C py 273 -2.708993 10 C py
217 -2.622010 8 F s 275 -2.502941 10 C s
Vector 227 Occ=0.000000D+00 E= 1.306430D+00
MO Center= 1.2D-01, -3.3D-01, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.745829 4 C s 275 -7.615953 10 C s
362 -6.026275 13 C s 39 -4.728380 2 C s
190 4.294984 7 C py 97 4.173956 4 C s
277 3.721433 10 C py 188 3.368653 7 C s
98 -3.093839 4 C px 189 3.069064 7 C px
Vector 228 Occ=0.000000D+00 E= 1.319176D+00
MO Center= 7.7D-01, 6.8D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.639277 7 C s 43 5.204696 2 C s
101 -5.021361 4 C s 503 -4.293983 18 F s
358 2.949204 13 C s 445 -2.749434 16 C s
387 2.593337 14 F s 188 -2.523889 7 C s
275 2.291242 10 C s 507 2.144154 18 F s
Vector 229 Occ=0.000000D+00 E= 1.326049D+00
MO Center= 1.2D+00, 1.2D-01, -4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.410228 13 C s 184 -5.474897 7 C s
478 4.398669 17 F s 445 -3.781754 16 C s
275 3.388245 10 C s 449 -3.266720 16 C s
474 -3.147207 17 F s 272 -3.127389 10 C px
39 -2.992295 2 C s 101 -2.943587 4 C s
Vector 230 Occ=0.000000D+00 E= 1.334747D+00
MO Center= -1.1D-01, -8.4D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.206490 4 C s 43 6.790626 2 C s
39 -5.907655 2 C s 99 4.906657 4 C py
184 4.565580 7 C s 159 4.146482 6 F s
101 -3.758034 4 C s 273 3.754222 10 C py
271 -3.365803 10 C s 68 3.244287 3 O s
Vector 231 Occ=0.000000D+00 E= 1.343296D+00
MO Center= 9.0D-02, 2.3D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 5.549664 13 C s 275 -4.984553 10 C s
101 4.223730 4 C s 98 3.913432 4 C px
188 -3.375989 7 C s 333 3.125952 12 F s
274 -3.096025 10 C pz 39 -3.031211 2 C s
271 2.982869 10 C s 359 2.892415 13 C px
Vector 232 Occ=0.000000D+00 E= 1.353696D+00
MO Center= -1.7D-01, -2.2D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.452454 4 C s 275 -10.372017 10 C s
39 -8.483130 2 C s 358 -6.332516 13 C s
184 -6.238111 7 C s 362 -5.119846 13 C s
271 4.860573 10 C s 277 4.501105 10 C py
97 4.111145 4 C s 449 3.568080 16 C s
Vector 233 Occ=0.000000D+00 E= 1.354740D+00
MO Center= 1.6D-01, 5.1D-02, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.945398 4 C s 275 -4.755320 10 C s
358 4.017856 13 C s 445 -2.859923 16 C s
189 2.618536 7 C px 277 2.373460 10 C py
359 -1.737200 13 C px 449 -1.557405 16 C s
447 1.513602 16 C py 190 1.499030 7 C py
Vector 234 Occ=0.000000D+00 E= 1.358580D+00
MO Center= 7.2D-01, 9.5D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 13.596559 13 C s 188 -6.795696 7 C s
449 -5.477786 16 C s 97 4.071181 4 C s
304 -3.816797 11 F s 358 -3.461225 13 C s
276 -3.080867 10 C px 445 3.091307 16 C s
272 -2.716080 10 C px 39 -2.608917 2 C s
Vector 235 Occ=0.000000D+00 E= 1.360595D+00
MO Center= 3.2D-02, 2.3D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -6.851041 13 C s 271 6.370728 10 C s
188 5.263867 7 C s 184 -4.112785 7 C s
449 4.105657 16 C s 43 -3.872719 2 C s
358 -3.724137 13 C s 10 -3.601779 1 O s
68 3.557002 3 O s 102 -3.055681 4 C px
Vector 236 Occ=0.000000D+00 E= 1.368123D+00
MO Center= 2.1D-01, -7.4D-02, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.766179 10 C s 358 -7.592353 13 C s
362 6.279438 13 C s 184 -3.884146 7 C s
188 -3.544904 7 C s 449 -2.866769 16 C s
186 -2.818798 7 C py 272 2.737214 10 C px
445 2.529629 16 C s 126 -2.501444 5 F s
Vector 237 Occ=0.000000D+00 E= 1.372897D+00
MO Center= 9.0D-01, -2.8D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 13.546759 13 C s 188 -8.633646 7 C s
275 -6.791720 10 C s 101 5.606104 4 C s
271 5.233964 10 C s 358 -3.618539 13 C s
184 3.588475 7 C s 43 -3.063122 2 C s
449 -3.057518 16 C s 39 2.419030 2 C s
Vector 238 Occ=0.000000D+00 E= 1.378216D+00
MO Center= 6.6D-01, 2.2D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.202969 4 C s 275 -9.426951 10 C s
362 6.782007 13 C s 39 6.078097 2 C s
449 -5.093679 16 C s 43 -3.662692 2 C s
445 3.593255 16 C s 189 2.997842 7 C px
184 2.964400 7 C s 271 2.714754 10 C s
Vector 239 Occ=0.000000D+00 E= 1.383122D+00
MO Center= 1.0D+00, 2.9D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 8.981781 13 C s 184 -6.174889 7 C s
358 -5.769782 13 C s 449 -4.888309 16 C s
271 4.554063 10 C s 188 -4.131740 7 C s
155 3.828729 6 F s 277 -3.204798 10 C py
273 3.076551 10 C py 276 -2.851995 10 C px
Vector 240 Occ=0.000000D+00 E= 1.383805D+00
MO Center= 3.0D-01, 1.2D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.181465 10 C s 101 7.566753 4 C s
39 -5.915863 2 C s 271 5.493373 10 C s
362 5.441530 13 C s 188 -3.048148 7 C s
445 -2.630860 16 C s 416 2.582263 15 F s
272 2.416205 10 C px 103 2.064607 4 C py
Vector 241 Occ=0.000000D+00 E= 1.393182D+00
MO Center= 3.0D-01, -6.0D-01, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.107251 10 C s 101 7.789011 4 C s
362 7.294363 13 C s 97 -6.709517 4 C s
358 5.355934 13 C s 217 5.199732 8 F s
188 -4.507176 7 C s 185 -3.566442 7 C px
184 3.468154 7 C s 274 3.444792 10 C pz
Vector 242 Occ=0.000000D+00 E= 1.398531D+00
MO Center= 2.2D-01, 8.2D-02, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.718572 13 C s 362 6.953067 13 C s
449 -5.097530 16 C s 184 -4.665712 7 C s
39 4.497021 2 C s 101 3.852159 4 C s
445 -3.568406 16 C s 97 2.924030 4 C s
186 -2.874711 7 C py 272 -2.385388 10 C px
Vector 243 Occ=0.000000D+00 E= 1.407645D+00
MO Center= 5.8D-01, -6.6D-02, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.921153 10 C s 275 -11.875563 10 C s
101 10.294292 4 C s 449 6.600277 16 C s
189 3.765037 7 C px 190 3.697786 7 C py
276 -3.689454 10 C px 39 3.669241 2 C s
363 -3.306830 13 C px 155 3.025912 6 F s
Vector 244 Occ=0.000000D+00 E= 1.412793D+00
MO Center= -3.9D-02, 8.1D-02, -3.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.449289 7 C s 275 -5.632786 10 C s
362 5.455982 13 C s 271 -4.419464 10 C s
39 4.358391 2 C s 188 -4.288299 7 C s
101 4.217318 4 C s 273 3.453034 10 C py
189 3.262607 7 C px 97 -2.589456 4 C s
Vector 245 Occ=0.000000D+00 E= 1.416361D+00
MO Center= 5.7D-01, 1.4D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 9.198367 13 C s 101 7.210165 4 C s
275 -6.890057 10 C s 271 -5.745300 10 C s
188 -5.409179 7 C s 130 -3.136925 5 F s
97 3.043388 4 C s 184 -2.707422 7 C s
68 2.498934 3 O s 333 2.380088 12 F s
Vector 246 Occ=0.000000D+00 E= 1.423481D+00
MO Center= 1.6D-01, 1.7D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 22.171188 13 C s 449 -11.324206 16 C s
101 7.979108 4 C s 188 -6.827900 7 C s
184 6.373731 7 C s 97 -5.875324 4 C s
445 -4.484273 16 C s 275 -3.601650 10 C s
450 3.351754 16 C px 391 -3.237883 14 F s
Vector 247 Occ=0.000000D+00 E= 1.425205D+00
MO Center= 1.5D+00, 2.7D-01, -4.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 6.166585 16 C s 39 -4.820141 2 C s
271 -2.728096 10 C s 242 -2.410513 9 F s
43 -2.388522 2 C s 187 -2.333580 7 C pz
190 -2.302240 7 C py 14 2.234776 1 O s
363 -1.883504 13 C px 536 1.771840 20 H s
Vector 248 Occ=0.000000D+00 E= 1.428672D+00
MO Center= 8.9D-02, 5.4D-02, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 12.510736 13 C s 101 -10.278149 4 C s
188 -8.575049 7 C s 449 -6.677102 16 C s
275 6.579647 10 C s 271 6.514769 10 C s
184 6.238483 7 C s 190 -4.203766 7 C py
277 -3.988921 10 C py 276 -3.809371 10 C px
Vector 249 Occ=0.000000D+00 E= 1.435937D+00
MO Center= 9.2D-01, 4.9D-01, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -6.631830 13 C s 275 6.443461 10 C s
188 5.377060 7 C s 184 5.171585 7 C s
97 -4.862643 4 C s 10 -4.292265 1 O s
101 -4.137201 4 C s 39 3.987244 2 C s
43 -3.310305 2 C s 358 3.251475 13 C s
Vector 250 Occ=0.000000D+00 E= 1.445158D+00
MO Center= -1.5D-01, 1.5D-01, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.339866 4 C s 362 11.135628 13 C s
275 -9.153957 10 C s 358 6.956783 13 C s
271 -5.738874 10 C s 39 -5.499654 2 C s
449 -4.616537 16 C s 43 -4.105781 2 C s
189 4.110827 7 C px 188 -4.017152 7 C s
Vector 251 Occ=0.000000D+00 E= 1.449816D+00
MO Center= 3.1D-01, 6.7D-02, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.387474 2 C s 101 10.123092 4 C s
275 -8.529551 10 C s 184 -7.458222 7 C s
445 4.502618 16 C s 35 -3.486251 2 C s
449 3.302756 16 C s 190 3.261884 7 C py
14 -2.926063 1 O s 72 -2.922333 3 O s
Vector 252 Occ=0.000000D+00 E= 1.457822D+00
MO Center= 8.8D-01, 4.0D-01, -6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 16.537712 13 C s 449 -11.706291 16 C s
445 -8.181842 16 C s 188 -7.383334 7 C s
275 -5.888080 10 C s 189 5.281623 7 C px
101 5.099154 4 C s 271 -4.991681 10 C s
43 4.760122 2 C s 184 -4.492680 7 C s
Vector 253 Occ=0.000000D+00 E= 1.462196D+00
MO Center= -2.5D-01, -1.6D-02, 3.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.750465 2 C s 188 -4.907871 7 C s
275 -4.576907 10 C s 449 -3.948161 16 C s
102 3.003772 4 C px 130 2.940211 5 F s
189 2.605176 7 C px 39 2.588515 2 C s
359 2.567815 13 C px 445 2.423347 16 C s
Vector 254 Occ=0.000000D+00 E= 1.474824D+00
MO Center= -2.2D-01, -4.3D-01, 4.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.134351 2 C s 101 10.714993 4 C s
275 -6.262106 10 C s 97 -5.928079 4 C s
188 5.676196 7 C s 362 -5.673665 13 C s
184 -4.097626 7 C s 277 3.267261 10 C py
130 -3.219374 5 F s 99 -2.968286 4 C py
Vector 255 Occ=0.000000D+00 E= 1.479490D+00
MO Center= -4.7D-02, 3.1D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.494139 2 C s 449 7.127827 16 C s
101 -5.859459 4 C s 97 5.754039 4 C s
188 -5.102384 7 C s 271 3.510180 10 C s
304 3.459730 11 F s 362 -3.379694 13 C s
445 -3.213191 16 C s 300 -3.078671 11 F s
Vector 256 Occ=0.000000D+00 E= 1.483729D+00
MO Center= 3.3D-01, 6.2D-02, -8.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.458894 4 C s 362 11.107862 13 C s
271 11.021556 10 C s 184 -9.406173 7 C s
449 -9.354787 16 C s 275 -8.315902 10 C s
43 -7.500616 2 C s 358 -5.899854 13 C s
445 -5.009607 16 C s 267 -3.113414 10 C s
Vector 257 Occ=0.000000D+00 E= 1.494136D+00
MO Center= 1.6D-01, -5.5D-02, 2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.289697 4 C s 275 -15.337070 10 C s
362 -12.567666 13 C s 188 7.932488 7 C s
449 7.481628 16 C s 190 6.674003 7 C py
358 -6.448061 13 C s 277 5.923633 10 C py
39 -5.539226 2 C s 189 4.462454 7 C px
Vector 258 Occ=0.000000D+00 E= 1.498637D+00
MO Center= 2.6D-01, 1.5D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 10.399409 13 C s 101 8.586905 4 C s
275 -8.037587 10 C s 188 -5.782817 7 C s
39 -4.222291 2 C s 359 3.781077 13 C px
43 -3.115747 2 C s 276 -2.967301 10 C px
189 2.864516 7 C px 271 2.796064 10 C s
Vector 259 Occ=0.000000D+00 E= 1.505487D+00
MO Center= 1.4D-02, -3.1D-01, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.257471 2 C s 97 9.009200 4 C s
39 -7.221940 2 C s 188 -6.707596 7 C s
275 -6.216721 10 C s 184 6.143959 7 C s
304 5.826580 11 F s 40 -5.133338 2 C px
445 -5.146989 16 C s 271 -5.075202 10 C s
Vector 260 Occ=0.000000D+00 E= 1.512942D+00
MO Center= 9.2D-02, 2.0D-01, 2.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.552301 10 C s 101 6.861049 4 C s
445 6.530279 16 C s 188 6.330772 7 C s
97 -6.108990 4 C s 184 -6.032578 7 C s
358 5.690016 13 C s 186 -5.006884 7 C py
362 -4.534075 13 C s 43 -3.999803 2 C s
Vector 261 Occ=0.000000D+00 E= 1.525096D+00
MO Center= 1.1D+00, 2.6D-01, 3.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.387466 4 C s 449 -14.861046 16 C s
362 13.921729 13 C s 275 -9.879140 10 C s
271 7.977490 10 C s 43 -6.260440 2 C s
217 -4.179678 8 F s 358 -4.012367 13 C s
363 3.853293 13 C px 535 3.849184 20 H s
Vector 262 Occ=0.000000D+00 E= 1.536336D+00
MO Center= 2.0D-01, 6.2D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 20.847502 13 C s 449 -14.655086 16 C s
275 7.740325 10 C s 445 6.761930 16 C s
333 -6.123878 12 F s 184 -5.690362 7 C s
188 -5.583238 7 C s 97 5.174973 4 C s
391 -4.621822 14 F s 277 -4.062576 10 C py
Vector 263 Occ=0.000000D+00 E= 1.541469D+00
MO Center= -3.8D-01, -6.7D-02, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 6.146048 16 C s 188 -5.073088 7 C s
362 3.957542 13 C s 271 -3.178263 10 C s
275 -2.960025 10 C s 448 -2.576370 16 C pz
441 -2.510090 16 C s 277 -2.379593 10 C py
447 -2.268575 16 C py 276 -2.254416 10 C px
Vector 264 Occ=0.000000D+00 E= 1.556209D+00
MO Center= -2.5D-01, 2.5D-02, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 15.492330 13 C s 271 11.910410 10 C s
449 -9.208246 16 C s 275 8.307024 10 C s
101 -5.253043 4 C s 10 -3.763828 1 O s
304 -3.721221 11 F s 188 -3.625783 7 C s
300 3.291586 11 F s 68 3.222251 3 O s
Vector 265 Occ=0.000000D+00 E= 1.561841D+00
MO Center= -6.5D-01, -4.3D-01, 4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.161722 4 C s 97 12.241570 4 C s
188 9.463902 7 C s 43 -9.135581 2 C s
271 8.107712 10 C s 184 6.930780 7 C s
358 6.633735 13 C s 246 -6.551622 9 F s
130 -5.026994 5 F s 72 -4.144278 3 O s
Vector 266 Occ=0.000000D+00 E= 1.574808D+00
MO Center= -1.9D-01, 1.6D-02, 3.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.501635 10 C s 188 4.366134 7 C s
100 -3.964350 4 C pz 39 3.909587 2 C s
449 -3.645374 16 C s 126 3.416554 5 F s
97 -2.928953 4 C s 273 -2.591348 10 C py
246 -2.532234 9 F s 362 -2.359095 13 C s
Vector 267 Occ=0.000000D+00 E= 1.587268D+00
MO Center= -3.9D-01, -2.2D-02, 1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.680991 10 C s 358 7.081272 13 C s
184 -5.760922 7 C s 101 4.735240 4 C s
43 -4.527834 2 C s 267 -3.640620 10 C s
288 -3.529667 10 C dyy 391 -3.104471 14 F s
420 -2.928723 15 F s 186 2.803191 7 C py
Vector 268 Occ=0.000000D+00 E= 1.595961D+00
MO Center= -1.1D-01, -2.9D-01, -5.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.929193 4 C s 101 12.796001 4 C s
358 -12.739063 13 C s 39 -11.318972 2 C s
188 11.171906 7 C s 362 -9.327077 13 C s
184 8.301005 7 C s 43 -6.667994 2 C s
130 -6.152945 5 F s 246 -5.940766 9 F s
Vector 269 Occ=0.000000D+00 E= 1.613307D+00
MO Center= -8.9D-02, -2.9D-01, 6.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 15.565577 10 C s 358 -11.756644 13 C s
101 9.460185 4 C s 445 -8.409863 16 C s
97 6.992474 4 C s 43 -5.446596 2 C s
184 -5.419806 7 C s 275 -5.292191 10 C s
187 -4.017618 7 C pz 267 -3.856884 10 C s
Vector 270 Occ=0.000000D+00 E= 1.618311D+00
MO Center= 4.6D-01, -1.8D-01, -7.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 20.313738 4 C s 445 20.317182 16 C s
184 -17.753214 7 C s 449 10.437726 16 C s
362 -10.007410 13 C s 441 -5.408948 16 C s
93 -4.898706 4 C s 271 -4.840986 10 C s
180 4.606705 7 C s 246 4.172772 9 F s
Vector 271 Occ=0.000000D+00 E= 1.637972D+00
MO Center= 3.3D-01, 6.1D-01, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.729992 4 C s 275 -9.911623 10 C s
358 -5.367399 13 C s 445 5.297957 16 C s
97 4.253021 4 C s 273 3.427732 10 C py
277 3.281193 10 C py 190 2.676563 7 C py
391 2.645370 14 F s 189 2.533181 7 C px
Vector 272 Occ=0.000000D+00 E= 1.651359D+00
MO Center= 9.1D-02, 5.3D-01, -9.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 16.569250 16 C s 184 12.247884 7 C s
358 -9.576712 13 C s 271 -5.522276 10 C s
441 -4.589527 16 C s 449 4.090308 16 C s
101 3.871782 4 C s 464 -3.685632 16 C dzz
97 3.597076 4 C s 478 -3.237543 17 F s
Vector 273 Occ=0.000000D+00 E= 1.659874D+00
MO Center= -1.5D-01, 9.4D-02, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 15.754627 13 C s 184 12.132343 7 C s
271 -12.016725 10 C s 188 9.543416 7 C s
39 -8.815861 2 C s 43 -8.542115 2 C s
101 7.879550 4 C s 362 -5.798980 13 C s
445 4.892630 16 C s 272 -4.469584 10 C px
Vector 274 Occ=0.000000D+00 E= 1.672535D+00
MO Center= 1.1D+00, 4.6D-01, -4.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.187235 4 C s 445 -19.982149 16 C s
358 18.859691 13 C s 271 -13.047049 10 C s
184 -8.592369 7 C s 362 5.652418 13 C s
354 -5.527672 13 C s 441 5.420263 16 C s
93 -5.201894 4 C s 275 -5.061429 10 C s
Vector 275 Occ=0.000000D+00 E= 1.689910D+00
MO Center= -5.5D-01, -6.2D-01, 5.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.097107 4 C s 184 -15.701843 7 C s
271 6.972210 10 C s 93 -4.658647 4 C s
159 -4.599763 6 F s 180 4.335948 7 C s
101 4.237242 4 C s 111 -4.026244 4 C dxx
186 -4.007353 7 C py 275 -3.862348 10 C s
Vector 276 Occ=0.000000D+00 E= 1.693033D+00
MO Center= -1.4D+00, -1.6D-01, 4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.025312 4 C s 43 5.604500 2 C s
358 -5.608840 13 C s 101 -4.790758 4 C s
42 -4.620277 2 C pz 184 -4.193620 7 C s
271 3.709340 10 C s 362 -3.669058 13 C s
274 -3.607728 10 C pz 272 3.477338 10 C px
Vector 277 Occ=0.000000D+00 E= 1.718879D+00
MO Center= 1.0D-01, 2.1D-01, 4.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.721534 7 C s 271 -18.417567 10 C s
97 -13.000955 4 C s 358 9.816975 13 C s
272 6.054420 10 C px 304 5.717668 11 F s
180 -5.217345 7 C s 445 -4.617764 16 C s
267 4.340800 10 C s 300 3.720306 11 F s
Vector 278 Occ=0.000000D+00 E= 1.740122D+00
MO Center= -8.9D-01, 1.4D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 18.036523 10 C s 184 -13.151486 7 C s
97 -9.934704 4 C s 358 9.446813 13 C s
445 -6.704701 16 C s 362 5.612191 13 C s
39 5.481943 2 C s 99 -4.249697 4 C py
126 4.256479 5 F s 267 -4.099708 10 C s
Vector 279 Occ=0.000000D+00 E= 1.745563D+00
MO Center= -8.2D-02, -8.4D-01, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.755918 7 C s 358 -8.780461 13 C s
271 -7.741528 10 C s 185 4.064595 7 C px
180 -3.924127 7 C s 97 -3.752890 4 C s
217 -3.637051 8 F s 39 3.128053 2 C s
246 -3.102151 9 F s 155 -2.905939 6 F s
Vector 280 Occ=0.000000D+00 E= 1.767088D+00
MO Center= -1.1D-01, -5.4D-03, -7.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 16.129006 13 C s 445 -7.925453 16 C s
271 -7.647198 10 C s 275 -4.437305 10 C s
362 4.274318 13 C s 354 -3.724169 13 C s
188 -3.531396 7 C s 185 -3.493415 7 C px
189 3.260475 7 C px 213 3.234372 8 F s
Vector 281 Occ=0.000000D+00 E= 1.794736D+00
MO Center= -8.9D-01, -7.2D-01, 4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.898189 10 C s 358 -9.924708 13 C s
126 -4.405343 5 F s 186 -3.657301 7 C py
39 3.194632 2 C s 100 3.133318 4 C pz
213 -2.905555 8 F s 217 -2.833288 8 F s
329 -2.830689 12 F s 275 2.756006 10 C s
Vector 282 Occ=0.000000D+00 E= 1.813232D+00
MO Center= -8.1D-01, -1.1D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.925963 10 C s 97 -10.025936 4 C s
101 -8.417294 4 C s 275 8.188607 10 C s
184 4.508383 7 C s 189 -3.821277 7 C px
267 -3.749706 10 C s 190 -3.463989 7 C py
277 -3.413193 10 C py 93 3.291370 4 C s
Vector 283 Occ=0.000000D+00 E= 1.840187D+00
MO Center= 1.5D-01, -1.9D-01, -4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.553664 7 C s 358 12.517018 13 C s
97 -10.547552 4 C s 101 -8.214068 4 C s
271 -7.942370 10 C s 39 5.704387 2 C s
275 4.854926 10 C s 93 3.377139 4 C s
180 -3.357451 7 C s 362 -3.326639 13 C s
Vector 284 Occ=0.000000D+00 E= 1.856638D+00
MO Center= -1.3D+00, -5.2D-01, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.800263 4 C s 271 7.413864 10 C s
93 -4.071134 4 C s 10 -3.764913 1 O s
329 -3.298818 12 F s 159 -2.924110 6 F s
116 -2.713365 4 C dzz 358 2.634507 13 C s
300 -2.464146 11 F s 111 -2.408630 4 C dxx
Vector 285 Occ=0.000000D+00 E= 1.963503D+00
MO Center= -1.1D+00, -5.3D-01, 3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.424791 10 C s 184 -4.782655 7 C s
39 2.878466 2 C s 275 2.375471 10 C s
188 2.340352 7 C s 304 -2.345071 11 F s
272 -2.225471 10 C px 358 1.837929 13 C s
97 1.639554 4 C s 445 -1.551854 16 C s
Vector 286 Occ=0.000000D+00 E= 1.981774D+00
MO Center= 3.5D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.628994 4 C s 275 -3.720584 10 C s
39 -3.113390 2 C s 304 2.479391 11 F s
272 2.259199 10 C px 101 2.168395 4 C s
449 1.813348 16 C s 358 -1.726729 13 C s
184 -1.698034 7 C s 188 -1.337153 7 C s
Vector 287 Occ=0.000000D+00 E= 1.997391D+00
MO Center= -1.2D+00, -2.9D-01, 6.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.869675 10 C s 188 2.543336 7 C s
184 2.290310 7 C s 277 1.540003 10 C py
186 -1.528400 7 C py 126 -1.478092 5 F s
267 -1.446885 10 C s 362 -1.370732 13 C s
100 1.301497 4 C pz 246 -1.284721 9 F s
Vector 288 Occ=0.000000D+00 E= 2.013558D+00
MO Center= 7.6D-01, 4.9D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 6.704610 13 C s 97 -5.148454 4 C s
271 -3.179041 10 C s 101 -3.077905 4 C s
362 2.664551 13 C s 275 2.533056 10 C s
420 -1.881771 15 F s 185 -1.745546 7 C px
184 1.662449 7 C s 354 -1.649850 13 C s
Vector 289 Occ=0.000000D+00 E= 2.023802D+00
MO Center= 6.3D-01, -2.7D-02, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.309182 10 C s 43 3.290486 2 C s
101 -3.264653 4 C s 445 -1.866159 16 C s
188 -1.847578 7 C s 449 1.610580 16 C s
362 -1.541171 13 C s 68 -1.463563 3 O s
274 -1.421065 10 C pz 10 1.338416 1 O s
Vector 290 Occ=0.000000D+00 E= 2.044488D+00
MO Center= 4.1D-01, 5.2D-01, -8.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -4.660817 13 C s 271 4.457994 10 C s
362 -4.102703 13 C s 445 3.854881 16 C s
97 -2.855120 4 C s 188 2.399857 7 C s
359 -2.269548 13 C px 275 2.057301 10 C s
304 -1.914570 11 F s 101 -1.416495 4 C s
Vector 291 Occ=0.000000D+00 E= 2.047322D+00
MO Center= -1.5D-01, 4.6D-02, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.791663 7 C s 362 -2.888825 13 C s
271 -2.748434 10 C s 97 -2.335413 4 C s
43 2.234617 2 C s 449 1.701934 16 C s
242 -1.679707 9 F s 187 -1.370271 7 C pz
180 -1.332181 7 C s 329 1.328915 12 F s
Vector 292 Occ=0.000000D+00 E= 2.057060D+00
MO Center= -1.7D-01, 2.2D-01, 1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.396571 4 C s 101 3.969110 4 C s
445 2.757782 16 C s 188 2.261439 7 C s
43 -2.212778 2 C s 358 2.136038 13 C s
130 -1.744532 5 F s 277 1.419179 10 C py
359 -1.400464 13 C px 273 -1.388629 10 C py
Vector 293 Occ=0.000000D+00 E= 2.063275D+00
MO Center= 1.3D+00, 6.0D-01, -4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 3.035539 16 C s 362 -2.621483 13 C s
275 2.266772 10 C s 358 -2.177019 13 C s
101 -1.853900 4 C s 188 1.549252 7 C s
360 1.504696 13 C py 271 1.492690 10 C s
416 -1.439324 15 F s 97 -1.351147 4 C s
Vector 294 Occ=0.000000D+00 E= 2.069952D+00
MO Center= 5.8D-02, 3.0D-01, 6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.537541 2 C s 97 -3.814409 4 C s
445 3.063210 16 C s 275 2.958098 10 C s
358 2.927354 13 C s 101 -2.478480 4 C s
98 1.988117 4 C px 272 -1.910296 10 C px
304 -1.857271 11 F s 217 -1.740849 8 F s
Vector 295 Occ=0.000000D+00 E= 2.074356D+00
MO Center= 1.2D-01, -4.2D-01, 3.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -4.913546 13 C s 271 4.499851 10 C s
97 2.978311 4 C s 184 -2.820238 7 C s
445 2.347374 16 C s 187 1.979088 7 C pz
42 -1.626547 2 C pz 217 -1.611406 8 F s
242 1.568606 9 F s 185 1.474536 7 C px
Vector 296 Occ=0.000000D+00 E= 2.091967D+00
MO Center= -6.3D-01, -2.9D-01, 5.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.612304 7 C s 358 -5.515515 13 C s
97 4.781145 4 C s 445 3.731695 16 C s
524 2.548659 19 H s 273 2.442925 10 C py
101 2.038066 4 C s 39 -1.963778 2 C s
186 1.649994 7 C py 100 1.600790 4 C pz
Vector 297 Occ=0.000000D+00 E= 2.106302D+00
MO Center= -3.5D-01, 1.2D-01, -4.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 5.539757 13 C s 275 5.122155 10 C s
101 -4.363771 4 C s 273 -2.699550 10 C py
362 -2.492384 13 C s 445 2.374356 16 C s
188 2.321553 7 C s 272 -2.302748 10 C px
274 2.108271 10 C pz 359 -2.025178 13 C px
Vector 298 Occ=0.000000D+00 E= 2.118827D+00
MO Center= 2.0D-01, 5.5D-01, -2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.328082 10 C s 97 5.649620 4 C s
101 3.851130 4 C s 184 -2.440758 7 C s
43 -2.418308 2 C s 275 -2.265695 10 C s
362 2.226421 13 C s 445 -2.004811 16 C s
39 -1.605949 2 C s 126 -1.526337 5 F s
Vector 299 Occ=0.000000D+00 E= 2.122282D+00
MO Center= -3.3D-01, 5.8D-02, -2.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.670664 4 C s 184 -6.373563 7 C s
358 -5.136559 13 C s 68 2.246387 3 O s
274 -2.196198 10 C pz 524 -2.122158 19 H s
39 2.085072 2 C s 93 -1.941592 4 C s
99 1.924778 4 C py 333 1.622203 12 F s
Vector 300 Occ=0.000000D+00 E= 2.165535D+00
MO Center= 1.1D+00, 2.0D-01, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.670807 7 C s 97 5.931113 4 C s
271 -4.610005 10 C s 362 2.721711 13 C s
246 -2.605234 9 F s 180 -2.591064 7 C s
185 2.569453 7 C px 187 -2.160268 7 C pz
213 -2.020388 8 F s 198 -1.914709 7 C dxx
Vector 301 Occ=0.000000D+00 E= 2.166840D+00
MO Center= 6.9D-01, -4.8D-02, -6.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.390658 10 C s 97 -3.852357 4 C s
39 2.377488 2 C s 43 -2.382310 2 C s
68 -2.199806 3 O s 267 -1.883652 10 C s
333 -1.829342 12 F s 186 1.782521 7 C py
98 1.770546 4 C px 304 -1.672146 11 F s
Vector 302 Occ=0.000000D+00 E= 2.178155D+00
MO Center= 4.4D-02, -2.4D-01, 6.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.065259 7 C s 97 -5.633442 4 C s
445 3.418313 16 C s 271 2.661711 10 C s
358 -2.420678 13 C s 362 1.891561 13 C s
333 -1.634934 12 F s 180 -1.471620 7 C s
449 -1.458298 16 C s 98 -1.417900 4 C px
Vector 303 Occ=0.000000D+00 E= 2.194822D+00
MO Center= 1.4D+00, 6.5D-01, -4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 5.406455 16 C s 358 -4.850522 13 C s
271 -4.482139 10 C s 97 3.208158 4 C s
362 -2.236817 13 C s 184 -2.027304 7 C s
449 2.003202 16 C s 478 -1.707971 17 F s
274 -1.546006 10 C pz 391 1.512616 14 F s
Vector 304 Occ=0.000000D+00 E= 2.219941D+00
MO Center= 1.4D-01, -1.1D-01, -9.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 6.301399 13 C s 184 -3.622375 7 C s
68 3.533177 3 O s 97 2.994289 4 C s
99 2.532169 4 C py 271 -2.389174 10 C s
101 -2.065440 4 C s 354 -1.900599 13 C s
42 -1.879452 2 C pz 275 1.820047 10 C s
Vector 305 Occ=0.000000D+00 E= 2.252084D+00
MO Center= -3.8D-01, -1.8D-01, 4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.633771 10 C s 445 -4.127133 16 C s
97 -3.866748 4 C s 184 3.765857 7 C s
358 3.381674 13 C s 39 -2.695566 2 C s
304 -2.205244 11 F s 98 -1.937608 4 C px
68 1.893454 3 O s 217 -1.719602 8 F s
Vector 306 Occ=0.000000D+00 E= 2.253265D+00
MO Center= -5.2D-02, -5.8D-02, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.718913 4 C s 358 7.365521 13 C s
184 -6.544773 7 C s 362 2.558595 13 C s
391 -2.356558 14 F s 449 -2.344239 16 C s
185 1.987889 7 C px 354 -1.831336 13 C s
93 -1.785788 4 C s 275 1.679532 10 C s
Vector 307 Occ=0.000000D+00 E= 2.266597D+00
MO Center= -2.0D-01, -2.5D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.080496 4 C s 271 -4.803026 10 C s
358 -3.961570 13 C s 184 -3.205354 7 C s
68 3.066139 3 O s 185 2.769066 7 C px
99 2.491514 4 C py 42 -2.177476 2 C pz
130 -1.846127 5 F s 361 1.650758 13 C pz
Vector 308 Occ=0.000000D+00 E= 2.281482D+00
MO Center= 1.6D-01, -3.3D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.089221 10 C s 275 5.027277 10 C s
445 -4.424693 16 C s 43 -4.070914 2 C s
97 -3.828675 4 C s 267 -3.606428 10 C s
358 3.372002 13 C s 304 -3.253424 11 F s
39 3.128322 2 C s 68 -2.907618 3 O s
Vector 309 Occ=0.000000D+00 E= 2.300018D+00
MO Center= 2.2D-01, 3.0D-01, -4.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.869191 10 C s 362 4.054045 13 C s
97 3.850302 4 C s 445 3.365158 16 C s
449 -2.523791 16 C s 68 2.293552 3 O s
360 2.267465 13 C py 524 -2.125795 19 H s
358 -2.034226 13 C s 274 -1.927438 10 C pz
Vector 310 Occ=0.000000D+00 E= 2.321747D+00
MO Center= -1.1D+00, -2.3D-02, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.245438 7 C s 271 -13.043681 10 C s
68 -5.376453 3 O s 97 4.173823 4 C s
188 3.395350 7 C s 180 -3.008005 7 C s
362 -2.901574 13 C s 40 -2.862720 2 C px
186 2.730118 7 C py 267 2.700247 10 C s
Vector 311 Occ=0.000000D+00 E= 2.334287D+00
MO Center= 7.3D-01, 3.2D-01, -2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.669567 10 C s 358 -4.720805 13 C s
184 3.290064 7 C s 267 -3.071350 10 C s
97 -2.792621 4 C s 362 2.530945 13 C s
449 -2.443075 16 C s 329 -2.422518 12 F s
360 2.277436 13 C py 288 -2.052148 10 C dyy
Vector 312 Occ=0.000000D+00 E= 2.356549D+00
MO Center= -1.2D+00, -5.8D-01, -2.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.825311 3 O s 184 6.744391 7 C s
101 -5.459249 4 C s 271 -4.354178 10 C s
275 3.569046 10 C s 445 -3.443964 16 C s
43 3.229483 2 C s 362 -3.007114 13 C s
187 -2.701218 7 C pz 358 2.651045 13 C s
Vector 313 Occ=0.000000D+00 E= 2.366142D+00
MO Center= -4.2D-01, -4.6D-01, 4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.629222 7 C s 271 -6.670897 10 C s
358 5.040528 13 C s 272 -3.598985 10 C px
185 3.167168 7 C px 97 2.583943 4 C s
180 -2.490744 7 C s 217 -2.374830 8 F s
213 -2.341769 8 F s 187 1.998794 7 C pz
Vector 314 Occ=0.000000D+00 E= 2.392476D+00
MO Center= -2.6D+00, -3.7D-01, 9.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.808024 3 O s 524 -5.194389 19 H s
43 3.412059 2 C s 71 3.411048 3 O pz
42 -3.034933 2 C pz 69 2.774267 3 O px
362 2.527079 13 C s 14 -2.366002 1 O s
271 2.334911 10 C s 98 -2.122562 4 C px
Vector 315 Occ=0.000000D+00 E= 2.425931D+00
MO Center= 5.5D-01, 4.5D-01, 2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.704265 13 C s 271 -2.842513 10 C s
97 2.775340 4 C s 184 -2.514549 7 C s
99 1.535754 4 C py 187 -1.435183 7 C pz
445 1.402145 16 C s 68 -1.343633 3 O s
213 1.330076 8 F s 100 1.303846 4 C pz
Vector 316 Occ=0.000000D+00 E= 2.453100D+00
MO Center= 1.1D+00, 4.5D-01, -2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.869658 13 C s 184 3.139600 7 C s
275 2.372569 10 C s 99 -2.168019 4 C py
101 -2.153513 4 C s 97 -2.081035 4 C s
272 -1.745656 10 C px 68 1.333732 3 O s
130 1.269115 5 F s 246 -1.221427 9 F s
Vector 317 Occ=0.000000D+00 E= 2.465266D+00
MO Center= 2.4D-01, -6.1D-02, 2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.139377 7 C s 271 3.004330 10 C s
39 -1.864601 2 C s 68 1.563452 3 O s
98 -1.514843 4 C px 42 -1.272321 2 C pz
445 1.233428 16 C s 99 1.220234 4 C py
267 -1.192266 10 C s 329 -1.114731 12 F s
Vector 318 Occ=0.000000D+00 E= 2.500211D+00
MO Center= -3.4D-01, -3.7D-01, -1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.713673 10 C s 97 5.543000 4 C s
10 -4.054956 1 O s 101 3.459097 4 C s
184 2.953846 7 C s 42 -2.800177 2 C pz
43 -2.462517 2 C s 13 -1.808339 1 O pz
275 -1.737152 10 C s 188 1.723501 7 C s
Vector 319 Occ=0.000000D+00 E= 2.535440D+00
MO Center= 8.1D-01, 1.5D-01, -4.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.931489 1 O s 184 3.938370 7 C s
271 -3.917959 10 C s 362 3.066400 13 C s
101 -2.720847 4 C s 97 -2.698911 4 C s
447 -2.571227 16 C py 42 2.434999 2 C pz
445 2.423549 16 C s 478 -2.278917 17 F s
Vector 320 Occ=0.000000D+00 E= 2.537838D+00
MO Center= 9.7D-02, 7.2D-03, -4.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.261974 1 O s 97 -5.425711 4 C s
358 4.565708 13 C s 42 3.939989 2 C pz
101 -3.368359 4 C s 13 2.961476 1 O pz
188 -2.831397 7 C s 43 2.400612 2 C s
445 -2.372107 16 C s 14 2.351131 1 O s
Vector 321 Occ=0.000000D+00 E= 2.542486D+00
MO Center= 4.1D-01, -5.0D-03, -9.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.090021 4 C s 271 -3.526454 10 C s
184 2.401373 7 C s 188 2.388279 7 C s
43 -2.120054 2 C s 273 2.077999 10 C py
358 -2.035877 13 C s 10 -2.003480 1 O s
100 -1.999831 4 C pz 275 1.918914 10 C s
Vector 322 Occ=0.000000D+00 E= 2.559026D+00
MO Center= 3.7D-01, 1.7D-01, -1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.808735 1 O s 358 -4.190813 13 C s
101 -3.765438 4 C s 188 -3.109143 7 C s
42 3.060447 2 C pz 97 -2.876254 4 C s
43 2.278722 2 C s 13 2.239226 1 O pz
274 -2.218401 10 C pz 14 2.190876 1 O s
Vector 323 Occ=0.000000D+00 E= 2.568665D+00
MO Center= 1.0D-02, -3.0D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.293551 7 C s 39 -2.466040 2 C s
126 -2.338781 5 F s 445 -2.326876 16 C s
272 2.227530 10 C px 274 2.233922 10 C pz
180 -2.100564 7 C s 329 -2.074321 12 F s
100 2.010735 4 C pz 99 1.985004 4 C py
Vector 324 Occ=0.000000D+00 E= 2.573723D+00
MO Center= -1.4D+00, -1.7D-01, -9.3D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.545031 7 C s 97 -6.427828 4 C s
42 3.393522 2 C pz 99 -3.027727 4 C py
362 -2.969078 13 C s 68 -2.734600 3 O s
10 2.404194 1 O s 43 2.369858 2 C s
55 2.198773 2 C dxz 524 2.161322 19 H s
Vector 325 Occ=0.000000D+00 E= 2.599130D+00
MO Center= -1.6D-01, -6.5D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.980067 7 C s 358 2.885588 13 C s
42 2.495559 2 C pz 361 -2.243989 13 C pz
10 2.172700 1 O s 43 -2.101225 2 C s
387 -2.018726 14 F s 246 -2.000246 9 F s
391 -1.981057 14 F s 187 -1.968811 7 C pz
Vector 326 Occ=0.000000D+00 E= 2.602205D+00
MO Center= 6.0D-01, 4.2D-01, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.030547 10 C s 362 2.857018 13 C s
97 -2.666815 4 C s 445 2.527512 16 C s
304 -2.204841 11 F s 359 -2.003643 13 C px
449 -1.840231 16 C s 275 1.802089 10 C s
39 1.570323 2 C s 361 -1.425936 13 C pz
Vector 327 Occ=0.000000D+00 E= 2.627097D+00
MO Center= 6.3D-01, 7.2D-01, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.937649 13 C s 445 -3.154194 16 C s
184 -3.054179 7 C s 101 2.714956 4 C s
275 -2.363744 10 C s 360 -2.284916 13 C py
271 2.038976 10 C s 187 1.937897 7 C pz
354 -1.928918 13 C s 272 1.785812 10 C px
Vector 328 Occ=0.000000D+00 E= 2.646760D+00
MO Center= -7.2D-01, -6.2D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.991026 10 C s 10 3.478184 1 O s
213 -2.668714 8 F s 187 2.647111 7 C pz
186 -2.397415 7 C py 217 -2.172354 8 F s
184 -2.078621 7 C s 99 -1.957125 4 C py
185 1.930617 7 C px 13 1.876381 1 O pz
Vector 329 Occ=0.000000D+00 E= 2.661238D+00
MO Center= 6.2D-01, 5.1D-01, -3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.075190 4 C s 300 -3.037641 11 F s
274 -2.935913 10 C pz 99 2.718371 4 C py
360 2.274581 13 C py 272 -2.112982 10 C px
387 2.057333 14 F s 10 -2.045817 1 O s
416 -2.052892 15 F s 101 1.966275 4 C s
Vector 330 Occ=0.000000D+00 E= 2.676547D+00
MO Center= 5.5D-01, 5.4D-01, -1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.445225 4 C s 360 -3.722269 13 C py
271 -3.523172 10 C s 416 3.242560 15 F s
275 -2.945128 10 C s 449 -2.484157 16 C s
97 2.449059 4 C s 10 -2.005735 1 O s
420 1.915669 15 F s 272 -1.775211 10 C px
Vector 331 Occ=0.000000D+00 E= 2.698488D+00
MO Center= -4.4D-01, -6.9D-01, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 3.914961 7 C pz 97 -3.301782 4 C s
101 -3.014477 4 C s 242 2.872566 9 F s
100 -2.471860 4 C pz 358 -2.365640 13 C s
42 2.349610 2 C pz 126 2.203603 5 F s
275 1.975237 10 C s 10 1.909553 1 O s
Vector 332 Occ=0.000000D+00 E= 2.702023D+00
MO Center= 3.1D-01, -1.1D-02, 4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 3.190010 16 C s 272 -2.702597 10 C px
187 2.586603 7 C pz 362 2.574118 13 C s
304 -2.445529 11 F s 274 -2.298696 10 C pz
449 -2.304497 16 C s 242 2.219025 9 F s
329 2.187385 12 F s 300 -1.830011 11 F s
Vector 333 Occ=0.000000D+00 E= 2.715572D+00
MO Center= -4.3D-01, -3.3D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.646849 10 C s 184 -4.220775 7 C s
358 -3.926406 13 C s 275 3.647490 10 C s
43 -3.191930 2 C s 68 -2.704613 3 O s
187 -2.555574 7 C pz 101 -2.535985 4 C s
14 2.251800 1 O s 42 2.013866 2 C pz
Vector 334 Occ=0.000000D+00 E= 2.738609D+00
MO Center= 7.6D-02, 2.8D-01, 2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.679602 7 C s 362 3.329770 13 C s
273 2.588235 10 C py 329 -2.393601 12 F s
39 -2.097151 2 C s 97 -2.089929 4 C s
274 1.971870 10 C pz 43 -1.949539 2 C s
275 1.868590 10 C s 534 1.831594 20 H s
Vector 335 Occ=0.000000D+00 E= 2.769737D+00
MO Center= 3.1D-01, 4.8D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.217737 10 C s 358 -9.806148 13 C s
184 -5.553027 7 C s 101 4.437940 4 C s
97 4.201386 4 C s 267 -3.474467 10 C s
275 -3.417695 10 C s 362 3.430401 13 C s
354 3.087262 13 C s 360 2.927467 13 C py
Vector 336 Occ=0.000000D+00 E= 2.782167D+00
MO Center= -4.9D-01, -4.4D-02, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.504155 4 C s 362 -3.249951 13 C s
39 -3.210036 2 C s 187 -2.445030 7 C pz
275 2.312684 10 C s 10 2.225794 1 O s
242 -2.195501 9 F s 188 2.165900 7 C s
445 -2.114703 16 C s 271 1.860369 10 C s
Vector 337 Occ=0.000000D+00 E= 2.836078D+00
MO Center= -8.8D-01, -6.5D-01, 3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.874974 10 C s 184 8.101810 7 C s
39 -4.320258 2 C s 445 3.159244 16 C s
273 3.117955 10 C py 186 2.912126 7 C py
68 2.572731 3 O s 180 -2.388812 7 C s
97 2.227825 4 C s 203 -2.136814 7 C dzz
Vector 338 Occ=0.000000D+00 E= 2.859084D+00
MO Center= 3.8D-01, 1.1D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.545196 10 C s 184 5.109291 7 C s
274 3.491187 10 C pz 329 -2.941737 12 F s
445 2.858873 16 C s 449 -2.727370 16 C s
534 -2.391587 20 H s 43 2.342609 2 C s
186 2.153976 7 C py 448 2.015179 16 C pz
Vector 339 Occ=0.000000D+00 E= 2.888916D+00
MO Center= 1.2D+00, 4.6D-01, -3.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 6.689718 13 C s 445 -5.793177 16 C s
97 -3.435769 4 C s 374 2.104191 13 C dxz
271 1.980864 10 C s 446 1.820986 16 C px
461 1.658306 16 C dxz 460 1.614108 16 C dxy
93 1.561310 4 C s 55 -1.504845 2 C dxz
Vector 340 Occ=0.000000D+00 E= 2.930992D+00
MO Center= 1.2D+00, 6.6D-01, 2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 5.227329 16 C s 534 -4.359658 20 H s
271 -4.244926 10 C s 362 -3.002611 13 C s
448 2.680167 16 C pz 93 -1.803180 4 C s
155 1.800664 6 F s 97 1.684972 4 C s
99 1.692258 4 C py 72 1.574117 3 O s
Vector 341 Occ=0.000000D+00 E= 2.960268D+00
MO Center= -1.1D-01, -3.6D-01, 4.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.399968 4 C s 39 -2.890360 2 C s
99 2.726452 4 C py 93 -2.528084 4 C s
358 -2.268430 13 C s 155 2.230506 6 F s
184 -2.158105 7 C s 114 -1.836473 4 C dyy
202 1.805017 7 C dyz 287 1.758540 10 C dxz
Vector 342 Occ=0.000000D+00 E= 2.995140D+00
MO Center= 9.2D-01, 8.8D-01, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.675566 10 C s 275 -2.324224 10 C s
285 -2.174302 10 C dxx 300 2.016460 11 F s
273 -1.836719 10 C py 274 1.720993 10 C pz
362 -1.689899 13 C s 304 1.653164 11 F s
376 -1.611146 13 C dyz 449 1.600416 16 C s
Vector 343 Occ=0.000000D+00 E= 3.015230D+00
MO Center= 1.3D-01, 3.7D-01, -6.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.929390 4 C s 271 -2.662655 10 C s
362 -2.430277 13 C s 184 -2.356603 7 C s
358 2.218576 13 C s 272 -2.001969 10 C px
43 1.991685 2 C s 449 1.941933 16 C s
359 1.824597 13 C px 445 -1.752400 16 C s
Vector 344 Occ=0.000000D+00 E= 3.025557D+00
MO Center= -1.4D+00, -7.4D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.323928 2 C s 101 -2.188003 4 C s
271 -2.010640 10 C s 68 -1.901421 3 O s
274 -1.601754 10 C pz 213 1.560641 8 F s
99 1.501403 4 C py 200 -1.453662 7 C dxz
275 1.433233 10 C s 329 1.436665 12 F s
Vector 345 Occ=0.000000D+00 E= 3.050988D+00
MO Center= -8.6D-02, -6.3D-02, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.610440 10 C s 272 3.245700 10 C px
97 -3.043412 4 C s 286 2.518776 10 C dxy
358 -2.252591 13 C s 300 2.219775 11 F s
242 1.966617 9 F s 187 1.923874 7 C pz
68 -1.855762 3 O s 199 1.679311 7 C dxy
Vector 346 Occ=0.000000D+00 E= 3.073507D+00
MO Center= -1.1D+00, -5.6D-01, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.985821 3 O s 101 3.734633 4 C s
275 -3.545020 10 C s 271 3.512564 10 C s
445 3.102326 16 C s 72 -2.506492 3 O s
186 -2.079949 7 C py 184 -1.975846 7 C s
43 1.924967 2 C s 10 1.877826 1 O s
Vector 347 Occ=0.000000D+00 E= 3.151436D+00
MO Center= -4.6D-01, -1.3D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.024332 1 O s 97 -4.882979 4 C s
68 -4.113213 3 O s 445 3.249550 16 C s
358 -2.910207 13 C s 271 2.682831 10 C s
101 -2.390833 4 C s 42 2.248034 2 C pz
39 1.614246 2 C s 93 1.605467 4 C s
Vector 348 Occ=0.000000D+00 E= 3.183573D+00
MO Center= -1.8D+00, -5.5D-01, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.233125 1 O s 68 -4.771032 3 O s
42 3.604450 2 C pz 358 2.931436 13 C s
101 -2.565439 4 C s 271 -2.388003 10 C s
275 2.381849 10 C s 27 -2.117743 1 O dyy
445 -2.068739 16 C s 24 -2.007856 1 O dxx
Vector 349 Occ=0.000000D+00 E= 3.204825D+00
MO Center= -1.9D+00, -2.6D-01, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.942810 2 C s 68 5.799561 3 O s
72 -4.266111 3 O s 445 -3.893111 16 C s
10 3.870730 1 O s 14 -3.134336 1 O s
102 2.767460 4 C px 97 -2.647017 4 C s
101 -2.648116 4 C s 39 2.241188 2 C s
Vector 350 Occ=0.000000D+00 E= 3.241634D+00
MO Center= -1.1D-01, 4.3D-02, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.994327 2 C s 10 5.271830 1 O s
101 -5.057930 4 C s 362 -4.678742 13 C s
445 4.034284 16 C s 271 -3.640783 10 C s
449 3.472953 16 C s 184 2.111899 7 C s
68 2.072661 3 O s 72 -2.073704 3 O s
Vector 351 Occ=0.000000D+00 E= 3.321783D+00
MO Center= -4.9D-01, -3.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.468672 4 C s 39 3.432665 2 C s
43 3.346574 2 C s 184 -3.035040 7 C s
275 2.074257 10 C s 271 1.745623 10 C s
272 -1.746250 10 C px 213 -1.499042 8 F s
362 -1.436036 13 C s 98 1.367305 4 C px
Vector 352 Occ=0.000000D+00 E= 3.328082D+00
MO Center= 2.4D-01, 2.2D-01, 8.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.591492 1 O s 271 -2.387329 10 C s
186 2.182543 7 C py 275 2.166753 10 C s
101 -2.053002 4 C s 68 -1.829244 3 O s
155 1.801888 6 F s 362 1.798377 13 C s
449 -1.786635 16 C s 39 -1.532396 2 C s
Vector 353 Occ=0.000000D+00 E= 3.343851D+00
MO Center= 7.0D-02, 3.1D-02, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.752307 7 C s 274 1.515413 10 C pz
97 -1.430699 4 C s 180 -1.120348 7 C s
360 -1.067148 13 C py 39 1.020158 2 C s
271 -0.968434 10 C s 443 -0.908586 16 C py
460 -0.903225 16 C dxy 99 -0.874023 4 C py
Vector 354 Occ=0.000000D+00 E= 3.353550D+00
MO Center= -7.6D-01, -3.3D-01, 3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.008937 7 C s 271 -4.050650 10 C s
101 2.818665 4 C s 97 -2.619672 4 C s
275 -2.072461 10 C s 99 -1.637388 4 C py
186 1.452329 7 C py 273 1.417613 10 C py
185 -1.300457 7 C px 187 -1.231720 7 C pz
Vector 355 Occ=0.000000D+00 E= 3.384843D+00
MO Center= 1.5D-01, -2.3D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.940984 7 C s 39 2.759793 2 C s
362 -2.609175 13 C s 358 2.581973 13 C s
275 2.250041 10 C s 43 -1.962971 2 C s
272 -1.934533 10 C px 10 -1.768218 1 O s
97 -1.741412 4 C s 100 1.581695 4 C pz
Vector 356 Occ=0.000000D+00 E= 3.402383D+00
MO Center= 3.4D-01, 1.2D-01, -1.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.554874 2 C s 271 -1.703663 10 C s
358 1.483704 13 C s 463 -1.402143 16 C dyz
362 -1.324717 13 C s 185 1.304453 7 C px
503 -1.181513 18 F s 460 1.102367 16 C dxy
101 -1.076760 4 C s 35 -1.059425 2 C s
Vector 357 Occ=0.000000D+00 E= 3.419826D+00
MO Center= -1.5D+00, -4.7D-01, 5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.446705 4 C s 101 3.576179 4 C s
275 -2.674140 10 C s 99 2.314727 4 C py
358 -2.186348 13 C s 68 2.085179 3 O s
272 1.818773 10 C px 361 -1.808694 13 C pz
54 -1.526506 2 C dxy 93 -1.484542 4 C s
Vector 358 Occ=0.000000D+00 E= 3.451382D+00
MO Center= 1.1D+00, 5.6D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 3.070305 13 C s 360 2.124536 13 C py
416 -2.047496 15 F s 97 1.897374 4 C s
184 -1.860305 7 C s 460 1.854379 16 C dxy
188 -1.484302 7 C s 354 1.276916 13 C s
329 -1.264598 12 F s 376 1.237942 13 C dyz
Vector 359 Occ=0.000000D+00 E= 3.455960D+00
MO Center= -2.1D-02, 2.2D-01, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.895768 7 C s 155 1.657556 6 F s
445 -1.632967 16 C s 99 1.624670 4 C py
416 -1.370656 15 F s 180 -1.293533 7 C s
286 -1.281012 10 C dxy 449 -1.281004 16 C s
275 1.265495 10 C s 198 -1.140760 7 C dxx
Vector 360 Occ=0.000000D+00 E= 3.479027D+00
MO Center= 8.2D-01, 4.1D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.663590 2 C s 534 -2.774990 20 H s
213 -2.140425 8 F s 449 -2.113907 16 C s
97 -1.984061 4 C s 441 1.921082 16 C s
464 1.835813 16 C dzz 416 -1.682448 15 F s
185 1.669476 7 C px 448 1.559148 16 C pz
Vector 361 Occ=0.000000D+00 E= 3.505666D+00
MO Center= -7.6D-01, -4.1D-01, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.583116 2 C s 43 3.269536 2 C s
10 -3.039725 1 O s 68 3.051105 3 O s
101 -2.822826 4 C s 40 2.628778 2 C px
55 2.536733 2 C dxz 98 2.536787 4 C px
271 2.224812 10 C s 184 -1.854758 7 C s
Vector 362 Occ=0.000000D+00 E= 3.511471D+00
MO Center= 6.3D-01, 1.5D-01, -5.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.117309 3 O s 10 -3.076910 1 O s
97 2.871100 4 C s 184 -2.640835 7 C s
42 -1.816073 2 C pz 461 1.798445 16 C dxz
362 -1.775257 13 C s 446 -1.744145 16 C px
43 1.543949 2 C s 55 1.276457 2 C dxz
Vector 363 Occ=0.000000D+00 E= 3.525495D+00
MO Center= 9.9D-01, 4.0D-01, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.751176 3 O s 101 3.044766 4 C s
10 -2.750266 1 O s 446 2.387113 16 C px
362 2.371170 13 C s 97 2.351527 4 C s
360 -2.315085 13 C py 42 -2.272616 2 C pz
184 -2.173412 7 C s 275 -2.183175 10 C s
Vector 364 Occ=0.000000D+00 E= 3.566119D+00
MO Center= -4.2D-01, -2.4D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 -2.788879 7 C px 68 2.702340 3 O s
359 -2.450292 13 C px 358 2.263100 13 C s
98 -2.078889 4 C px 10 -1.895485 1 O s
100 1.838252 4 C pz 387 -1.713928 14 F s
198 1.628641 7 C dxx 187 1.592304 7 C pz
Vector 365 Occ=0.000000D+00 E= 3.571494D+00
MO Center= 3.6D-01, 2.1D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.314891 13 C s 97 -3.586651 4 C s
362 2.999646 13 C s 188 -2.946822 7 C s
43 2.889175 2 C s 185 -2.720215 7 C px
101 -2.464094 4 C s 361 2.306518 13 C pz
98 -2.159728 4 C px 376 -1.983383 13 C dyz
Vector 366 Occ=0.000000D+00 E= 3.573608D+00
MO Center= 3.5D-01, -5.5D-02, 8.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 3.633541 13 C s 68 -3.293277 3 O s
271 3.307317 10 C s 39 3.270727 2 C s
449 -3.100208 16 C s 42 2.477820 2 C pz
98 2.486380 4 C px 97 -2.327055 4 C s
445 -2.213991 16 C s 100 1.657486 4 C pz
Vector 367 Occ=0.000000D+00 E= 3.599171D+00
MO Center= -8.2D-01, -3.8D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.520692 2 C s 68 -3.223296 3 O s
186 2.402921 7 C py 272 2.360403 10 C px
43 -2.031727 2 C s 275 1.857345 10 C s
358 -1.861433 13 C s 111 1.595703 4 C dxx
359 1.526618 13 C px 159 1.499465 6 F s
Vector 368 Occ=0.000000D+00 E= 3.608805D+00
MO Center= -8.5D-01, -3.2D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.979056 4 C s 68 5.714212 3 O s
39 -3.987951 2 C s 10 -3.136266 1 O s
42 -3.124809 2 C pz 275 -2.662941 10 C s
43 2.356561 2 C s 101 2.181159 4 C s
184 -2.128053 7 C s 54 1.643383 2 C dxy
Vector 369 Occ=0.000000D+00 E= 3.618917D+00
MO Center= -7.8D-01, -3.4D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.052005 4 C s 43 -3.604156 2 C s
10 -3.400100 1 O s 68 2.848659 3 O s
188 2.551932 7 C s 329 -1.941862 12 F s
273 1.877433 10 C py 42 -1.821756 2 C pz
187 1.698235 7 C pz 213 -1.661420 8 F s
Vector 370 Occ=0.000000D+00 E= 3.639297D+00
MO Center= -5.3D-01, -6.9D-01, 3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.759107 4 C s 271 -3.416898 10 C s
113 -2.856684 4 C dxz 275 -2.841900 10 C s
98 2.682230 4 C px 186 2.164718 7 C py
362 2.095113 13 C s 185 1.856227 7 C px
449 -1.854754 16 C s 242 1.620405 9 F s
Vector 371 Occ=0.000000D+00 E= 3.653974D+00
MO Center= 2.4D-01, 2.3D-01, 5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.659033 13 C s 184 -2.999922 7 C s
272 -2.844238 10 C px 39 2.800003 2 C s
273 -2.686613 10 C py 68 -2.556980 3 O s
97 -2.566287 4 C s 534 -2.174932 20 H s
287 2.050388 10 C dxz 361 2.028508 13 C pz
Vector 372 Occ=0.000000D+00 E= 3.662207D+00
MO Center= -2.1D-01, 3.7D-01, 9.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.311265 10 C dyz 10 2.257399 1 O s
374 1.781483 13 C dxz 187 1.671550 7 C pz
68 -1.514582 3 O s 43 1.432929 2 C s
242 1.435775 9 F s 38 1.272110 2 C pz
449 -1.257053 16 C s 126 -1.235428 5 F s
Vector 373 Occ=0.000000D+00 E= 3.683366D+00
MO Center= 2.7D-01, 2.1D-01, -6.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 5.788907 13 C s 449 -2.967955 16 C s
374 -2.076321 13 C dxz 304 -1.920814 11 F s
188 -1.849165 7 C s 277 -1.646943 10 C py
201 1.634813 7 C dyy 373 -1.606074 13 C dxy
288 -1.568118 10 C dyy 274 -1.544884 10 C pz
Vector 374 Occ=0.000000D+00 E= 3.704443D+00
MO Center= 1.1D+00, 5.8D-01, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 2.438515 16 C s 446 -2.298515 16 C px
97 -2.127796 4 C s 358 -2.112033 13 C s
503 -1.895785 18 F s 416 -1.813022 15 F s
374 -1.710636 13 C dxz 444 -1.651636 16 C pz
360 1.637542 13 C py 359 -1.597839 13 C px
Vector 375 Occ=0.000000D+00 E= 3.726304D+00
MO Center= -1.0D-01, -1.5D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -4.583703 13 C s 449 4.583951 16 C s
43 4.374596 2 C s 272 3.602591 10 C px
271 -3.394329 10 C s 101 -3.129381 4 C s
202 -2.760770 7 C dyz 184 2.651312 7 C s
10 2.554761 1 O s 39 -2.506285 2 C s
Vector 376 Occ=0.000000D+00 E= 3.729541D+00
MO Center= -2.1D-01, 9.5D-02, 1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.806216 10 C s 273 -3.765991 10 C py
101 -3.163776 4 C s 184 -3.028174 7 C s
275 2.771936 10 C s 362 -2.536139 13 C s
113 -2.453828 4 C dxz 186 -2.242362 7 C py
289 2.195903 10 C dyz 97 -2.089638 4 C s
Vector 377 Occ=0.000000D+00 E= 3.735110D+00
MO Center= 8.7D-01, 3.6D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -3.664440 13 C s 188 3.625608 7 C s
271 -3.397647 10 C s 101 3.356793 4 C s
474 -2.792823 17 F s 39 -2.724593 2 C s
97 2.639670 4 C s 359 -2.365226 13 C px
286 -2.308617 10 C dxy 373 2.200477 13 C dxy
Vector 378 Occ=0.000000D+00 E= 3.767036D+00
MO Center= -4.2D-01, -1.6D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.022659 10 C s 39 2.704186 2 C s
184 -2.699290 7 C s 449 2.373819 16 C s
43 -2.315902 2 C s 97 -2.108185 4 C s
199 2.117548 7 C dxy 186 -2.080690 7 C py
10 -1.877372 1 O s 534 -1.752948 20 H s
Vector 379 Occ=0.000000D+00 E= 3.777187D+00
MO Center= 8.1D-02, -1.7D-01, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.895490 7 C s 202 2.660573 7 C dyz
534 -2.637479 20 H s 186 2.586136 7 C py
445 -2.537017 16 C s 448 2.408011 16 C pz
242 -2.267832 9 F s 271 -2.004137 10 C s
374 -1.876920 13 C dxz 444 1.859974 16 C pz
Vector 380 Occ=0.000000D+00 E= 3.810806D+00
MO Center= -1.8D-01, 1.9D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 3.247253 10 C dyz 329 -3.058369 12 F s
184 2.980779 7 C s 300 2.900903 11 F s
68 2.332047 3 O s 203 -2.061349 7 C dzz
10 -1.957826 1 O s 42 -1.884721 2 C pz
270 1.768897 10 C pz 274 1.768905 10 C pz
Vector 381 Occ=0.000000D+00 E= 3.818204D+00
MO Center= -2.8D+00, -1.2D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.400322 4 C s 271 -1.906628 10 C s
449 1.777837 16 C s 358 -1.743184 13 C s
43 -1.535062 2 C s 362 -1.533016 13 C s
184 -1.032466 7 C s 189 -1.020016 7 C px
528 1.010154 19 H py 185 0.926712 7 C px
Vector 382 Occ=0.000000D+00 E= 3.892025D+00
MO Center= -1.2D+00, -3.3D-01, 2.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.551933 4 C s 39 4.373993 2 C s
271 3.059578 10 C s 286 2.408049 10 C dxy
112 2.203508 4 C dxy 68 -2.120007 3 O s
199 1.954669 7 C dxy 42 1.691741 2 C pz
272 -1.652165 10 C px 329 -1.569973 12 F s
Vector 383 Occ=0.000000D+00 E= 3.929922D+00
MO Center= 8.9D-02, -3.8D-02, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.607381 6 F s 99 2.371476 4 C py
200 -2.315014 7 C dxz 213 2.264062 8 F s
10 -2.114605 1 O s 445 2.111404 16 C s
97 2.084956 4 C s 387 -2.077695 14 F s
242 -1.889894 9 F s 503 -1.815697 18 F s
Vector 384 Occ=0.000000D+00 E= 4.006086D+00
MO Center= 1.7D+00, 7.9D-01, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 6.661022 13 C s 449 -3.728500 16 C s
416 3.530587 15 F s 188 -2.800729 7 C s
387 -2.805762 14 F s 503 2.740419 18 F s
185 1.745317 7 C px 184 1.705868 7 C s
213 -1.623204 8 F s 478 1.594553 17 F s
Vector 385 Occ=0.000000D+00 E= 4.037765D+00
MO Center= -2.5D-01, -2.1D-01, 4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.115966 5 F s 271 -2.930857 10 C s
155 -2.373985 6 F s 286 -2.245977 10 C dxy
275 1.826653 10 C s 290 1.516166 10 C dzz
101 -1.398725 4 C s 129 -1.386100 5 F pz
185 -1.331769 7 C px 213 -1.337815 8 F s
Vector 386 Occ=0.000000D+00 E= 4.056704D+00
MO Center= 2.4D+00, 9.0D-01, -4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 4.856728 18 F s 474 -3.583253 17 F s
387 2.940274 14 F s 184 1.802599 7 C s
416 -1.690641 15 F s 358 -1.630568 13 C s
445 -1.607323 16 C s 507 -1.370074 18 F s
275 -1.337715 10 C s 155 1.237243 6 F s
Vector 387 Occ=0.000000D+00 E= 4.082394D+00
MO Center= 1.7D+00, 4.3D-01, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 4.196243 13 C s 155 3.413701 6 F s
503 -2.927155 18 F s 449 -2.855376 16 C s
271 2.504693 10 C s 474 2.223374 17 F s
447 2.150508 16 C py 300 -2.139529 11 F s
446 1.994512 16 C px 329 1.726509 12 F s
Vector 388 Occ=0.000000D+00 E= 4.113790D+00
MO Center= -2.1D-01, -8.7D-01, 6.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.123588 6 F s 126 -3.399883 5 F s
101 3.330732 4 C s 275 -2.922649 10 C s
97 -2.553492 4 C s 184 -2.399407 7 C s
474 -2.364066 17 F s 362 2.340476 13 C s
213 2.231422 8 F s 329 -1.958632 12 F s
Vector 389 Occ=0.000000D+00 E= 4.131901D+00
MO Center= 1.5D+00, 2.6D-01, -4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 5.316084 18 F s 449 4.490174 16 C s
362 -4.085120 13 C s 474 4.098663 17 F s
242 -3.594101 9 F s 271 -3.041621 10 C s
213 2.526559 8 F s 358 2.226555 13 C s
275 -2.083300 10 C s 445 -1.876341 16 C s
Vector 390 Occ=0.000000D+00 E= 4.144988D+00
MO Center= -1.3D+00, -1.9D-02, 6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.043830 11 F s 126 -4.007627 5 F s
97 3.596094 4 C s 184 3.034292 7 C s
39 -2.869146 2 C s 101 -2.502311 4 C s
362 -2.256652 13 C s 474 2.069830 17 F s
271 -1.951033 10 C s 272 1.918977 10 C px
Vector 391 Occ=0.000000D+00 E= 4.153925D+00
MO Center= -6.3D-01, 4.2D-01, 5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.817194 11 F s 97 -3.977989 4 C s
184 3.471379 7 C s 101 -3.253701 4 C s
275 2.599290 10 C s 242 -2.522732 9 F s
329 -2.509261 12 F s 271 -2.386563 10 C s
416 2.131115 15 F s 272 1.868331 10 C px
Vector 392 Occ=0.000000D+00 E= 4.170520D+00
MO Center= -6.4D-01, -4.3D-01, 6.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.420789 4 C s 275 -4.435019 10 C s
184 4.302973 7 C s 126 4.029402 5 F s
155 2.696293 6 F s 474 -2.626485 17 F s
213 -2.498873 8 F s 97 -2.377260 4 C s
242 -2.335787 9 F s 387 -2.243052 14 F s
Vector 393 Occ=0.000000D+00 E= 4.188754D+00
MO Center= 8.6D-04, -1.6D-01, 1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.134389 8 F s 362 4.373506 13 C s
449 -3.615408 16 C s 242 -3.468298 9 F s
387 3.445353 14 F s 416 2.797165 15 F s
155 -2.107463 6 F s 329 -2.106083 12 F s
126 1.917781 5 F s 274 1.870645 10 C pz
Vector 394 Occ=0.000000D+00 E= 4.221218D+00
MO Center= 5.3D-01, 1.0D+00, 8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 6.525215 15 F s 97 4.385119 4 C s
126 -3.257513 5 F s 358 -2.923918 13 C s
387 -2.600642 14 F s 300 -2.450067 11 F s
101 2.041178 4 C s 184 -1.943064 7 C s
360 -1.885139 13 C py 329 1.835608 12 F s
Vector 395 Occ=0.000000D+00 E= 4.230143D+00
MO Center= -1.9D+00, -1.9D-01, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.070195 4 C s 39 -3.137482 2 C s
126 -2.617146 5 F s 68 2.143899 3 O s
416 -2.015697 15 F s 130 -1.937945 5 F s
100 1.844377 4 C pz 42 -1.729317 2 C pz
155 -1.580498 6 F s 387 1.449433 14 F s
Vector 396 Occ=0.000000D+00 E= 4.259912D+00
MO Center= -2.1D-02, 5.2D-03, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.832966 10 C s 242 5.481010 9 F s
329 -5.047626 12 F s 97 -4.100810 4 C s
474 3.213498 17 F s 184 -2.472838 7 C s
39 2.400984 2 C s 445 -2.090381 16 C s
267 -1.861405 10 C s 10 -1.738031 1 O s
Vector 397 Occ=0.000000D+00 E= 4.286587D+00
MO Center= 9.2D-01, 3.4D-01, -5.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -6.687524 14 F s 358 6.363096 13 C s
362 -6.317607 13 C s 271 -4.584781 10 C s
213 4.287089 8 F s 474 -3.072015 17 F s
188 2.940851 7 C s 101 -2.641837 4 C s
329 2.091279 12 F s 361 -2.097194 13 C pz
Vector 398 Occ=0.000000D+00 E= 4.295326D+00
MO Center= 1.4D+00, 8.2D-01, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.394715 4 C s 358 -4.332937 13 C s
329 4.201496 12 F s 271 -3.896117 10 C s
416 3.516464 15 F s 387 3.188677 14 F s
43 -3.019327 2 C s 362 2.821581 13 C s
503 2.318221 18 F s 126 2.188602 5 F s
Vector 399 Occ=0.000000D+00 E= 4.316685D+00
MO Center= -4.4D-02, 1.2D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 8.832263 13 C s 449 -5.176503 16 C s
300 4.183550 11 F s 97 4.131526 4 C s
329 3.642196 12 F s 188 -3.423887 7 C s
271 -3.225517 10 C s 275 2.303525 10 C s
416 2.299030 15 F s 213 -2.101486 8 F s
Vector 400 Occ=0.000000D+00 E= 4.325811D+00
MO Center= -3.5D-01, -6.7D-01, 3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.823591 7 C s 271 -7.191904 10 C s
155 -3.708171 6 F s 101 -3.489037 4 C s
449 -2.765291 16 C s 126 -2.526618 5 F s
43 2.511684 2 C s 387 2.453222 14 F s
242 -2.326820 9 F s 362 2.328776 13 C s
Vector 401 Occ=0.000000D+00 E= 4.340382D+00
MO Center= -4.1D-01, -3.8D-01, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.301743 4 C s 275 -6.787570 10 C s
155 2.899372 6 F s 43 -2.882015 2 C s
190 2.494012 7 C py 362 2.413458 13 C s
329 -2.393597 12 F s 159 -2.161195 6 F s
104 -2.011323 4 C pz 387 1.970546 14 F s
Vector 402 Occ=0.000000D+00 E= 4.359868D+00
MO Center= 1.0D+00, 7.7D-01, 4.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.501703 4 C s 362 9.868724 13 C s
275 -7.719280 10 C s 449 -5.575736 16 C s
43 -4.251815 2 C s 126 4.082720 5 F s
97 -3.647146 4 C s 416 3.415441 15 F s
155 2.627897 6 F s 213 2.462026 8 F s
Vector 403 Occ=0.000000D+00 E= 4.386726D+00
MO Center= -3.7D-01, -2.0D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.068589 7 C s 362 -6.093660 13 C s
275 5.732738 10 C s 97 -5.033565 4 C s
358 -4.844565 13 C s 300 3.588395 11 F s
184 2.863895 7 C s 304 -2.481804 11 F s
101 -2.393691 4 C s 246 -2.343847 9 F s
Vector 404 Occ=0.000000D+00 E= 4.392015D+00
MO Center= 4.2D-01, -9.7D-03, 3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.443016 10 C s 101 3.931869 4 C s
188 3.820946 7 C s 126 3.713387 5 F s
329 -3.684371 12 F s 449 -3.390003 16 C s
43 -3.266762 2 C s 304 -2.401594 11 F s
130 -2.349430 5 F s 445 -2.156775 16 C s
Vector 405 Occ=0.000000D+00 E= 4.409514D+00
MO Center= 3.9D-01, -2.8D-02, -1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.398927 8 F s 275 4.801745 10 C s
362 4.808687 13 C s 449 -4.221379 16 C s
184 -3.619425 7 C s 271 -3.615059 10 C s
329 3.428552 12 F s 387 3.045359 14 F s
391 -2.591698 14 F s 300 2.494080 11 F s
Vector 406 Occ=0.000000D+00 E= 4.444236D+00
MO Center= 6.4D-01, -3.2D-01, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -9.043942 13 C s 101 8.313233 4 C s
188 6.878768 7 C s 242 6.808444 9 F s
449 4.581048 16 C s 275 -4.304138 10 C s
126 3.670549 5 F s 190 3.302327 7 C py
184 -3.089021 7 C s 43 -2.939175 2 C s
Vector 407 Occ=0.000000D+00 E= 4.465934D+00
MO Center= 2.7D-01, 5.1D-01, 4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 6.916460 13 C s 329 5.713354 12 F s
449 -3.753767 16 C s 97 -3.389068 4 C s
333 -3.308525 12 F s 300 -3.013845 11 F s
213 -2.498465 8 F s 242 2.417419 9 F s
188 -2.332258 7 C s 275 2.066769 10 C s
Vector 408 Occ=0.000000D+00 E= 4.487210D+00
MO Center= 1.2D-03, 3.0D-02, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.754500 4 C s 10 -1.899888 1 O s
300 -1.901382 11 F s 155 -1.815057 6 F s
130 -1.600964 5 F s 272 -1.601988 10 C px
184 1.551195 7 C s 269 -1.490078 10 C py
182 -1.419398 7 C py 287 1.363229 10 C dxz
Vector 409 Occ=0.000000D+00 E= 4.908414D+00
MO Center= 2.8D+00, 9.2D-01, 1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 6.177407 16 C s 362 -4.945308 13 C s
358 2.604384 13 C s 387 -1.666584 14 F s
535 -1.617825 20 H s 444 -1.421465 16 C pz
539 -1.203970 20 H pz 188 1.161323 7 C s
445 -1.058530 16 C s 450 -1.045439 16 C px
Vector 410 Occ=0.000000D+00 E= 4.996076D+00
MO Center= -3.5D+00, -3.6D-01, 5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 5.030963 13 C s 275 -4.538634 10 C s
101 3.916369 4 C s 188 -3.224623 7 C s
184 1.877989 7 C s 276 -1.707251 10 C px
189 1.636832 7 C px 449 -1.393237 16 C s
66 -1.269142 3 O py 278 1.078923 10 C pz
Vector 411 Occ=0.000000D+00 E= 5.068226D+00
MO Center= -3.0D+00, -1.0D+00, -7.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.551342 10 C s 101 -2.373905 4 C s
97 2.237763 4 C s 39 -1.732546 2 C s
68 1.412259 3 O s 8 -1.353472 1 O py
184 -1.330040 7 C s 358 -1.174480 13 C s
4 1.058683 1 O py 12 0.959216 1 O py
Vector 412 Occ=0.000000D+00 E= 5.222443D+00
MO Center= -2.8D+00, -1.2D+00, -9.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.468757 2 C s 40 2.277456 2 C px
362 2.179331 13 C s 68 2.030303 3 O s
10 -1.868783 1 O s 72 1.708873 3 O s
7 1.579557 1 O px 55 1.449570 2 C dxz
190 -1.258644 7 C py 275 1.213965 10 C s
Vector 413 Occ=0.000000D+00 E= 5.596414D+00
MO Center= -3.3D+00, -3.7D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.825881 2 C s 65 1.698949 3 O px
35 -1.689132 2 C s 42 1.418365 2 C pz
58 -1.345575 2 C dzz 10 1.198317 1 O s
61 -1.104392 3 O px 275 -1.016618 10 C s
524 -1.016851 19 H s 72 -0.999681 3 O s
Vector 414 Occ=0.000000D+00 E= 5.967193D+00
MO Center= -3.2D+00, -5.9D-01, 3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.537824 2 C s 35 -1.700183 2 C s
97 1.697284 4 C s 101 1.566613 4 C s
67 -1.528451 3 O pz 275 -1.374038 10 C s
9 1.216261 1 O pz 14 -1.091023 1 O s
126 -1.089083 5 F s 10 -1.066974 1 O s
Vector 415 Occ=0.000000D+00 E= 6.309014D+00
MO Center= -3.5D-01, -1.2D-01, -9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.994460 4 C s 362 -1.798563 13 C s
38 -1.300437 2 C pz 449 1.294326 16 C s
275 -1.254744 10 C s 188 1.244638 7 C s
43 -1.087900 2 C s 9 -0.953469 1 O pz
445 0.921281 16 C s 10 -0.864046 1 O s
Vector 416 Occ=0.000000D+00 E= 6.320089D+00
MO Center= -4.0D-02, -2.0D-01, -4.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.530168 10 C s 38 1.007790 2 C pz
445 0.966875 16 C s 184 -0.912795 7 C s
9 0.791663 1 O pz 186 -0.792911 7 C py
58 -0.768899 2 C dzz 97 0.696990 4 C s
274 -0.675872 10 C pz 190 0.672323 7 C py
Vector 417 Occ=0.000000D+00 E= 6.328823D+00
MO Center= 1.7D+00, 9.2D-01, -5.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.733248 10 C s 101 2.706375 4 C s
445 2.023902 16 C s 362 1.611136 13 C s
189 1.252055 7 C px 184 1.218114 7 C s
188 -1.092573 7 C s 358 -0.994579 13 C s
190 0.941656 7 C py 478 -0.926364 17 F s
Vector 418 Occ=0.000000D+00 E= 6.338974D+00
MO Center= 1.3D+00, 7.6D-01, -3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -2.783591 13 C s 188 2.645082 7 C s
275 1.562518 10 C s 363 1.405193 13 C px
445 0.915655 16 C s 277 0.794997 10 C py
278 -0.787450 10 C pz 39 -0.776821 2 C s
189 -0.691324 7 C px 364 0.648914 13 C py
Vector 419 Occ=0.000000D+00 E= 6.340603D+00
MO Center= 8.1D-01, 6.3D-02, -9.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.920512 10 C s 101 -1.884344 4 C s
445 1.723935 16 C s 363 1.045651 13 C px
99 -0.960763 4 C py 184 -0.905577 7 C s
38 -0.870210 2 C pz 507 -0.864964 18 F s
473 -0.820637 17 F pz 333 -0.758603 12 F s
Vector 420 Occ=0.000000D+00 E= 6.354891D+00
MO Center= -2.2D-01, -1.0D+00, -6.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 3.411656 13 C s 188 -1.962692 7 C s
445 -1.217949 16 C s 275 -1.172726 10 C s
449 -1.034149 16 C s 38 0.914552 2 C pz
97 0.910646 4 C s 100 0.878297 4 C pz
130 -0.874704 5 F s 276 -0.823019 10 C px
Vector 421 Occ=0.000000D+00 E= 6.373775D+00
MO Center= 6.0D-01, 6.1D-02, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 4.798326 13 C s 188 -3.380441 7 C s
101 -2.019245 4 C s 276 -1.891616 10 C px
277 -1.771440 10 C py 449 -1.649319 16 C s
97 1.195968 4 C s 358 -1.187824 13 C s
272 1.095579 10 C px 43 1.014686 2 C s
Vector 422 Occ=0.000000D+00 E= 6.378600D+00
MO Center= 1.5D-01, -5.3D-01, -1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.217683 4 C s 43 -3.398597 2 C s
188 3.068749 7 C s 275 -3.073941 10 C s
362 -2.195141 13 C s 277 1.788955 10 C py
190 1.774799 7 C py 184 -1.467188 7 C s
271 1.404768 10 C s 104 -1.342758 4 C pz
Vector 423 Occ=0.000000D+00 E= 6.383985D+00
MO Center= 2.2D+00, 9.1D-01, -6.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.580194 2 C s 188 -1.430390 7 C s
445 1.010724 16 C s 275 -0.939938 10 C s
361 -0.934019 13 C pz 102 0.906194 4 C px
362 0.828660 13 C s 304 0.809980 11 F s
271 0.800749 10 C s 272 0.793226 10 C px
Vector 424 Occ=0.000000D+00 E= 6.392058D+00
MO Center= 7.8D-01, 8.9D-01, -3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.689151 10 C s 101 -3.011453 4 C s
189 -1.881921 7 C px 362 -1.385871 13 C s
188 1.377295 7 C s 278 -1.205233 10 C pz
445 1.159144 16 C s 391 -1.121503 14 F s
360 1.111652 13 C py 415 -1.051757 15 F pz
Vector 425 Occ=0.000000D+00 E= 6.406550D+00
MO Center= -2.4D-01, -9.3D-01, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.569180 13 C s 449 -2.008752 16 C s
97 1.953213 4 C s 130 -1.197163 5 F s
101 1.135269 4 C s 100 0.967047 4 C pz
445 0.942718 16 C s 38 0.912611 2 C pz
358 -0.911433 13 C s 246 -0.886227 9 F s
Vector 426 Occ=0.000000D+00 E= 6.416037D+00
MO Center= 7.5D-01, 6.4D-01, -3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.132013 2 C s 358 -1.853814 13 C s
277 1.592217 10 C py 275 -1.094810 10 C s
449 -1.098618 16 C s 271 0.839083 10 C s
130 0.831587 5 F s 100 -0.793277 4 C pz
102 0.762551 4 C px 188 -0.756308 7 C s
Vector 427 Occ=0.000000D+00 E= 6.432944D+00
MO Center= 3.4D-01, -9.6D-02, 4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 1.766676 16 C s 184 -1.573921 7 C s
101 1.489911 4 C s 39 -1.477456 2 C s
275 -1.160311 10 C s 246 1.027217 9 F s
97 1.013857 4 C s 271 0.899475 10 C s
276 0.903024 10 C px 277 0.888824 10 C py
Vector 428 Occ=0.000000D+00 E= 6.438678D+00
MO Center= 7.3D-02, 3.2D-01, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -2.195641 13 C s 271 2.028989 10 C s
449 -1.469111 16 C s 277 1.295907 10 C py
362 -1.260636 13 C s 43 1.217629 2 C s
97 1.091743 4 C s 445 -1.035413 16 C s
391 1.009138 14 F s 276 0.999498 10 C px
Vector 429 Occ=0.000000D+00 E= 6.455183D+00
MO Center= 4.0D-01, 1.4D-01, 5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 2.562849 16 C s 362 -1.299569 13 C s
363 -1.084390 13 C px 277 -0.951841 10 C py
43 -0.926808 2 C s 358 0.830260 13 C s
101 -0.795260 4 C s 39 -0.676133 2 C s
445 -0.651950 16 C s 326 0.637218 12 F px
Vector 430 Occ=0.000000D+00 E= 6.466369D+00
MO Center= -4.7D-01, -4.5D-01, -7.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.571757 4 C s 449 3.404215 16 C s
362 -3.099783 13 C s 184 -2.939130 7 C s
275 -2.926820 10 C s 101 2.080919 4 C s
333 1.495877 12 F s 272 1.221687 10 C px
42 -1.151628 2 C pz 271 -1.136858 10 C s
Vector 431 Occ=0.000000D+00 E= 6.489503D+00
MO Center= -1.4D-01, -7.5D-02, 4.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.878648 13 C s 449 -2.161350 16 C s
43 -1.913782 2 C s 271 1.668723 10 C s
102 -1.551595 4 C px 101 1.358070 4 C s
190 -1.131695 7 C py 123 0.954686 5 F px
363 0.952465 13 C px 246 0.938648 9 F s
Vector 432 Occ=0.000000D+00 E= 6.501958D+00
MO Center= 2.2D-01, 7.6D-01, -1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.550922 13 C s 449 -2.375186 16 C s
101 -2.161002 4 C s 43 1.688142 2 C s
184 -1.597605 7 C s 275 1.458355 10 C s
272 -1.415868 10 C px 363 1.398292 13 C px
188 -1.298910 7 C s 304 -1.190599 11 F s
Vector 433 Occ=0.000000D+00 E= 6.513708D+00
MO Center= 7.0D-01, -1.9D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.787967 4 C s 362 -2.659442 13 C s
271 -2.381698 10 C s 333 1.837753 12 F s
449 1.748452 16 C s 274 -1.553547 10 C pz
101 -1.348729 4 C s 329 1.345982 12 F s
445 -1.280761 16 C s 358 -1.240559 13 C s
Vector 434 Occ=0.000000D+00 E= 6.547304D+00
MO Center= 1.0D+00, 3.6D-01, 8.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 3.016579 13 C s 97 -2.450919 4 C s
358 2.255079 13 C s 101 -2.163293 4 C s
275 2.138911 10 C s 184 1.927299 7 C s
445 1.935337 16 C s 277 -1.399998 10 C py
391 -1.371306 14 F s 271 1.349786 10 C s
Vector 435 Occ=0.000000D+00 E= 6.562600D+00
MO Center= -5.2D-01, -3.7D-02, 5.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.031945 4 C s 97 4.197641 4 C s
275 -4.058068 10 C s 43 -2.444837 2 C s
271 2.416205 10 C s 362 2.195064 13 C s
190 1.913488 7 C py 39 -1.865144 2 C s
42 -1.700069 2 C pz 246 -1.654627 9 F s
Vector 436 Occ=0.000000D+00 E= 6.576476D+00
MO Center= 3.2D-01, 1.1D+00, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 4.791536 13 C s 358 4.548208 13 C s
275 -4.019617 10 C s 101 3.968176 4 C s
271 -3.634011 10 C s 97 2.706409 4 C s
188 -2.374799 7 C s 449 -1.610579 16 C s
39 -1.311364 2 C s 354 -1.276200 13 C s
Vector 437 Occ=0.000000D+00 E= 6.580394D+00
MO Center= 1.3D+00, -1.2D-01, -4.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 -3.657829 16 C s 275 3.611347 10 C s
101 -3.192406 4 C s 184 3.138384 7 C s
358 3.002473 13 C s 97 -2.298490 4 C s
449 -1.553825 16 C s 362 1.541987 13 C s
190 -1.426293 7 C py 189 -1.252554 7 C px
Vector 438 Occ=0.000000D+00 E= 6.609881D+00
MO Center= 5.8D-01, -5.8D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -4.354116 13 C s 188 3.969757 7 C s
275 3.017797 10 C s 189 -2.429051 7 C px
449 2.378357 16 C s 97 2.240136 4 C s
43 -2.070275 2 C s 185 1.972956 7 C px
272 -1.857132 10 C px 445 1.738861 16 C s
Vector 439 Occ=0.000000D+00 E= 6.616143D+00
MO Center= -9.1D-03, 1.1D-03, 3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.828645 10 C s 449 -4.445481 16 C s
362 4.329698 13 C s 101 2.932160 4 C s
43 -2.244060 2 C s 97 1.898510 4 C s
184 -1.715168 7 C s 304 -1.633102 11 F s
329 -1.637698 12 F s 39 1.540800 2 C s
Vector 440 Occ=0.000000D+00 E= 6.644472D+00
MO Center= -1.2D-01, -2.9D-01, -8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.944985 4 C s 184 5.611896 7 C s
362 -4.959314 13 C s 188 4.438076 7 C s
275 -4.459598 10 C s 271 -3.773520 10 C s
358 -3.587064 13 C s 97 3.452488 4 C s
277 2.579929 10 C py 190 2.513482 7 C py
Vector 441 Occ=0.000000D+00 E= 6.760414D+00
MO Center= -2.7D+00, -9.3D-01, -4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.788195 10 C s 101 -1.420379 4 C s
275 1.367270 10 C s 184 -1.188057 7 C s
19 -1.018473 1 O dxy 189 -0.717656 7 C px
267 -0.682459 10 C s 80 0.674428 3 O dyz
190 -0.632244 7 C py 21 0.598893 1 O dyy
Vector 442 Occ=0.000000D+00 E= 6.780485D+00
MO Center= -6.0D-01, -7.5D-01, 4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.309621 4 C s 275 -1.780254 10 C s
184 -1.187413 7 C s 101 1.115057 4 C s
188 -1.090167 7 C s 362 1.008897 13 C s
43 0.849270 2 C s 125 -0.843063 5 F pz
153 -0.797879 6 F py 103 0.757226 4 C py
Vector 443 Occ=0.000000D+00 E= 6.794906D+00
MO Center= 1.9D+00, 6.4D-01, -5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.299016 10 C s 271 2.079484 10 C s
188 1.671713 7 C s 362 -1.236782 13 C s
101 -1.139875 4 C s 189 -1.034046 7 C px
472 -0.987752 17 F py 267 -0.900635 10 C s
358 0.867650 13 C s 445 -0.817863 16 C s
Vector 444 Occ=0.000000D+00 E= 6.822431D+00
MO Center= 2.0D-01, 1.2D-01, 2.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.357360 4 C s 272 -1.489195 10 C px
358 -1.441855 13 C s 274 -1.297304 10 C pz
275 -1.294123 10 C s 445 1.248326 16 C s
185 1.190041 7 C px 97 1.144807 4 C s
188 1.113766 7 C s 329 1.108377 12 F s
Vector 445 Occ=0.000000D+00 E= 6.830248D+00
MO Center= -2.5D+00, -3.0D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.572835 2 C s 271 -1.429911 10 C s
43 1.107245 2 C s 42 0.881527 2 C pz
77 0.831549 3 O dxy 358 0.819098 13 C s
80 0.804295 3 O dyz 68 -0.780957 3 O s
101 -0.732196 4 C s 22 0.701024 1 O dyz
Vector 446 Occ=0.000000D+00 E= 6.853710D+00
MO Center= -9.9D-01, -2.6D-01, -6.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.502666 4 C s 101 2.254693 4 C s
275 -2.238332 10 C s 271 -1.587623 10 C s
445 1.345116 16 C s 184 -1.134594 7 C s
358 -1.117225 13 C s 93 -1.098562 4 C s
189 0.985800 7 C px 19 -0.946466 1 O dxy
Vector 447 Occ=0.000000D+00 E= 6.859011D+00
MO Center= -1.9D+00, -4.9D-01, 1.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.283538 7 C s 362 -1.093337 13 C s
19 0.995743 1 O dxy 100 0.792494 4 C pz
42 -0.787708 2 C pz 77 0.775884 3 O dxy
97 -0.724558 4 C s 276 0.715570 10 C px
39 0.676383 2 C s 126 -0.656732 5 F s
Vector 448 Occ=0.000000D+00 E= 6.932972D+00
MO Center= -1.2D-01, 2.4D-01, -5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.764559 10 C s 358 -1.528446 13 C s
97 -1.163615 4 C s 362 1.074928 13 C s
101 -1.037080 4 C s 190 -0.916584 7 C py
273 -0.895245 10 C py 275 0.857065 10 C s
290 -0.804895 10 C dzz 188 -0.783601 7 C s
Vector 449 Occ=0.000000D+00 E= 6.971457D+00
MO Center= -3.0D+00, -5.1D-01, 3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.632326 7 C s 271 -1.509946 10 C s
80 -0.949613 3 O dyz 97 0.830583 4 C s
78 -0.722813 3 O dxz 86 0.688633 3 O dyz
101 0.648140 4 C s 79 -0.640263 3 O dyy
246 -0.568409 9 F s 362 -0.559336 13 C s
Vector 450 Occ=0.000000D+00 E= 7.072636D+00
MO Center= -3.0D+00, -9.9D-01, -5.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.752912 7 C s 22 -1.158148 1 O dyz
275 1.115876 10 C s 28 0.907724 1 O dyz
188 0.892548 7 C s 57 0.860202 2 C dyz
20 -0.728042 1 O dxz 362 -0.723476 13 C s
55 0.700804 2 C dxz 43 -0.687791 2 C s
Vector 451 Occ=0.000000D+00 E= 7.162192D+00
MO Center= -3.0D+00, -8.9D-01, -2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.754098 2 C dzz 101 1.689595 4 C s
10 -1.531788 1 O s 55 1.362345 2 C dxz
188 1.303325 7 C s 184 1.201450 7 C s
362 -1.187696 13 C s 22 1.020960 1 O dyz
39 -0.995983 2 C s 28 -0.944477 1 O dyz
Vector 452 Occ=0.000000D+00 E= 7.202627D+00
MO Center= -3.3D+00, -6.4D-01, 6.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.993640 3 O s 10 -3.855760 1 O s
42 -3.557131 2 C pz 97 2.940509 4 C s
69 1.701910 3 O px 39 -1.668138 2 C s
14 -1.645665 1 O s 101 1.449100 4 C s
13 -1.280328 1 O pz 41 -1.276922 2 C py
Vector 453 Occ=0.000000D+00 E= 7.263581D+00
MO Center= -3.1D+00, -8.4D-01, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.143891 3 O s 10 3.934837 1 O s
101 -3.061677 4 C s 43 2.511266 2 C s
58 -2.427433 2 C dzz 13 1.815731 1 O pz
72 -1.737482 3 O s 524 -1.668732 19 H s
275 1.600759 10 C s 35 -1.583510 2 C s
Vector 454 Occ=0.000000D+00 E= 7.341511D+00
MO Center= -3.5D+00, -4.2D-01, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.992418 3 O pz 97 1.815560 4 C s
53 1.778726 2 C dxx 68 -1.782342 3 O s
84 1.722638 3 O dxz 271 -1.657190 10 C s
10 -1.637216 1 O s 39 -1.606902 2 C s
78 -1.527670 3 O dxz 40 -1.479107 2 C px
Vector 455 Occ=0.000000D+00 E= 7.454023D+00
MO Center= -3.5D+00, -4.0D-01, 4.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.816243 3 O s 524 -1.666997 19 H s
55 -1.569732 2 C dxz 362 1.521772 13 C s
101 1.285828 4 C s 275 -1.233011 10 C s
97 1.153899 4 C s 71 1.104599 3 O pz
57 1.028534 2 C dyz 72 -0.972835 3 O s
Vector 456 Occ=0.000000D+00 E= 8.684231D+00
MO Center= 4.6D-01, 8.0D-01, -6.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.398176 10 C s 358 -8.808362 13 C s
184 -3.463314 7 C s 285 -2.961856 10 C dxx
97 -2.940839 4 C s 290 -2.947190 10 C dzz
288 -2.915621 10 C dyy 267 2.858400 10 C s
354 -2.445569 13 C s 362 2.364827 13 C s
Vector 457 Occ=0.000000D+00 E= 8.686785D+00
MO Center= 3.1D-01, -3.5D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.358469 7 C s 97 -8.404785 4 C s
445 6.600483 16 C s 358 -3.691481 13 C s
271 -3.661172 10 C s 198 -2.442517 7 C dxx
203 -2.422680 7 C dzz 201 -2.359708 7 C dyy
441 2.267157 16 C s 93 -2.226902 4 C s
Vector 458 Occ=0.000000D+00 E= 8.707756D+00
MO Center= 9.0D-01, 1.1D-01, -5.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 9.522927 16 C s 97 8.733812 4 C s
358 -6.436250 13 C s 362 -3.256415 13 C s
184 -3.239677 7 C s 441 3.046311 16 C s
464 -2.525628 16 C dzz 93 2.460319 4 C s
39 -2.444478 2 C s 462 -2.383003 16 C dyy
Vector 459 Occ=0.000000D+00 E= 8.734159D+00
MO Center= 3.8D-01, -6.4D-02, -8.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.019600 7 C s 358 -5.731995 13 C s
97 5.535206 4 C s 445 -4.239893 16 C s
39 -3.890825 2 C s 271 -3.528496 10 C s
441 -2.737317 16 C s 180 2.346791 7 C s
354 -2.112702 13 C s 198 -2.084423 7 C dxx
Vector 460 Occ=0.000000D+00 E= 8.780036D+00
MO Center= 3.0D-01, 3.0D-01, 1.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.258834 10 C s 358 5.279918 13 C s
184 5.224091 7 C s 267 3.067157 10 C s
354 2.708271 13 C s 180 2.486444 7 C s
39 -2.255560 2 C s 97 2.160329 4 C s
290 -2.036133 10 C dzz 285 -2.000878 10 C dxx
Vector 461 Occ=0.000000D+00 E= 8.827260D+00
MO Center= -2.4D+00, -9.7D-01, 9.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.461246 2 C s 35 5.189790 2 C s
97 4.488621 4 C s 52 -2.901268 2 C dzz
47 -2.855625 2 C dxx 58 -2.858276 2 C dzz
50 -2.838209 2 C dyy 56 -2.720361 2 C dyy
53 -2.644106 2 C dxx 14 -1.648068 1 O s
Vector 462 Occ=0.000000D+00 E= 8.998491D+00
MO Center= 6.2D-01, 2.2D-01, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.957256 13 C s 396 0.859867 14 F dxy
426 0.752543 15 F dxz 39 0.562520 2 C s
225 0.530017 8 F dyz 254 0.484360 9 F dyz
223 0.476617 8 F dxz 445 -0.463466 16 C s
250 0.451389 9 F dxx 184 -0.423927 7 C s
Vector 463 Occ=0.000000D+00 E= 9.014071D+00
MO Center= 7.4D-03, 7.4D-01, 4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.500733 13 C s 97 -0.866371 4 C s
39 0.815368 2 C s 184 0.813077 7 C s
312 0.750236 11 F dyz 271 -0.592521 10 C s
337 0.530920 12 F dxx 10 -0.518354 1 O s
362 0.517273 13 C s 341 0.505888 12 F dyz
Vector 464 Occ=0.000000D+00 E= 9.020184D+00
MO Center= 1.2D+00, 4.1D-01, -4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.183123 4 C s 362 0.918882 13 C s
275 -0.752886 10 C s 184 0.715947 7 C s
43 -0.688362 2 C s 97 0.663334 4 C s
426 -0.538357 15 F dxz 515 0.495172 18 F dyz
39 -0.487830 2 C s 512 0.484934 18 F dxy
Vector 465 Occ=0.000000D+00 E= 9.024025D+00
MO Center= -2.5D-01, -8.3D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.945318 6 F dxz 271 0.907160 10 C s
358 0.887288 13 C s 135 0.841230 5 F dxy
362 0.711767 13 C s 449 -0.609951 16 C s
43 -0.522398 2 C s 223 0.474017 8 F dxz
171 -0.462271 6 F dxz 68 0.448663 3 O s
Vector 466 Occ=0.000000D+00 E= 9.030829D+00
MO Center= 2.4D+00, 1.0D+00, -8.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.181937 7 C s 512 0.964351 18 F dxy
445 0.856458 16 C s 515 0.591403 18 F dyz
275 0.585214 10 C s 396 0.571335 14 F dxy
188 0.514525 7 C s 486 0.507752 17 F dyz
217 -0.503178 8 F s 185 0.467955 7 C px
Vector 467 Occ=0.000000D+00 E= 9.039277D+00
MO Center= 2.7D-01, 3.6D-01, -4.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.193632 7 C s 97 -1.468020 4 C s
271 -1.012048 10 C s 165 -0.791193 6 F dxz
39 -0.768085 2 C s 445 -0.739204 16 C s
135 -0.718671 5 F dxy 304 0.569279 11 F s
93 0.555097 4 C s 273 0.536682 10 C py
Vector 468 Occ=0.000000D+00 E= 9.054951D+00
MO Center= -2.6D-01, -1.1D+00, 5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 1.375977 16 C s 358 -0.759291 13 C s
251 -0.578727 9 F dxy 163 -0.529736 6 F dxx
168 0.516362 6 F dzz 225 -0.464201 8 F dyz
184 0.455872 7 C s 97 -0.452274 4 C s
217 -0.448046 8 F s 246 0.439474 9 F s
Vector 469 Occ=0.000000D+00 E= 9.070918D+00
MO Center= 5.6D-01, 4.1D-01, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.361648 10 C s 338 0.861702 12 F dxy
445 -0.801660 16 C s 362 -0.789258 13 C s
68 0.750143 3 O s 97 -0.739246 4 C s
10 -0.723170 1 O s 42 -0.725317 2 C pz
484 0.683077 17 F dxz 312 0.646929 11 F dyz
Vector 470 Occ=0.000000D+00 E= 9.080978D+00
MO Center= 1.8D+00, 9.4D-01, -5.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.831654 7 C s 445 1.154628 16 C s
275 0.921699 10 C s 513 0.787737 18 F dxz
267 0.674847 10 C s 515 -0.663433 18 F dyz
426 0.587803 15 F dxz 484 -0.553182 17 F dxz
246 -0.548160 9 F s 43 -0.463592 2 C s
Vector 471 Occ=0.000000D+00 E= 9.095380D+00
MO Center= 6.8D-02, -3.6D-01, -5.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.343064 10 C s 184 1.253169 7 C s
39 -1.128157 2 C s 251 0.925896 9 F dxy
188 -0.651327 7 C s 362 0.573610 13 C s
43 0.561206 2 C s 445 -0.525695 16 C s
186 0.497032 7 C py 257 -0.481329 9 F dxy
Vector 472 Occ=0.000000D+00 E= 9.117649D+00
MO Center= 8.4D-01, 6.1D-01, -4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.865719 4 C s 362 0.822068 13 C s
428 -0.746957 15 F dyz 445 -0.735246 16 C s
399 0.647068 14 F dyz 484 0.628024 17 F dxz
358 0.620149 13 C s 188 -0.588155 7 C s
251 0.568318 9 F dxy 513 0.487278 18 F dxz
Vector 473 Occ=0.000000D+00 E= 9.121283D+00
MO Center= 5.7D-01, 6.7D-03, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.859107 13 C s 97 -1.456104 4 C s
184 -1.325560 7 C s 354 -1.095258 13 C s
101 -0.875947 4 C s 338 0.697193 12 F dxy
225 0.649333 8 F dyz 222 -0.643021 8 F dxy
93 0.619182 4 C s 445 -0.575937 16 C s
Vector 474 Occ=0.000000D+00 E= 9.130624D+00
MO Center= 1.2D+00, 6.9D-01, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.970145 7 C s 513 -0.655194 18 F dxz
426 0.584904 15 F dxz 339 0.554813 12 F dxz
515 0.547846 18 F dyz 362 0.527366 13 C s
449 -0.514899 16 C s 484 -0.497479 17 F dxz
187 -0.395974 7 C pz 267 0.378158 10 C s
Vector 475 Occ=0.000000D+00 E= 9.131989D+00
MO Center= 1.2D-01, -2.7D-01, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.957022 7 C s 358 1.305842 13 C s
271 -1.011649 10 C s 97 -0.778238 4 C s
101 -0.619313 4 C s 354 -0.569948 13 C s
275 0.532522 10 C s 312 0.486559 11 F dyz
163 0.417472 6 F dxx 399 0.416457 14 F dyz
Vector 476 Occ=0.000000D+00 E= 9.143545D+00
MO Center= 2.7D-01, 3.8D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.282877 4 C s 358 -1.147975 13 C s
97 1.043997 4 C s 184 -0.939907 7 C s
275 -0.938124 10 C s 180 0.875568 7 C s
68 0.834652 3 O s 39 -0.752784 2 C s
42 -0.620591 2 C pz 484 -0.617085 17 F dxz
Vector 477 Occ=0.000000D+00 E= 9.147395D+00
MO Center= 1.5D+00, 3.1D-01, -4.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 1.525667 16 C s 184 -0.652866 7 C s
399 0.594474 14 F dyz 464 -0.545720 16 C dzz
478 -0.525244 17 F s 68 -0.473069 3 O s
97 -0.474365 4 C s 514 0.466924 18 F dyy
484 -0.435195 17 F dxz 441 -0.422171 16 C s
Vector 478 Occ=0.000000D+00 E= 9.154856D+00
MO Center= 7.8D-01, 8.4D-02, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 2.036240 13 C s 445 -1.300657 16 C s
184 -1.143134 7 C s 43 -1.072620 2 C s
97 0.933701 4 C s 180 0.761964 7 C s
441 0.733684 16 C s 271 0.708541 10 C s
135 -0.653684 5 F dxy 354 -0.615475 13 C s
Vector 479 Occ=0.000000D+00 E= 9.163766D+00
MO Center= -4.0D-01, -6.6D-01, 8.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.618161 4 C s 138 -0.952954 5 F dyz
358 0.957683 13 C s 99 0.920733 4 C py
167 0.846949 6 F dyz 39 -0.777249 2 C s
275 -0.675988 10 C s 101 0.657459 4 C s
35 0.618746 2 C s 354 -0.528537 13 C s
Vector 480 Occ=0.000000D+00 E= 9.169800D+00
MO Center= 3.7D-01, -6.0D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.293031 10 C s 184 -1.212572 7 C s
186 -0.783335 7 C py 358 0.753615 13 C s
187 0.730392 7 C pz 275 0.724584 10 C s
242 0.720390 9 F s 267 -0.630844 10 C s
445 -0.627707 16 C s 252 0.533172 9 F dxz
Vector 481 Occ=0.000000D+00 E= 9.173268D+00
MO Center= 5.8D-01, -2.6D-02, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.220126 10 C s 97 -1.759995 4 C s
358 -1.196395 13 C s 267 -0.980928 10 C s
39 0.805020 2 C s 304 -0.727248 11 F s
35 -0.696353 2 C s 68 -0.685350 3 O s
184 -0.604426 7 C s 274 -0.581573 10 C pz
Vector 482 Occ=0.000000D+00 E= 9.183346D+00
MO Center= 2.3D-03, -5.3D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.858486 7 C s 271 1.837316 10 C s
358 1.669616 13 C s 304 -0.794863 11 F s
445 -0.765963 16 C s 99 -0.738663 4 C py
188 0.725793 7 C s 251 0.718638 9 F dxy
217 -0.714613 8 F s 135 0.705030 5 F dxy
Vector 483 Occ=0.000000D+00 E= 9.199022D+00
MO Center= 1.4D+00, 8.7D-01, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.638531 10 C s 184 -2.201036 7 C s
267 -1.392482 10 C s 362 1.295707 13 C s
358 -0.872495 13 C s 288 -0.787859 10 C dyy
290 -0.700474 10 C dzz 188 -0.654474 7 C s
396 0.656592 14 F dxy 274 -0.606563 10 C pz
Vector 484 Occ=0.000000D+00 E= 9.204013D+00
MO Center= 4.9D-01, 3.4D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.308124 10 C s 187 -0.982325 7 C pz
271 0.930440 10 C s 101 -0.865786 4 C s
360 0.822748 13 C py 361 0.793141 13 C pz
428 -0.744384 15 F dyz 338 0.661322 12 F dxy
188 0.651136 7 C s 416 -0.584178 15 F s
Vector 485 Occ=0.000000D+00 E= 9.215802D+00
MO Center= 8.7D-02, 1.2D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.285509 4 C s 271 -2.283244 10 C s
445 1.448673 16 C s 358 1.400520 13 C s
329 0.983327 12 F s 267 0.870595 10 C s
274 -0.869098 10 C pz 310 -0.849563 11 F dxz
272 -0.829851 10 C px 184 -0.781391 7 C s
Vector 486 Occ=0.000000D+00 E= 9.223527D+00
MO Center= 2.4D-01, 8.2D-02, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.944674 7 C s 271 -1.314027 10 C s
180 -1.214346 7 C s 213 -0.859440 8 F s
187 0.809775 7 C pz 203 -0.669382 7 C dzz
198 -0.662009 7 C dxx 201 -0.641786 7 C dyy
484 -0.621052 17 F dxz 416 -0.596791 15 F s
Vector 487 Occ=0.000000D+00 E= 9.303334D+00
MO Center= 1.5D+00, 1.1D+00, -5.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.861678 13 C s 425 0.950028 15 F dxy
483 -0.858529 17 F dxy 271 -0.658361 10 C s
184 0.632435 7 C s 272 -0.608102 10 C px
431 -0.594129 15 F dxy 354 -0.543334 13 C s
489 0.517403 17 F dxy 396 -0.514748 14 F dxy
Vector 488 Occ=0.000000D+00 E= 9.304051D+00
MO Center= 7.6D-02, -6.1D-01, 2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.661726 10 C s 184 -1.038665 7 C s
98 -0.765017 4 C px 254 -0.752664 9 F dyz
39 -0.743816 2 C s 252 -0.712183 9 F dxz
273 -0.708727 10 C py 186 -0.695501 7 C py
136 0.651011 5 F dxz 43 0.582422 2 C s
Vector 489 Occ=0.000000D+00 E= 9.327008D+00
MO Center= 4.5D-01, -2.4D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.617939 4 C s 271 -1.251268 10 C s
184 -0.939260 7 C s 93 -0.779141 4 C s
39 -0.734919 2 C s 267 0.686767 10 C s
10 -0.602592 1 O s 186 -0.554401 7 C py
285 0.540407 10 C dxx 136 0.534667 5 F dxz
Vector 490 Occ=0.000000D+00 E= 9.344734D+00
MO Center= 1.0D+00, 7.4D-01, -6.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.190079 10 C s 184 -1.072492 7 C s
97 -0.958046 4 C s 397 -0.960997 14 F dxz
358 -0.954751 13 C s 273 -0.878326 10 C py
354 0.674183 13 C s 267 -0.657520 10 C s
186 -0.630219 7 C py 403 0.618214 14 F dxz
Vector 491 Occ=0.000000D+00 E= 9.365244D+00
MO Center= 2.4D+00, 1.2D+00, -6.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.873986 7 C s 271 -1.247847 10 C s
358 -0.894959 13 C s 180 -0.888888 7 C s
359 -0.868383 13 C px 511 -0.743637 18 F dxx
97 -0.694240 4 C s 516 0.647675 18 F dzz
186 0.639138 7 C py 354 0.632009 13 C s
Vector 492 Occ=0.000000D+00 E= 9.390424D+00
MO Center= -8.2D-01, -1.7D+00, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.586164 6 F dxy 184 1.387476 7 C s
170 -1.049747 6 F dxy 10 1.038049 1 O s
180 -0.886320 7 C s 42 0.838144 2 C pz
271 -0.760885 10 C s 112 -0.679991 4 C dxy
358 0.618302 13 C s 97 0.614329 4 C s
Vector 493 Occ=0.000000D+00 E= 9.417805D+00
MO Center= 7.5D-01, -2.9D-01, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.174372 10 C s 358 -1.072765 13 C s
136 0.759295 5 F dxz 267 -0.708375 10 C s
188 -0.681584 7 C s 373 -0.663876 13 C dxy
486 0.640851 17 F dyz 445 -0.610029 16 C s
184 -0.591950 7 C s 112 -0.553245 4 C dxy
Vector 494 Occ=0.000000D+00 E= 9.434125D+00
MO Center= 4.0D-01, 7.9D-01, -3.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.227332 10 C s 184 -1.674347 7 C s
97 1.283890 4 C s 445 -0.870926 16 C s
397 -0.855090 14 F dxz 425 0.827312 15 F dxy
267 -0.789331 10 C s 341 -0.766110 12 F dyz
358 0.719280 13 C s 180 0.705000 7 C s
Vector 495 Occ=0.000000D+00 E= 9.462242D+00
MO Center= 3.6D-01, 2.4D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.236861 7 C s 273 1.136763 10 C py
136 -1.062019 5 F dxz 271 -1.022699 10 C s
97 0.840793 4 C s 113 0.843332 4 C dxz
425 0.761441 15 F dxy 142 0.757476 5 F dxz
68 0.684659 3 O s 373 -0.671771 13 C dxy
Vector 496 Occ=0.000000D+00 E= 9.527330D+00
MO Center= 7.9D-01, 5.1D-01, -3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 2.335927 13 C s 445 -1.828014 16 C s
271 -1.099760 10 C s 354 -0.699952 13 C s
397 -0.682150 14 F dxz 376 -0.670277 13 C dyz
286 0.649485 10 C dxy 461 0.649829 16 C dxz
374 0.642808 13 C dxz 42 -0.622647 2 C pz
Vector 497 Occ=0.000000D+00 E= 9.558102D+00
MO Center= -7.2D-01, -6.3D-01, 8.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.285223 4 C s 184 -1.162271 7 C s
167 0.942086 6 F dyz 115 -0.875164 4 C dyz
358 -0.811644 13 C s 289 0.782439 10 C dyz
173 -0.709261 6 F dyz 202 0.662018 7 C dyz
113 0.612708 4 C dxz 138 0.607736 5 F dyz
Vector 498 Occ=0.000000D+00 E= 9.568497D+00
MO Center= 1.6D+00, 1.6D-01, -5.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 2.792496 13 C s 445 -2.202223 16 C s
362 -1.369859 13 C s 202 -0.971314 7 C dyz
354 -0.866610 13 C s 461 0.851227 16 C dxz
97 -0.774551 4 C s 449 0.762103 16 C s
289 -0.730653 10 C dyz 372 -0.732716 13 C dxx
Vector 499 Occ=0.000000D+00 E= 9.589188D+00
MO Center= -5.1D-01, -1.4D-01, 6.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.043964 10 C s 358 -1.231851 13 C s
289 1.083735 10 C dyz 200 0.846490 7 C dxz
362 0.792536 13 C s 167 -0.716014 6 F dyz
341 -0.716271 12 F dyz 287 -0.682493 10 C dxz
115 0.678715 4 C dyz 202 0.661584 7 C dyz
Vector 500 Occ=0.000000D+00 E= 9.600419D+00
MO Center= 1.4D+00, 1.2D+00, -6.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.217988 13 C s 445 -0.961468 16 C s
376 0.831032 13 C dyz 399 -0.822326 14 F dyz
428 -0.781775 15 F dyz 460 0.746657 16 C dxy
483 -0.703546 17 F dxy 354 -0.675271 13 C s
373 0.646483 13 C dxy 405 0.628971 14 F dyz
Vector 501 Occ=0.000000D+00 E= 9.625272D+00
MO Center= 1.6D-01, -4.2D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.658845 7 C s 271 -1.508346 10 C s
199 -1.357245 7 C dxy 286 -1.178812 10 C dxy
252 0.947887 9 F dxz 97 -0.800388 4 C s
258 -0.745150 9 F dxz 267 0.732334 10 C s
200 -0.693087 7 C dxz 112 -0.627318 4 C dxy
Vector 502 Occ=0.000000D+00 E= 9.760775D+00
MO Center= 2.3D+00, 1.7D-01, -6.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 2.313794 17 F s 271 2.044356 10 C s
275 1.549959 10 C s 416 -1.330107 15 F s
476 1.290222 17 F py 360 1.276179 13 C py
445 1.258569 16 C s 101 -1.201045 4 C s
447 1.154622 16 C py 358 -1.131448 13 C s
Vector 503 Occ=0.000000D+00 E= 9.769501D+00
MO Center= 1.7D+00, 8.1D-01, -4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -2.712382 10 C s 184 2.536787 7 C s
445 -1.869912 16 C s 503 -1.854173 18 F s
358 1.819006 13 C s 97 -1.689107 4 C s
329 -1.358870 12 F s 362 1.272113 13 C s
242 1.144235 9 F s 101 -1.129907 4 C s
Vector 504 Occ=0.000000D+00 E= 9.789550D+00
MO Center= 5.4D-01, -1.8D-01, 2.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.857120 7 C s 126 -2.099051 5 F s
97 -1.984144 4 C s 503 1.705813 18 F s
242 1.621209 9 F s 271 -1.583969 10 C s
362 1.508511 13 C s 100 1.372773 4 C pz
187 1.313542 7 C pz 445 1.290357 16 C s
Vector 505 Occ=0.000000D+00 E= 9.796219D+00
MO Center= 3.5D-01, 2.0D-01, 4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.170076 8 F s 329 2.171550 12 F s
184 2.097399 7 C s 362 2.053011 13 C s
271 -1.868786 10 C s 300 -1.856567 11 F s
272 -1.623609 10 C px 387 -1.312555 14 F s
274 -1.259282 10 C pz 304 -1.159516 11 F s
Vector 506 Occ=0.000000D+00 E= 9.809789D+00
MO Center= -5.0D-02, -2.0D-01, 3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.151736 4 C s 155 2.161768 6 F s
99 1.906193 4 C py 184 -1.671759 7 C s
387 -1.496566 14 F s 126 -1.469236 5 F s
416 1.420644 15 F s 271 1.312603 10 C s
361 -1.313938 13 C pz 157 1.131077 6 F py
Vector 507 Occ=0.000000D+00 E= 9.812928D+00
MO Center= -7.0D-01, -7.7D-01, 5.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.149108 4 C s 155 2.424588 6 F s
271 -2.314889 10 C s 101 -1.746453 4 C s
114 -1.715563 4 C dyy 300 -1.559805 11 F s
445 1.464405 16 C s 157 1.324337 6 F py
99 1.264745 4 C py 116 -1.256289 4 C dzz
Vector 508 Occ=0.000000D+00 E= 9.821518D+00
MO Center= 4.1D-01, -3.1D-01, -6.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.114866 9 F s 187 2.033412 7 C pz
387 -2.004958 14 F s 445 1.747653 16 C s
271 1.657980 10 C s 213 -1.629678 8 F s
358 -1.441201 13 C s 184 -1.412745 7 C s
361 -1.333557 13 C pz 390 -1.088291 14 F pz
Vector 509 Occ=0.000000D+00 E= 9.836183D+00
MO Center= 7.5D-01, 9.0D-01, -2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.782431 13 C s 416 2.297312 15 F s
271 -1.929896 10 C s 101 -1.879250 4 C s
375 -1.720949 13 C dyy 126 1.578209 5 F s
362 -1.539532 13 C s 360 -1.453462 13 C py
377 -1.381811 13 C dzz 418 -1.193797 15 F py
Vector 510 Occ=0.000000D+00 E= 9.857275D+00
MO Center= 6.9D-01, 2.3D-01, 4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.635633 7 C s 329 -2.410986 12 F s
97 -2.377178 4 C s 213 1.921788 8 F s
101 -1.896163 4 C s 271 -1.894678 10 C s
274 1.883544 10 C pz 275 1.852890 10 C s
387 -1.620971 14 F s 185 -1.306174 7 C px
Vector 511 Occ=0.000000D+00 E= 9.868416D+00
MO Center= -4.0D-02, 3.9D-01, -2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.412890 11 F s 272 1.756889 10 C px
242 1.735190 9 F s 358 -1.556693 13 C s
271 1.520657 10 C s 184 1.504106 7 C s
416 -1.263116 15 F s 213 1.194741 8 F s
203 -1.173641 7 C dzz 285 -1.126710 10 C dxx
Vector 512 Occ=0.000000D+00 E= 1.770644D+01
MO Center= -3.4D+00, -5.5D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.450923 2 C s 64 6.277009 3 O s
68 5.182081 3 O s 6 4.416051 1 O s
10 3.998661 1 O s 72 -3.468950 3 O s
76 -2.715244 3 O dxx 79 -2.712120 3 O dyy
81 -2.693487 3 O dzz 87 -2.272850 3 O dzz
Vector 513 Occ=0.000000D+00 E= 1.786933D+01
MO Center= -3.1D+00, -8.8D-01, -4.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.978885 1 O s 6 6.020079 1 O s
68 -5.192166 3 O s 64 -4.236518 3 O s
101 -3.046176 4 C s 18 -2.711743 1 O dxx
21 -2.710497 1 O dyy 23 -2.721572 1 O dzz
275 2.501415 10 C s 24 -2.426776 1 O dxx
Vector 514 Occ=0.000000D+00 E= 2.297869D+01
MO Center= 3.0D+00, 1.1D+00, -9.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 6.597564 18 F s 503 4.641949 18 F s
470 -4.434471 17 F s 474 -2.987901 17 F s
511 -2.640771 18 F dxx 514 -2.650753 18 F dyy
516 -2.641711 18 F dzz 517 -2.208167 18 F dxx
522 -2.201200 18 F dzz 520 -2.184461 18 F dyy
Vector 515 Occ=0.000000D+00 E= 2.314662D+01
MO Center= 2.0D+00, 8.3D-01, -9.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 4.454276 18 F s 383 3.738284 14 F s
470 3.682161 17 F s 449 3.392160 16 C s
503 3.262496 18 F s 412 -3.218036 15 F s
387 3.101870 14 F s 474 2.719830 17 F s
416 -2.482606 15 F s 209 2.228130 8 F s
Vector 516 Occ=0.000000D+00 E= 2.315252D+01
MO Center= -4.9D-01, -1.2D+00, 5.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.645109 6 F s 155 4.512218 6 F s
122 -3.787648 5 F s 126 -3.104625 5 F s
412 -2.841887 15 F s 470 -2.419392 17 F s
271 2.397055 10 C s 166 -2.305366 6 F dyy
163 -2.293648 6 F dxx 168 -2.299495 6 F dzz
Vector 517 Occ=0.000000D+00 E= 2.323627D+01
MO Center= -1.1D-01, 3.2D-02, 8.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -4.150471 11 F s 275 -3.944122 10 C s
101 3.913201 4 C s 151 3.595491 6 F s
300 -3.397952 11 F s 209 3.191140 8 F s
155 3.063526 6 F s 383 -2.815764 14 F s
213 2.713066 8 F s 325 2.689438 12 F s
Vector 518 Occ=0.000000D+00 E= 2.329973D+01
MO Center= 8.7D-01, 6.6D-01, 1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.000298 15 F s 470 4.233795 17 F s
416 4.202986 15 F s 122 -4.044618 5 F s
126 -3.543123 5 F s 474 3.504021 17 F s
362 2.558827 13 C s 358 -2.535697 13 C s
424 -2.052259 15 F dxx 427 -2.052048 15 F dyy
Vector 519 Occ=0.000000D+00 E= 2.330889D+01
MO Center= -5.7D-02, -3.7D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.469540 11 F s 300 3.780313 11 F s
209 -3.716421 8 F s 151 3.396381 6 F s
238 -3.003654 9 F s 383 -2.913219 14 F s
155 2.778828 6 F s 213 -2.727597 8 F s
242 -2.451105 9 F s 387 -2.418491 14 F s
Vector 520 Occ=0.000000D+00 E= 2.340475D+01
MO Center= 5.4D-01, -1.3D-01, 2.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.570585 8 F s 213 4.171016 8 F s
296 3.943863 11 F s 300 3.803969 11 F s
238 -3.359913 9 F s 242 -3.355073 9 F s
449 -3.245414 16 C s 362 2.935087 13 C s
470 -2.400579 17 F s 325 -2.342858 12 F s
Vector 521 Occ=0.000000D+00 E= 2.343927D+01
MO Center= -8.2D-03, 1.8D-01, 1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 10.320950 13 C s 101 8.491761 4 C s
275 -5.616760 10 C s 449 -4.965513 16 C s
383 4.633260 14 F s 122 4.503927 5 F s
126 4.025923 5 F s 387 4.038022 14 F s
188 -3.126440 7 C s 43 -2.957911 2 C s
Vector 522 Occ=0.000000D+00 E= 2.351188D+01
MO Center= 4.5D-01, 1.0D+00, 7.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.614603 12 F s 362 6.591901 13 C s
329 6.465131 12 F s 275 5.638625 10 C s
449 -4.798710 16 C s 101 -4.379135 4 C s
271 -3.807810 10 C s 383 3.003293 14 F s
387 2.881053 14 F s 337 -2.770114 12 F dxx
Vector 523 Occ=0.000000D+00 E= 2.357299D+01
MO Center= -2.6D-01, -9.4D-01, 7.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.582684 4 C s 188 6.260117 7 C s
238 5.338271 9 F s 242 5.194935 9 F s
43 -4.499873 2 C s 362 -3.922528 13 C s
126 3.672352 5 F s 122 3.620872 5 F s
184 -3.349444 7 C s 209 3.211139 8 F s
Vector 524 Occ=0.000000D+00 E= 3.566338D+01
MO Center= 9.4D-01, 3.2D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 9.608696 16 C s 97 -5.259341 4 C s
358 5.064886 13 C s 39 -4.706281 2 C s
437 -3.408133 16 C s 441 3.415105 16 C s
184 -2.872653 7 C s 459 -2.800582 16 C dxx
464 -2.725203 16 C dzz 271 2.673143 10 C s
Vector 525 Occ=0.000000D+00 E= 3.567242D+01
MO Center= -4.9D-01, -1.6D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.333890 4 C s 358 6.708321 13 C s
39 5.313038 2 C s 184 4.477349 7 C s
271 3.997592 10 C s 445 3.472562 16 C s
35 3.119067 2 C s 31 -2.485783 2 C s
350 -2.152841 13 C s 372 -2.005674 13 C dxx
Vector 526 Occ=0.000000D+00 E= 3.582482D+01
MO Center= -9.4D-01, -3.6D-01, 9.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.846907 2 C s 184 -6.286440 7 C s
271 -6.133110 10 C s 445 5.140484 16 C s
31 -3.041330 2 C s 35 3.046370 2 C s
97 -2.712403 4 C s 358 -2.647071 13 C s
53 -2.445755 2 C dxx 56 -2.453249 2 C dyy
Vector 527 Occ=0.000000D+00 E= 3.618814D+01
MO Center= 4.1D-01, 1.9D-01, -3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -9.738320 13 C s 97 8.954153 4 C s
445 8.523197 16 C s 39 -3.646663 2 C s
350 2.809051 13 C s 89 -2.747002 4 C s
362 -2.726083 13 C s 93 2.556992 4 C s
372 2.483190 13 C dxx 375 2.484567 13 C dyy
Vector 528 Occ=0.000000D+00 E= 3.637165D+01
MO Center= 6.7D-02, 3.1D-01, 7.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.885445 10 C s 358 -9.172082 13 C s
97 -7.220693 4 C s 184 4.962951 7 C s
445 3.227791 16 C s 263 -2.916455 10 C s
39 2.836022 2 C s 285 -2.753996 10 C dxx
288 -2.735102 10 C dyy 290 -2.530889 10 C dzz
Vector 529 Occ=0.000000D+00 E= 3.646549D+01
MO Center= -1.5D-01, -4.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.831921 7 C s 271 -10.207535 10 C s
97 -6.516529 4 C s 198 -3.543459 7 C dxx
176 -3.523906 7 C s 203 -3.428646 7 C dzz
201 -3.404039 7 C dyy 285 2.563259 10 C dxx
290 2.558456 10 C dzz 263 2.511922 10 C s
Vector 530 Occ=0.000000D+00 E= 6.744621D+01
MO Center= -3.3D+00, -6.6D-01, -4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.317715 2 C s 10 4.854409 1 O s
68 4.521852 3 O s 64 3.985496 3 O s
72 -3.571062 3 O s 6 3.500725 1 O s
60 -3.242126 3 O s 2 -2.928005 1 O s
14 -2.334020 1 O s 102 2.338844 4 C px
Vector 531 Occ=0.000000D+00 E= 6.786272D+01
MO Center= -3.2D+00, -7.6D-01, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.691756 1 O s 68 -6.008804 3 O s
6 3.716331 1 O s 64 -3.381019 3 O s
2 -3.265869 1 O s 101 -3.238094 4 C s
275 3.069639 10 C s 60 2.954204 3 O s
97 -2.626995 4 C s 42 2.431849 2 C pz
Vector 532 Occ=0.000000D+00 E= 8.510762D+01
MO Center= 3.0D+00, 1.1D+00, -9.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 4.035673 18 F s 503 3.967486 18 F s
495 -3.283391 18 F s 470 -2.762185 17 F s
474 -2.586788 17 F s 466 2.241765 17 F s
494 2.154043 18 F s 362 -1.842794 13 C s
517 -1.697850 18 F dxx 522 -1.692252 18 F dzz
Vector 533 Occ=0.000000D+00 E= 8.572786D+01
MO Center= 2.1D+00, 5.8D-01, -9.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.689853 16 C s 503 3.005829 18 F s
499 2.922189 18 F s 474 2.771160 17 F s
470 2.670217 17 F s 495 -2.362880 18 F s
387 2.220486 14 F s 362 -2.163041 13 C s
466 -2.164349 17 F s 242 -1.902984 9 F s
Vector 534 Occ=0.000000D+00 E= 8.578042D+01
MO Center= -5.1D-01, -1.0D+00, 5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.113524 6 F s 151 3.618563 6 F s
147 -2.980313 6 F s 126 -2.495404 5 F s
416 -2.365169 15 F s 101 2.299168 4 C s
122 -2.172365 5 F s 271 2.115357 10 C s
412 -2.069759 15 F s 146 1.940323 6 F s
Vector 535 Occ=0.000000D+00 E= 8.610570D+01
MO Center= 9.9D-02, 4.3D-01, -3.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -3.828116 10 C s 101 3.793713 4 C s
300 -2.911815 11 F s 416 2.806575 15 F s
296 -2.559167 11 F s 213 2.487341 8 F s
387 -2.469137 14 F s 155 2.347992 6 F s
412 2.231500 15 F s 292 2.101458 11 F s
Vector 536 Occ=0.000000D+00 E= 8.628547D+01
MO Center= -8.2D-02, -5.7D-01, -1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.062376 11 F s 155 2.814879 6 F s
213 -2.710564 8 F s 209 -2.596923 8 F s
296 2.577169 11 F s 151 2.477852 6 F s
387 -2.299146 14 F s 292 -2.115984 11 F s
449 2.101322 16 C s 205 2.085719 8 F s
Vector 537 Occ=0.000000D+00 E= 8.632261D+01
MO Center= 6.5D-01, 3.8D-01, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.504290 5 F s 416 -3.305814 15 F s
474 -3.028690 17 F s 122 2.801339 5 F s
412 -2.774605 15 F s 470 -2.557847 17 F s
358 2.478452 13 C s 118 -2.333380 5 F s
362 -2.295948 13 C s 408 2.283948 15 F s
Vector 538 Occ=0.000000D+00 E= 8.666722D+01
MO Center= 6.3D-01, 4.8D-01, -4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 7.950887 13 C s 449 -5.306264 16 C s
101 2.972665 4 C s 387 2.811044 14 F s
242 -2.752610 9 F s 300 2.642137 11 F s
383 2.469002 14 F s 416 2.235356 15 F s
213 2.145828 8 F s 238 -2.066888 9 F s
Vector 539 Occ=0.000000D+00 E= 8.675444D+01
MO Center= -2.3D-01, -1.8D-01, 5.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.643865 4 C s 362 6.446739 13 C s
275 -6.272643 10 C s 213 -3.467560 8 F s
126 3.422458 5 F s 300 -3.229791 11 F s
209 -2.667181 8 F s 122 2.619169 5 F s
188 -2.573429 7 C s 296 -2.515144 11 F s
Vector 540 Occ=0.000000D+00 E= 8.707200D+01
MO Center= 5.6D-01, 9.3D-01, 7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 7.530838 13 C s 329 5.841114 12 F s
275 4.829869 10 C s 449 -4.726065 16 C s
101 -4.527760 4 C s 325 4.186967 12 F s
271 -3.566537 10 C s 321 -3.518100 12 F s
387 2.844855 14 F s 188 -2.759893 7 C s
Vector 541 Occ=0.000000D+00 E= 8.734994D+01
MO Center= -3.2D-01, -8.9D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.297390 4 C s 188 5.577919 7 C s
242 4.888865 9 F s 43 -4.556592 2 C s
238 3.462777 9 F s 126 3.431452 5 F s
184 -3.237235 7 C s 234 -2.911921 9 F s
213 2.659196 8 F s 122 2.326704 5 F s
center of mass
--------------
x = 0.03990169 y = 0.00260400 z = -0.01591805
moments of inertia (a.u.)
------------------
3331.917925822668 -1420.548206170359 889.816582741823
-1420.548206170359 5209.424798099949 534.793520581828
889.816582741823 534.793520581828 6117.882249334364
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -72.000000 -72.000000 144.000000
1 1 0 0 0.320773 0.160387 0.160387 -0.000000
1 0 1 0 0.486070 0.243035 0.243035 -0.000000
1 0 0 1 2.173054 1.086527 1.086527 -0.000000
2 2 0 0 -74.837105 -1028.758858 -1028.758858 1982.680611
2 1 1 0 -1.572338 -348.206675 -348.206675 694.841013
2 1 0 1 -4.794131 213.436631 213.436631 -431.667393
2 0 2 0 -76.806609 -546.168301 -546.168301 1015.529993
2 0 1 1 -0.026927 126.735762 126.735762 -253.498450
2 0 0 2 -72.843050 -328.675372 -328.675372 584.507694
Task times cpu: 51.0s wall: 51.0s
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-191469.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 72 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.38499549192019772
Task times cpu: 1.1s wall: 1.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-191469.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 73 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.31625841914037822
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 58
current total bytes 0 0
maximum total bytes 171464 52186904
maximum total K-bytes 172 52187
maximum total M-bytes 1 53
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: 53.8s wall: 53.8s
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
SLURM_JOB_ID: 307922
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
307922 eric.bylaska bsc120c 1 610 20.333
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME