Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=49230
bylaska@archive.emsl.pnl.gov:chemdb2/51/13/nwchemarrows-we25447.out-233223-2019-1-9-23:41:32
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we25447.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 91701 ########################
#
# NWChemJobId: 5c330b3e49db98b9d35c801f
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Jan 7 00:17:58 2019
# - adding tag osmiles:Oc1cccc2c(Br)cccc12:osmiles to input deck.
#
# - pubchem_synonyms = ['5-BROMONAPHTHALEN-1-OL', '52927-23-8', '5-bromo-1-naphthol', '1-Naphthalenol, 5-bromo-', 'SCHEMBL911866', '1-bromo-5-hydroxy-naphthalene', 'CTK1G1776', 'KS-00000SDX', 'DTXSID70491406', 'MolPort-022-880-521', 'VVBDRNNSHAFBJW-UHFFF
#
# - queue_number = 91701
# - mformula = Br1C10H7O1
# - name = Oc1cccc2c(Br)cccc12
# - smiles = Oc1cccc2c(Br)cccc12
# - csmiles = Oc1cccc2c1cccc2Br
# - InChI = InChI=1S/C10H7BrO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H
# - InChIKey = VVBDRNNSHAFBJW-UHFFFAOYSA-N
# - pubchem_cid = 12336394
# - pubchem_smiles = C1=CC2=C(C=CC=C2Br)C(=C1)O
# - pubchem_iupac = 5-bromonaphthalen-1-ol
# - pubchem_synonym0 = 5-BROMONAPHTHALEN-1-OL
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H Br
#
#
#
# | |
# | |
# | |
# | |
# | |
# | |
# H __ __ H
# \_ _/ \_ _/ \_ _/
# \_ __/ __ \_ __/ __ \__ _/
# \_ __/ __/ \__ __/ __/ \__ _/
# \_ _/ _/ \_ _/ _/ \_ _/
# _/ _/ \__/ _/ \__
# | | |
# | | | |
# | | | |
# | \ | |
# | | | |
# | | | |
# | | | |
# | | | |
# |_ __ __ __ |
# _/ \_ \__ _/ \_ \__ _/\_
# _/ \__ \_ __/ \__ \_ __/ \_
# _/ \__ \_ __/ \_ \_ __/ \_
# _/ \_ _/ \_ _/ \_
# H / \__/ \__/ \ H
# | |
# | |
# | |
# | |
# | |
# | |
# | |
#
#
# O H
# _
# _/
# __/
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:Oc1cccc2c(Br)cccc12:osmiles
echo
start dft-b3lyp-Br1C10H7O1-91701
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O 0.87348 0.02821 0.00406
C 2.24459 0.08197 0.03247
C 2.87367 1.32539 0.04255
C 4.25938 1.38651 0.07715
C 5.00945 0.20846 0.11307
C 4.39624 -1.07002 0.10018
C 5.11039 -2.29777 0.12988
Br 7.01227 -2.37257 0.25031
C 4.44731 -3.52897 0.07850
C 3.06178 -3.56869 0.01214
C 2.33777 -2.37838 0.00733
C 2.98065 -1.12289 0.04808
H 0.52338 0.93348 0.02734
H 2.30260 2.24811 0.01870
H 4.76481 2.34912 0.07580
H 6.09202 0.30560 0.14167
H 5.00577 -4.46171 0.08924
H 2.54115 -4.52155 -0.03373
H 1.25112 -2.42904 -0.03728
end
basis "ao basis" cartesian print
Br library aug-cc-pVTZ
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 2.160000 1.635000 1.635000 1.635000 1.635000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-Br1C10H7O1-91701.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
55
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-Br1C10H7O1-91701.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
56
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 91701 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we25447
program = /home/bylaska/bin/nwchem
date = Tue Jan 8 06:35:03 2019
compiled = Fri_Jan_12_16:54:35_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we25447.nw
prefix = dft-b3lyp-Br1C10H7O1-91701.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-Br1C10H7O1-91701.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62857018 1.42981545 -0.11342336
2 C 6.0000 -2.25746018 1.48357545 -0.08501336
3 C 6.0000 -1.62838018 2.72699545 -0.07493336
4 C 6.0000 -0.24267018 2.78811545 -0.04033336
5 C 6.0000 0.50739982 1.61006545 -0.00441336
6 C 6.0000 -0.10581018 0.33158545 -0.01730336
7 C 6.0000 0.60833982 -0.89616455 0.01239664
8 Br 35.0000 2.51021982 -0.97096455 0.13282664
9 C 6.0000 -0.05474018 -2.12736455 -0.03898336
10 C 6.0000 -1.44027018 -2.16708455 -0.10534336
11 C 6.0000 -2.16428018 -0.97677455 -0.11015336
12 C 6.0000 -1.52140018 0.27871545 -0.06940336
13 H 1.0000 -3.97867018 2.33508545 -0.09014336
14 H 1.0000 -2.19945018 3.64971545 -0.09878336
15 H 1.0000 0.26275982 3.75072545 -0.04168336
16 H 1.0000 1.58996982 1.70720545 0.02418664
17 H 1.0000 0.50371982 -3.06010455 -0.02824336
18 H 1.0000 -1.96090018 -3.11994455 -0.15121336
19 H 1.0000 -3.25093018 -1.02743455 -0.15476336
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 900.0137111095
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.37246
2 Stretch 1 13 0.97089
3 Stretch 2 3 1.39353
4 Stretch 2 12 1.41199
5 Stretch 3 4 1.38749
6 Stretch 3 14 1.08540
7 Stretch 4 5 1.39703
8 Stretch 4 15 1.08723
9 Stretch 5 6 1.41799
10 Stretch 5 16 1.08730
11 Stretch 6 7 1.42066
12 Stretch 6 12 1.41753
13 Stretch 7 8 1.90716
14 Stretch 7 9 1.39935
15 Stretch 9 10 1.38769
16 Stretch 9 17 1.08720
17 Stretch 10 11 1.39322
18 Stretch 10 18 1.08679
19 Stretch 11 12 1.41110
20 Stretch 11 19 1.08874
21 Bend 1 2 3 119.08361
22 Bend 1 2 12 119.18198
23 Bend 2 1 13 108.85799
24 Bend 2 3 4 119.36261
25 Bend 2 3 14 121.39058
26 Bend 2 12 6 119.28525
27 Bend 2 12 11 121.42571
28 Bend 3 2 12 121.73429
29 Bend 3 4 5 119.98079
30 Bend 3 4 15 120.21533
31 Bend 4 3 14 119.24604
32 Bend 4 5 6 121.86164
33 Bend 4 5 16 117.38121
34 Bend 5 4 15 119.80387
35 Bend 5 6 7 124.16705
36 Bend 5 6 12 117.76315
37 Bend 6 5 16 120.75444
38 Bend 6 7 8 122.44670
39 Bend 6 7 9 121.42635
40 Bend 6 12 11 119.28851
41 Bend 7 6 12 118.06913
42 Bend 7 9 10 120.00352
43 Bend 7 9 17 120.73559
44 Bend 8 7 9 116.12619
45 Bend 9 10 11 119.64146
46 Bend 9 10 18 120.35956
47 Bend 10 9 17 119.26088
48 Bend 10 11 12 121.55326
49 Bend 10 11 19 118.62375
50 Bend 11 10 18 119.99884
51 Bend 12 11 19 119.82108
52 Torsion 1 2 3 4 179.72032
53 Torsion 1 2 3 14 -0.60131
54 Torsion 1 2 12 6 -178.94507
55 Torsion 1 2 12 11 1.32202
56 Torsion 2 3 4 5 -0.54835
57 Torsion 2 3 4 15 179.41368
58 Torsion 2 12 6 5 -0.97543
59 Torsion 2 12 6 7 179.31021
60 Torsion 2 12 11 10 179.49450
61 Torsion 2 12 11 19 0.00424
62 Torsion 3 2 1 13 -2.04308
63 Torsion 3 2 12 6 1.18063
64 Torsion 3 2 12 11 -178.55229
65 Torsion 3 4 5 6 0.72960
66 Torsion 3 4 5 16 -179.86533
67 Torsion 4 3 2 12 -0.40525
68 Torsion 4 5 6 7 179.74282
69 Torsion 4 5 6 12 0.04744
70 Torsion 5 4 3 14 179.76632
71 Torsion 5 6 7 8 2.08580
72 Torsion 5 6 7 9 -178.24333
73 Torsion 5 6 12 11 178.76326
74 Torsion 6 5 4 15 -179.23259
75 Torsion 6 7 9 10 -0.74117
76 Torsion 6 7 9 17 179.21903
77 Torsion 6 12 11 10 -0.23840
78 Torsion 6 12 11 19 -179.72866
79 Torsion 7 6 5 16 0.35755
80 Torsion 7 6 12 11 -0.95110
81 Torsion 7 9 10 11 -0.48501
82 Torsion 7 9 10 18 179.64900
83 Torsion 8 7 6 12 -178.21968
84 Torsion 8 7 9 10 178.94948
85 Torsion 8 7 9 17 -1.09033
86 Torsion 9 7 6 12 1.45119
87 Torsion 9 10 11 12 0.97775
88 Torsion 9 10 11 19 -179.52607
89 Torsion 11 10 9 17 179.55421
90 Torsion 12 2 1 13 178.07925
91 Torsion 12 2 3 14 179.27312
92 Torsion 12 6 5 16 -179.33783
93 Torsion 12 11 10 18 -179.15576
94 Torsion 14 3 4 15 -0.27165
95 Torsion 15 4 5 16 0.17248
96 Torsion 17 9 10 18 -0.31179
97 Torsion 18 10 11 19 0.34042
XYZ format geometry
-------------------
19
geometry
O -3.62857018 1.42981545 -0.11342336
C -2.25746018 1.48357545 -0.08501336
C -1.62838018 2.72699545 -0.07493336
C -0.24267018 2.78811545 -0.04033336
C 0.50739982 1.61006545 -0.00441336
C -0.10581018 0.33158545 -0.01730336
C 0.60833982 -0.89616455 0.01239664
Br 2.51021982 -0.97096455 0.13282664
C -0.05474018 -2.12736455 -0.03898336
C -1.44027018 -2.16708455 -0.10534336
C -2.16428018 -0.97677455 -0.11015336
C -1.52140018 0.27871545 -0.06940336
H -3.97867018 2.33508545 -0.09014336
H -2.19945018 3.64971545 -0.09878336
H 0.26275982 3.75072545 -0.04168336
H 1.58996982 1.70720545 0.02418664
H 0.50371982 -3.06010455 -0.02824336
H -1.96090018 -3.11994455 -0.15121336
H -3.25093018 -1.02743455 -0.15476336
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.59357 | 1.37246
3 C | 2 C | 2.63340 | 1.39353
4 C | 3 C | 2.62197 | 1.38749
5 C | 4 C | 2.64001 | 1.39703
6 C | 5 C | 2.67962 | 1.41799
7 C | 6 C | 2.68465 | 1.42066
8 Br | 7 C | 3.60400 | 1.90716
9 C | 7 C | 2.64438 | 1.39935
10 C | 9 C | 2.62235 | 1.38769
11 C | 10 C | 2.63280 | 1.39322
12 C | 2 C | 2.66827 | 1.41199
12 C | 6 C | 2.67875 | 1.41753
12 C | 11 C | 2.66660 | 1.41110
13 H | 1 O | 1.83471 | 0.97089
14 H | 3 C | 2.05112 | 1.08540
15 H | 4 C | 2.05458 | 1.08723
16 H | 5 C | 2.05469 | 1.08730
17 H | 9 C | 2.05450 | 1.08720
18 H | 10 C | 2.05373 | 1.08679
19 H | 11 C | 2.05743 | 1.08874
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 13 H | 108.86
1 O | 2 C | 3 C | 119.08
1 O | 2 C | 12 C | 119.18
3 C | 2 C | 12 C | 121.73
2 C | 3 C | 4 C | 119.36
2 C | 3 C | 14 H | 121.39
4 C | 3 C | 14 H | 119.25
3 C | 4 C | 5 C | 119.98
3 C | 4 C | 15 H | 120.22
5 C | 4 C | 15 H | 119.80
4 C | 5 C | 6 C | 121.86
4 C | 5 C | 16 H | 117.38
6 C | 5 C | 16 H | 120.75
5 C | 6 C | 7 C | 124.17
5 C | 6 C | 12 C | 117.76
7 C | 6 C | 12 C | 118.07
6 C | 7 C | 8 Br | 122.45
6 C | 7 C | 9 C | 121.43
8 Br | 7 C | 9 C | 116.13
7 C | 9 C | 10 C | 120.00
7 C | 9 C | 17 H | 120.74
10 C | 9 C | 17 H | 119.26
9 C | 10 C | 11 C | 119.64
9 C | 10 C | 18 H | 120.36
11 C | 10 C | 18 H | 120.00
10 C | 11 C | 12 C | 121.55
10 C | 11 C | 19 H | 118.62
12 C | 11 C | 19 H | 119.82
2 C | 12 C | 6 C | 119.29
2 C | 12 C | 11 C | 121.43
6 C | 12 C | 11 C | 119.29
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
Br (Bromine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.06390000E+07 0.000006
1 S 1.59340000E+06 0.000046
1 S 3.62610000E+05 0.000242
1 S 1.02700000E+05 0.001023
1 S 3.35010000E+04 0.003711
1 S 1.20930000E+04 0.011979
1 S 4.71590000E+03 0.034693
1 S 1.95560000E+03 0.089124
1 S 8.52610000E+02 0.193456
1 S 3.87670000E+02 0.320902
1 S 1.82680000E+02 0.329923
1 S 8.82450000E+01 0.149412
1 S 3.92630000E+01 0.014994
1 S 1.92340000E+01 -0.000917
1 S 9.40570000E+00 0.000438
1 S 4.16010000E+00 -0.000240
1 S 1.89950000E+00 0.000074
1 S 3.01140000E-01 0.000024
2 S 1.06390000E+07 -0.000002
2 S 1.59340000E+06 -0.000015
2 S 3.62610000E+05 -0.000076
2 S 1.02700000E+05 -0.000321
2 S 3.35010000E+04 -0.001171
2 S 1.20930000E+04 -0.003797
2 S 4.71590000E+03 -0.011231
2 S 1.95560000E+03 -0.029928
2 S 8.52610000E+02 -0.071271
2 S 3.87670000E+02 -0.140314
2 S 1.82680000E+02 -0.203076
2 S 8.82450000E+01 -0.096099
2 S 3.92630000E+01 0.355809
2 S 1.92340000E+01 0.592179
2 S 9.40570000E+00 0.221598
2 S 4.16010000E+00 0.013765
2 S 1.89950000E+00 0.000840
2 S 3.01140000E-01 -0.000009
3 S 1.06390000E+07 0.000001
3 S 1.59340000E+06 0.000006
3 S 3.62610000E+05 0.000030
3 S 1.02700000E+05 0.000128
3 S 3.35010000E+04 0.000466
3 S 1.20930000E+04 0.001510
3 S 4.71590000E+03 0.004485
3 S 1.95560000E+03 0.011984
3 S 8.52610000E+02 0.028957
3 S 3.87670000E+02 0.058157
3 S 1.82680000E+02 0.088813
3 S 8.82450000E+01 0.044524
3 S 3.92630000E+01 -0.206039
3 S 1.92340000E+01 -0.512702
3 S 9.40570000E+00 -0.150935
3 S 4.16010000E+00 0.678920
3 S 1.89950000E+00 0.581770
3 S 3.01140000E-01 -0.011183
4 S 1.06390000E+07 -0.000000
4 S 1.59340000E+06 -0.000002
4 S 3.62610000E+05 -0.000009
4 S 1.02700000E+05 -0.000039
4 S 3.35010000E+04 -0.000143
4 S 1.20930000E+04 -0.000463
4 S 4.71590000E+03 -0.001375
4 S 1.95560000E+03 -0.003678
4 S 8.52610000E+02 -0.008898
4 S 3.87670000E+02 -0.017953
4 S 1.82680000E+02 -0.027573
4 S 8.82450000E+01 -0.014095
4 S 3.92630000E+01 0.067256
4 S 1.92340000E+01 0.176693
4 S 9.40570000E+00 0.052886
4 S 4.16010000E+00 -0.307596
4 S 1.89950000E+00 -0.470066
4 S 3.01140000E-01 0.698034
5 S 6.04720000E-01 1.000000
6 S 1.25150000E-01 1.000000
7 S 4.55930000E-02 1.000000
8 P 8.67650000E+03 0.000436
8 P 2.05590000E+03 0.003782
8 P 6.66230000E+02 0.020478
8 P 2.53100000E+02 0.079283
8 P 1.06120000E+02 0.217847
8 P 4.72420000E+01 0.387859
8 P 2.18250000E+01 0.359435
8 P 9.96840000E+00 0.112200
8 P 4.51710000E+00 0.004387
8 P 1.99820000E+00 0.001781
8 P 2.81450000E-01 0.000212
9 P 8.67650000E+03 -0.000175
9 P 2.05590000E+03 -0.001526
9 P 6.66230000E+02 -0.008340
9 P 2.53100000E+02 -0.033220
9 P 1.06120000E+02 -0.095418
9 P 4.72420000E+01 -0.182403
9 P 2.18250000E+01 -0.155831
9 P 9.96840000E+00 0.186790
9 P 4.51710000E+00 0.542773
9 P 1.99820000E+00 0.387331
9 P 2.81450000E-01 -0.004378
10 P 8.67650000E+03 0.000045
10 P 2.05590000E+03 0.000396
10 P 6.66230000E+02 0.002156
10 P 2.53100000E+02 0.008672
10 P 1.06120000E+02 0.024868
10 P 4.72420000E+01 0.048547
10 P 2.18250000E+01 0.039616
10 P 9.96840000E+00 -0.060575
10 P 4.51710000E+00 -0.187170
10 P 1.99820000E+00 -0.137776
10 P 2.81450000E-01 0.576090
11 P 7.09880000E-01 1.000000
12 P 1.02040000E-01 1.000000
13 P 3.51420000E-02 1.000000
14 D 4.03830000E+02 0.001473
14 D 1.21170000E+02 0.012673
14 D 4.63450000E+01 0.058045
14 D 1.97210000E+01 0.170510
14 D 8.86240000E+00 0.318596
14 D 3.99620000E+00 0.384502
14 D 1.76360000E+00 0.273774
15 D 7.06190000E-01 1.000000
16 D 2.63900000E-01 1.000000
17 D 1.04700000E-01 1.000000
18 F 5.51500000E-01 1.000000
19 F 2.58000000E-01 1.000000
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91 92 93 94 95
96 97
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62857018 1.42981545 -0.11342336
2 C 6.0000 -2.25746018 1.48357545 -0.08501336
3 C 6.0000 -1.62838018 2.72699545 -0.07493336
4 C 6.0000 -0.24267018 2.78811545 -0.04033336
5 C 6.0000 0.50739982 1.61006545 -0.00441336
6 C 6.0000 -0.10581018 0.33158545 -0.01730336
7 C 6.0000 0.60833982 -0.89616455 0.01239664
8 Br 35.0000 2.51021982 -0.97096455 0.13282664
9 C 6.0000 -0.05474018 -2.12736455 -0.03898336
10 C 6.0000 -1.44027018 -2.16708455 -0.10534336
11 C 6.0000 -2.16428018 -0.97677455 -0.11015336
12 C 6.0000 -1.52140018 0.27871545 -0.06940336
13 H 1.0000 -3.97867018 2.33508545 -0.09014336
14 H 1.0000 -2.19945018 3.64971545 -0.09878336
15 H 1.0000 0.26275982 3.75072545 -0.04168336
16 H 1.0000 1.58996982 1.70720545 0.02418664
17 H 1.0000 0.50371982 -3.06010455 -0.02824336
18 H 1.0000 -1.96090018 -3.11994455 -0.15121336
19 H 1.0000 -3.25093018 -1.02743455 -0.15476336
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 900.0137111095
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 9 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.25670E-07
Largest S eigenvalue : 8.58245E-06
!! The overlap matrix has 9 vectors deemed linearly dependent with
eigenvalues:
1.26D-07 2.01D-07 4.05D-07 8.76D-07 1.88D-06 2.16D-06 3.60D-06 8.00D-06
8.58D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -3027.41374214
Non-variational initial energy
------------------------------
Total energy = -3035.452940
1-e energy = -5985.913060
2-e energy = 2050.446408
HOMO = -0.225086
LUMO = -0.056195
Time after variat. SCF: 158.6
Time prior to 1st pass: 158.6
Grid integrated density: 110.491455205520
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3033.0285946650 -3.93D+03 2.42D+02 4.10D+02 331.2
Grid integrated density: 110.000893866693
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -3026.5672663976 6.46D+00 4.99D+01 8.19D+01 533.6
Grid integrated density: 110.000908904674
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 3 -3023.7249588358 2.84D+00 6.33D+01 7.63D+01 733.8
Grid integrated density: 110.000245325957
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -3030.4997459618 -6.77D+00 5.64D+00 3.78D+01 933.9
Grid integrated density: 110.000206936624
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -3031.0451625932 -5.45D-01 3.56D+00 2.93D+01 1133.9
Grid integrated density: 110.000193895936
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -3031.3378128954 -2.93D-01 3.21D+00 2.33D+01 1334.0
Grid integrated density: 110.000185865109
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -3031.4479206666 -1.10D-01 1.34D+00 2.14D+01 1534.0
Grid integrated density: 110.000183561029
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 8 -3031.4517333568 -3.81D-03 2.24D-01 2.11D+01 1734.0
Grid integrated density: 110.000150831013
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 9 -3031.3956600301 5.61D-02 2.36D+02 2.15D+01 1935.6
d= 0,ls=0.5,diis 10 -3034.6504457783 -3.25D+00 1.43D-02 1.35D+00 2115.9
d= 0,ls=0.5,diis 11 -3034.8240931631 -1.74D-01 2.54D-03 3.39D-01 2296.0
d= 0,ls=0.5,diis 12 -3034.8586515023 -3.46D-02 7.94D-04 7.34D-02 2476.1
d= 0,ls=0.5,diis 13 -3034.8707992951 -1.21D-02 4.06D-04 1.91D-02 2656.2
d= 0,ls=0.5,diis 14 -3034.8755484578 -4.75D-03 2.50D-04 5.71D-03 2836.4
d= 0,ls=0.5,diis 15 -3034.8778323399 -2.28D-03 1.50D-04 1.81D-03 3017.3
d= 0,ls=0.5,diis 16 -3034.8789797328 -1.15D-03 1.03D-04 1.02D-03 3198.4
d= 0,ls=0.5,diis 17 -3034.8796378007 -6.58D-04 7.52D-05 6.29D-04 3379.9
d= 0,ls=0.5,diis 18 -3034.8800154343 -3.78D-04 5.24D-05 4.25D-04 3559.9
d= 0,ls=0.5,diis 19 -3034.8802355165 -2.20D-04 3.95D-05 2.45D-04 3782.4
d= 0,ls=0.5,diis 20 -3034.8803503923 -1.15D-04 2.78D-05 2.15D-04 3963.3
d= 0,ls=0.5,diis 21 -3034.8804202674 -6.99D-05 2.04D-05 1.50D-04 4143.5
d= 0,ls=0.5,diis 22 -3034.8804614629 -4.12D-05 1.50D-05 9.93D-05 4324.0
d= 0,ls=0.5,diis 23 -3034.8804860415 -2.46D-05 1.13D-05 5.97D-05 4504.2
d= 0,ls=0.5,diis 24 -3034.8804995225 -1.35D-05 8.30D-06 3.98D-05 4684.6
d= 0,ls=0.5,diis 25 -3034.8805077631 -8.24D-06 6.24D-06 2.48D-05 4864.7
d= 0,ls=0.5,diis 26 -3034.8805123870 -4.62D-06 4.65D-06 1.69D-05 5044.7
d= 0,ls=0.5,diis 27 -3034.8805152096 -2.82D-06 3.48D-06 1.09D-05 5226.3
d= 0,ls=0.5,diis 28 -3034.8805169099 -1.70D-06 2.64D-06 7.00D-06 5406.0
d= 0,ls=0.5,diis 29 -3034.8805179255 -1.02D-06 1.99D-06 4.50D-06 5585.8
d= 0,ls=0.5,diis 30 -3034.8805185464 -6.21D-07 1.50D-06 2.83D-06 5765.7
Total DFT energy = -3034.880518928109
One electron energy = -5994.647027877130
Coulomb energy = 2216.608472990690
Exchange-Corr. energy = -156.855675151142
Nuclear repulsion energy = 900.013711109474
Numeric. integr. density = 110.000058630291
Total iterative time = 5784.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828863D+02
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251810D+01
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973472 8 Br s 206 -0.051467 8 Br s
209 -0.047331 8 Br s 229 0.026717 8 Br dxx
232 0.026678 8 Br dyy 234 0.026681 8 Br dzz
207 -0.025914 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633539D+01
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.995268 8 Br px 212 -0.078612 8 Br py
213 0.066446 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633193D+01
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.997804 8 Br pz 211 -0.067507 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633175D+01
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.997109 8 Br py 211 0.077640 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917596D+01
MO Center= -3.6D+00, 1.4D+00, -1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552720 1 O s 2 0.463222 1 O s
10 0.040222 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025740D+01
MO Center= -2.3D+00, 1.5D+00, -8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565309 2 C s 31 0.452613 2 C s
39 0.042726 2 C s 35 0.040264 2 C s
126 0.025192 5 C s
Vector 8 Occ=2.000000D+00 E=-1.024224D+01
MO Center= 6.1D-01, -9.0D-01, 1.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565321 7 C s 176 0.452572 7 C s
184 0.040449 7 C s 180 0.036616 7 C s
198 -0.028852 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020829D+01
MO Center= -1.1D-01, 3.3D-01, -1.7D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564813 6 C s 147 0.452090 6 C s
151 0.043758 6 C s 315 -0.027886 10 C s
Vector 10 Occ=2.000000D+00 E=-1.020183D+01
MO Center= -1.5D+00, 2.8D-01, -6.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564668 12 C s 361 0.451934 12 C s
365 0.043775 12 C s 101 -0.035170 4 C s
Vector 11 Occ=2.000000D+00 E=-1.019571D+01
MO Center= -5.9D-02, -2.1D+00, -3.9D-02, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564312 9 C s 274 0.452079 9 C s
282 0.043846 9 C s 278 0.037929 9 C s
302 0.030894 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019167D+01
MO Center= -2.5D-01, 2.8D+00, -4.1D-02, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562435 4 C s 89 0.450647 4 C s
59 0.052482 3 C s 97 0.047062 4 C s
60 0.042136 3 C s 93 0.035001 4 C s
Vector 13 Occ=2.000000D+00 E=-1.019103D+01
MO Center= -2.1D+00, -1.1D+00, -1.1D-01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.528182 11 C s 332 0.423075 11 C s
302 0.200332 10 C s 303 0.160592 10 C s
336 0.037934 11 C s 340 0.034906 11 C s
Vector 14 Occ=2.000000D+00 E=-1.019016D+01
MO Center= -1.5D+00, -2.0D+00, -1.1D-01, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.527569 10 C s 303 0.422641 10 C s
331 -0.200762 11 C s 332 -0.160708 11 C s
311 0.045176 10 C s 307 0.034226 10 C s
315 -0.031836 10 C s 273 -0.028626 9 C s
Vector 15 Occ=2.000000D+00 E=-1.018847D+01
MO Center= -1.6D+00, 2.7D+00, -7.5D-02, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562711 3 C s 60 0.450726 3 C s
88 -0.052535 4 C s 68 0.044167 3 C s
89 -0.042000 4 C s 64 0.039325 3 C s
155 0.025648 6 C s
Vector 16 Occ=2.000000D+00 E=-1.018282D+01
MO Center= 5.1D-01, 1.6D+00, -4.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564900 5 C s 118 0.452412 5 C s
122 0.040685 5 C s 126 0.034118 5 C s
184 0.032624 7 C s 39 0.029787 2 C s
157 0.029682 6 C py
Vector 17 Occ=2.000000D+00 E=-8.702888D+00
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943121 8 Br s 208 0.063436 8 Br s
209 -0.025324 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.531798D+00
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.025959 8 Br px 217 0.108630 8 Br px
215 -0.077798 8 Br py 216 0.068193 8 Br pz
210 -0.059352 8 Br s 189 0.054144 7 C px
256 -0.038573 8 Br fxyy 258 -0.038611 8 Br fxzz
253 -0.036286 8 Br fxxx 223 0.034224 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.520586D+00
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.005140 8 Br pz 214 -0.067883 8 Br px
219 0.065236 8 Br pz 222 0.035913 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.520141D+00
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.012288 8 Br py 218 0.079089 8 Br py
214 0.074818 8 Br px 101 -0.034333 4 C s
221 0.031501 8 Br py 72 -0.031084 3 C s
344 0.031187 11 C s 259 -0.028751 8 Br fyyy
261 -0.028682 8 Br fyzz 254 -0.027289 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.646773D+00
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.952545 8 Br dxx 234 -0.491640 8 Br dzz
232 -0.461349 8 Br dyy 230 -0.202499 8 Br dxy
231 0.191433 8 Br dxz 235 0.082006 8 Br dxx
240 -0.044701 8 Br dzz 238 -0.042108 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.643576D+00
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.654924 8 Br dxz 237 0.143096 8 Br dxz
233 -0.126804 8 Br dyz 229 -0.111523 8 Br dxx
234 0.109977 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.643241D+00
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.653461 8 Br dxy 236 0.143405 8 Br dxy
232 -0.121738 8 Br dyy 229 0.116162 8 Br dxx
233 0.107884 8 Br dyz 231 0.041409 8 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.634268D+00
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.509131 8 Br dyz 232 -0.353129 8 Br dyy
234 0.354480 8 Br dzz 230 -0.154335 8 Br dxy
239 0.128736 8 Br dyz 231 0.067303 8 Br dxz
238 -0.030183 8 Br dyy 240 0.030242 8 Br dzz
Vector 25 Occ=2.000000D+00 E=-2.634267D+00
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.763446 8 Br dyy 234 -0.745484 8 Br dzz
233 0.707945 8 Br dyz 231 0.150227 8 Br dxz
230 0.069984 8 Br dxy 238 0.065274 8 Br dyy
240 -0.063579 8 Br dzz 239 0.060394 8 Br dyz
Vector 26 Occ=2.000000D+00 E=-1.078468D+00
MO Center= -3.4D+00, 1.6D+00, -1.0D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506085 1 O s 10 0.357745 1 O s
2 -0.172043 1 O s 35 0.140174 2 C s
39 0.127361 2 C s 1 -0.111487 1 O s
155 0.109601 6 C s 369 -0.089973 12 C s
40 0.087589 2 C px 389 0.086906 13 H s
Vector 27 Occ=2.000000D+00 E=-8.956012D-01
MO Center= -5.8D-01, -2.0D-02, -3.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.238736 6 C s 365 0.214210 12 C s
180 0.195294 7 C s 278 0.147524 9 C s
336 0.143523 11 C s 122 0.133209 5 C s
307 0.126380 10 C s 369 0.113810 12 C s
207 0.112964 8 Br s 35 0.108122 2 C s
Vector 28 Occ=2.000000D+00 E=-8.431852D-01
MO Center= -4.3D-01, 5.5D-01, -3.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.205287 3 C s 93 0.204093 4 C s
207 -0.192186 8 Br s 278 -0.184186 9 C s
180 -0.179982 7 C s 35 0.162888 2 C s
122 0.137202 5 C s 209 -0.137681 8 Br s
307 -0.133123 10 C s 184 -0.091033 7 C s
Vector 29 Occ=2.000000D+00 E=-8.138226D-01
MO Center= 1.8D-01, -6.4D-01, 2.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.370415 8 Br s 209 0.266568 8 Br s
336 -0.221527 11 C s 307 -0.176076 10 C s
365 -0.156584 12 C s 180 0.141667 7 C s
208 0.139060 8 Br s 122 0.123387 5 C s
93 0.089130 4 C s 340 -0.087638 11 C s
Vector 30 Occ=2.000000D+00 E=-7.670433D-01
MO Center= -8.8D-01, 2.7D-01, -5.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.217349 9 C s 307 0.211192 10 C s
365 -0.210706 12 C s 64 0.209186 3 C s
93 0.202958 4 C s 151 -0.187669 6 C s
68 0.089043 3 C s 274 -0.080698 9 C s
282 0.080435 9 C s 60 -0.077663 3 C s
Vector 31 Occ=2.000000D+00 E=-7.584288D-01
MO Center= -1.2D-01, 5.8D-01, -4.8D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.329251 8 Br s 209 0.226603 8 Br s
35 0.224529 2 C s 122 -0.216137 5 C s
151 -0.198847 6 C s 64 0.130059 3 C s
208 0.129532 8 Br s 6 -0.104203 1 O s
336 0.100012 11 C s 365 0.093395 12 C s
Vector 32 Occ=2.000000D+00 E=-7.155582D-01
MO Center= -5.2D-01, -9.5D-02, -3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.237651 8 Br s 336 0.231361 11 C s
180 -0.176379 7 C s 278 -0.170755 9 C s
122 0.168407 5 C s 209 0.168194 8 Br s
35 -0.160672 2 C s 93 0.141720 4 C s
307 0.123552 10 C s 64 -0.105758 3 C s
Vector 33 Occ=2.000000D+00 E=-6.534695D-01
MO Center= -1.2D+00, 6.9D-01, -6.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.200444 3 C s 122 -0.181100 5 C s
278 -0.174276 9 C s 35 -0.166339 2 C s
336 0.134179 11 C s 68 0.114253 3 C s
180 0.109739 7 C s 367 -0.098830 12 C py
7 -0.098337 1 O px 153 -0.094635 6 C py
Vector 34 Occ=2.000000D+00 E=-6.336528D-01
MO Center= -8.4D-01, 3.7D-01, -5.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.232672 4 C s 307 -0.225906 10 C s
151 -0.134857 6 C s 365 0.113139 12 C s
180 0.109452 7 C s 278 0.100725 9 C s
124 0.100025 5 C py 338 0.099755 11 C py
37 -0.097422 2 C py 64 -0.089923 3 C s
Vector 35 Occ=2.000000D+00 E=-6.066107D-01
MO Center= -1.4D+00, 4.1D-01, -5.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.181238 12 C s 180 0.178601 7 C s
7 0.170413 1 O px 152 0.139273 6 C px
207 -0.133585 8 Br s 11 0.128522 1 O px
336 0.128251 11 C s 3 0.116596 1 O px
36 -0.107301 2 C px 35 0.103872 2 C s
Vector 36 Occ=2.000000D+00 E=-5.570121D-01
MO Center= -1.3D+00, 5.7D-01, -6.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.157922 11 C s 122 0.145519 5 C s
307 -0.131381 10 C s 8 0.124204 1 O py
93 -0.124081 4 C s 7 -0.116318 1 O px
151 -0.109393 6 C s 182 -0.108577 7 C py
279 0.103440 9 C px 155 -0.100533 6 C s
Vector 37 Occ=2.000000D+00 E=-5.253599D-01
MO Center= -1.2D+00, 2.7D-01, -6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.127952 12 C py 180 0.121003 7 C s
65 0.117986 3 C px 337 -0.109634 11 C px
308 -0.105971 10 C px 207 -0.094853 8 Br s
7 -0.093682 1 O px 420 -0.090529 16 H s
400 -0.089261 14 H s 440 0.089578 18 H s
Vector 38 Occ=2.000000D+00 E=-5.197279D-01
MO Center= -9.3D-01, 5.1D-01, -6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.150230 3 C py 280 -0.135511 9 C py
124 -0.129691 5 C py 400 0.125933 14 H s
35 -0.123816 2 C s 430 0.119076 17 H s
62 0.107071 3 C py 64 0.103163 3 C s
180 -0.097950 7 C s 276 -0.096930 9 C py
Vector 39 Occ=2.000000D+00 E=-4.931301D-01
MO Center= -8.4D-01, 7.1D-01, -4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.134116 5 C px 7 -0.111785 1 O px
153 -0.111078 6 C py 36 0.107971 2 C px
182 0.105452 7 C py 366 -0.104667 12 C px
8 0.101500 1 O py 309 -0.099916 10 C py
410 0.097377 15 H s 95 0.095852 4 C py
Vector 40 Occ=2.000000D+00 E=-4.704747D-01
MO Center= -1.0D+00, 7.6D-02, -6.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.143114 9 C px 308 -0.140732 10 C px
366 0.135365 12 C px 152 -0.129325 6 C px
94 0.126575 4 C px 65 -0.104634 3 C px
7 0.102258 1 O px 275 0.101182 9 C px
304 -0.099086 10 C px 440 0.095926 18 H s
Vector 41 Occ=2.000000D+00 E=-4.502386D-01
MO Center= -1.0D+00, 3.7D-01, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.153980 7 C py 280 0.147518 9 C py
66 0.144442 3 C py 367 0.126359 12 C py
37 -0.120879 2 C py 400 0.118596 14 H s
338 -0.111074 11 C py 178 -0.108657 7 C py
276 0.103551 9 C py 62 0.102217 3 C py
Vector 42 Occ=2.000000D+00 E=-4.355495D-01
MO Center= -2.1D+00, 1.1D+00, -8.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231609 1 O pz 13 0.202430 1 O pz
38 0.193964 2 C pz 5 0.158385 1 O pz
368 0.141917 12 C pz 34 0.125875 2 C pz
42 0.108073 2 C pz 154 0.106291 6 C pz
67 0.100643 3 C pz 364 0.089817 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.270863D-01
MO Center= -4.0D-01, -3.2D-01, -2.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.165535 8 Br px 337 0.164464 11 C px
181 0.151954 7 C px 217 -0.151644 8 Br px
367 -0.122662 12 C py 450 -0.122336 19 H s
333 0.115056 11 C px 95 -0.114048 4 C py
449 -0.106795 19 H s 177 0.100433 7 C px
Vector 44 Occ=2.000000D+00 E=-4.209712D-01
MO Center= -1.0D+00, 6.5D-01, -5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.162366 4 C s 124 0.152593 5 C py
8 -0.146095 1 O py 95 -0.145765 4 C py
309 -0.144337 10 C py 153 -0.131036 6 C py
344 -0.127672 11 C s 286 0.123145 9 C s
12 -0.119513 1 O py 10 0.112571 1 O s
Vector 45 Occ=2.000000D+00 E=-4.040157D-01
MO Center= -1.0D+00, 2.9D-01, -6.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.161287 5 C px 8 -0.143135 1 O py
10 0.130891 1 O s 280 -0.115094 9 C py
430 0.115445 17 H s 119 0.113682 5 C px
420 0.114242 16 H s 12 -0.112770 1 O py
6 0.102609 1 O s 4 -0.100516 1 O py
Vector 46 Occ=2.000000D+00 E=-3.920324D-01
MO Center= -1.0D+00, -5.3D-02, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.221697 1 O pz 13 0.195599 1 O pz
183 -0.170842 7 C pz 5 0.151586 1 O pz
154 -0.139073 6 C pz 281 -0.125879 9 C pz
179 -0.109259 7 C pz 187 -0.109698 7 C pz
219 -0.100824 8 Br pz 310 -0.097514 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.854838D-01
MO Center= -8.4D-01, 6.1D-01, -2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.161247 4 C px 65 0.156714 3 C px
8 0.152979 1 O py 12 0.128350 1 O py
220 0.123976 8 Br px 181 -0.116410 7 C px
61 0.111762 3 C px 90 -0.112037 4 C px
217 0.111688 8 Br px 7 0.109115 1 O px
Vector 48 Occ=2.000000D+00 E=-3.604299D-01
MO Center= -7.3D-01, 1.1D-01, -4.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.153414 2 C py 182 -0.120944 7 C py
41 0.119131 2 C py 338 0.118427 11 C py
95 0.116823 4 C py 309 -0.110226 10 C py
153 0.108977 6 C py 33 0.105922 2 C py
66 -0.106070 3 C py 124 -0.105773 5 C py
Vector 49 Occ=2.000000D+00 E=-3.516099D-01
MO Center= -7.8D-01, 2.9D-01, -4.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.137691 6 C px 366 -0.124022 12 C px
337 0.119770 11 C px 220 0.107625 8 Br px
7 -0.105741 1 O px 8 -0.100973 1 O py
148 0.098137 6 C px 217 0.096660 8 Br px
367 -0.095649 12 C py 65 -0.093499 3 C px
Vector 50 Occ=2.000000D+00 E=-3.381830D-01
MO Center= -7.7D-01, 1.1D+00, -4.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.187884 4 C pz 9 0.177723 1 O pz
13 0.163419 1 O pz 125 -0.155901 5 C pz
67 -0.142101 3 C pz 100 -0.138135 4 C pz
5 0.121886 1 O pz 92 -0.122082 4 C pz
281 0.115159 9 C pz 129 -0.111441 5 C pz
Vector 51 Occ=2.000000D+00 E=-3.218753D-01
MO Center= 3.5D-01, -8.2D-01, 1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.298450 8 Br pz 222 0.229526 8 Br pz
339 -0.169938 11 C pz 225 0.168012 8 Br pz
310 -0.138661 10 C pz 343 -0.127402 11 C pz
368 -0.119670 12 C pz 335 -0.111339 11 C pz
314 -0.105240 10 C pz 183 0.099212 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.935728D-01
MO Center= 2.3D+00, -9.3D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.414181 8 Br py 221 0.341754 8 Br py
224 0.266351 8 Br py 101 0.110552 4 C s
215 -0.095327 8 Br py 286 0.082296 9 C s
186 -0.079324 7 C py 344 -0.078422 11 C s
199 0.062995 7 C dxy 279 0.062626 9 C px
Vector 53 Occ=2.000000D+00 E=-2.692612D-01
MO Center= -8.3D-01, 4.0D-01, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.189358 6 C pz 67 0.178318 3 C pz
310 0.161540 10 C pz 368 -0.159381 12 C pz
96 0.154920 4 C pz 281 0.152751 9 C pz
71 0.151519 3 C pz 158 -0.144784 6 C pz
314 0.132951 10 C pz 285 0.128160 9 C pz
Vector 54 Occ=2.000000D+00 E=-2.647878D-01
MO Center= 2.2D-03, -1.5D-01, 3.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.266071 8 Br pz 222 0.203517 8 Br pz
225 0.182908 8 Br pz 9 -0.150918 1 O pz
13 -0.142608 1 O pz 368 0.138524 12 C pz
183 -0.126193 7 C pz 339 0.123254 11 C pz
281 -0.120645 9 C pz 125 -0.113589 5 C pz
Vector 55 Occ=2.000000D+00 E=-2.143016D-01
MO Center= -7.8D-01, 5.5D-01, -4.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.184210 5 C pz 129 0.172793 5 C pz
38 -0.163807 2 C pz 183 -0.157990 7 C pz
42 -0.150961 2 C pz 339 0.143217 11 C pz
13 0.138007 1 O pz 9 0.135495 1 O pz
187 -0.135696 7 C pz 67 -0.132029 3 C pz
Vector 56 Occ=0.000000D+00 E=-6.381968D-02
MO Center= -8.2D-01, 2.5D-02, -5.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.309116 7 C pz 347 0.294131 11 C pz
187 0.257930 7 C pz 343 0.247723 11 C pz
42 -0.239381 2 C pz 183 0.201693 7 C pz
289 -0.193477 9 C pz 129 -0.191102 5 C pz
339 0.191859 11 C pz 285 -0.181234 9 C pz
Vector 57 Occ=0.000000D+00 E=-3.250095D-02
MO Center= -8.2D-01, 3.6D-01, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.411808 12 C pz 162 -0.390220 6 C pz
104 0.376202 4 C pz 75 -0.368553 3 C pz
318 -0.330879 10 C pz 289 0.298243 9 C pz
100 0.262474 4 C pz 314 -0.257867 10 C pz
158 -0.248306 6 C pz 71 -0.243822 3 C pz
Vector 58 Occ=0.000000D+00 E=-2.007382D-02
MO Center= -2.9D+00, 2.2D+00, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.719051 14 H s 74 -1.054544 3 C py
392 0.993971 13 H s 452 0.802870 19 H s
374 -0.788612 12 C px 44 0.729603 2 C px
160 0.732322 6 C px 72 -0.697117 3 C s
345 0.642072 11 C px 189 -0.601847 7 C px
Vector 59 Occ=0.000000D+00 E=-1.313227D-02
MO Center= 1.4D+00, -2.6D-02, 8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.854915 8 Br s 189 -1.253942 7 C px
402 -1.069862 14 H s 226 -0.890637 8 Br px
422 -0.756645 16 H s 161 0.737747 6 C py
188 -0.722347 7 C s 74 0.667433 3 C py
442 0.661590 18 H s 375 0.610507 12 C py
Vector 60 Occ=0.000000D+00 E=-5.859547D-04
MO Center= -1.6D-01, -2.2D+00, -5.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.751759 7 C px 210 -3.204301 8 Br s
442 2.430951 18 H s 432 2.146088 17 H s
315 -2.054071 10 C s 287 -2.035884 9 C px
317 1.841883 10 C py 422 1.554353 16 H s
188 1.183845 7 C s 131 -1.176545 5 C px
Vector 61 Occ=0.000000D+00 E= 3.902538D-03
MO Center= -8.2D-01, 2.8D+00, -7.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.064283 15 H s 103 -1.863020 4 C py
102 -1.325205 4 C px 452 -1.331176 19 H s
44 -1.299704 2 C px 402 1.295976 14 H s
375 -1.197470 12 C py 442 -1.050153 18 H s
392 -1.037084 13 H s 161 -0.904921 6 C py
Vector 62 Occ=0.000000D+00 E= 1.296040D-02
MO Center= -6.5D-01, 5.7D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.746664 6 C pz 133 0.723752 5 C pz
191 0.639107 7 C pz 46 0.371850 2 C pz
42 0.345013 2 C pz 347 0.322227 11 C pz
289 -0.312545 9 C pz 104 -0.294152 4 C pz
129 0.276849 5 C pz 158 -0.248221 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.096423D-02
MO Center= -7.7D-01, -1.6D+00, -7.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.233725 4 C s 432 3.740473 17 H s
189 2.943150 7 C px 210 -2.886678 8 Br s
288 2.775013 9 C py 287 -2.587661 9 C px
442 -2.517168 18 H s 452 -2.425964 19 H s
43 -2.287848 2 C s 345 -2.270440 11 C px
Vector 64 Occ=0.000000D+00 E= 2.352206D-02
MO Center= -5.7D-01, 9.2D-01, -3.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.027120 5 C px 345 -3.899617 11 C px
422 -3.876658 16 H s 374 3.619184 12 C px
402 3.562285 14 H s 452 -3.469464 19 H s
74 -2.664390 3 C py 160 -2.276073 6 C px
442 1.963747 18 H s 101 1.857804 4 C s
Vector 65 Occ=0.000000D+00 E= 4.038878D-02
MO Center= -5.5D-01, 1.1D+00, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.648703 14 H s 72 -2.893674 3 C s
130 2.671076 5 C s 210 2.680416 8 Br s
315 -2.638036 10 C s 74 -2.149917 3 C py
374 -2.076887 12 C px 345 1.954242 11 C px
286 -1.845817 9 C s 412 -1.818618 15 H s
Vector 66 Occ=0.000000D+00 E= 4.205322D-02
MO Center= 2.9D-01, -3.3D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.720224 12 C pz 162 -1.424813 6 C pz
191 1.275385 7 C pz 347 -1.091508 11 C pz
228 -1.013194 8 Br pz 289 -0.906034 9 C pz
46 -0.837503 2 C pz 219 0.517392 8 Br pz
318 0.467870 10 C pz 101 -0.454868 4 C s
Vector 67 Occ=0.000000D+00 E= 4.809809D-02
MO Center= -3.7D-01, -1.3D+00, -4.1D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 5.648238 8 Br s 189 -4.586188 7 C px
452 -4.508706 19 H s 101 -4.338351 4 C s
442 4.041219 18 H s 131 -3.424766 5 C px
422 3.036568 16 H s 344 2.837907 11 C s
345 -2.600077 11 C px 102 2.564965 4 C px
Vector 68 Occ=0.000000D+00 E= 5.121070D-02
MO Center= 3.7D-01, 7.7D-01, 2.8D-02, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.140485 7 C px 412 -5.158246 15 H s
210 -5.049046 8 Br s 402 4.488827 14 H s
432 -3.768270 17 H s 103 3.311799 4 C py
422 3.168072 16 H s 74 -3.151739 3 C py
101 3.084682 4 C s 374 2.814609 12 C px
Vector 69 Occ=0.000000D+00 E= 6.205683D-02
MO Center= -4.3D-01, 4.7D-01, -4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.298301 3 C pz 318 -1.241296 10 C pz
347 1.117228 11 C pz 104 -1.074491 4 C pz
376 -1.058644 12 C pz 228 -0.968557 8 Br pz
289 0.555749 9 C pz 315 -0.509840 10 C s
133 0.458434 5 C pz 219 0.426713 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.467592D-02
MO Center= -4.0D-01, 4.0D-01, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.459193 7 C pz 46 1.372542 2 C pz
289 -1.124317 9 C pz 376 -1.094097 12 C pz
104 1.056019 4 C pz 318 0.937083 10 C pz
228 -0.871060 8 Br pz 75 -0.600785 3 C pz
189 -0.375410 7 C px 162 -0.343398 6 C pz
Vector 71 Occ=0.000000D+00 E= 6.908386D-02
MO Center= -7.5D-01, 2.7D-01, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.199987 6 C pz 376 -4.194859 12 C pz
46 2.664884 2 C pz 191 -2.585525 7 C pz
133 -1.770460 5 C pz 347 1.689591 11 C pz
75 -1.590168 3 C pz 289 1.489792 9 C pz
210 1.358588 8 Br s 189 -1.022337 7 C px
Vector 72 Occ=0.000000D+00 E= 7.243740D-02
MO Center= 1.9D-02, 2.4D-01, -4.5D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 9.160815 8 Br s 189 -7.616743 7 C px
101 -6.005711 4 C s 44 4.716001 2 C px
374 -4.665271 12 C px 286 -3.955551 9 C s
102 3.785241 4 C px 188 -3.310298 7 C s
412 -3.301206 15 H s 452 3.183004 19 H s
Vector 73 Occ=0.000000D+00 E= 7.678081D-02
MO Center= 1.7D-01, -2.9D-01, -1.6D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.114408 4 C s 286 7.848411 9 C s
189 6.814656 7 C px 317 6.419160 10 C py
344 -6.348499 11 C s 45 -6.237094 2 C py
43 -5.390853 2 C s 73 -5.163559 3 C px
442 4.917104 18 H s 287 -4.671408 9 C px
Vector 74 Occ=0.000000D+00 E= 8.422867D-02
MO Center= -5.5D-01, 8.1D-01, 4.3D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.296108 4 C s 344 -9.877158 11 C s
286 8.374133 9 C s 73 -7.463982 3 C px
43 -6.732584 2 C s 316 -4.945679 10 C px
45 -4.860760 2 C py 210 4.818228 8 Br s
159 -4.071329 6 C s 189 -3.571282 7 C px
Vector 75 Occ=0.000000D+00 E= 8.984967D-02
MO Center= -2.0D+00, 1.6D+00, -3.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.557759 7 C px 160 -4.781208 6 C px
44 -4.679779 2 C px 210 -4.609429 8 Br s
402 -4.236470 14 H s 74 4.126562 3 C py
374 4.041186 12 C px 161 3.525967 6 C py
344 3.262743 11 C s 373 3.131512 12 C s
Vector 76 Occ=0.000000D+00 E= 9.964959D-02
MO Center= 3.1D-01, -2.8D-01, -2.4D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.212766 10 C s 210 -9.319151 8 Br s
130 -8.735079 5 C s 72 5.766007 3 C s
102 4.734825 4 C px 373 -4.657679 12 C s
422 4.209010 16 H s 412 -3.848809 15 H s
189 3.512522 7 C px 101 -3.494977 4 C s
Vector 77 Occ=0.000000D+00 E= 1.036589D-01
MO Center= -4.0D-01, -7.9D-01, -4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.150894 12 C pz 162 3.814574 6 C pz
46 2.898915 2 C pz 347 2.220170 11 C pz
133 -2.076708 5 C pz 191 -1.684919 7 C pz
75 -1.508956 3 C pz 318 -1.219647 10 C pz
228 1.102567 8 Br pz 315 -1.011557 10 C s
Vector 78 Occ=0.000000D+00 E= 1.077775D-01
MO Center= -9.3D-01, 3.9D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.496015 15 H s 103 -5.893001 4 C py
402 5.674602 14 H s 43 -5.507399 2 C s
101 5.470258 4 C s 74 -5.209246 3 C py
344 -4.706239 11 C s 161 -4.054293 6 C py
102 -3.690301 4 C px 286 3.489726 9 C s
Vector 79 Occ=0.000000D+00 E= 1.102021D-01
MO Center= -1.4D+00, -2.6D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.475448 7 C px 317 6.870620 10 C py
442 6.874501 18 H s 315 -5.942425 10 C s
287 -5.119487 9 C px 210 -4.653855 8 Br s
432 3.899959 17 H s 375 3.334281 12 C py
344 -3.305255 11 C s 72 -2.882962 3 C s
Vector 80 Occ=0.000000D+00 E= 1.107738D-01
MO Center= -3.1D-01, 1.8D-01, 5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 6.144635 10 C s 189 -4.640988 7 C px
287 4.377080 9 C px 101 -3.670508 4 C s
344 3.538830 11 C s 210 3.158500 8 Br s
72 2.930233 3 C s 317 -2.881730 10 C py
73 2.713269 3 C px 442 -2.466818 18 H s
Vector 81 Occ=0.000000D+00 E= 1.155491D-01
MO Center= -2.6D-01, 2.7D-01, 3.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.943371 10 C s 101 -15.292135 4 C s
73 11.247793 3 C px 130 -10.311239 5 C s
287 8.704938 9 C px 344 8.571500 11 C s
210 7.916664 8 Br s 72 7.814865 3 C s
188 -7.382316 7 C s 131 6.380150 5 C px
Vector 82 Occ=0.000000D+00 E= 1.246670D-01
MO Center= -7.7D-01, 3.8D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 2.215725 10 C s 374 2.180644 12 C px
101 2.137276 4 C s 376 -2.002258 12 C pz
104 1.988049 4 C pz 286 1.733433 9 C s
72 1.680225 3 C s 43 -1.638590 2 C s
347 1.580085 11 C pz 189 1.459753 7 C px
Vector 83 Occ=0.000000D+00 E= 1.290724D-01
MO Center= -1.4D+00, -1.2D+00, -1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 10.233858 11 C px 432 -9.524598 17 H s
288 -8.732248 9 C py 452 8.671063 19 H s
101 -8.161131 4 C s 131 -6.352088 5 C px
374 -5.298745 12 C px 43 5.081121 2 C s
315 -4.946723 10 C s 422 4.870713 16 H s
Vector 84 Occ=0.000000D+00 E= 1.314936D-01
MO Center= -7.5D-01, -1.2D-01, -9.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 4.277687 11 C px 189 -3.544476 7 C px
287 3.526242 9 C px 452 3.235658 19 H s
288 -3.090159 9 C py 104 -3.009586 4 C pz
374 -2.970034 12 C px 432 -2.838585 17 H s
318 2.671454 10 C pz 162 -2.646811 6 C pz
Vector 85 Occ=0.000000D+00 E= 1.337969D-01
MO Center= -5.2D-01, 7.8D-02, -8.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.481045 7 C px 374 10.304796 12 C px
210 -8.211305 8 Br s 402 6.432991 14 H s
160 -6.148416 6 C px 315 6.160154 10 C s
131 6.053389 5 C px 74 -5.788436 3 C py
345 -5.672358 11 C px 44 -4.919091 2 C px
Vector 86 Occ=0.000000D+00 E= 1.356444D-01
MO Center= -5.7D-02, 1.2D+00, 2.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -8.801550 16 H s 101 8.286992 4 C s
74 -7.187243 3 C py 131 5.691979 5 C px
402 4.844194 14 H s 286 4.241143 9 C s
374 3.761788 12 C px 344 -3.583307 11 C s
43 -3.479899 2 C s 452 3.011247 19 H s
Vector 87 Occ=0.000000D+00 E= 1.500431D-01
MO Center= -5.6D-01, 4.8D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 14.906643 10 C s 72 10.748832 3 C s
286 10.030471 9 C s 130 -9.689270 5 C s
101 9.124068 4 C s 374 8.115064 12 C px
43 -7.521093 2 C s 189 6.572039 7 C px
210 -5.670723 8 Br s 373 -5.461013 12 C s
Vector 88 Occ=0.000000D+00 E= 1.505335D-01
MO Center= -1.1D+00, 6.2D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.301238 12 C pz 46 4.206951 2 C pz
75 -2.654459 3 C pz 289 2.368730 9 C pz
131 2.073831 5 C px 191 -1.852395 7 C pz
102 -1.755641 4 C px 101 1.606400 4 C s
103 -1.393853 4 C py 374 1.370413 12 C px
Vector 89 Occ=0.000000D+00 E= 1.527536D-01
MO Center= -5.0D-01, 1.4D+00, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 4.089195 10 C s 130 -4.022632 5 C s
131 -4.023369 5 C px 102 3.960566 4 C px
101 -2.578723 4 C s 412 -2.577519 15 H s
72 2.304947 3 C s 422 2.302298 16 H s
103 2.183910 4 C py 210 2.036922 8 Br s
Vector 90 Occ=0.000000D+00 E= 1.579178D-01
MO Center= -7.9D-01, -4.2D-01, -1.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.375199 4 C s 442 -9.283919 18 H s
422 -8.877935 16 H s 131 7.909301 5 C px
317 -7.806318 10 C py 130 7.697059 5 C s
102 -7.479710 4 C px 432 7.508162 17 H s
287 -6.859049 9 C px 412 6.794119 15 H s
Vector 91 Occ=0.000000D+00 E= 1.631336D-01
MO Center= -1.0D+00, 1.3D+00, -5.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 25.163816 10 C s 72 24.294021 3 C s
286 18.936609 9 C s 130 -17.872428 5 C s
374 16.181755 12 C px 43 -14.307557 2 C s
103 -13.009565 4 C py 101 12.534421 4 C s
131 12.031514 5 C px 317 12.083409 10 C py
Vector 92 Occ=0.000000D+00 E= 1.730958D-01
MO Center= -7.3D-01, -5.6D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 5.872771 8 Br s 347 3.893732 11 C pz
189 -3.487909 7 C px 376 -3.501884 12 C pz
374 -2.663694 12 C px 191 2.539474 7 C pz
318 -2.535992 10 C pz 44 2.261124 2 C px
315 -1.723124 10 C s 131 -1.560516 5 C px
Vector 93 Occ=0.000000D+00 E= 1.761496D-01
MO Center= -1.6D-01, -1.0D+00, 6.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.814376 8 Br s 315 -5.696044 10 C s
189 -5.467495 7 C px 374 -5.047761 12 C px
288 -4.228692 9 C py 287 -4.194119 9 C px
317 3.983785 10 C py 44 3.845485 2 C px
442 3.614387 18 H s 452 -3.613228 19 H s
Vector 94 Occ=0.000000D+00 E= 1.831301D-01
MO Center= -7.9D-01, -2.5D-01, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 30.802238 10 C s 72 16.703503 3 C s
130 -16.285324 5 C s 188 -15.051017 7 C s
373 -13.579666 12 C s 346 13.123539 11 C py
287 9.116222 9 C px 288 8.776748 9 C py
102 8.732797 4 C px 161 8.069029 6 C py
Vector 95 Occ=0.000000D+00 E= 1.853833D-01
MO Center= -7.1D-01, 5.8D-01, -6.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.561014 3 C py 103 -8.995410 4 C py
375 8.941611 12 C py 132 7.799917 5 C py
422 -6.937332 16 H s 43 6.874340 2 C s
161 -6.700380 6 C py 101 -6.517827 4 C s
346 -6.491618 11 C py 288 -6.422226 9 C py
Vector 96 Occ=0.000000D+00 E= 1.914003D-01
MO Center= -4.5D-01, 5.0D-01, -9.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 16.002136 7 C px 210 -16.029247 8 Br s
44 -11.187968 2 C px 101 9.005848 4 C s
374 7.892745 12 C px 188 6.849070 7 C s
317 6.586927 10 C py 74 -6.066792 3 C py
102 -5.720143 4 C px 288 -5.431500 9 C py
Vector 97 Occ=0.000000D+00 E= 1.927411D-01
MO Center= -3.3D-01, 6.9D-01, 9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.659821 4 C s 44 4.420775 2 C px
189 -4.009671 7 C px 210 3.741955 8 Br s
104 -3.607272 4 C pz 133 3.573576 5 C pz
315 -3.559219 10 C s 75 3.431361 3 C pz
286 -3.322746 9 C s 43 3.226202 2 C s
Vector 98 Occ=0.000000D+00 E= 2.017018D-01
MO Center= -8.8D-01, -4.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -5.585068 7 C pz 101 5.327990 4 C s
289 4.821757 9 C pz 46 -4.491358 2 C pz
318 -4.400489 10 C pz 344 -3.793288 11 C s
75 3.455924 3 C pz 286 3.432471 9 C s
104 -3.163044 4 C pz 347 2.993785 11 C pz
Vector 99 Occ=0.000000D+00 E= 2.093327D-01
MO Center= 1.5D-01, -6.1D-03, 8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 15.807126 7 C px 210 -12.926065 8 Br s
315 -11.990957 10 C s 188 9.257321 7 C s
130 8.401030 5 C s 72 -7.703844 3 C s
102 -7.572518 4 C px 373 7.563813 12 C s
375 -7.143851 12 C py 287 -6.345857 9 C px
Vector 100 Occ=0.000000D+00 E= 2.168197D-01
MO Center= -3.8D-01, 8.1D-01, 2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.173419 4 C s 286 36.173299 9 C s
43 -34.087206 2 C s 344 -33.559659 11 C s
45 -24.252090 2 C py 73 -23.357945 3 C px
72 20.563564 3 C s 316 -17.025035 10 C px
159 -16.532443 6 C s 346 16.327254 11 C py
Vector 101 Occ=0.000000D+00 E= 2.205149D-01
MO Center= 1.2D+00, -3.4D-02, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.133901 4 C s 162 -14.410246 6 C pz
344 -12.430792 11 C s 286 10.333675 9 C s
376 10.167404 12 C pz 43 -8.962548 2 C s
45 -8.364613 2 C py 191 8.296991 7 C pz
133 7.307043 5 C pz 73 -7.146271 3 C px
Vector 102 Occ=0.000000D+00 E= 2.222067D-01
MO Center= 4.9D-02, 3.1D-01, 2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.222314 4 C s 344 -20.546591 11 C s
315 -18.974235 10 C s 286 11.652189 9 C s
45 -11.548748 2 C py 287 -11.150542 9 C px
210 9.638708 8 Br s 102 -9.307847 4 C px
43 -9.096695 2 C s 130 8.236799 5 C s
Vector 103 Occ=0.000000D+00 E= 2.259486D-01
MO Center= -4.5D-01, 2.7D-01, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 30.822047 10 C s 72 26.946414 3 C s
130 -25.819054 5 C s 43 -20.269971 2 C s
286 18.473962 9 C s 101 17.778170 4 C s
373 -17.468907 12 C s 346 16.097990 11 C py
344 -15.756855 11 C s 188 -15.517598 7 C s
Vector 104 Occ=0.000000D+00 E= 2.276278D-01
MO Center= -1.7D-01, 1.8D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -13.460893 6 C pz 101 12.444421 4 C s
376 11.626476 12 C pz 344 -8.466136 11 C s
191 7.832068 7 C pz 43 -6.548025 2 C s
286 6.554250 9 C s 45 -5.080055 2 C py
73 -4.935537 3 C px 347 -4.558552 11 C pz
Vector 105 Occ=0.000000D+00 E= 2.333671D-01
MO Center= -5.0D-01, 4.2D-02, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.721327 4 C s 315 -32.878992 10 C s
344 -24.390153 11 C s 130 19.109704 5 C s
73 -18.635778 3 C px 45 -17.008939 2 C py
286 16.016440 9 C s 287 -15.403163 9 C px
190 -13.855531 7 C py 72 -13.301173 3 C s
Vector 106 Occ=0.000000D+00 E= 2.405122D-01
MO Center= -8.5D-01, 6.0D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 30.208886 10 C s 130 -20.357835 5 C s
72 15.928416 3 C s 189 14.518763 7 C px
374 12.406674 12 C px 101 -9.259292 4 C s
210 -8.574334 8 Br s 373 -8.543217 12 C s
190 7.776017 7 C py 73 7.031288 3 C px
Vector 107 Occ=0.000000D+00 E= 2.426970D-01
MO Center= -1.2D+00, -9.2D-01, -5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.603654 4 C s 189 -11.403613 7 C px
375 -10.118098 12 C py 43 -9.128672 2 C s
316 -8.399840 10 C px 286 8.061278 9 C s
74 -7.681398 3 C py 344 -7.525619 11 C s
345 -7.428819 11 C px 210 7.292087 8 Br s
Vector 108 Occ=0.000000D+00 E= 2.529759D-01
MO Center= -1.2D+00, 4.7D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.384376 4 C s 344 -27.703445 11 C s
286 24.370575 9 C s 43 -21.295471 2 C s
45 -16.834772 2 C py 73 -15.489892 3 C px
189 15.353427 7 C px 374 13.550934 12 C px
74 -13.207637 3 C py 317 13.156867 10 C py
Vector 109 Occ=0.000000D+00 E= 2.586174D-01
MO Center= -5.6D-01, 7.4D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -13.549641 12 C px 160 13.407611 6 C px
189 -12.863719 7 C px 101 -10.190413 4 C s
287 9.602505 9 C px 161 -8.805547 6 C py
73 8.358346 3 C px 130 -8.309922 5 C s
190 7.694760 7 C py 345 6.718896 11 C px
Vector 110 Occ=0.000000D+00 E= 2.626239D-01
MO Center= 4.2D-01, 1.3D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.626393 10 C s 72 16.340396 3 C s
286 14.278529 9 C s 101 13.606287 4 C s
374 13.654404 12 C px 43 -12.964955 2 C s
188 -12.041939 7 C s 130 -11.674175 5 C s
346 10.270978 11 C py 131 9.487233 5 C px
Vector 111 Occ=0.000000D+00 E= 2.637841D-01
MO Center= 7.5D-02, -2.5D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 34.853988 10 C s 72 28.602358 3 C s
130 -24.714202 5 C s 286 21.904933 9 C s
188 -18.073151 7 C s 373 -17.305782 12 C s
43 -16.769551 2 C s 101 15.945839 4 C s
344 -15.971063 11 C s 346 13.766245 11 C py
Vector 112 Occ=0.000000D+00 E= 2.722930D-01
MO Center= -4.8D-01, -2.3D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.606521 4 C s 344 -21.437920 11 C s
315 -20.851954 10 C s 45 -15.818299 2 C py
287 -15.118945 9 C px 286 13.025568 9 C s
161 -12.662717 6 C py 73 -10.859444 3 C px
288 -8.873049 9 C py 102 -8.017561 4 C px
Vector 113 Occ=0.000000D+00 E= 2.823043D-01
MO Center= -1.5D+00, 7.1D-01, -1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -6.931407 12 C pz 46 6.837460 2 C pz
75 -2.969856 3 C pz 17 -2.434386 1 O pz
347 2.325906 11 C pz 162 2.206776 6 C pz
315 1.987984 10 C s 374 1.909031 12 C px
131 1.645620 5 C px 104 1.511587 4 C pz
Vector 114 Occ=0.000000D+00 E= 2.843012D-01
MO Center= -1.2D+00, 7.1D-01, -6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 14.649271 10 C s 374 12.717681 12 C px
73 11.057123 3 C px 160 -10.701227 6 C px
101 -10.378935 4 C s 344 9.514360 11 C s
189 9.434233 7 C px 44 -8.840761 2 C px
131 8.669737 5 C px 161 6.675117 6 C py
Vector 115 Occ=0.000000D+00 E= 2.953317D-01
MO Center= -3.0D-01, 1.0D+00, -3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.875880 4 C s 103 -10.664181 4 C py
412 9.314730 15 H s 131 8.102743 5 C px
286 7.949263 9 C s 102 -7.892523 4 C px
43 -6.685003 2 C s 344 -6.402909 11 C s
422 -6.313232 16 H s 73 -5.889154 3 C px
Vector 116 Occ=0.000000D+00 E= 2.978521D-01
MO Center= -8.6D-01, -1.8D-01, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.745530 10 C s 130 -20.713922 5 C s
72 16.991001 3 C s 375 15.225547 12 C py
345 -12.723388 11 C px 101 -11.245944 4 C s
317 10.653316 10 C py 190 10.270973 7 C py
373 -10.132000 12 C s 102 9.910296 4 C px
Vector 117 Occ=0.000000D+00 E= 3.087357D-01
MO Center= -3.9D-02, -4.9D-01, -3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 28.901097 10 C s 72 21.467634 3 C s
130 -20.987710 5 C s 373 -11.805690 12 C s
190 10.942117 7 C py 188 -10.015226 7 C s
286 9.973126 9 C s 346 9.836152 11 C py
287 8.937911 9 C px 102 7.634468 4 C px
Vector 118 Occ=0.000000D+00 E= 3.133916D-01
MO Center= -8.3D-01, 8.8D-01, -2.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 13.753819 3 C py 131 -11.030220 5 C px
345 9.476046 11 C px 288 -8.539189 9 C py
402 -7.885650 14 H s 375 7.277146 12 C py
317 7.217900 10 C py 422 6.785750 16 H s
432 -5.229844 17 H s 346 -5.174446 11 C py
Vector 119 Occ=0.000000D+00 E= 3.178452D-01
MO Center= -5.9D-01, 9.2D-01, -5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.967904 4 C s 344 -20.300559 11 C s
315 -18.916391 10 C s 287 -17.306374 9 C px
45 -17.094963 2 C py 103 -15.238166 4 C py
189 14.734581 7 C px 102 -13.953950 4 C px
286 12.716176 9 C s 374 12.123816 12 C px
Vector 120 Occ=0.000000D+00 E= 3.245077D-01
MO Center= -1.5D+00, -9.8D-01, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.483964 10 C s 130 -18.792696 5 C s
317 17.372311 10 C py 101 -15.112802 4 C s
374 15.136845 12 C px 73 13.260254 3 C px
190 12.370390 7 C py 72 11.681240 3 C s
442 11.724039 18 H s 288 -10.372625 9 C py
Vector 121 Occ=0.000000D+00 E= 3.303788D-01
MO Center= 9.9D-01, -6.5D-01, 2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.792376 4 C s 225 4.155532 8 Br pz
191 -4.022134 7 C pz 344 -3.588794 11 C s
219 2.891006 8 Br pz 46 -2.688245 2 C pz
316 -2.609219 10 C px 162 2.533670 6 C pz
43 -2.520619 2 C s 317 -2.492930 10 C py
Vector 122 Occ=0.000000D+00 E= 3.324267D-01
MO Center= -9.5D-02, 5.4D-01, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.603671 5 C s 315 15.433126 10 C s
72 14.909737 3 C s 190 12.423071 7 C py
189 10.801913 7 C px 161 -10.737434 6 C py
103 -9.985450 4 C py 374 9.615462 12 C px
288 -8.583092 9 C py 286 7.404447 9 C s
Vector 123 Occ=0.000000D+00 E= 3.404841D-01
MO Center= -1.8D+00, 4.7D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.092723 4 C s 374 28.936995 12 C px
315 27.158254 10 C s 43 -26.310276 2 C s
286 25.535637 9 C s 189 24.218059 7 C px
72 21.077517 3 C s 344 -18.846666 11 C s
130 -18.288675 5 C s 44 -17.653614 2 C px
Vector 124 Occ=0.000000D+00 E= 3.496024D-01
MO Center= 6.9D-01, -5.4D-01, -6.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.029857 7 C px 374 8.029800 12 C px
160 -7.618900 6 C px 210 -6.568003 8 Br s
184 -6.236482 7 C s 188 4.488565 7 C s
344 4.321058 11 C s 373 4.066368 12 C s
159 4.023971 6 C s 44 -3.953599 2 C px
Vector 125 Occ=0.000000D+00 E= 3.601886D-01
MO Center= -5.1D-01, 4.9D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.451804 2 C s 315 -11.446058 10 C s
188 11.212768 7 C s 346 -11.239698 11 C py
189 9.318498 7 C px 373 9.118075 12 C s
375 8.909006 12 C py 101 -8.481144 4 C s
14 -8.363552 1 O s 288 -7.697715 9 C py
Vector 126 Occ=0.000000D+00 E= 3.751625D-01
MO Center= -1.1D+00, 3.6D-01, -7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -15.410736 11 C s 286 15.112099 9 C s
72 13.991609 3 C s 45 -13.466468 2 C py
101 13.243231 4 C s 103 -11.277389 4 C py
130 -10.458262 5 C s 315 10.497206 10 C s
375 10.179085 12 C py 43 -9.599547 2 C s
Vector 127 Occ=0.000000D+00 E= 3.845720D-01
MO Center= 3.1D-01, -4.0D-01, -4.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.924295 4 C s 189 24.857151 7 C px
210 -22.692048 8 Br s 43 -20.257221 2 C s
286 18.838766 9 C s 344 -16.407239 11 C s
374 13.726944 12 C px 74 -12.084467 3 C py
45 -11.546873 2 C py 73 -9.693621 3 C px
Vector 128 Occ=0.000000D+00 E= 4.005606D-01
MO Center= -9.6D-01, 3.9D-01, -4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.712286 4 C s 286 22.625262 9 C s
344 -21.480032 11 C s 72 19.932835 3 C s
43 -19.612305 2 C s 45 -16.270979 2 C py
315 15.957922 10 C s 188 -13.983617 7 C s
346 14.041050 11 C py 130 -13.115479 5 C s
Vector 129 Occ=0.000000D+00 E= 4.132359D-01
MO Center= -7.9D-01, 2.4D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.130541 4 C s 286 19.831251 9 C s
189 17.390140 7 C px 43 -16.465717 2 C s
315 16.507387 10 C s 374 16.439546 12 C px
72 15.368580 3 C s 344 -15.408334 11 C s
45 -14.296266 2 C py 210 -11.313514 8 Br s
Vector 130 Occ=0.000000D+00 E= 4.251895D-01
MO Center= -5.8D-01, -5.0D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 15.978051 12 C px 315 14.509978 10 C s
101 12.736468 4 C s 72 11.952418 3 C s
286 11.846888 9 C s 43 -11.104158 2 C s
131 9.923238 5 C px 160 -9.172237 6 C px
346 9.034551 11 C py 345 -7.563444 11 C px
Vector 131 Occ=0.000000D+00 E= 4.291759D-01
MO Center= -7.9D-01, 8.0D-01, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.475096 10 C s 101 -8.953792 4 C s
155 -8.249025 6 C s 375 7.738693 12 C py
130 -6.760270 5 C s 72 6.604984 3 C s
190 6.397535 7 C py 126 -5.920119 5 C s
374 5.917490 12 C px 344 5.468254 11 C s
Vector 132 Occ=0.000000D+00 E= 4.337909D-01
MO Center= -8.2D-01, -3.0D-01, -5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.928817 10 C s 101 10.425268 4 C s
288 -7.771192 9 C py 344 -6.924541 11 C s
210 6.493599 8 Br s 161 -6.370810 6 C py
287 -5.798257 9 C px 102 -5.719374 4 C px
316 -5.260470 10 C px 130 5.048131 5 C s
Vector 133 Occ=0.000000D+00 E= 4.466150D-01
MO Center= -1.4D-01, 7.2D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 19.691929 8 Br s 189 -16.350091 7 C px
374 -10.403728 12 C px 101 -9.115038 4 C s
188 -7.127820 7 C s 155 6.656736 6 C s
44 6.563880 2 C px 160 6.360552 6 C px
68 -5.237305 3 C s 286 -4.930018 9 C s
Vector 134 Occ=0.000000D+00 E= 4.640328D-01
MO Center= -1.0D+00, 8.1D-01, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.352224 2 C px 101 7.552635 4 C s
39 -7.432538 2 C s 73 -6.396721 3 C px
189 6.133830 7 C px 14 6.047312 1 O s
210 -5.606679 8 Br s 315 -5.599897 10 C s
287 -5.015379 9 C px 45 -4.808046 2 C py
Vector 135 Occ=0.000000D+00 E= 4.734028D-01
MO Center= -4.8D-01, 7.1D-01, -8.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.782769 7 C pz 162 -2.675442 6 C pz
101 2.552815 4 C s 374 2.481107 12 C px
74 -2.223336 3 C py 43 -2.049559 2 C s
189 1.925438 7 C px 286 1.931835 9 C s
315 1.681789 10 C s 155 -1.577242 6 C s
Vector 136 Occ=0.000000D+00 E= 4.762191D-01
MO Center= -1.5D+00, 1.6D-02, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.953472 10 C s 130 -8.959874 5 C s
155 -7.152319 6 C s 369 6.963889 12 C s
344 6.744346 11 C s 101 -6.360949 4 C s
73 6.110654 3 C px 287 6.116538 9 C px
72 5.368006 3 C s 190 5.287435 7 C py
Vector 137 Occ=0.000000D+00 E= 4.806618D-01
MO Center= 3.7D-01, 3.0D-01, -2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -16.267484 12 C px 160 15.394629 6 C px
101 -11.638082 4 C s 189 -10.582014 7 C px
44 8.464306 2 C px 43 8.170566 2 C s
287 7.804140 9 C px 223 7.692723 8 Br px
369 7.624011 12 C s 210 -5.988810 8 Br s
Vector 138 Occ=0.000000D+00 E= 4.859063D-01
MO Center= -2.8D-01, -1.1D+00, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.540690 7 C px 210 -15.178368 8 Br s
315 10.028554 10 C s 374 9.160327 12 C px
72 7.709482 3 C s 346 7.052779 11 C py
101 6.889705 4 C s 43 -6.607573 2 C s
131 6.167464 5 C px 160 -6.083999 6 C px
Vector 139 Occ=0.000000D+00 E= 4.879642D-01
MO Center= -1.1D+00, 2.9D-01, -6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.957881 10 C s 189 13.225771 7 C px
374 12.251958 12 C px 72 10.543766 3 C s
43 -8.778972 2 C s 340 -8.360710 11 C s
130 -7.893678 5 C s 160 -7.925164 6 C px
346 7.884908 11 C py 286 7.463782 9 C s
Vector 140 Occ=0.000000D+00 E= 4.963631D-01
MO Center= -6.8D-01, 4.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.773198 4 C s 72 9.335277 3 C s
286 9.381899 9 C s 344 -9.339337 11 C s
130 -9.081616 5 C s 43 -7.824179 2 C s
315 6.915604 10 C s 373 -6.130399 12 C s
188 -5.826562 7 C s 45 -5.550358 2 C py
Vector 141 Occ=0.000000D+00 E= 4.987871D-01
MO Center= -3.7D-01, 3.2D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.111386 4 C s 344 -14.487425 11 C s
286 14.344616 9 C s 43 -13.849124 2 C s
72 11.227386 3 C s 130 -10.903474 5 C s
317 9.923716 10 C py 45 -9.190583 2 C py
374 9.107084 12 C px 315 7.694556 10 C s
Vector 142 Occ=0.000000D+00 E= 5.032288D-01
MO Center= -1.3D+00, 1.8D+00, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.652081 10 C s 72 21.081740 3 C s
286 17.079755 9 C s 130 -16.930408 5 C s
43 -16.697336 2 C s 101 16.220192 4 C s
344 -12.906274 11 C s 346 12.213152 11 C py
188 -11.606930 7 C s 374 11.450057 12 C px
Vector 143 Occ=0.000000D+00 E= 5.239571D-01
MO Center= -1.2D+00, 2.3D+00, -9.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.375457 4 C s 286 3.223976 9 C s
43 -3.071183 2 C s 344 -2.951276 11 C s
72 2.629040 3 C s 45 -2.339508 2 C py
315 2.170860 10 C s 130 -1.876951 5 C s
346 1.734751 11 C py 73 -1.595024 3 C px
Vector 144 Occ=0.000000D+00 E= 5.309525D-01
MO Center= -6.4D-01, -1.8D+00, -6.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.561971 4 C s 376 -1.534082 12 C pz
162 1.373277 6 C pz 344 -1.281868 11 C s
46 1.164030 2 C pz 282 -1.149637 9 C s
184 1.024639 7 C s 286 1.013816 9 C s
45 -0.981409 2 C py 311 0.976664 10 C s
Vector 145 Occ=0.000000D+00 E= 5.375372D-01
MO Center= -1.0D+00, -8.6D-02, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 14.272299 10 C s 130 -9.788800 5 C s
282 8.994580 9 C s 311 -9.007284 10 C s
72 8.162021 3 C s 43 -7.798248 2 C s
374 7.631377 12 C px 346 7.085797 11 C py
188 -7.031275 7 C s 373 -6.449038 12 C s
Vector 146 Occ=0.000000D+00 E= 5.425708D-01
MO Center= -2.0D+00, 7.3D-01, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.808701 4 C s 315 -16.316036 10 C s
73 -10.143366 3 C px 130 9.924198 5 C s
344 -9.345796 11 C s 340 -9.018961 11 C s
286 7.793493 9 C s 287 -7.510636 9 C px
311 6.950430 10 C s 43 -6.582098 2 C s
Vector 147 Occ=0.000000D+00 E= 5.447155D-01
MO Center= -6.9D-01, 1.1D-02, -1.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 3.612722 10 C s 130 -2.809274 5 C s
311 -2.806971 10 C s 282 2.345644 9 C s
340 2.256709 11 C s 72 2.043156 3 C s
188 -1.976468 7 C s 373 -1.972817 12 C s
157 -1.608466 6 C py 126 1.576770 5 C s
Vector 148 Occ=0.000000D+00 E= 5.549134D-01
MO Center= -8.1D-01, 3.5D-01, -7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.755163 10 C s 156 6.683140 6 C px
370 6.684484 12 C px 39 6.356693 2 C s
130 -5.748665 5 C s 210 5.296889 8 Br s
41 -5.132415 2 C py 186 -5.069868 7 C py
72 4.784756 3 C s 282 -4.804784 9 C s
Vector 149 Occ=0.000000D+00 E= 5.624051D-01
MO Center= -4.5D-01, 8.1D-01, -7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.450169 4 C s 344 -16.269563 11 C s
286 13.784328 9 C s 43 -12.773089 2 C s
45 -10.326124 2 C py 97 -10.178426 4 C s
72 10.045574 3 C s 68 9.374550 3 C s
130 -8.819781 5 C s 316 -8.320476 10 C px
Vector 150 Occ=0.000000D+00 E= 5.669149D-01
MO Center= -7.4D-01, 1.7D+00, -4.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.363201 12 C pz 162 4.081335 6 C pz
191 -2.779518 7 C pz 46 2.428725 2 C pz
75 -2.087972 3 C pz 315 -1.790419 10 C s
101 1.687156 4 C s 104 1.638985 4 C pz
289 1.486028 9 C pz 344 -1.481444 11 C s
Vector 151 Occ=0.000000D+00 E= 5.854281D-01
MO Center= -7.4D-01, -5.2D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.466393 4 C s 344 -8.139728 11 C s
315 -5.463849 10 C s 286 5.415532 9 C s
45 -5.184248 2 C py 39 4.800601 2 C s
73 -4.370901 3 C px 316 -4.030936 10 C px
43 -3.729456 2 C s 159 -3.630505 6 C s
Vector 152 Occ=0.000000D+00 E= 5.881606D-01
MO Center= -6.0D-01, -3.9D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.189695 4 C s 344 -10.272342 11 C s
315 -10.206752 10 C s 189 -8.756947 7 C px
374 -7.218913 12 C px 160 6.417160 6 C px
45 -6.198506 2 C py 161 -5.725940 6 C py
316 -5.570017 10 C px 286 5.378924 9 C s
Vector 153 Occ=0.000000D+00 E= 5.952378D-01
MO Center= -6.8D-01, 4.6D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 2.533572 10 C s 376 2.102787 12 C pz
72 2.010254 3 C s 374 1.897235 12 C px
130 -1.712684 5 C s 43 -1.690936 2 C s
162 -1.671981 6 C pz 286 1.541024 9 C s
101 1.389692 4 C s 46 -1.289324 2 C pz
Vector 154 Occ=0.000000D+00 E= 5.994323D-01
MO Center= -6.6D-01, 4.4D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.243965 3 C s 130 -9.207909 5 C s
315 9.009115 10 C s 210 6.943138 8 Br s
68 6.366474 3 C s 282 6.061659 9 C s
190 6.010078 7 C py 286 6.025252 9 C s
374 5.984517 12 C px 375 5.881909 12 C py
Vector 155 Occ=0.000000D+00 E= 6.105861D-01
MO Center= 1.8D-01, -1.7D-01, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.648124 2 C s 184 8.485250 7 C s
101 7.746325 4 C s 189 7.484529 7 C px
317 7.188535 10 C py 210 -7.022622 8 Br s
223 6.191310 8 Br px 287 -5.800468 9 C px
344 -5.324204 11 C s 43 -4.794480 2 C s
Vector 156 Occ=0.000000D+00 E= 6.161394D-01
MO Center= -4.2D-01, -4.0D-02, -2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.297062 6 C pz 376 -2.731064 12 C pz
133 -2.089975 5 C pz 191 -2.093741 7 C pz
249 -1.234889 8 Br dxz 314 -1.221018 10 C pz
42 1.056797 2 C pz 68 -0.886930 3 C s
71 -0.891161 3 C pz 267 0.884715 8 Br fxyz
Vector 157 Occ=0.000000D+00 E= 6.254333D-01
MO Center= 4.5D-01, -2.6D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.534266 5 C s 39 4.246745 2 C s
68 -3.268614 3 C s 315 2.895019 10 C s
72 2.854002 3 C s 340 -2.658092 11 C s
130 -2.635528 5 C s 311 2.620293 10 C s
184 -2.577071 7 C s 249 2.262945 8 Br dxz
Vector 158 Occ=0.000000D+00 E= 6.264643D-01
MO Center= -4.6D-01, 3.4D-01, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.322891 5 C s 39 10.428266 2 C s
68 -9.599293 3 C s 340 -9.427398 11 C s
311 7.907122 10 C s 184 -5.598502 7 C s
315 4.738379 10 C s 287 4.599306 9 C px
375 -4.144836 12 C py 344 3.776606 11 C s
Vector 159 Occ=0.000000D+00 E= 6.290133D-01
MO Center= 1.4D+00, -1.6D-01, 3.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.209388 4 C s 68 3.942499 3 C s
344 -3.611562 11 C s 184 3.592366 7 C s
126 -3.267824 5 C s 340 3.178141 11 C s
45 -3.102326 2 C py 286 2.777370 9 C s
311 -2.757809 10 C s 287 -2.737004 9 C px
Vector 160 Occ=0.000000D+00 E= 6.411143D-01
MO Center= -1.1D+00, 7.1D-01, -1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.450352 6 C pz 376 -3.510890 12 C pz
68 3.280077 3 C s 184 2.579288 7 C s
73 -2.540066 3 C px 347 2.524039 11 C pz
45 -2.397748 2 C py 191 -2.392051 7 C pz
375 2.109638 12 C py 101 1.963504 4 C s
Vector 161 Occ=0.000000D+00 E= 6.428650D-01
MO Center= -9.6D-01, 1.3D+00, 1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.745572 3 C s 184 10.114394 7 C s
73 -9.645268 3 C px 189 9.288585 7 C px
101 8.526868 4 C s 45 -8.366674 2 C py
287 -6.325098 9 C px 344 -6.303989 11 C s
74 6.005551 3 C py 161 5.687004 6 C py
Vector 162 Occ=0.000000D+00 E= 6.462725D-01
MO Center= -8.0D-01, 8.4D-02, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.385814 2 C s 282 4.158079 9 C s
101 -3.065228 4 C s 344 2.960408 11 C s
287 2.837310 9 C px 45 2.730764 2 C py
286 -2.375117 9 C s 317 -2.283246 10 C py
311 -2.269570 10 C s 340 2.265947 11 C s
Vector 163 Occ=0.000000D+00 E= 6.479885D-01
MO Center= -1.2D+00, -2.2D-01, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.525367 2 C s 282 6.779040 9 C s
317 -4.701720 10 C py 345 4.320839 11 C px
184 4.011824 7 C s 131 -3.970347 5 C px
316 -3.959090 10 C px 74 3.721489 3 C py
340 3.688734 11 C s 441 -3.670735 18 H s
Vector 164 Occ=0.000000D+00 E= 6.550187D-01
MO Center= -6.3D-01, -9.0D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.054152 4 C s 315 -10.748440 10 C s
130 9.486256 5 C s 287 -9.429586 9 C px
317 -9.341985 10 C py 288 8.804011 9 C py
190 -8.542982 7 C py 102 -7.809436 4 C px
344 -7.673873 11 C s 97 -6.597272 4 C s
Vector 165 Occ=0.000000D+00 E= 6.644936D-01
MO Center= -5.6D-01, 1.1D+00, -4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 11.149300 3 C py 374 -10.977976 12 C px
39 -9.328492 2 C s 315 -8.158265 10 C s
103 -8.000496 4 C py 345 7.799234 11 C px
160 7.112862 6 C px 189 -6.691604 7 C px
131 -6.657546 5 C px 101 -5.903774 4 C s
Vector 166 Occ=0.000000D+00 E= 6.658630D-01
MO Center= -1.7D-01, 4.7D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.822558 4 C s 344 -14.716305 11 C s
286 13.984319 9 C s 374 12.979198 12 C px
97 -12.172886 4 C s 189 12.031067 7 C px
45 -11.829450 2 C py 43 -11.471226 2 C s
282 -10.155729 9 C s 126 8.938913 5 C s
Vector 167 Occ=0.000000D+00 E= 6.688210D-01
MO Center= -8.1D-02, 4.6D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 15.537892 12 C px 101 14.141751 4 C s
189 11.603373 7 C px 286 10.341639 9 C s
160 -10.039451 6 C px 131 9.705251 5 C px
43 -9.554685 2 C s 184 9.468542 7 C s
126 8.136718 5 C s 344 -7.669531 11 C s
Vector 168 Occ=0.000000D+00 E= 6.706318D-01
MO Center= -5.3D-01, -6.0D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 4.553298 12 C px 315 4.219334 10 C s
184 4.192376 7 C s 189 3.649681 7 C px
126 3.193106 5 C s 72 2.978070 3 C s
160 -2.729676 6 C px 130 -2.673740 5 C s
131 2.501399 5 C px 44 -2.396265 2 C px
Vector 169 Occ=0.000000D+00 E= 6.793888D-01
MO Center= -5.0D-01, 7.6D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 15.014150 10 C s 97 14.454835 4 C s
340 13.673114 11 C s 72 8.475719 3 C s
345 -8.463454 11 C px 282 -7.935563 9 C s
375 7.784900 12 C py 288 7.653042 9 C py
130 -6.902955 5 C s 68 -6.048243 3 C s
Vector 170 Occ=0.000000D+00 E= 6.886028D-01
MO Center= -8.0D-01, -6.1D-02, -6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.143780 10 C s 101 -18.690434 4 C s
130 -17.245459 5 C s 311 -16.085046 10 C s
72 13.733646 3 C s 73 11.277406 3 C px
190 10.553827 7 C py 344 8.611985 11 C s
375 8.421334 12 C py 373 -7.618055 12 C s
Vector 171 Occ=0.000000D+00 E= 6.926428D-01
MO Center= -3.4D-01, 1.2D-01, -7.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 3.970030 12 C py 184 -3.526387 7 C s
126 3.201363 5 C s 317 3.130224 10 C py
311 -2.630350 10 C s 74 2.568697 3 C py
287 -2.177609 9 C px 130 -2.110311 5 C s
190 2.071944 7 C py 282 2.061863 9 C s
Vector 172 Occ=0.000000D+00 E= 6.942305D-01
MO Center= -2.0D-01, -2.4D-01, 2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.021187 5 C s 317 8.419823 10 C py
375 7.170005 12 C py 184 -6.412328 7 C s
287 -6.354688 9 C px 345 -5.747171 11 C px
161 -5.036057 6 C py 282 4.910160 9 C s
155 -4.770055 6 C s 45 -4.733889 2 C py
Vector 173 Occ=0.000000D+00 E= 7.001686D-01
MO Center= -2.2D-01, -1.0D-01, -2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.489075 10 C s 315 -7.572708 10 C s
68 7.249130 3 C s 369 -7.104824 12 C s
161 -7.049055 6 C py 282 6.623945 9 C s
340 -6.524186 11 C s 155 -6.002124 6 C s
188 5.543135 7 C s 101 5.115660 4 C s
Vector 174 Occ=0.000000D+00 E= 7.124357D-01
MO Center= 3.2D-01, 2.6D-02, -3.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.839782 10 C s 155 -10.642686 6 C s
130 -8.906849 5 C s 72 8.430299 3 C s
311 -7.397076 10 C s 188 -7.047933 7 C s
190 6.080257 7 C py 373 -5.909593 12 C s
317 5.785787 10 C py 282 5.336451 9 C s
Vector 175 Occ=0.000000D+00 E= 7.265726D-01
MO Center= -3.7D-01, 6.3D-01, -4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.800087 5 C s 315 -1.782870 10 C s
72 -1.566842 3 C s 190 -1.331607 7 C py
68 1.297039 3 C s 317 -1.204185 10 C py
155 1.181982 6 C s 286 -1.098021 9 C s
288 1.020116 9 C py 373 1.012179 12 C s
Vector 176 Occ=0.000000D+00 E= 7.317789D-01
MO Center= 2.6D-01, -2.4D-01, 4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.677402 4 C s 189 12.016281 7 C px
286 10.214107 9 C s 344 -9.359272 11 C s
43 -9.189075 2 C s 210 -8.741596 8 Br s
374 7.626724 12 C px 72 7.175533 3 C s
74 -7.054054 3 C py 282 7.053787 9 C s
Vector 177 Occ=0.000000D+00 E= 7.342533D-01
MO Center= -8.1D-01, 9.8D-02, -5.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.525258 4 C s 189 4.297306 7 C px
210 -3.061973 8 Br s 286 2.655257 9 C s
43 -2.513529 2 C s 184 -2.391411 7 C s
344 -2.396313 11 C s 374 2.374014 12 C px
126 2.288699 5 C s 282 2.114216 9 C s
Vector 178 Occ=0.000000D+00 E= 7.395677D-01
MO Center= -5.0D-01, 2.8D-01, -7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.838353 7 C px 315 5.409136 10 C s
184 -4.843598 7 C s 317 4.502847 10 C py
157 -4.268907 6 C py 68 4.214849 3 C s
98 4.137449 4 C px 128 -4.121082 5 C py
210 -4.057895 8 Br s 340 -3.863552 11 C s
Vector 179 Occ=0.000000D+00 E= 7.442819D-01
MO Center= -9.9D-01, 1.7D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 6.588894 10 C s 189 5.419105 7 C px
340 -5.154953 11 C s 130 -4.010254 5 C s
317 4.016272 10 C py 374 3.389116 12 C px
68 3.158924 3 C s 98 3.130855 4 C px
72 3.081610 3 C s 128 -3.033957 5 C py
Vector 180 Occ=0.000000D+00 E= 7.608899D-01
MO Center= 1.2D-02, -4.6D-01, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 16.213019 7 C px 374 10.007472 12 C px
160 -8.645884 6 C px 311 -8.664410 10 C s
210 -8.076444 8 Br s 342 -7.192130 11 C py
282 6.397875 9 C s 44 -6.161352 2 C px
68 6.007080 3 C s 184 -5.636312 7 C s
Vector 181 Occ=0.000000D+00 E= 7.689504D-01
MO Center= -4.4D-01, 8.5D-02, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.950675 11 C s 101 -7.924936 4 C s
39 -7.514727 2 C s 369 7.465445 12 C s
41 6.332569 2 C py 371 5.901735 12 C py
189 -5.862718 7 C px 43 5.580116 2 C s
157 -5.479940 6 C py 185 5.136329 7 C px
Vector 182 Occ=0.000000D+00 E= 7.754610D-01
MO Center= 4.7D-01, -3.1D-01, -2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.176564 2 C s 162 3.010982 6 C pz
369 -2.722171 12 C s 191 -2.386045 7 C pz
68 -2.264426 3 C s 376 -2.149096 12 C pz
155 2.040257 6 C s 101 1.973697 4 C s
189 1.660330 7 C px 97 1.551250 4 C s
Vector 183 Occ=0.000000D+00 E= 7.808940D-01
MO Center= -4.3D-01, 1.2D+00, -1.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.116625 2 C s 68 -11.193591 3 C s
126 -11.193772 5 C s 97 10.161875 4 C s
369 -8.415309 12 C s 189 8.161511 7 C px
155 6.131887 6 C s 101 5.976059 4 C s
103 -5.642198 4 C py 131 4.995841 5 C px
Vector 184 Occ=0.000000D+00 E= 7.904882D-01
MO Center= -5.5D-01, -8.8D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.396637 7 C s 155 12.408901 6 C s
282 11.676518 9 C s 311 -11.233202 10 C s
340 10.791888 11 C s 315 -10.349408 10 C s
369 -8.842919 12 C s 374 -8.493836 12 C px
317 -7.147092 10 C py 371 7.090166 12 C py
Vector 185 Occ=0.000000D+00 E= 7.986339D-01
MO Center= -2.8D-01, -3.2D-01, -2.0D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.418651 5 C s 101 8.787550 4 C s
369 -6.654306 12 C s 184 -6.590418 7 C s
344 -6.516895 11 C s 39 5.845460 2 C s
97 -5.734570 4 C s 157 -4.937230 6 C py
315 -4.799629 10 C s 156 -4.606739 6 C px
Vector 186 Occ=0.000000D+00 E= 8.123899D-01
MO Center= -2.8D-01, 6.5D-01, 5.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.065166 10 C s 72 9.212162 3 C s
101 8.932988 4 C s 286 8.731820 9 C s
130 -8.676678 5 C s 43 -8.056258 2 C s
344 -6.521915 11 C s 45 -5.766787 2 C py
189 5.375182 7 C px 373 -5.400774 12 C s
Vector 187 Occ=0.000000D+00 E= 8.141789D-01
MO Center= 3.1D-01, 5.5D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.532040 4 C s 286 3.638855 9 C s
43 -3.406974 2 C s 315 3.287947 10 C s
72 3.154611 3 C s 344 -3.101811 11 C s
155 -2.790820 6 C s 45 -2.591953 2 C py
130 -2.587460 5 C s 184 2.346085 7 C s
Vector 188 Occ=0.000000D+00 E= 8.275167D-01
MO Center= -5.6D-02, 3.6D-01, -5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.819294 10 C s 101 1.797447 4 C s
286 1.684229 9 C s 72 1.632992 3 C s
130 -1.492468 5 C s 43 -1.483773 2 C s
344 -1.383969 11 C s 45 -1.172629 2 C py
265 -1.113504 8 Br fxxz 373 -1.068598 12 C s
Vector 189 Occ=0.000000D+00 E= 8.497339D-01
MO Center= -7.5D-01, -4.6D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.606516 7 C s 155 -8.387054 6 C s
315 6.865368 10 C s 342 6.265387 11 C py
126 6.077827 5 C s 311 5.530078 10 C s
72 5.329125 3 C s 130 -5.328247 5 C s
284 -5.133793 9 C py 68 -4.899748 3 C s
Vector 190 Occ=0.000000D+00 E= 8.650960D-01
MO Center= -6.5D-01, 1.3D+00, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.946747 12 C s 41 8.395547 2 C py
374 -8.355049 12 C px 155 -8.095221 6 C s
184 8.104772 7 C s 315 -6.753426 10 C s
99 -6.518586 4 C py 128 -6.082654 5 C py
126 -5.831287 5 C s 70 5.669057 3 C py
Vector 191 Occ=0.000000D+00 E= 8.842393D-01
MO Center= 5.0D-01, 4.8D-02, 2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.774279 8 Br fxyz 219 1.549482 8 Br pz
369 -1.221208 12 C s 265 -1.132421 8 Br fxxz
126 0.895784 5 C s 270 -0.856086 8 Br fyyz
216 0.803789 8 Br pz 374 0.802641 12 C px
71 0.731106 3 C pz 189 0.720571 7 C px
Vector 192 Occ=0.000000D+00 E= 8.860215D-01
MO Center= 3.1D-01, -5.6D-01, -5.2D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -2.629526 8 Br pz 101 2.426989 4 C s
265 2.064143 8 Br fxxz 344 -1.619931 11 C s
270 1.550760 8 Br fyyz 267 1.492191 8 Br fxyz
43 -1.403473 2 C s 216 -1.365678 8 Br pz
286 1.303614 9 C s 68 -1.156209 3 C s
Vector 193 Occ=0.000000D+00 E= 8.987791D-01
MO Center= -1.4D+00, 6.8D-01, -4.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.400301 4 C s 68 -9.039947 3 C s
344 -8.617174 11 C s 43 -7.722273 2 C s
41 7.634717 2 C py 40 7.116596 2 C px
14 6.737839 1 O s 286 6.734013 9 C s
370 -6.477785 12 C px 73 -5.594942 3 C px
Vector 194 Occ=0.000000D+00 E= 9.227268D-01
MO Center= 6.8D-01, -3.4D-01, 2.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.170380 10 C s 340 -8.884297 11 C s
210 7.935605 8 Br s 101 -7.270756 4 C s
39 6.406932 2 C s 185 6.211614 7 C px
374 -6.180549 12 C px 189 -6.110895 7 C px
155 5.776014 6 C s 247 -5.395577 8 Br dxx
Vector 195 Occ=0.000000D+00 E= 9.326872D-01
MO Center= -8.6D-01, 1.1D+00, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.386258 6 C s 68 6.979375 3 C s
97 -6.012227 4 C s 369 5.567373 12 C s
39 -5.275065 2 C s 189 -5.066550 7 C px
128 4.805981 5 C py 374 -4.624807 12 C px
70 -4.530827 3 C py 340 -3.705706 11 C s
Vector 196 Occ=0.000000D+00 E= 9.438707D-01
MO Center= -2.1D-01, -9.4D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 12.028640 9 C s 184 -10.857827 7 C s
340 8.648194 11 C s 315 -7.241879 10 C s
101 6.783047 4 C s 189 6.716708 7 C px
311 -6.524790 10 C s 371 5.973201 12 C py
210 -5.671165 8 Br s 287 -5.531829 9 C px
Vector 197 Occ=0.000000D+00 E= 9.525552D-01
MO Center= -8.2D-01, 7.8D-02, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.824908 6 C py 374 -1.755910 12 C px
189 -1.586805 7 C px 311 1.557012 10 C s
340 -1.545076 11 C s 371 -1.446748 12 C py
184 1.387777 7 C s 126 -1.362090 5 C s
282 -1.340116 9 C s 128 1.280769 5 C py
Vector 198 Occ=0.000000D+00 E= 9.657337D-01
MO Center= 2.8D-01, 6.2D-01, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.991572 5 C py 155 6.741536 6 C s
14 -5.319944 1 O s 98 -4.929626 4 C px
370 4.844361 12 C px 156 4.815797 6 C px
157 4.475077 6 C py 101 4.359747 4 C s
39 4.225521 2 C s 218 -3.908669 8 Br py
Vector 199 Occ=0.000000D+00 E= 9.838425D-01
MO Center= 1.0D+00, -5.4D-01, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.249501 8 Br pz 184 -5.271037 7 C s
101 -5.111186 4 C s 282 5.091135 9 C s
210 4.750809 8 Br s 157 -4.363229 6 C py
185 4.366446 7 C px 128 -4.034442 5 C py
272 -3.991731 8 Br fzzz 216 3.824965 8 Br pz
Vector 200 Occ=0.000000D+00 E= 9.847547D-01
MO Center= 6.5D-01, -3.1D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.669398 4 C s 210 -7.186388 8 Br s
184 6.365690 7 C s 219 6.009145 8 Br pz
282 -5.668533 9 C s 369 -5.623520 12 C s
185 -5.247269 7 C px 43 -5.185179 2 C s
189 5.150966 7 C px 14 4.971371 1 O s
Vector 201 Occ=0.000000D+00 E= 9.858599D-01
MO Center= 6.4D-03, 6.3D-02, -1.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.132261 8 Br pz 225 1.983781 8 Br pz
270 -1.982964 8 Br fyyz 272 -1.975562 8 Br fzzz
340 1.848149 11 C s 216 1.653319 8 Br pz
184 -1.613201 7 C s 371 1.612537 12 C py
40 -1.456750 2 C px 39 -1.359634 2 C s
Vector 202 Occ=0.000000D+00 E= 1.006813D+00
MO Center= -9.9D-01, 1.2D-01, -2.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.785174 11 C s 369 -8.848341 12 C s
370 8.721567 12 C px 371 7.643354 12 C py
155 -7.368722 6 C s 184 5.834362 7 C s
41 -5.546061 2 C py 315 -5.363093 10 C s
342 4.858790 11 C py 97 4.544746 4 C s
Vector 203 Occ=0.000000D+00 E= 1.012363D+00
MO Center= -1.8D-01, -5.2D-02, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.863552 2 C s 68 -15.222578 3 C s
97 13.153913 4 C s 155 -12.907406 6 C s
311 12.700351 10 C s 184 12.139943 7 C s
340 -10.427832 11 C s 371 -10.408759 12 C py
186 8.984715 7 C py 40 8.853743 2 C px
Vector 204 Occ=0.000000D+00 E= 1.020329D+00
MO Center= -1.0D+00, 1.8D-03, -6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.965811 12 C s 282 9.670260 9 C s
39 -9.375048 2 C s 68 9.124219 3 C s
311 -7.829325 10 C s 126 7.567198 5 C s
97 -7.085936 4 C s 315 6.385956 10 C s
72 6.316775 3 C s 185 6.210095 7 C px
Vector 205 Occ=0.000000D+00 E= 1.031211D+00
MO Center= -9.0D-01, -4.3D-01, -4.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.929732 6 C s 162 1.708718 6 C pz
314 -1.563714 10 C pz 343 1.540271 11 C pz
184 -1.466766 7 C s 376 -1.460236 12 C pz
329 -0.973524 10 C dyz 71 -0.965809 3 C pz
42 0.944229 2 C pz 186 -0.940398 7 C py
Vector 206 Occ=0.000000D+00 E= 1.046357D+00
MO Center= -4.3D-01, 2.0D+00, -5.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.027477 4 C pz 129 -1.664757 5 C pz
71 -1.576110 3 C pz 369 -1.504586 12 C s
144 -0.872659 5 C dyz 408 0.835157 14 H pz
104 -0.815896 4 C pz 68 0.795012 3 C s
311 -0.791773 10 C s 126 0.761361 5 C s
Vector 207 Occ=0.000000D+00 E= 1.073071D+00
MO Center= -1.4D+00, 5.8D-01, -1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 16.809753 12 C s 210 -13.766881 8 Br s
189 11.571170 7 C px 282 -10.269162 9 C s
311 10.305589 10 C s 155 -9.161295 6 C s
340 -9.021431 11 C s 184 8.782293 7 C s
44 -7.731612 2 C px 374 7.543993 12 C px
Vector 208 Occ=0.000000D+00 E= 1.074470D+00
MO Center= -8.2D-01, -1.7D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 4.398758 12 C s 311 2.787772 10 C s
187 -2.641281 7 C pz 340 -2.641544 11 C s
158 2.528704 6 C pz 282 -2.529200 9 C s
210 -2.359720 8 Br s 184 2.233256 7 C s
155 -2.113615 6 C s 189 2.117243 7 C px
Vector 209 Occ=0.000000D+00 E= 1.079652D+00
MO Center= -8.9D-01, 4.2D-01, -3.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 2.050420 10 C s 184 1.942338 7 C s
68 -1.815303 3 C s 210 -1.547819 8 Br s
189 1.511716 7 C px 374 1.510620 12 C px
44 -1.444234 2 C px 72 1.401066 3 C s
14 -1.307761 1 O s 126 -1.309335 5 C s
Vector 210 Occ=0.000000D+00 E= 1.089414D+00
MO Center= 4.0D-01, -1.3D-01, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 18.499440 8 Br s 370 -11.191667 12 C px
156 -9.433412 6 C px 189 -8.724269 7 C px
188 -8.663541 7 C s 223 -8.593337 8 Br px
155 7.888588 6 C s 369 -7.831925 12 C s
344 -7.576457 11 C s 72 7.333057 3 C s
Vector 211 Occ=0.000000D+00 E= 1.109775D+00
MO Center= -4.9D-01, -2.8D-02, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.168708 6 C s 68 -9.990934 3 C s
126 -9.948362 5 C s 97 9.574932 4 C s
101 -8.685260 4 C s 315 -8.255520 10 C s
72 -8.074437 3 C s 286 -7.854796 9 C s
184 -7.476515 7 C s 43 6.671375 2 C s
Vector 212 Occ=0.000000D+00 E= 1.113762D+00
MO Center= -3.2D-01, 2.7D-02, -3.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.155320 6 C s 126 -11.910810 5 C s
101 -11.301397 4 C s 72 -10.542050 3 C s
315 -10.486632 10 C s 97 10.255428 4 C s
286 -9.744991 9 C s 68 -9.633718 3 C s
369 8.916019 12 C s 43 8.599888 2 C s
Vector 213 Occ=0.000000D+00 E= 1.119229D+00
MO Center= -8.4D-01, 8.4D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.997453 2 C s 369 -14.006183 12 C s
184 -11.312158 7 C s 370 8.355163 12 C px
41 -6.616381 2 C py 371 -6.409282 12 C py
157 -5.371405 6 C py 10 -5.119702 1 O s
68 -4.470027 3 C s 317 -4.351490 10 C py
Vector 214 Occ=0.000000D+00 E= 1.129054D+00
MO Center= -7.8D-01, 3.6D-01, 3.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.003552 4 C s 68 -18.735503 3 C s
126 -18.188924 5 C s 155 14.767708 6 C s
127 9.845591 5 C px 41 8.592667 2 C py
99 -8.080177 4 C py 184 8.015920 7 C s
370 -7.586119 12 C px 39 6.805043 2 C s
Vector 215 Occ=0.000000D+00 E= 1.132684D+00
MO Center= -4.2D-01, 7.6D-01, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.242310 4 C s 315 13.009565 10 C s
286 12.614409 9 C s 72 12.017882 3 C s
43 -11.664772 2 C s 344 -9.729098 11 C s
130 -9.060143 5 C s 45 -8.895028 2 C py
156 8.110051 6 C px 68 -7.453575 3 C s
Vector 216 Occ=0.000000D+00 E= 1.139757D+00
MO Center= -2.2D+00, 7.6D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.071081 6 C s 340 -8.067355 11 C s
282 -6.522197 9 C s 126 -6.461399 5 C s
311 5.740479 10 C s 68 -5.517488 3 C s
97 4.750066 4 C s 184 4.627442 7 C s
370 -4.640565 12 C px 101 4.503051 4 C s
Vector 217 Occ=0.000000D+00 E= 1.144386D+00
MO Center= -5.9D-01, -1.8D-01, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.938012 6 C s 340 -15.034169 11 C s
370 -8.851898 12 C px 282 -8.161031 9 C s
210 -8.102037 8 Br s 311 7.694000 10 C s
97 7.573195 4 C s 371 -6.996975 12 C py
39 6.908804 2 C s 223 5.818306 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.151610D+00
MO Center= -1.5D+00, -3.2D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 15.287080 9 C s 315 -11.363259 10 C s
184 -9.992414 7 C s 39 -9.615370 2 C s
126 8.432050 5 C s 68 8.040930 3 C s
72 -7.109321 3 C s 130 6.767636 5 C s
155 -6.768278 6 C s 157 -5.892996 6 C py
Vector 219 Occ=0.000000D+00 E= 1.158521D+00
MO Center= -3.0D-01, -3.8D-01, -4.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 3.827941 10 C s 369 -3.393344 12 C s
72 3.036678 3 C s 155 3.024377 6 C s
265 -2.947183 8 Br fxxz 39 2.872567 2 C s
101 2.810619 4 C s 130 -2.747225 5 C s
43 -2.672060 2 C s 286 2.536325 9 C s
Vector 220 Occ=0.000000D+00 E= 1.163582D+00
MO Center= -3.5D-01, 4.5D-01, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.875587 2 C s 101 11.974238 4 C s
97 10.628249 4 C s 370 10.388552 12 C px
43 -9.594554 2 C s 371 -9.448453 12 C py
126 -8.450125 5 C s 156 8.339642 6 C px
286 8.222567 9 C s 41 -7.896532 2 C py
Vector 221 Occ=0.000000D+00 E= 1.169238D+00
MO Center= -4.8D-01, 1.4D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.648008 5 C s 155 -12.365332 6 C s
340 -12.224252 11 C s 369 12.235506 12 C s
157 -6.568391 6 C py 315 -5.721947 10 C s
127 -5.652238 5 C px 184 5.525854 7 C s
371 -5.482628 12 C py 341 -5.107717 11 C px
Vector 222 Occ=0.000000D+00 E= 1.181704D+00
MO Center= -1.2D+00, -9.8D-02, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 26.493935 10 C s 126 21.102778 5 C s
369 18.906012 12 C s 39 -18.726784 2 C s
340 -18.351309 11 C s 97 -17.558011 4 C s
282 -16.088287 9 C s 155 -11.510689 6 C s
68 10.954493 3 C s 313 10.667240 10 C py
Vector 223 Occ=0.000000D+00 E= 1.201273D+00
MO Center= -5.2D-01, -2.0D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 19.804190 9 C s 311 -18.500003 10 C s
369 -15.565975 12 C s 340 15.378762 11 C s
186 10.960503 7 C py 39 8.361504 2 C s
156 -8.399153 6 C px 155 7.631746 6 C s
341 7.414449 11 C px 374 -7.122427 12 C px
Vector 224 Occ=0.000000D+00 E= 1.209647D+00
MO Center= -7.5D-01, 5.9D-01, -7.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.132034 12 C s 340 -6.424028 11 C s
155 -5.393596 6 C s 311 5.236942 10 C s
126 -4.646684 5 C s 156 4.643278 6 C px
282 -4.092206 9 C s 371 -3.699167 12 C py
341 -3.442317 11 C px 128 3.422698 5 C py
Vector 225 Occ=0.000000D+00 E= 1.211417D+00
MO Center= -6.7D-01, 4.5D-01, 2.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.183759 12 C s 155 16.425937 6 C s
156 -11.341973 6 C px 370 -10.962501 12 C px
39 -10.500618 2 C s 126 9.867505 5 C s
282 7.383788 9 C s 371 7.209247 12 C py
157 -6.552978 6 C py 189 6.411331 7 C px
Vector 226 Occ=0.000000D+00 E= 1.221310D+00
MO Center= -1.3D+00, 1.2D+00, -7.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.973329 6 C s 68 -15.473291 3 C s
370 -11.919449 12 C px 39 -10.695711 2 C s
41 10.324657 2 C py 97 8.261025 4 C s
315 8.117766 10 C s 184 -7.884770 7 C s
72 7.713438 3 C s 130 -7.305607 5 C s
Vector 227 Occ=0.000000D+00 E= 1.230310D+00
MO Center= -7.1D-02, 4.3D-01, -7.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.565857 12 C s 282 -15.563692 9 C s
184 -14.342545 7 C s 186 -13.006305 7 C py
157 -12.183576 6 C py 156 12.010139 6 C px
189 -11.409761 7 C px 39 -10.414855 2 C s
374 -7.851969 12 C px 371 7.511624 12 C py
Vector 228 Occ=0.000000D+00 E= 1.245038D+00
MO Center= -4.2D-01, -1.5D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.498821 6 C s 97 -12.016579 4 C s
282 -9.178652 9 C s 370 -9.163672 12 C px
126 8.642686 5 C s 315 7.184632 10 C s
186 -7.122974 7 C py 101 6.389098 4 C s
43 -6.047610 2 C s 346 5.320381 11 C py
Vector 229 Occ=0.000000D+00 E= 1.251486D+00
MO Center= -7.4D-01, 3.5D-01, -6.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 25.497558 12 C s 97 -21.985169 4 C s
184 -20.112526 7 C s 157 -18.512335 6 C py
68 17.935371 3 C s 371 17.697834 12 C py
39 -17.263361 2 C s 311 -15.474428 10 C s
186 -13.536006 7 C py 156 13.270830 6 C px
Vector 230 Occ=0.000000D+00 E= 1.264964D+00
MO Center= -1.0D+00, 1.1D+00, -4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 3.792754 12 C s 97 -2.664210 4 C s
282 -2.546623 9 C s 311 2.186353 10 C s
340 -1.845524 11 C s 156 1.810964 6 C px
126 1.758015 5 C s 40 -1.494517 2 C px
84 -1.486451 3 C dxz 142 -1.469932 5 C dxz
Vector 231 Occ=0.000000D+00 E= 1.270268D+00
MO Center= -1.0D+00, -2.8D-01, -5.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 26.290428 9 C s 311 -17.117489 10 C s
68 16.327854 3 C s 39 -14.572956 2 C s
157 -12.954873 6 C py 371 12.539832 12 C py
185 12.101155 7 C px 126 11.919020 5 C s
340 11.154100 11 C s 189 10.902276 7 C px
Vector 232 Occ=0.000000D+00 E= 1.279835D+00
MO Center= -9.9D-01, 1.1D+00, -5.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 30.839486 12 C s 155 -26.965839 6 C s
156 18.738241 6 C px 97 -18.188947 4 C s
311 16.326331 10 C s 370 16.341973 12 C px
126 13.224247 5 C s 68 12.858197 3 C s
40 -12.558284 2 C px 282 -9.104001 9 C s
Vector 233 Occ=0.000000D+00 E= 1.287551D+00
MO Center= -1.0D+00, -1.6D-01, 8.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 36.995188 7 C s 340 -36.235317 11 C s
157 25.435444 6 C py 371 -22.107227 12 C py
311 19.188463 10 C s 155 -18.501625 6 C s
282 -18.337861 9 C s 126 -17.933911 5 C s
185 -16.880214 7 C px 369 16.011588 12 C s
Vector 234 Occ=0.000000D+00 E= 1.298023D+00
MO Center= -9.0D-01, -7.7D-02, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.852644 11 C s 184 -11.578943 7 C s
157 -8.895510 6 C py 371 8.853520 12 C py
311 -8.704540 10 C s 39 -8.136956 2 C s
282 8.140789 9 C s 155 7.109447 6 C s
185 6.386151 7 C px 126 6.303224 5 C s
Vector 235 Occ=0.000000D+00 E= 1.305708D+00
MO Center= -6.9D-01, 6.6D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.777213 6 C s 369 -17.123301 12 C s
184 -15.675675 7 C s 39 14.515888 2 C s
185 10.333662 7 C px 101 9.989677 4 C s
157 -10.006063 6 C py 282 7.122490 9 C s
98 6.748388 4 C px 189 6.328430 7 C px
Vector 236 Occ=0.000000D+00 E= 1.311198D+00
MO Center= 2.5D-02, -6.5D-01, 3.9D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.610760 7 C s 126 14.485061 5 C s
369 12.316397 12 C s 157 -11.221524 6 C py
97 -10.588902 4 C s 185 10.301883 7 C px
282 10.067962 9 C s 311 -9.972751 10 C s
342 -8.569895 11 C py 284 7.056308 9 C py
Vector 237 Occ=0.000000D+00 E= 1.316330D+00
MO Center= -6.1D-01, 3.0D-01, -6.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 3.450663 12 C s 340 -1.667232 11 C s
342 -1.670427 11 C py 86 -1.633460 3 C dyz
329 1.614082 10 C dyz 265 -1.465661 8 Br fxxz
376 1.363258 12 C pz 97 -1.319145 4 C s
171 -1.293851 6 C dxz 126 1.256657 5 C s
Vector 238 Occ=0.000000D+00 E= 1.320656D+00
MO Center= -9.5D-01, 8.3D-01, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.296072 2 C s 68 -10.707522 3 C s
155 -8.826110 6 C s 315 8.004142 10 C s
369 -7.459433 12 C s 40 6.130392 2 C px
184 -5.831063 7 C s 374 5.450419 12 C px
97 5.186575 4 C s 126 5.109215 5 C s
Vector 239 Occ=0.000000D+00 E= 1.341231D+00
MO Center= -5.8D-01, -3.0D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.536280 7 C s 126 -15.845565 5 C s
311 14.553701 10 C s 157 12.751987 6 C py
282 -11.801402 9 C s 101 11.641474 4 C s
283 8.205732 9 C px 41 7.619987 2 C py
127 7.041204 5 C px 99 -6.808270 4 C py
Vector 240 Occ=0.000000D+00 E= 1.353322D+00
MO Center= -3.1D-01, 1.8D-01, -2.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -8.843341 5 C py 97 8.083136 4 C s
68 -7.248953 3 C s 156 -7.229873 6 C px
39 7.191119 2 C s 185 6.588010 7 C px
70 5.338769 3 C py 184 -4.919260 7 C s
99 -4.888827 4 C py 369 -4.667079 12 C s
Vector 241 Occ=0.000000D+00 E= 1.355623D+00
MO Center= -6.7D-01, 2.2D-01, -7.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.446404 5 C py 156 4.045179 6 C px
98 -3.348719 4 C px 126 -2.821544 5 C s
69 -2.631332 3 C px 369 2.440228 12 C s
155 2.220891 6 C s 157 2.190968 6 C py
68 -2.178919 3 C s 10 1.878927 1 O s
Vector 242 Occ=0.000000D+00 E= 1.368046D+00
MO Center= -6.6D-01, 1.8D-01, -5.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.122118 6 C s 311 -14.195171 10 C s
369 -13.442722 12 C s 39 -8.867413 2 C s
340 8.858698 11 C s 97 8.218969 4 C s
186 -8.133506 7 C py 101 -7.809514 4 C s
157 -6.460136 6 C py 283 -5.627922 9 C px
Vector 243 Occ=0.000000D+00 E= 1.376593D+00
MO Center= -8.0D-01, 4.2D-01, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.534489 6 C s 126 -20.640367 5 C s
68 -19.131434 3 C s 39 16.333429 2 C s
156 12.802104 6 C px 40 11.137573 2 C px
186 -10.921324 7 C py 101 -10.269595 4 C s
97 10.149800 4 C s 371 -9.606479 12 C py
Vector 244 Occ=0.000000D+00 E= 1.382389D+00
MO Center= -4.0D-01, 1.4D+00, -3.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.191097 5 C s 340 9.683236 11 C s
128 -9.589289 5 C py 371 9.473512 12 C py
155 -9.348198 6 C s 69 8.878740 3 C px
98 8.885739 4 C px 156 -8.404046 6 C px
157 -7.572831 6 C py 311 -7.490497 10 C s
Vector 245 Occ=0.000000D+00 E= 1.390197D+00
MO Center= -6.8D-01, -6.3D-03, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -19.489251 4 C s 68 18.397987 3 C s
126 10.890390 5 C s 39 -9.478272 2 C s
282 -9.459694 9 C s 40 -8.187216 2 C px
185 -7.087270 7 C px 155 -7.031719 6 C s
99 6.119723 4 C py 371 5.936796 12 C py
Vector 246 Occ=0.000000D+00 E= 1.403157D+00
MO Center= -1.8D-01, -8.3D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 16.194929 11 C py 370 14.935447 12 C px
312 -13.745813 10 C px 283 -12.837654 9 C px
126 11.870073 5 C s 186 -11.602032 7 C py
97 -9.604400 4 C s 156 9.308873 6 C px
157 -8.591469 6 C py 371 7.762297 12 C py
Vector 247 Occ=0.000000D+00 E= 1.421980D+00
MO Center= -9.5D-01, 4.3D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.595771 6 C s 184 -17.861359 7 C s
39 -10.507100 2 C s 369 -9.173596 12 C s
126 7.965865 5 C s 185 6.960695 7 C px
340 -6.604956 11 C s 70 -6.482323 3 C py
157 -6.171441 6 C py 311 6.153227 10 C s
Vector 248 Occ=0.000000D+00 E= 1.437648D+00
MO Center= -8.8D-01, 1.9D-01, -5.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.139770 6 C s 68 3.768836 3 C s
41 -2.831466 2 C py 369 -2.593492 12 C s
184 -2.545135 7 C s 39 -2.148949 2 C s
265 2.093365 8 Br fxxz 200 -2.082319 7 C dxz
70 -1.725736 3 C py 185 1.632718 7 C px
Vector 249 Occ=0.000000D+00 E= 1.441862D+00
MO Center= -1.5D+00, -4.7D-01, -8.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.517027 3 C s 41 -7.839653 2 C py
370 7.163498 12 C px 282 -5.525005 9 C s
371 -3.691149 12 C py 185 3.458869 7 C px
156 3.440447 6 C px 186 -3.180438 7 C py
39 -3.142472 2 C s 189 3.112716 7 C px
Vector 250 Occ=0.000000D+00 E= 1.452665D+00
MO Center= -1.1D+00, 1.0D+00, -6.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.837872 11 C s 369 9.542271 12 C s
97 8.364217 4 C s 371 8.323237 12 C py
40 -8.083192 2 C px 155 -6.996030 6 C s
370 6.094807 12 C px 101 -5.362020 4 C s
10 -5.203423 1 O s 157 -5.141839 6 C py
Vector 251 Occ=0.000000D+00 E= 1.462158D+00
MO Center= -1.7D+00, 1.3D+00, -6.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.218799 2 C s 369 -16.711507 12 C s
184 12.089650 7 C s 68 -11.640899 3 C s
371 -9.764282 12 C py 157 8.342312 6 C py
41 -6.915980 2 C py 282 -5.999225 9 C s
315 5.066446 10 C s 40 4.755746 2 C px
Vector 252 Occ=0.000000D+00 E= 1.475611D+00
MO Center= -1.4D+00, 2.0D-02, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.961415 3 C s 370 9.674829 12 C px
340 9.579753 11 C s 41 -9.492181 2 C py
156 9.536883 6 C px 128 9.012294 5 C py
97 -8.707372 4 C s 39 -8.358465 2 C s
157 7.528197 6 C py 282 -7.329792 9 C s
Vector 253 Occ=0.000000D+00 E= 1.480831D+00
MO Center= -7.3D-01, 1.5D+00, -3.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.473171 2 C s 68 -20.693681 3 C s
184 15.305437 7 C s 371 -12.897055 12 C py
40 12.435106 2 C px 157 10.950949 6 C py
369 -10.414600 12 C s 282 -10.115739 9 C s
97 9.447322 4 C s 10 8.657588 1 O s
Vector 254 Occ=0.000000D+00 E= 1.488805D+00
MO Center= -7.8D-01, 8.9D-01, -7.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 3.456959 12 C py 68 3.340147 3 C s
157 -3.179574 6 C py 40 -2.455914 2 C px
115 2.412663 4 C dyz 39 -2.371711 2 C s
128 -2.136509 5 C py 86 -1.857843 3 C dyz
10 -1.839238 1 O s 97 -1.820121 4 C s
Vector 255 Occ=0.000000D+00 E= 1.490010D+00
MO Center= -9.2D-01, -5.0D-01, -5.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.375853 10 C dyz 300 -1.935694 9 C dyz
356 -1.907158 11 C dxz 113 1.807981 4 C dxz
162 1.468667 6 C pz 144 -1.457779 5 C dyz
376 -1.455499 12 C pz 84 1.434999 3 C dxz
347 1.163425 11 C pz 327 1.106620 10 C dxz
Vector 256 Occ=0.000000D+00 E= 1.499444D+00
MO Center= -5.1D-01, -2.3D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.242773 7 C s 282 -11.964483 9 C s
157 -11.518057 6 C py 128 -9.202221 5 C py
369 -9.179291 12 C s 370 -9.008560 12 C px
156 -8.087282 6 C px 41 7.710747 2 C py
371 7.180549 12 C py 39 5.837748 2 C s
Vector 257 Occ=0.000000D+00 E= 1.506511D+00
MO Center= -1.0D+00, 3.0D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.897617 6 C s 282 9.766705 9 C s
68 7.693805 3 C s 370 -7.444662 12 C px
371 -6.229626 12 C py 340 -6.146463 11 C s
156 -5.324382 6 C px 101 -5.084405 4 C s
184 -4.629641 7 C s 342 -4.260608 11 C py
Vector 258 Occ=0.000000D+00 E= 1.534070D+00
MO Center= -7.9D-01, 1.5D+00, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.376568 12 C s 155 -15.799920 6 C s
370 -13.923927 12 C px 184 13.773122 7 C s
156 -13.690834 6 C px 101 -12.227959 4 C s
340 -10.044030 11 C s 128 -9.495744 5 C py
41 8.437012 2 C py 344 8.294264 11 C s
Vector 259 Occ=0.000000D+00 E= 1.549712D+00
MO Center= -1.0D+00, -1.2D+00, -8.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 25.597581 6 C s 370 -17.599036 12 C px
369 -14.982822 12 C s 311 14.885423 10 C s
156 -14.606363 6 C px 315 -13.686710 10 C s
282 -12.523224 9 C s 340 -11.484226 11 C s
130 11.381471 5 C s 72 -9.879676 3 C s
Vector 260 Occ=0.000000D+00 E= 1.559035D+00
MO Center= -2.9D-01, 6.9D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 20.426239 6 C px 370 17.995984 12 C px
126 -16.930170 5 C s 97 13.281882 4 C s
186 -12.810538 7 C py 342 10.786702 11 C py
101 -9.314052 4 C s 371 9.338955 12 C py
369 8.420038 12 C s 344 7.782481 11 C s
Vector 261 Occ=0.000000D+00 E= 1.569032D+00
MO Center= -9.7D-01, 8.8D-03, -5.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 52.248640 6 C s 369 -49.777541 12 C s
184 -30.593190 7 C s 39 26.242508 2 C s
68 -22.853079 3 C s 311 -22.630394 10 C s
282 22.425955 9 C s 340 21.867636 11 C s
126 -21.033713 5 C s 370 -19.894055 12 C px
Vector 262 Occ=0.000000D+00 E= 1.653436D+00
MO Center= -7.8D-01, 6.4D-01, -7.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.221307 10 C s 369 7.133283 12 C s
340 -6.703712 11 C s 282 -6.012043 9 C s
101 5.770034 4 C s 155 -5.139865 6 C s
131 4.975991 5 C px 74 -4.689406 3 C py
43 -4.422765 2 C s 374 4.437171 12 C px
Vector 263 Occ=0.000000D+00 E= 1.657186D+00
MO Center= -5.8D-01, 4.3D-01, 5.2D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.714697 11 C s 369 -4.422089 12 C s
311 -4.238054 10 C s 155 3.573356 6 C s
282 3.526247 9 C s 173 -2.953990 6 C dyz
101 -2.418208 4 C s 200 2.148770 7 C dxz
126 -2.081080 5 C s 97 2.001217 4 C s
Vector 264 Occ=0.000000D+00 E= 1.667447D+00
MO Center= -7.5D-01, 1.0D+00, -5.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.179750 11 C s 370 8.234334 12 C px
97 7.058296 4 C s 156 6.427597 6 C px
39 5.970633 2 C s 155 -5.701596 6 C s
185 -5.600876 7 C px 342 5.315753 11 C py
315 5.205447 10 C s 374 5.173668 12 C px
Vector 265 Occ=0.000000D+00 E= 1.676326D+00
MO Center= -1.2D+00, -1.7D-01, -7.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.895246 6 C s 39 4.697065 2 C s
209 -3.852503 8 Br s 41 -3.464537 2 C py
317 -3.118810 10 C py 370 3.094028 12 C px
313 -2.973594 10 C py 345 2.954596 11 C px
69 -2.902539 3 C px 371 -2.913067 12 C py
Vector 266 Occ=0.000000D+00 E= 1.701571D+00
MO Center= -2.9D-01, 9.2D-02, -1.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.006947 5 C s 369 -7.919419 12 C s
157 -5.838153 6 C py 185 4.936758 7 C px
39 3.884732 2 C s 97 -3.156111 4 C s
155 2.754828 6 C s 430 -2.642599 17 H s
99 2.529902 4 C py 73 2.476526 3 C px
Vector 267 Occ=0.000000D+00 E= 1.710378D+00
MO Center= -1.1D+00, 1.1D-01, -4.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.213399 6 C dxz 385 2.808162 12 C dxz
202 -2.662753 7 C dyz 358 2.051018 11 C dyz
298 -1.574163 9 C dxz 327 -1.513727 10 C dxz
300 -1.316729 9 C dyz 144 1.272250 5 C dyz
155 -1.267467 6 C s 329 1.211627 10 C dyz
Vector 268 Occ=0.000000D+00 E= 1.721233D+00
MO Center= -1.5D+00, 9.4D-01, -7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.930179 7 C s 155 8.528812 6 C s
340 6.692770 11 C s 311 -6.361974 10 C s
101 -5.247410 4 C s 369 -5.137553 12 C s
156 5.031987 6 C px 186 -4.259189 7 C py
68 -4.199779 3 C s 126 -4.191498 5 C s
Vector 269 Occ=0.000000D+00 E= 1.744091D+00
MO Center= 2.7D-01, -4.8D-01, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.921693 5 C s 157 -9.775938 6 C py
369 9.318098 12 C s 39 -8.536169 2 C s
97 -8.179271 4 C s 186 -7.649726 7 C py
189 7.490601 7 C px 209 -6.823271 8 Br s
210 -6.491424 8 Br s 282 -6.252270 9 C s
Vector 270 Occ=0.000000D+00 E= 1.857013D+00
MO Center= -1.5D+00, 5.5D-01, -5.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 6.529670 12 C py 156 6.237803 6 C px
186 -6.226710 7 C py 68 5.124225 3 C s
369 5.064512 12 C s 40 -4.979347 2 C px
282 -4.596824 9 C s 370 4.396378 12 C px
39 -4.197642 2 C s 340 4.147640 11 C s
Vector 271 Occ=0.000000D+00 E= 1.910371D+00
MO Center= -3.9D-01, 4.2D-01, 3.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.877826 5 C s 157 -7.498812 6 C py
282 7.288198 9 C s 340 5.961630 11 C s
371 5.856574 12 C py 155 -5.720495 6 C s
209 5.678011 8 Br s 97 -4.703150 4 C s
185 4.519552 7 C px 311 -4.461682 10 C s
Vector 272 Occ=0.000000D+00 E= 1.911720D+00
MO Center= -1.9D+00, 1.3D+00, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.643825 8 Br s 126 4.011432 5 C s
241 -3.810574 8 Br dxx 210 3.599133 8 Br s
208 -3.281126 8 Br s 157 -3.034032 6 C py
246 -2.991266 8 Br dzz 244 -2.771996 8 Br dyy
101 -2.583521 4 C s 340 2.456932 11 C s
Vector 273 Occ=0.000000D+00 E= 1.920963D+00
MO Center= 2.1D-01, 3.1D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 26.473752 8 Br s 210 10.971528 8 Br s
241 -9.410713 8 Br dxx 68 -9.310185 3 C s
208 -8.473616 8 Br s 39 8.147785 2 C s
244 -7.605946 8 Br dyy 246 -7.568582 8 Br dzz
101 -7.495939 4 C s 371 -7.290559 12 C py
Vector 274 Occ=0.000000D+00 E= 1.944550D+00
MO Center= -9.1D-01, -1.5D+00, -6.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.625884 8 Br s 210 8.175501 8 Br s
241 -6.434819 8 Br dxx 282 5.782768 9 C s
370 5.743680 12 C px 208 -5.610683 8 Br s
189 -5.272820 7 C px 246 -5.144797 8 Br dzz
244 -5.038169 8 Br dyy 101 -4.967806 4 C s
Vector 275 Occ=0.000000D+00 E= 1.965444D+00
MO Center= 1.5D+00, -1.3D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 51.125682 8 Br s 210 19.908279 8 Br s
208 -16.418704 8 Br s 241 -16.285202 8 Br dxx
244 -15.333594 8 Br dyy 246 -14.711380 8 Br dzz
156 -8.998733 6 C px 252 -8.739173 8 Br dzz
282 8.654962 9 C s 247 -8.588273 8 Br dxx
Vector 276 Occ=0.000000D+00 E= 1.988745D+00
MO Center= 1.9D+00, -4.7D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.649091 4 C s 126 -4.224437 5 C s
68 -3.881873 3 C s 157 3.459234 6 C py
39 3.267001 2 C s 371 -2.894178 12 C py
69 -2.589984 3 C px 112 -2.564756 4 C dxy
245 2.323949 8 Br dyz 83 -2.302056 3 C dxy
Vector 277 Occ=0.000000D+00 E= 1.991645D+00
MO Center= -8.9D-02, 1.3D+00, -5.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.465863 4 C s 126 -8.585895 5 C s
68 -7.703096 3 C s 157 6.571613 6 C py
39 6.520839 2 C s 209 -6.148246 8 Br s
112 -5.787440 4 C dxy 69 -5.696813 3 C px
371 -5.289420 12 C py 83 -5.201418 3 C dxy
Vector 278 Occ=0.000000D+00 E= 2.012328D+00
MO Center= -1.6D+00, 2.9D-01, -2.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.208184 10 C s 340 -6.923175 11 C s
282 -5.765849 9 C s 157 5.045464 6 C py
371 -4.995705 12 C py 184 4.574324 7 C s
126 -4.532376 5 C s 68 -4.397381 3 C s
97 4.143104 4 C s 39 3.807133 2 C s
Vector 279 Occ=0.000000D+00 E= 2.014148D+00
MO Center= -1.2D+00, -7.8D-01, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.271864 10 C s 340 -10.344306 11 C s
282 -8.979074 9 C s 157 6.057561 6 C py
371 -5.962477 12 C py 184 5.921341 7 C s
185 -5.309206 7 C px 369 5.045070 12 C s
126 -4.975075 5 C s 326 -4.971522 10 C dxy
Vector 280 Occ=0.000000D+00 E= 2.034813D+00
MO Center= 2.4D+00, -9.7D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.268289 8 Br fyyz 270 -2.163582 8 Br fyyz
209 1.457197 8 Br s 262 -1.180776 8 Br fzzz
340 -0.939399 11 C s 272 0.881144 8 Br fzzz
311 0.828218 10 C s 371 -0.797077 12 C py
157 0.774947 6 C py 68 -0.681073 3 C s
Vector 281 Occ=0.000000D+00 E= 2.060000D+00
MO Center= -2.8D-01, 3.2D-01, -3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.825447 8 Br s 315 5.132951 10 C s
72 3.670972 3 C s 340 -3.556818 11 C s
43 -3.384123 2 C s 188 -3.392568 7 C s
130 -3.348704 5 C s 383 3.224556 12 C dxx
286 3.050946 9 C s 346 2.953299 11 C py
Vector 282 Occ=0.000000D+00 E= 2.066091D+00
MO Center= 1.8D+00, -5.9D-01, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.237873 8 Br fxyz 267 -2.996886 8 Br fxyz
209 -2.441026 8 Br s 243 -1.397246 8 Br dxz
315 -1.381864 10 C s 255 -1.190641 8 Br fxxz
219 1.144691 8 Br pz 237 1.125954 8 Br dxz
162 -1.086324 6 C pz 155 -1.076118 6 C s
Vector 283 Occ=0.000000D+00 E= 2.074733D+00
MO Center= 2.0D+00, -9.6D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.823574 8 Br pz 243 -2.718276 8 Br dxz
255 -2.295423 8 Br fxxz 237 2.215612 8 Br dxz
209 -2.052258 8 Br s 257 -1.804467 8 Br fxyz
216 1.619266 8 Br pz 270 -1.406026 8 Br fyyz
265 1.134431 8 Br fxxz 267 1.101194 8 Br fxyz
Vector 284 Occ=0.000000D+00 E= 2.078358D+00
MO Center= 1.5D+00, -8.4D-01, 7.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.717763 8 Br s 282 3.940648 9 C s
184 -3.660428 7 C s 244 -3.586986 8 Br dyy
155 -3.335668 6 C s 340 3.274128 11 C s
210 2.850260 8 Br s 208 -2.831301 8 Br s
370 2.771899 12 C px 156 2.735518 6 C px
Vector 285 Occ=0.000000D+00 E= 2.093222D+00
MO Center= 1.3D+00, -5.2D-01, 4.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 30.095208 8 Br s 210 11.822978 8 Br s
369 -9.412487 12 C s 246 -9.124179 8 Br dzz
208 -8.966870 8 Br s 244 -7.995608 8 Br dyy
156 -7.327751 6 C px 241 -6.804919 8 Br dxx
370 -6.194744 12 C px 315 5.780700 10 C s
Vector 286 Occ=0.000000D+00 E= 2.106830D+00
MO Center= 1.3D+00, -2.9D-01, 7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.338129 7 C px 209 5.041046 8 Br s
374 4.216800 12 C px 370 -3.609926 12 C px
169 3.561129 6 C dxx 369 -3.350351 12 C s
160 -3.313191 6 C px 101 3.199385 4 C s
383 -3.151581 12 C dxx 93 2.980078 4 C s
Vector 287 Occ=0.000000D+00 E= 2.116419D+00
MO Center= 2.3D+00, -8.9D-01, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.864459 8 Br fxxz 265 -2.297969 8 Br fxxz
243 -1.655035 8 Br dxz 209 -1.623975 8 Br s
260 -1.322475 8 Br fyyz 249 1.307927 8 Br dxz
237 1.178637 8 Br dxz 376 -1.043956 12 C pz
219 1.012281 8 Br pz 173 0.988115 6 C dyz
Vector 288 Occ=0.000000D+00 E= 2.147240D+00
MO Center= 7.4D-01, -3.2D-01, 2.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.339603 8 Br s 184 -8.302805 7 C s
155 8.244185 6 C s 210 7.786126 8 Br s
157 -5.865938 6 C py 186 -5.711090 7 C py
246 -5.359234 8 Br dzz 208 -5.324422 8 Br s
369 -5.314617 12 C s 244 -4.981380 8 Br dyy
Vector 289 Occ=0.000000D+00 E= 2.174364D+00
MO Center= -2.0D-01, 7.2D-02, -6.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.412458 8 Br s 386 4.839123 12 C dyy
40 -4.733395 2 C px 97 -4.113606 4 C s
210 4.132089 8 Br s 68 4.001546 3 C s
157 -3.990015 6 C py 315 -3.997065 10 C s
371 3.658384 12 C py 126 3.494039 5 C s
Vector 290 Occ=0.000000D+00 E= 2.201811D+00
MO Center= 1.7D+00, -3.5D-01, 7.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -7.970680 8 Br s 155 7.672002 6 C s
186 -7.667978 7 C py 282 -6.676554 9 C s
340 -6.121352 11 C s 218 5.528370 8 Br py
189 4.961233 7 C px 156 4.685038 6 C px
210 -4.624120 8 Br s 311 3.658853 10 C s
Vector 291 Occ=0.000000D+00 E= 2.241879D+00
MO Center= -2.7D-01, 3.9D-01, -9.1D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.649926 8 Br s 140 6.361530 5 C dxx
114 -5.416698 4 C dyy 420 -5.426453 16 H s
210 5.263458 8 Br s 410 5.193620 15 H s
122 5.090710 5 C s 93 -4.559719 4 C s
126 -3.490987 5 C s 172 -3.360709 6 C dyy
Vector 292 Occ=0.000000D+00 E= 2.251844D+00
MO Center= -3.8D-02, 2.7D-01, 2.2D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.108582 8 Br s 155 -7.572407 6 C s
400 -5.475930 14 H s 210 5.373753 8 Br s
83 -4.492733 3 C dxy 85 4.408303 3 C dyy
370 4.291048 12 C px 440 3.846959 18 H s
126 3.603223 5 C s 53 -3.470049 2 C dxx
Vector 293 Occ=0.000000D+00 E= 2.275386D+00
MO Center= -7.9D-02, -5.4D-01, -8.3D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 12.351042 8 Br s 328 7.219000 10 C dyy
440 -7.043565 18 H s 307 6.849174 10 C s
210 6.697714 8 Br s 354 -6.412076 11 C dxx
157 6.097886 6 C py 155 -5.986959 6 C s
336 -5.402258 11 C s 450 5.264818 19 H s
Vector 294 Occ=0.000000D+00 E= 2.339593D+00
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.532011 8 Br pz 216 15.197495 8 Br pz
222 -8.909190 8 Br pz 265 -8.669128 8 Br fxxz
270 -8.645893 8 Br fyyz 272 -8.639917 8 Br fzzz
255 -7.486384 8 Br fxxz 260 -7.474856 8 Br fyyz
262 -7.477817 8 Br fzzz 225 4.700334 8 Br pz
Vector 295 Occ=0.000000D+00 E= 2.345005D+00
MO Center= -3.6D-01, -2.3D-02, -9.0D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.083464 8 Br s 210 10.003396 8 Br s
184 -7.340279 7 C s 223 -6.059075 8 Br px
217 -5.568029 8 Br px 189 -5.491879 7 C px
450 -5.151764 19 H s 354 4.958260 11 C dxx
39 -4.748102 2 C s 241 -4.757469 8 Br dxx
Vector 296 Occ=0.000000D+00 E= 2.367709D+00
MO Center= -1.0D+00, 4.5D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.980780 7 C s 101 9.318708 4 C s
155 -7.733351 6 C s 209 -7.374245 8 Br s
39 6.138920 2 C s 10 -5.829549 1 O s
218 -5.804732 8 Br py 390 5.586453 13 H s
140 -5.525338 5 C dxx 170 -5.321975 6 C dxy
Vector 297 Occ=0.000000D+00 E= 2.402709D+00
MO Center= -6.1D-01, 3.9D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.892446 1 O s 209 -7.813828 8 Br s
218 -5.578616 8 Br py 210 -4.574905 8 Br s
390 -4.575060 13 H s 184 4.218232 7 C s
140 3.849712 5 C dxx 12 3.742018 1 O py
223 3.640644 8 Br px 254 3.528481 8 Br fxxy
Vector 298 Occ=0.000000D+00 E= 2.445762D+00
MO Center= -1.9D+00, 5.9D-01, -6.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -11.799983 8 Br s 10 11.007491 1 O s
315 -8.083598 10 C s 53 -7.914562 2 C dxx
354 -7.636132 11 C dxx 72 -7.267788 3 C s
440 -7.256627 18 H s 369 -6.965047 12 C s
450 6.782851 19 H s 39 6.693151 2 C s
Vector 299 Occ=0.000000D+00 E= 2.476267D+00
MO Center= 3.3D-01, 3.2D-01, 1.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.447340 5 C s 282 -7.856211 9 C s
97 -7.581966 4 C s 209 7.429377 8 Br s
140 -6.865197 5 C dxx 186 -6.886427 7 C py
410 -6.592858 15 H s 420 6.572657 16 H s
156 6.232753 6 C px 112 6.074659 4 C dxy
Vector 300 Occ=0.000000D+00 E= 2.490184D+00
MO Center= 4.4D-01, -4.1D-02, 1.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 24.707464 8 Br s 210 12.002320 8 Br s
189 -8.358497 7 C px 185 -7.829406 7 C px
184 -7.625998 7 C s 217 -6.862436 8 Br px
246 -6.369544 8 Br dzz 244 -6.275521 8 Br dyy
223 -6.010594 8 Br px 208 -5.980298 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.540272D+00
MO Center= -5.9D-01, 2.0D-01, -5.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.696355 8 Br py 215 8.419933 8 Br py
311 7.483549 10 C s 340 -6.727822 11 C s
282 -5.812373 9 C s 184 5.567390 7 C s
264 -5.503322 8 Br fxxy 326 -5.403529 10 C dxy
101 -5.203369 4 C s 297 -5.187044 9 C dxy
Vector 302 Occ=0.000000D+00 E= 2.567428D+00
MO Center= 3.9D-02, 2.7D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 18.939702 8 Br py 215 10.846437 8 Br py
101 -9.274981 4 C s 72 -9.096529 3 C s
344 8.488960 11 C s 286 -7.811009 9 C s
315 -7.462671 10 C s 264 -7.406153 8 Br fxxy
68 7.292796 3 C s 271 -7.024559 8 Br fyzz
Vector 303 Occ=0.000000D+00 E= 2.612833D+00
MO Center= -3.7D-01, 1.4D-01, -2.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -8.863688 8 Br s 184 8.315376 7 C s
209 -8.313032 8 Br s 170 8.215488 6 C dxy
384 8.198713 12 C dxy 189 7.462507 7 C px
217 7.113962 8 Br px 101 5.746851 4 C s
155 -5.222668 6 C s 223 5.114057 8 Br px
Vector 304 Occ=0.000000D+00 E= 2.635037D+00
MO Center= -7.3D-01, 6.0D-01, -3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 4.374847 6 C dxy 384 4.358777 12 C dxy
217 3.826797 8 Br px 210 -3.680619 8 Br s
184 3.531237 7 C s 189 3.332956 7 C px
155 -2.504889 6 C s 223 2.409112 8 Br px
101 2.352647 4 C s 214 2.220520 8 Br px
Vector 305 Occ=0.000000D+00 E= 2.649154D+00
MO Center= -8.3D-01, -5.7D-02, -5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.820567 8 Br s 155 0.774932 6 C s
369 -0.737650 12 C s 219 -0.639310 8 Br pz
310 -0.612259 10 C pz 183 -0.592748 7 C pz
281 -0.562708 9 C pz 306 0.538489 10 C pz
38 0.526266 2 C pz 96 0.508906 4 C pz
Vector 306 Occ=0.000000D+00 E= 2.779215D+00
MO Center= -2.5D+00, 1.2D+00, -7.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.515399 8 Br px 209 6.769008 8 Br s
39 5.647836 2 C s 189 5.330904 7 C px
214 4.884300 8 Br px 210 -4.096101 8 Br s
374 3.830974 12 C px 340 -3.565567 11 C s
371 -3.218512 12 C py 263 -3.053001 8 Br fxxx
Vector 307 Occ=0.000000D+00 E= 2.790509D+00
MO Center= -1.4D+00, 3.1D-01, -8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.682267 8 Br px 209 1.605213 8 Br s
214 0.966457 8 Br px 67 0.934484 3 C pz
39 0.900994 2 C s 339 -0.855431 11 C pz
376 -0.804032 12 C pz 189 0.736775 7 C px
63 -0.695217 3 C pz 335 0.640869 11 C pz
Vector 308 Occ=0.000000D+00 E= 2.803915D+00
MO Center= -9.4D-02, -4.2D-01, -4.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.199120 8 Br s 217 11.695198 8 Br px
214 6.700372 8 Br px 263 -4.384150 8 Br fxxx
208 -4.312316 8 Br s 268 -4.237328 8 Br fxzz
241 -4.017748 8 Br dxx 220 -3.947471 8 Br px
246 -3.906112 8 Br dzz 266 -3.917017 8 Br fxyy
Vector 309 Occ=0.000000D+00 E= 2.810760D+00
MO Center= -2.8D-01, 1.0D+00, -5.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.694684 8 Br s 217 9.924837 8 Br px
214 5.684587 8 Br px 263 -3.590907 8 Br fxxx
189 3.550119 7 C px 208 -3.558968 8 Br s
241 -3.479936 8 Br dxx 268 -3.409345 8 Br fxzz
220 -3.309525 8 Br px 266 -3.255105 8 Br fxyy
Vector 310 Occ=0.000000D+00 E= 2.820760D+00
MO Center= 9.9D-02, 5.3D-01, -3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 12.575726 8 Br s 217 11.773139 8 Br px
214 6.742509 8 Br px 263 -4.250467 8 Br fxxx
208 -4.191699 8 Br s 241 -4.109458 8 Br dxx
268 -4.089279 8 Br fxzz 282 4.037283 9 C s
220 -3.926648 8 Br px 189 3.892424 7 C px
Vector 311 Occ=0.000000D+00 E= 2.835659D+00
MO Center= -8.5D-01, -5.2D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.090331 9 C pz 162 -0.878310 6 C pz
217 -0.849012 8 Br px 376 0.853150 12 C pz
209 -0.794228 8 Br s 368 0.788266 12 C pz
277 -0.781181 9 C pz 67 -0.632018 3 C pz
267 0.593654 8 Br fxyz 364 -0.552400 12 C pz
Vector 312 Occ=0.000000D+00 E= 2.839459D+00
MO Center= -8.5D-01, 5.2D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.630741 8 Br px 209 1.389895 8 Br s
282 1.021377 9 C s 214 0.932087 8 Br px
310 -0.844658 10 C pz 311 -0.720294 10 C s
125 -0.714225 5 C pz 38 -0.700415 2 C pz
96 0.693810 4 C pz 430 0.667634 17 H s
Vector 313 Occ=0.000000D+00 E= 2.905867D+00
MO Center= -4.8D-01, 2.3D+00, -4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.754777 12 C s 217 -6.108781 8 Br px
156 6.019142 6 C px 209 -5.687737 8 Br s
370 4.976788 12 C px 40 -4.901212 2 C px
410 4.546090 15 H s 10 -4.071864 1 O s
68 3.508343 3 C s 214 -3.505419 8 Br px
Vector 314 Occ=0.000000D+00 E= 2.912351D+00
MO Center= -1.3D+00, -1.6D+00, -8.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.073812 8 Br s 155 -9.803883 6 C s
185 -6.124926 7 C px 39 5.712889 2 C s
370 5.400958 12 C px 440 -5.149279 18 H s
157 4.027473 6 C py 184 3.474916 7 C s
371 -3.458942 12 C py 156 3.262328 6 C px
Vector 315 Occ=0.000000D+00 E= 2.924171D+00
MO Center= -8.7D-01, 2.9D-01, -4.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.102763 6 C pz 154 0.998112 6 C pz
209 0.916544 8 Br s 368 0.765766 12 C pz
38 -0.747039 2 C pz 150 -0.662641 6 C pz
376 -0.650915 12 C pz 155 -0.611131 6 C s
183 -0.593481 7 C pz 281 -0.594313 9 C pz
Vector 316 Occ=0.000000D+00 E= 3.012333D+00
MO Center= -6.8D-01, -5.9D-02, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.279059 8 Br s 217 4.992966 8 Br px
156 -4.078949 6 C px 369 -3.911123 12 C s
370 -3.928427 12 C px 184 3.675300 7 C s
186 2.961406 7 C py 214 2.877786 8 Br px
208 -2.594035 8 Br s 430 -2.460898 17 H s
Vector 317 Occ=0.000000D+00 E= 3.036503D+00
MO Center= -8.9D-01, 4.6D-01, -5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 5.194800 9 C s 68 4.183658 3 C s
420 -4.164713 16 H s 157 3.847715 6 C py
450 -3.645528 19 H s 340 -3.580371 11 C s
127 3.501005 5 C px 371 -3.514098 12 C py
126 -3.471837 5 C s 189 3.469163 7 C px
Vector 318 Occ=0.000000D+00 E= 3.056661D+00
MO Center= -9.8D-01, 3.1D-01, -5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.952182 6 C pz 191 -0.864286 7 C pz
51 -0.639501 2 C dyz 323 -0.602413 10 C dyz
350 -0.584199 11 C dxz 189 0.579415 7 C px
379 -0.580683 12 C dxz 107 -0.544462 4 C dxz
225 0.539898 8 Br pz 249 -0.540259 8 Br dxz
Vector 319 Occ=0.000000D+00 E= 3.065741D+00
MO Center= -9.5D-01, -9.7D-01, -6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.197450 7 C s 155 -3.753423 6 C s
282 -3.767113 9 C s 209 3.609533 8 Br s
217 3.051219 8 Br px 185 -2.729291 7 C px
283 2.540000 9 C px 430 -2.515359 17 H s
218 2.200984 8 Br py 157 2.094827 6 C py
Vector 320 Occ=0.000000D+00 E= 3.075018D+00
MO Center= -4.0D-01, 1.6D+00, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.443265 8 Br s 39 -5.725620 2 C s
217 4.665615 8 Br px 184 4.166031 7 C s
370 -4.112530 12 C px 127 3.764213 5 C px
155 3.625503 6 C s 126 -3.497539 5 C s
208 -3.180115 8 Br s 156 -2.882493 6 C px
Vector 321 Occ=0.000000D+00 E= 3.078972D+00
MO Center= -8.3D-01, 6.0D-01, -5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.454854 8 Br s 39 -1.297023 2 C s
155 1.248426 6 C s 217 1.085877 8 Br px
126 -1.070763 5 C s 376 -1.032171 12 C pz
370 -1.018075 12 C px 127 0.973166 5 C px
162 0.966324 6 C pz 218 -0.849310 8 Br py
Vector 322 Occ=0.000000D+00 E= 3.135499D+00
MO Center= -7.9D-01, 1.2D+00, -4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.095731 6 C pz 368 -0.960268 12 C pz
158 -0.836328 6 C pz 162 0.802457 6 C pz
67 -0.787121 3 C pz 96 0.783453 4 C pz
372 0.762386 12 C pz 376 -0.760296 12 C pz
125 -0.714041 5 C pz 150 -0.683297 6 C pz
Vector 323 Occ=0.000000D+00 E= 3.145378D+00
MO Center= -7.9D-01, -5.1D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.994743 7 C pz 339 -0.883079 11 C pz
310 0.811709 10 C pz 387 -0.789201 12 C dyz
329 0.744773 10 C dyz 281 -0.727738 9 C pz
173 0.718144 6 C dyz 356 -0.699166 11 C dxz
300 -0.646389 9 C dyz 187 -0.611898 7 C pz
Vector 324 Occ=0.000000D+00 E= 3.200147D+00
MO Center= -1.7D+00, 9.4D-01, -7.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.826331 1 O s 39 3.685657 2 C s
14 -3.144800 1 O s 68 -3.129633 3 C s
156 2.988204 6 C px 155 2.428394 6 C s
315 2.180444 10 C s 186 -2.141117 7 C py
40 2.116495 2 C px 27 -1.791251 1 O dyy
Vector 325 Occ=0.000000D+00 E= 3.204019D+00
MO Center= -9.1D-01, -2.0D-02, -6.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 -0.701340 9 C dxz 321 0.690417 10 C dxz
78 0.657217 3 C dxz 107 -0.650269 4 C dxz
368 -0.639098 12 C pz 327 -0.558704 10 C dxz
282 -0.552402 9 C s 298 0.543517 9 C dxz
84 -0.536187 3 C dxz 323 0.490834 10 C dyz
Vector 326 Occ=0.000000D+00 E= 3.222780D+00
MO Center= -9.0D-01, 1.9D-01, -6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.704755 4 C dyz 323 0.694279 10 C dyz
352 -0.628962 11 C dyz 155 -0.617459 6 C s
80 0.610852 3 C dyz 321 -0.518172 10 C dxz
294 0.512363 9 C dyz 10 -0.503006 1 O s
138 -0.491786 5 C dyz 196 -0.429327 7 C dyz
Vector 327 Occ=0.000000D+00 E= 3.227002D+00
MO Center= -9.6D-01, 1.5D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.120869 7 C s 68 3.946311 3 C s
340 3.758532 11 C s 282 3.489115 9 C s
155 -3.339113 6 C s 315 -2.783777 10 C s
186 2.624983 7 C py 209 -2.585941 8 Br s
40 -2.465371 2 C px 10 -2.410483 1 O s
Vector 328 Occ=0.000000D+00 E= 3.257108D+00
MO Center= -1.1D+00, -5.3D-01, -7.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.402521 6 C s 370 -4.664633 12 C px
157 -4.315128 6 C py 185 4.129935 7 C px
209 -3.913479 8 Br s 39 -3.853841 2 C s
186 -3.153846 7 C py 184 -3.100684 7 C s
371 2.617775 12 C py 41 2.564699 2 C py
Vector 329 Occ=0.000000D+00 E= 3.297495D+00
MO Center= -1.2D+00, 1.2D+00, -6.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.131880 1 O s 369 -4.942399 12 C s
68 -4.671862 3 C s 155 4.047987 6 C s
370 -3.208438 12 C px 156 -3.042352 6 C px
40 2.982810 2 C px 315 2.811364 10 C s
157 2.544896 6 C py 72 2.444247 3 C s
Vector 330 Occ=0.000000D+00 E= 3.313095D+00
MO Center= -8.7D-01, -2.3D-01, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.937458 7 C s 369 -5.702880 12 C s
39 -5.544201 2 C s 126 5.435141 5 C s
156 -5.150470 6 C px 370 -3.941332 12 C px
340 -3.495007 11 C s 97 -2.891248 4 C s
99 2.601467 4 C py 217 -2.476678 8 Br px
Vector 331 Occ=0.000000D+00 E= 3.316587D+00
MO Center= -7.4D-01, 1.3D+00, -5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.986007 6 C px 369 0.923789 12 C s
136 -0.877611 5 C dxz 370 0.874525 12 C px
184 -0.787798 7 C s 86 -0.779823 3 C dyz
80 0.721976 3 C dyz 142 0.676244 5 C dxz
51 -0.667003 2 C dyz 126 -0.604849 5 C s
Vector 332 Occ=0.000000D+00 E= 3.324766D+00
MO Center= -1.7D+00, 3.3D-01, -7.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.940039 1 O s 340 -5.398038 11 C s
282 -5.197260 9 C s 126 4.018924 5 C s
370 -3.791199 12 C px 315 3.546413 10 C s
40 3.294840 2 C px 410 -3.180608 15 H s
72 3.069597 3 C s 101 3.026729 4 C s
Vector 333 Occ=0.000000D+00 E= 3.325352D+00
MO Center= -1.1D+00, 9.3D-02, -7.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.774299 2 C dxz 350 -0.759688 11 C dxz
369 0.747158 12 C s 381 0.708649 12 C dyz
356 0.694149 11 C dxz 156 0.637931 6 C px
327 -0.602829 10 C dxz 184 -0.574849 7 C s
109 0.545393 4 C dyz 321 0.540642 10 C dxz
Vector 334 Occ=0.000000D+00 E= 3.363947D+00
MO Center= -7.6D-01, -2.9D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -1.994275 12 C s 97 1.866473 4 C s
10 1.452428 1 O s 156 -1.351052 6 C px
155 1.223510 6 C s 311 -1.188503 10 C s
370 -1.106505 12 C px 40 1.026552 2 C px
196 -0.773076 7 C dyz 300 -0.668071 9 C dyz
Vector 335 Occ=0.000000D+00 E= 3.366613D+00
MO Center= -7.0D-01, 1.5D+00, -4.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.712458 4 C s 369 -6.784739 12 C s
156 -4.539160 6 C px 10 4.183465 1 O s
69 -3.217168 3 C px 40 3.107313 2 C px
420 -2.698761 16 H s 374 -2.638178 12 C px
43 2.555990 2 C s 101 -2.483467 4 C s
Vector 336 Occ=0.000000D+00 E= 3.370263D+00
MO Center= -9.2D-01, -1.0D+00, -6.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.523439 6 C s 311 -8.771778 10 C s
370 -5.388765 12 C px 185 3.405573 7 C px
156 -3.176199 6 C px 342 -3.111483 11 C py
430 2.950539 17 H s 283 -2.669380 9 C px
217 2.402194 8 Br px 10 2.237514 1 O s
Vector 337 Occ=0.000000D+00 E= 3.377805D+00
MO Center= -6.8D-01, 8.2D-01, -4.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 2.183047 12 C s 97 -1.977911 4 C s
155 1.668102 6 C s 10 -1.262159 1 O s
311 -1.242465 10 C s 40 -1.067556 2 C px
69 1.060013 3 C px 217 1.006985 8 Br px
138 -0.941697 5 C dyz 189 0.867463 7 C px
Vector 338 Occ=0.000000D+00 E= 3.382236D+00
MO Center= -1.1D+00, 1.5D+00, -6.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.572111 2 C s 384 3.344973 12 C dxy
170 3.279784 6 C dxy 10 3.124670 1 O s
155 -3.008081 6 C s 74 2.608699 3 C py
217 -2.506559 8 Br px 189 -2.425372 7 C px
40 2.247342 2 C px 400 -2.212481 14 H s
Vector 339 Occ=0.000000D+00 E= 3.385637D+00
MO Center= -1.1D+00, 3.5D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 4.984379 12 C s 68 -4.127726 3 C s
156 3.424088 6 C px 209 3.012676 8 Br s
282 -2.961921 9 C s 39 2.753215 2 C s
97 -2.496061 4 C s 210 2.073289 8 Br s
189 -2.012983 7 C px 160 1.975196 6 C px
Vector 340 Occ=0.000000D+00 E= 3.397260D+00
MO Center= -1.1D+00, 5.3D-01, -6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.389473 12 C s 282 -6.526522 9 C s
39 -4.814487 2 C s 311 4.218270 10 C s
340 -4.139583 11 C s 315 -3.913274 10 C s
156 3.795035 6 C px 450 -3.462351 19 H s
341 -3.367046 11 C px 440 3.370226 18 H s
Vector 341 Occ=0.000000D+00 E= 3.430575D+00
MO Center= -3.1D-01, 3.5D-01, -4.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 5.507617 9 C s 184 -4.859359 7 C s
39 4.409020 2 C s 185 3.823218 7 C px
311 -3.547243 10 C s 284 3.287710 9 C py
209 -2.582226 8 Br s 430 2.506827 17 H s
40 2.486665 2 C px 68 -2.410775 3 C s
Vector 342 Occ=0.000000D+00 E= 3.451050D+00
MO Center= -1.1D+00, 2.4D-01, -6.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.947325 7 C pz 158 -0.806474 6 C pz
51 -0.756806 2 C dyz 376 -0.708049 12 C pz
352 0.690164 11 C dyz 379 -0.680050 12 C dxz
292 0.648177 9 C dxz 55 -0.622495 2 C dxz
107 0.623904 4 C dxz 162 0.602213 6 C pz
Vector 343 Occ=0.000000D+00 E= 3.472283D+00
MO Center= -6.0D-01, -3.3D-01, -5.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.272921 10 C s 155 -7.493743 6 C s
282 -6.440345 9 C s 126 5.367744 5 C s
369 5.111179 12 C s 217 4.928614 8 Br px
340 -3.941134 11 C s 39 -3.837341 2 C s
101 3.311366 4 C s 313 3.190864 10 C py
Vector 344 Occ=0.000000D+00 E= 3.485520D+00
MO Center= -9.9D-01, 2.1D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.840244 3 C s 97 -5.454453 4 C s
40 -4.357634 2 C px 217 -3.756568 8 Br px
155 -3.600057 6 C s 340 3.228620 11 C s
371 3.119819 12 C py 311 -3.042095 10 C s
370 3.013922 12 C px 369 2.788187 12 C s
Vector 345 Occ=0.000000D+00 E= 3.491562D+00
MO Center= -6.9D-01, -4.3D-02, -5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 0.928251 12 C pz 294 -0.738365 9 C dyz
300 0.702358 9 C dyz 196 -0.689137 7 C dyz
370 -0.668106 12 C px 171 0.648461 6 C dxz
10 0.633157 1 O s 285 0.628338 9 C pz
165 -0.591197 6 C dxz 350 0.578378 11 C dxz
Vector 346 Occ=0.000000D+00 E= 3.508767D+00
MO Center= -6.8D-01, 5.5D-01, -5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.984499 11 C s 157 4.684192 6 C py
315 3.960077 10 C s 369 -3.811320 12 C s
127 3.672778 5 C px 10 -3.336540 1 O s
126 -3.268272 5 C s 311 -3.216697 10 C s
313 -3.081787 10 C py 97 2.953765 4 C s
Vector 347 Occ=0.000000D+00 E= 3.524445D+00
MO Center= -8.7D-01, 5.0D-01, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.059436 5 C s 97 -2.278322 4 C s
371 -2.213215 12 C py 99 1.891282 4 C py
284 1.808465 9 C py 83 -1.457524 3 C dxy
282 1.357888 9 C s 315 -1.326810 10 C s
70 -1.319162 3 C py 68 1.297563 3 C s
Vector 348 Occ=0.000000D+00 E= 3.527411D+00
MO Center= -9.8D-01, 1.1D-01, -6.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 6.573282 9 C s 311 -6.595246 10 C s
369 -6.485697 12 C s 340 4.643948 11 C s
156 -4.520491 6 C px 284 3.945806 9 C py
184 -3.737469 7 C s 313 -3.464802 10 C py
185 3.321194 7 C px 371 -2.876697 12 C py
Vector 349 Occ=0.000000D+00 E= 3.535850D+00
MO Center= -9.2D-01, 8.6D-01, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.119983 4 C s 369 -10.886183 12 C s
68 -10.487273 3 C s 155 9.859777 6 C s
126 -8.185626 5 C s 311 -7.845678 10 C s
282 5.990165 9 C s 340 6.018277 11 C s
370 -5.785698 12 C px 99 -5.383295 4 C py
Vector 350 Occ=0.000000D+00 E= 3.572395D+00
MO Center= -8.2D-01, 1.4D+00, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.014985 5 C dyz 57 0.984147 2 C dyz
138 -0.923977 5 C dyz 385 -0.854973 12 C dxz
171 0.797933 6 C dxz 55 0.792901 2 C dxz
51 -0.771326 2 C dyz 142 -0.763330 5 C dxz
379 0.742171 12 C dxz 165 -0.691011 6 C dxz
Vector 351 Occ=0.000000D+00 E= 3.577407D+00
MO Center= -8.4D-01, 1.4D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.824286 11 C s 311 -3.894097 10 C s
184 -3.445692 7 C s 217 -3.417129 8 Br px
97 -3.323187 4 C s 189 -2.427397 7 C px
210 2.329332 8 Br s 155 2.290498 6 C s
99 2.007978 4 C py 430 1.931271 17 H s
Vector 352 Occ=0.000000D+00 E= 3.579583D+00
MO Center= -9.8D-01, 1.7D-01, -6.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.496203 11 C s 217 -1.206397 8 Br px
311 -1.187809 10 C s 189 -1.180078 7 C px
184 -1.037583 7 C s 210 0.980958 8 Br s
374 -0.954296 12 C px 97 -0.929142 4 C s
113 0.891890 4 C dxz 298 -0.854160 9 C dxz
Vector 353 Occ=0.000000D+00 E= 3.593912D+00
MO Center= -8.2D-01, -6.1D-01, -6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.899419 7 C dyz 329 0.808106 10 C dyz
358 0.796044 11 C dyz 352 -0.785984 11 C dyz
171 -0.769288 6 C dxz 196 -0.759838 7 C dyz
327 -0.759436 10 C dxz 321 0.710847 10 C dxz
323 -0.699130 10 C dyz 97 0.669244 4 C s
Vector 354 Occ=0.000000D+00 E= 3.601356D+00
MO Center= -7.9D-01, 1.0D-01, -5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.296751 6 C pz 156 -1.166990 6 C px
376 -1.141431 12 C pz 385 1.100249 12 C dxz
68 -1.090392 3 C s 369 -1.093926 12 C s
39 1.068914 2 C s 282 1.047429 9 C s
379 -0.960043 12 C dxz 340 -0.872704 11 C s
Vector 355 Occ=0.000000D+00 E= 3.607730D+00
MO Center= -7.2D-01, 3.3D-02, -5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.718391 3 C s 282 -7.001437 9 C s
369 6.924975 12 C s 39 -6.463953 2 C s
156 5.623719 6 C px 155 -4.793588 6 C s
184 4.567533 7 C s 370 4.419295 12 C px
186 -3.321202 7 C py 185 -3.198295 7 C px
Vector 356 Occ=0.000000D+00 E= 3.625254D+00
MO Center= -1.1D+00, 9.9D-03, -6.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.904648 5 C s 184 -3.680642 7 C s
189 -3.527790 7 C px 374 -3.030064 12 C px
282 2.902775 9 C s 97 -2.779627 4 C s
369 2.565034 12 C s 39 2.480430 2 C s
160 2.430353 6 C px 340 -2.402237 11 C s
Vector 357 Occ=0.000000D+00 E= 3.665835D+00
MO Center= -9.9D-01, -7.2D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.332534 11 C dxz 387 1.326711 12 C dyz
381 -0.964658 12 C dyz 329 -0.897308 10 C dyz
343 0.832477 11 C pz 142 0.807277 5 C dxz
173 0.758534 6 C dyz 350 -0.737880 11 C dxz
372 -0.719622 12 C pz 158 0.702344 6 C pz
Vector 358 Occ=0.000000D+00 E= 3.686970D+00
MO Center= -8.3D-01, 9.5D-01, -4.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.743034 6 C s 311 -3.393194 10 C s
340 3.070081 11 C s 184 -2.853673 7 C s
369 -2.803027 12 C s 282 2.777278 9 C s
97 1.875212 4 C s 151 -1.470971 6 C s
341 1.477721 11 C px 371 1.472674 12 C py
Vector 359 Occ=0.000000D+00 E= 3.689494D+00
MO Center= -6.8D-01, 7.0D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.564870 6 C s 311 -6.831877 10 C s
369 -6.672616 12 C s 340 5.533235 11 C s
282 5.404116 9 C s 184 -5.350701 7 C s
97 4.954115 4 C s 151 -3.445015 6 C s
209 3.084017 8 Br s 126 -2.964592 5 C s
Vector 360 Occ=0.000000D+00 E= 3.707309D+00
MO Center= -8.4D-01, 4.0D-01, -4.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.637580 7 C s 282 -1.455463 9 C s
200 -1.445371 7 C dxz 340 -1.388786 11 C s
311 1.301392 10 C s 300 -1.243561 9 C dyz
157 1.092267 6 C py 39 1.019158 2 C s
329 1.023398 10 C dyz 194 0.953337 7 C dxz
Vector 361 Occ=0.000000D+00 E= 3.723554D+00
MO Center= -1.2D+00, 8.6D-01, -6.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.151640 12 C s 39 -6.496851 2 C s
155 -6.047176 6 C s 340 -4.712810 11 C s
156 4.221549 6 C px 184 3.739824 7 C s
68 3.385698 3 C s 410 -3.003539 15 H s
97 -2.918696 4 C s 85 -2.578942 3 C dyy
Vector 362 Occ=0.000000D+00 E= 3.740683D+00
MO Center= -6.9D-01, 5.1D-03, -4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.604352 7 C s 39 11.816342 2 C s
340 -11.330906 11 C s 282 -10.867118 9 C s
311 10.338261 10 C s 371 -9.852805 12 C py
157 9.222828 6 C py 68 -9.112535 3 C s
97 8.673511 4 C s 126 -7.226827 5 C s
Vector 363 Occ=0.000000D+00 E= 3.747248D+00
MO Center= -7.7D-01, 3.0D-02, -5.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.292192 5 C s 157 -14.195623 6 C py
371 13.228251 12 C py 340 11.326142 11 C s
39 -9.163358 2 C s 185 7.903219 7 C px
97 -7.820699 4 C s 68 7.733296 3 C s
40 -7.254986 2 C px 155 -7.283412 6 C s
Vector 364 Occ=0.000000D+00 E= 3.756783D+00
MO Center= -9.3D-01, 2.8D-01, -6.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.122838 3 C s 39 -6.280152 2 C s
369 6.068888 12 C s 155 -5.514920 6 C s
97 -4.408301 4 C s 126 3.222727 5 C s
127 -3.130210 5 C px 374 -3.113249 12 C px
384 3.119097 12 C dxy 70 -3.069855 3 C py
Vector 365 Occ=0.000000D+00 E= 3.774594D+00
MO Center= -2.4D+00, 1.3D+00, -6.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.290836 6 C dxz 200 -1.227296 7 C dxz
395 0.942501 13 H pz 340 0.932323 11 C s
371 0.853257 12 C py 300 -0.814992 9 C dyz
101 -0.779344 4 C s 173 0.751917 6 C dyz
385 0.752559 12 C dxz 144 0.682424 5 C dyz
Vector 366 Occ=0.000000D+00 E= 3.821614D+00
MO Center= -6.6D-01, -5.0D-02, -4.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.543526 6 C dyz 387 -2.270926 12 C dyz
202 1.465326 7 C dyz 369 1.464052 12 C s
155 -1.450729 6 C s 298 1.307594 9 C dxz
142 1.203199 5 C dxz 358 -1.196782 11 C dyz
171 -1.185559 6 C dxz 327 1.180412 10 C dxz
Vector 367 Occ=0.000000D+00 E= 3.831861D+00
MO Center= -9.5D-01, 1.7D+00, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.700525 7 C s 155 11.122674 6 C s
340 10.951154 11 C s 369 -10.699664 12 C s
311 -8.432372 10 C s 282 8.194249 9 C s
371 6.089330 12 C py 157 -5.452522 6 C py
341 3.947983 11 C px 101 3.623544 4 C s
Vector 368 Occ=0.000000D+00 E= 3.851161D+00
MO Center= -1.6D+00, 9.1D-01, -5.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.189447 12 C dxz 155 2.098710 6 C s
171 1.924763 6 C dxz 369 -1.801927 12 C s
57 -1.746961 2 C dyz 144 1.218408 5 C dyz
173 1.200800 6 C dyz 39 1.118416 2 C s
200 -1.112589 7 C dxz 387 -1.086556 12 C dyz
Vector 369 Occ=0.000000D+00 E= 3.864168D+00
MO Center= -6.2D-01, -2.3D-01, -4.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -20.120128 12 C s 155 20.017143 6 C s
126 -14.953691 5 C s 39 14.814980 2 C s
68 -13.104543 3 C s 97 11.342389 4 C s
157 7.349918 6 C py 127 6.488781 5 C px
282 5.655654 9 C s 340 5.643161 11 C s
Vector 370 Occ=0.000000D+00 E= 3.868753D+00
MO Center= -9.0D-01, -3.3D-01, -6.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.814201 7 C s 156 -4.683105 6 C px
157 4.637031 6 C py 384 -4.130022 12 C dxy
185 -3.504164 7 C px 186 3.495019 7 C py
370 -3.417283 12 C px 340 -3.084506 11 C s
112 2.931054 4 C dxy 450 2.809228 19 H s
Vector 371 Occ=0.000000D+00 E= 3.917054D+00
MO Center= -8.5D-01, -5.6D-01, -5.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.647465 7 C s 155 14.975681 6 C s
369 -11.155800 12 C s 282 9.974847 9 C s
326 -8.010509 10 C dxy 311 -7.788562 10 C s
384 6.764073 12 C dxy 354 6.363319 11 C dxx
297 -6.104620 9 C dxy 440 5.955133 18 H s
Vector 372 Occ=0.000000D+00 E= 3.929321D+00
MO Center= -9.7D-01, 1.3D+00, -4.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.143875 2 C s 369 -11.967868 12 C s
68 -10.171104 3 C s 97 8.807157 4 C s
170 -8.501006 6 C dxy 155 8.177800 6 C s
112 7.692253 4 C dxy 83 7.599975 3 C dxy
40 6.374949 2 C px 140 -6.171916 5 C dxx
Vector 373 Occ=0.000000D+00 E= 3.946897D+00
MO Center= -1.0D+00, 2.2D+00, -7.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.736258 14 H pz 415 0.674974 15 H pz
408 -0.624139 14 H pz 418 -0.531725 15 H pz
80 -0.516363 3 C dyz 109 -0.490392 4 C dyz
86 0.479394 3 C dyz 200 -0.415501 7 C dxz
115 0.380745 4 C dyz 445 0.363093 18 H pz
Vector 374 Occ=0.000000D+00 E= 3.959229D+00
MO Center= -1.4D+00, -1.3D+00, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.839636 6 C pz 445 0.792430 18 H pz
376 -0.704340 12 C pz 448 -0.646192 18 H pz
191 -0.642895 7 C pz 323 0.576069 10 C dyz
435 0.482646 17 H pz 329 -0.477279 10 C dyz
455 0.427084 19 H pz 415 -0.419102 15 H pz
Vector 375 Occ=0.000000D+00 E= 3.989651D+00
MO Center= -1.1D+00, -1.6D+00, -8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.157714 3 C s 97 -1.047954 4 C s
435 0.814226 17 H pz 340 0.754817 11 C s
438 -0.741454 17 H pz 356 0.721597 11 C dxz
455 -0.712293 19 H pz 39 -0.685829 2 C s
350 -0.658033 11 C dxz 112 0.653918 4 C dxy
Vector 376 Occ=0.000000D+00 E= 3.992545D+00
MO Center= -6.4D-01, 2.8D+00, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.758310 14 H pz 408 -0.700732 14 H pz
86 0.601143 3 C dyz 142 -0.602150 5 C dxz
415 -0.598013 15 H pz 425 -0.560689 16 H pz
136 0.537865 5 C dxz 173 -0.531580 6 C dyz
418 0.526788 15 H pz 80 -0.511630 3 C dyz
Vector 377 Occ=0.000000D+00 E= 3.995266D+00
MO Center= -1.7D+00, 1.5D+00, -7.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.650400 3 C s 97 -4.313939 4 C s
112 4.313490 4 C dxy 340 3.368559 11 C s
410 -3.072422 15 H s 83 2.823070 3 C dxy
370 2.545754 12 C px 126 2.306081 5 C s
209 -2.277917 8 Br s 141 -2.173828 5 C dxy
Vector 378 Occ=0.000000D+00 E= 4.010930D+00
MO Center= -8.2D-01, -8.1D-01, -8.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 -0.655416 18 H pz 329 0.632599 10 C dyz
448 0.634235 18 H pz 435 0.521764 17 H pz
438 -0.503044 17 H pz 425 0.493625 16 H pz
455 0.491452 19 H pz 300 -0.478525 9 C dyz
142 0.470585 5 C dxz 428 -0.460959 16 H pz
Vector 379 Occ=0.000000D+00 E= 4.029853D+00
MO Center= -8.6D-01, 5.3D-01, -5.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.206496 12 C s 39 -6.474595 2 C s
155 -5.958229 6 C s 97 -5.832290 4 C s
68 4.322839 3 C s 126 3.772036 5 C s
297 3.577649 9 C dxy 184 3.264300 7 C s
340 -2.891979 11 C s 410 -2.886868 15 H s
Vector 380 Occ=0.000000D+00 E= 4.031513D+00
MO Center= -3.4D-01, 7.6D-01, -3.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 3.995210 12 C s 39 -3.200157 2 C s
97 -2.742125 4 C s 155 -2.605484 6 C s
68 2.278320 3 C s 126 1.736052 5 C s
297 1.675339 9 C dxy 101 1.366904 4 C s
365 -1.360251 12 C s 430 1.295194 17 H s
Vector 381 Occ=0.000000D+00 E= 4.039898D+00
MO Center= -1.7D+00, 8.4D-01, -7.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -5.864482 10 C s 155 5.753410 6 C s
184 -5.017572 7 C s 340 4.345789 11 C s
282 3.701128 9 C s 369 -3.527132 12 C s
126 -3.297390 5 C s 420 -3.200906 16 H s
140 2.977265 5 C dxx 315 2.986307 10 C s
Vector 382 Occ=0.000000D+00 E= 4.053404D+00
MO Center= -8.5D-01, 3.1D-01, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.838575 6 C s 370 -4.411504 12 C px
369 -4.151107 12 C s 156 -3.545540 6 C px
126 -2.504106 5 C s 400 2.356812 14 H s
342 -2.327114 11 C py 83 2.029653 3 C dxy
199 -1.968338 7 C dxy 97 1.915880 4 C s
Vector 383 Occ=0.000000D+00 E= 4.095374D+00
MO Center= -5.3D-01, 3.8D-01, -3.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.588394 5 C s 39 -7.654301 2 C s
97 -7.000370 4 C s 68 5.511281 3 C s
157 -5.281171 6 C py 430 -4.410031 17 H s
122 -4.218525 5 C s 140 -4.122801 5 C dxx
155 -4.043421 6 C s 297 -3.955519 9 C dxy
Vector 384 Occ=0.000000D+00 E= 4.114800D+00
MO Center= -9.3D-01, -1.9D-01, -6.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.745196 11 C s 371 4.052668 12 C py
156 3.985577 6 C px 370 3.930509 12 C px
40 -3.793309 2 C px 450 3.567191 19 H s
354 -3.460734 11 C dxx 10 -2.864445 1 O s
170 2.627129 6 C dxy 430 -2.598553 17 H s
Vector 385 Occ=0.000000D+00 E= 4.132513D+00
MO Center= -1.2D+00, 6.2D-01, -6.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.823906 10 C s 68 9.292291 3 C s
282 -8.718725 9 C s 369 8.095472 12 C s
155 -8.030660 6 C s 184 6.546498 7 C s
39 -5.757996 2 C s 340 -5.595527 11 C s
97 -5.556615 4 C s 64 -4.434746 3 C s
Vector 386 Occ=0.000000D+00 E= 4.151955D+00
MO Center= -9.4D-01, 1.9D-01, -5.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.270934 9 C s 340 11.184284 11 C s
311 -10.133211 10 C s 184 -9.080413 7 C s
369 -7.911007 12 C s 157 -5.027818 6 C py
371 4.992024 12 C py 126 4.776001 5 C s
386 4.050966 12 C dyy 155 3.977877 6 C s
Vector 387 Occ=0.000000D+00 E= 4.181772D+00
MO Center= -7.2D-01, 3.0D-01, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.680935 4 C s 68 -6.557622 3 C s
311 6.038417 10 C s 93 -4.829733 4 C s
39 4.364644 2 C s 340 -4.336666 11 C s
307 -3.975778 10 C s 126 -3.701975 5 C s
114 -3.260367 4 C dyy 410 3.115111 15 H s
Vector 388 Occ=0.000000D+00 E= 4.212924D+00
MO Center= -1.4D+00, -7.0D-02, -7.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 3.968374 10 C s 184 3.419243 7 C s
172 -2.965186 6 C dyy 157 2.934141 6 C py
282 -2.882530 9 C s 340 -2.845211 11 C s
83 -2.424260 3 C dxy 400 -2.400522 14 H s
307 -2.325796 10 C s 156 -2.167240 6 C px
Vector 389 Occ=0.000000D+00 E= 4.232248D+00
MO Center= -9.5D-01, 1.1D-01, -6.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.487614 6 C s 68 7.857754 3 C s
282 7.658193 9 C s 97 -6.209614 4 C s
126 5.399523 5 C s 286 4.396819 9 C s
72 4.315851 3 C s 101 4.216620 4 C s
344 -3.990052 11 C s 340 3.628391 11 C s
Vector 390 Occ=0.000000D+00 E= 4.258794D+00
MO Center= -1.0D+00, 1.9D-01, -5.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.288429 12 C s 184 -6.016407 7 C s
39 -5.008671 2 C s 101 -4.940745 4 C s
155 4.789419 6 C s 340 -4.302438 11 C s
374 -4.042633 12 C px 420 3.982797 16 H s
450 3.944676 19 H s 140 -3.829567 5 C dxx
Vector 391 Occ=0.000000D+00 E= 4.268050D+00
MO Center= -2.0D+00, 1.1D-01, -7.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 5.764798 10 C s 315 -2.665236 10 C s
41 2.573214 2 C py 68 -2.489683 3 C s
283 2.480232 9 C px 101 2.249503 4 C s
186 2.226546 7 C py 313 2.092827 10 C py
369 2.091191 12 C s 371 2.086896 12 C py
Vector 392 Occ=0.000000D+00 E= 4.287142D+00
MO Center= -9.5D-01, 1.4D+00, -5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.378405 6 C s 97 -4.218820 4 C s
184 -3.462478 7 C s 370 -3.012645 12 C px
311 -2.905747 10 C s 126 2.577781 5 C s
450 2.522348 19 H s 186 -2.508685 7 C py
315 -2.351723 10 C s 157 -2.299051 6 C py
Vector 393 Occ=0.000000D+00 E= 4.313983D+00
MO Center= -1.2D+00, 1.4D+00, -6.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.507845 4 C s 369 -4.890806 12 C s
69 -4.562534 3 C px 311 -4.202268 10 C s
155 4.103011 6 C s 98 -3.881916 4 C px
68 -3.654936 3 C s 126 -3.610045 5 C s
283 -3.294737 9 C px 41 -3.104754 2 C py
Vector 394 Occ=0.000000D+00 E= 4.342929D+00
MO Center= -8.6D-01, 6.8D-01, -5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 9.760333 12 C s 155 -8.113833 6 C s
101 -5.080741 4 C s 83 4.044643 3 C dxy
157 3.847096 6 C py 297 -3.851401 9 C dxy
410 -3.833539 15 H s 400 3.719852 14 H s
185 -3.311187 7 C px 112 3.264900 4 C dxy
Vector 395 Occ=0.000000D+00 E= 4.360844D+00
MO Center= -8.6D-01, 6.9D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.500530 2 C py 128 -5.985865 5 C py
69 5.527164 3 C px 98 5.454652 4 C px
283 -4.559035 9 C px 312 -4.544473 10 C px
371 4.371265 12 C py 186 -4.338081 7 C py
342 4.245474 11 C py 157 -4.115885 6 C py
Vector 396 Occ=0.000000D+00 E= 4.385139D+00
MO Center= -8.9D-01, 4.7D-02, -5.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.762751 2 C s 340 -5.429262 11 C s
218 4.410459 8 Br py 157 4.278415 6 C py
371 -4.193389 12 C py 126 -3.211606 5 C s
440 -2.919866 18 H s 155 2.656750 6 C s
101 2.574462 4 C s 215 2.375493 8 Br py
Vector 397 Occ=0.000000D+00 E= 4.391748D+00
MO Center= -1.3D+00, -4.1D-01, -8.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.172146 6 C px 370 9.141481 12 C px
342 7.365878 11 C py 186 -5.615176 7 C py
312 -5.241512 10 C px 126 4.702750 5 C s
184 -4.682020 7 C s 155 -4.602046 6 C s
283 -4.465626 9 C px 371 3.355981 12 C py
Vector 398 Occ=0.000000D+00 E= 4.407386D+00
MO Center= -3.8D-01, 2.3D-01, -3.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 10.310860 12 C px 156 10.156698 6 C px
41 -6.161399 2 C py 128 5.607715 5 C py
186 -5.278210 7 C py 198 4.021781 7 C dxx
98 -3.923526 4 C px 342 3.848365 11 C py
217 -3.552238 8 Br px 39 3.136328 2 C s
Vector 399 Occ=0.000000D+00 E= 4.436433D+00
MO Center= -4.3D-01, 5.1D-01, -4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 7.500239 12 C px 156 7.457446 6 C px
184 4.977454 7 C s 217 4.406007 8 Br px
420 4.251060 16 H s 140 -4.170418 5 C dxx
128 4.089678 5 C py 186 -4.102804 7 C py
342 4.075729 11 C py 172 3.806587 6 C dyy
Vector 400 Occ=0.000000D+00 E= 4.463440D+00
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.628936 8 Br pz 216 21.213417 8 Br pz
255 -14.220615 8 Br fxxz 260 -14.261117 8 Br fyyz
262 -14.274947 8 Br fzzz 265 -10.017402 8 Br fxxz
270 -9.988464 8 Br fyyz 272 -9.970546 8 Br fzzz
222 -9.241326 8 Br pz 225 4.014485 8 Br pz
Vector 401 Occ=0.000000D+00 E= 4.572786D+00
MO Center= -7.5D-01, -4.9D-01, -4.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -7.415157 11 C s 184 7.156250 7 C s
357 6.307280 11 C dyy 307 -6.045501 10 C s
336 5.963084 11 C s 217 5.933414 8 Br px
383 -5.942389 12 C dxx 384 -5.960567 12 C dxy
170 -5.732861 6 C dxy 278 5.517052 9 C s
Vector 402 Occ=0.000000D+00 E= 4.600888D+00
MO Center= -5.3D-01, 1.5D-01, -4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 7.321048 8 Br py 155 -5.971409 6 C s
311 4.601748 10 C s 151 4.410539 6 C s
169 4.213486 6 C dxx 215 3.946155 8 Br py
68 3.773766 3 C s 410 -3.551196 15 H s
101 -3.169671 4 C s 420 3.144664 16 H s
Vector 403 Occ=0.000000D+00 E= 4.614982D+00
MO Center= -3.9D-01, 4.9D-01, -2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 19.465763 8 Br py 215 10.459424 8 Br py
39 -7.955913 2 C s 126 7.226248 5 C s
259 -6.974204 8 Br fyyy 254 -6.927096 8 Br fxxy
261 -6.843869 8 Br fyzz 384 6.607389 12 C dxy
97 -6.494026 4 C s 369 6.184950 12 C s
Vector 404 Occ=0.000000D+00 E= 4.639008D+00
MO Center= 1.6D+00, -4.5D-01, 8.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 38.586730 8 Br py 215 20.776063 8 Br py
254 -13.600928 8 Br fxxy 259 -13.606406 8 Br fyyy
261 -13.638582 8 Br fyzz 269 -10.539351 8 Br fyyy
264 -10.481649 8 Br fxxy 271 -10.523211 8 Br fyzz
221 -9.458975 8 Br py 101 -9.079859 4 C s
Vector 405 Occ=0.000000D+00 E= 4.699929D+00
MO Center= -4.4D-01, 8.3D-01, -2.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.853688 6 C s 384 -5.445888 12 C dxy
68 -4.976370 3 C s 218 4.969816 8 Br py
209 -4.788174 8 Br s 83 4.658541 3 C dxy
97 4.439876 4 C s 170 -4.444710 6 C dxy
151 -3.952322 6 C s 56 -3.918156 2 C dyy
Vector 406 Occ=0.000000D+00 E= 4.734294D+00
MO Center= -8.8D-01, 2.4D-01, -6.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.580804 3 C s 126 3.484567 5 C s
170 3.501079 6 C dxy 217 -2.736319 8 Br px
209 -2.467127 8 Br s 143 -2.360079 5 C dyy
56 2.254635 2 C dyy 155 -2.238122 6 C s
64 -2.141031 3 C s 383 -2.046164 12 C dxx
Vector 407 Occ=0.000000D+00 E= 4.798816D+00
MO Center= -1.7D-02, -6.7D-01, -1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.444323 8 Br px 210 -9.335021 8 Br s
282 8.160997 9 C s 214 7.809942 8 Br px
369 -6.670271 12 C s 189 6.286254 7 C px
209 -5.474649 8 Br s 253 -5.422337 8 Br fxxx
258 -5.260467 8 Br fxzz 185 5.124842 7 C px
Vector 408 Occ=0.000000D+00 E= 4.866493D+00
MO Center= -2.7D-01, 6.3D-01, -1.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.726080 8 Br px 214 9.554121 8 Br px
210 -8.629683 8 Br s 253 -6.515426 8 Br fxxx
258 -6.248335 8 Br fxzz 256 -6.127780 8 Br fxyy
189 5.334135 7 C px 268 -4.997694 8 Br fxzz
209 -4.933861 8 Br s 266 -4.793460 8 Br fxyy
Vector 409 Occ=0.000000D+00 E= 4.909914D+00
MO Center= -4.6D-02, -3.5D-01, -2.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.227526 8 Br px 210 -6.357314 8 Br s
214 5.482434 8 Br px 189 4.238461 7 C px
253 -3.978090 8 Br fxxx 209 -3.804204 8 Br s
258 -3.701203 8 Br fxzz 256 -3.558155 8 Br fxyy
155 2.982062 6 C s 266 -2.812967 8 Br fxyy
Vector 410 Occ=0.000000D+00 E= 5.032212D+00
MO Center= -3.6D+00, 1.4D+00, -1.1D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.592610 1 O pz 46 -1.291497 2 C pz
5 -1.270265 1 O pz 13 -1.148854 1 O pz
376 1.138990 12 C pz 17 0.673982 1 O pz
75 0.577066 3 C pz 42 0.416420 2 C pz
162 -0.385327 6 C pz 372 -0.378990 12 C pz
Vector 411 Occ=0.000000D+00 E= 5.049480D+00
MO Center= 1.3D+00, -1.4D+00, 5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.986104 8 Br px 214 22.282207 8 Br px
256 -13.726370 8 Br fxyy 258 -13.784174 8 Br fxzz
253 -13.429157 8 Br fxxx 266 -11.794868 8 Br fxyy
268 -11.819220 8 Br fxzz 209 11.432844 8 Br s
263 -11.082714 8 Br fxxx 220 -10.499520 8 Br px
Vector 412 Occ=0.000000D+00 E= 5.094194D+00
MO Center= -6.5D-01, 1.1D+00, -4.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.649224 8 Br px 214 6.334345 8 Br px
256 -3.986286 8 Br fxyy 189 3.821182 7 C px
258 -3.835013 8 Br fxzz 253 -3.698363 8 Br fxxx
209 3.481105 8 Br s 268 -3.418328 8 Br fxzz
263 -3.168884 8 Br fxxx 266 -3.181953 8 Br fxyy
Vector 413 Occ=0.000000D+00 E= 5.136609D+00
MO Center= -8.2D-01, 2.2D-02, -5.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.253773 8 Br px 214 9.408817 8 Br px
209 8.698984 8 Br s 258 -5.834300 8 Br fxzz
256 -5.701395 8 Br fxyy 189 5.608962 7 C px
253 -5.580461 8 Br fxxx 266 -5.331345 8 Br fxyy
263 -5.265372 8 Br fxxx 268 -5.174695 8 Br fxzz
Vector 414 Occ=0.000000D+00 E= 5.188267D+00
MO Center= -1.3D-01, 2.3D+00, -3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.269015 5 C dxx 114 -4.026739 4 C dyy
112 -3.795152 4 C dxy 410 3.758080 15 H s
83 -3.444975 3 C dxy 420 -3.008827 16 H s
93 -2.918534 4 C s 122 2.661114 5 C s
217 2.672180 8 Br px 369 2.665820 12 C s
Vector 415 Occ=0.000000D+00 E= 5.193991D+00
MO Center= -9.1D-01, 5.1D-02, -6.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 2.730251 6 C py 384 -2.182282 12 C dxy
124 2.053268 5 C py 157 2.049155 6 C py
170 2.052601 6 C dxy 354 -1.963802 11 C dxx
315 -1.952412 10 C s 182 1.925902 7 C py
367 1.931283 12 C py 39 1.829152 2 C s
Vector 416 Occ=0.000000D+00 E= 5.212224D+00
MO Center= -4.8D-01, -1.3D+00, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.135712 8 Br px 214 8.804453 8 Br px
209 8.532561 8 Br s 184 5.505917 7 C s
256 -5.254111 8 Br fxyy 258 -5.219454 8 Br fxzz
253 -4.928336 8 Br fxxx 268 -4.784786 8 Br fxzz
266 -4.759149 8 Br fxyy 263 -4.441352 8 Br fxxx
Vector 417 Occ=0.000000D+00 E= 5.324124D+00
MO Center= -8.6D-01, 7.3D-01, -5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -5.536446 12 C s 155 5.097215 6 C s
169 -4.076673 6 C dxx 383 3.989003 12 C dxx
209 -3.531002 8 Br s 54 -3.310195 2 C dxy
282 3.281267 9 C s 184 -3.230985 7 C s
172 3.162554 6 C dyy 141 -3.125579 5 C dxy
Vector 418 Occ=0.000000D+00 E= 5.330703D+00
MO Center= -9.0D-01, -2.3D-01, -5.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.224423 6 C dxy 384 6.222427 12 C dxy
39 -4.796274 2 C s 126 4.279430 5 C s
68 3.441098 3 C s 184 -3.420143 7 C s
97 -3.397611 4 C s 340 3.290780 11 C s
338 -2.950504 11 C py 182 2.835742 7 C py
Vector 419 Occ=0.000000D+00 E= 5.764762D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.738074 12 C py 340 4.826168 11 C s
39 -4.597793 2 C s 40 -4.539560 2 C px
369 4.386165 12 C s 68 3.404793 3 C s
157 -3.222994 6 C py 384 3.015212 12 C dxy
155 -2.950536 6 C s 286 2.628882 9 C s
Vector 420 Occ=0.000000D+00 E= 6.197284D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.809485 6 C s 370 -4.673365 12 C px
68 -4.326427 3 C s 384 -3.557746 12 C dxy
56 -3.109274 2 C dyy 83 3.062770 3 C dxy
369 -3.016808 12 C s 156 -2.805008 6 C px
41 2.710364 2 C py 97 2.660365 4 C s
Vector 421 Occ=0.000000D+00 E= 6.882221D+00
MO Center= -3.6D+00, 1.4D+00, -1.1D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.986962 1 O dyz 28 -1.215405 1 O dyz
57 0.571151 2 C dyz 84 0.258075 3 C dxz
398 0.255512 13 H pz 387 0.246570 12 C dyz
13 -0.231185 1 O pz 385 -0.204531 12 C dxz
101 0.202998 4 C s 370 0.195046 12 C px
Vector 422 Occ=0.000000D+00 E= 6.944787D+00
MO Center= -3.6D+00, 1.4D+00, -1.1D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.003684 1 O dxz 26 -1.333953 1 O dxz
55 -0.785731 2 C dxz 387 0.338413 12 C dyz
13 -0.332481 1 O pz 385 0.302154 12 C dxz
86 -0.260014 3 C dyz 84 0.210668 3 C dxz
358 0.192704 11 C dyz 376 -0.174957 12 C pz
Vector 423 Occ=0.000000D+00 E= 7.289670D+00
MO Center= -3.6D+00, 1.4D+00, -1.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.095196 1 O s 369 -3.071160 12 C s
315 -2.836369 10 C s 54 2.803022 2 C dxy
101 -2.785550 4 C s 72 -2.520954 3 C s
286 -2.465796 9 C s 43 2.437026 2 C s
12 2.361993 1 O py 35 -2.080481 2 C s
Vector 424 Occ=0.000000D+00 E= 7.391811D+00
MO Center= -3.6D+00, 1.4D+00, -1.1D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.401598 1 O s 155 4.053001 6 C s
68 -3.799311 3 C s 40 3.475063 2 C px
369 -3.003020 12 C s 35 -2.537836 2 C s
64 2.200871 3 C s 39 2.174756 2 C s
97 2.167658 4 C s 370 -2.092646 12 C px
Vector 425 Occ=0.000000D+00 E= 7.498916D+00
MO Center= -3.7D+00, 1.4D+00, -1.1D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.382498 3 C s 11 -2.566439 1 O px
40 -2.543498 2 C px 370 2.162439 12 C px
155 -2.111296 6 C s 41 -2.055900 2 C py
53 1.903061 2 C dxx 44 -1.865591 2 C px
390 -1.771364 13 H s 10 -1.630216 1 O s
Vector 426 Occ=0.000000D+00 E= 8.567878D+00
MO Center= -9.0D-01, 1.7D-01, -5.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 2.831306 12 C s 209 2.685637 8 Br s
151 2.626875 6 C s 336 2.525832 11 C s
278 2.359712 9 C s 307 2.288384 10 C s
64 2.275601 3 C s 122 2.212978 5 C s
93 1.902456 4 C s 369 1.886044 12 C s
Vector 427 Occ=0.000000D+00 E= 8.624473D+00
MO Center= -8.7D-01, 4.9D-01, -6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.416575 3 C s 93 3.123549 4 C s
278 -3.091263 9 C s 307 -2.953878 10 C s
97 2.270385 4 C s 39 2.195693 2 C s
68 2.159604 3 C s 122 2.129983 5 C s
336 -2.050918 11 C s 311 -2.003974 10 C s
Vector 428 Occ=0.000000D+00 E= 8.691427D+00
MO Center= -7.5D-01, 3.1D-01, -4.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.382236 7 C s 151 -3.295407 6 C s
39 3.253142 2 C s 180 -2.828161 7 C s
35 2.679239 2 C s 122 -2.559273 5 C s
189 -2.530475 7 C px 336 2.391281 11 C s
340 2.081991 11 C s 126 -1.987707 5 C s
Vector 429 Occ=0.000000D+00 E= 8.714372D+00
MO Center= -8.7D-01, 2.9D-01, -5.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 3.925617 12 C s 151 3.298374 6 C s
93 -2.776650 4 C s 278 -2.482730 9 C s
307 -2.460414 10 C s 369 2.367648 12 C s
311 -2.041657 10 C s 155 1.987576 6 C s
64 -1.943134 3 C s 97 -1.914059 4 C s
Vector 430 Occ=0.000000D+00 E= 8.764642D+00
MO Center= -8.0D-01, 2.7D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.927460 7 C s 122 -2.843799 5 C s
35 2.811391 2 C s 336 -2.748692 11 C s
184 2.231369 7 C s 39 2.182658 2 C s
278 2.043723 9 C s 64 1.884311 3 C s
97 -1.716707 4 C s 340 -1.685846 11 C s
Vector 431 Occ=0.000000D+00 E= 8.894761D+00
MO Center= -8.5D-01, 3.3D-01, -5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.012698 2 C s 126 3.889420 5 C s
184 -3.887749 7 C s 340 -3.905136 11 C s
336 -2.815230 11 C s 122 2.778833 5 C s
282 2.719211 9 C s 68 -2.577887 3 C s
35 2.373939 2 C s 180 -2.190899 7 C s
Vector 432 Occ=0.000000D+00 E= 8.929704D+00
MO Center= -8.4D-01, 2.8D-01, -5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.317452 10 C s 155 4.941492 6 C s
369 -4.926986 12 C s 101 4.478019 4 C s
311 4.130319 10 C s 97 -3.961009 4 C s
68 3.705332 3 C s 282 -3.599325 9 C s
130 3.449541 5 C s 344 -2.763194 11 C s
Vector 433 Occ=0.000000D+00 E= 8.967592D+00
MO Center= -7.8D-01, 2.5D-01, -4.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.865781 7 C s 39 5.126419 2 C s
282 -4.005782 9 C s 68 -3.792337 3 C s
126 3.805046 5 C s 369 -3.619864 12 C s
155 -3.585601 6 C s 340 3.381649 11 C s
101 3.292051 4 C s 374 2.892524 12 C px
Vector 434 Occ=0.000000D+00 E= 8.995523D+00
MO Center= -8.2D-01, 3.2D-01, -6.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.471833 4 C s 311 5.468695 10 C s
282 -4.271832 9 C s 68 -4.226904 3 C s
126 -3.662023 5 C s 340 -3.529685 11 C s
374 -2.633081 12 C px 307 2.522624 10 C s
93 2.484196 4 C s 286 -2.145792 9 C s
Vector 435 Occ=0.000000D+00 E= 9.111241D+00
MO Center= -8.2D-01, 3.2D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.390133 6 C s 369 -9.282945 12 C s
39 6.288959 2 C s 184 -6.308598 7 C s
126 -5.934428 5 C s 340 5.695367 11 C s
68 -5.626218 3 C s 97 5.265616 4 C s
311 -5.110804 10 C s 282 4.873580 9 C s
Vector 436 Occ=0.000000D+00 E= 1.020741D+01
MO Center= 2.3D+00, -9.4D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.450896 8 Br s 206 38.824310 8 Br s
209 34.102429 8 Br s 208 -20.306112 8 Br s
241 -18.185635 8 Br dxx 244 -17.382583 8 Br dyy
246 -17.299653 8 Br dzz 238 -13.502867 8 Br dyy
240 -13.527644 8 Br dzz 235 -13.028341 8 Br dxx
Vector 437 Occ=0.000000D+00 E= 1.781197D+01
MO Center= -3.6D+00, 1.4D+00, -1.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.579276 1 O s 10 7.037175 1 O s
18 -3.330329 1 O dxx 23 -3.329707 1 O dzz
21 -3.307797 1 O dyy 39 3.129682 2 C s
14 -2.834290 1 O s 24 -2.832470 1 O dxx
27 -2.841683 1 O dyy 29 -2.831292 1 O dzz
Vector 438 Occ=0.000000D+00 E= 3.453508D+01
MO Center= -8.6D-01, 1.4D-01, -5.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.742532 7 C s 336 2.645662 11 C s
311 2.558789 10 C s 122 2.329147 5 C s
278 2.321672 9 C s 39 2.244286 2 C s
126 2.197162 5 C s 307 2.111288 10 C s
340 2.067366 11 C s 64 2.054827 3 C s
Vector 439 Occ=0.000000D+00 E= 3.523699D+01
MO Center= -8.0D-01, 5.3D-01, -6.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.700299 4 C s 93 3.314269 4 C s
64 3.020848 3 C s 307 -2.983554 10 C s
278 -2.901576 9 C s 311 -2.883237 10 C s
89 -2.454788 4 C s 68 2.187986 3 C s
282 -2.180660 9 C s 303 2.129862 10 C s
Vector 440 Occ=0.000000D+00 E= 3.583000D+01
MO Center= -9.8D-01, 1.8D-01, -6.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.671515 12 C s 282 5.489543 9 C s
101 -5.114149 4 C s 39 -4.631907 2 C s
97 4.221230 4 C s 340 -3.921403 11 C s
344 3.488627 11 C s 315 3.246613 10 C s
155 -3.060728 6 C s 278 3.006342 9 C s
Vector 441 Occ=0.000000D+00 E= 3.587305D+01
MO Center= -6.6D-01, 9.1D-01, -4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.976230 5 C s 155 5.704349 6 C s
68 5.485219 3 C s 184 -5.475940 7 C s
315 -5.322059 10 C s 39 -4.171466 2 C s
72 -3.938749 3 C s 130 3.821002 5 C s
374 -3.538428 12 C px 311 3.403704 10 C s
Vector 442 Occ=0.000000D+00 E= 3.595878D+01
MO Center= -9.1D-01, 1.8D-01, -6.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.771430 10 C s 282 -4.441634 9 C s
68 -4.182996 3 C s 97 3.996050 4 C s
307 3.000218 10 C s 64 -2.928139 3 C s
278 -2.729702 9 C s 93 2.559276 4 C s
303 -2.412021 10 C s 60 2.346947 3 C s
Vector 443 Occ=0.000000D+00 E= 3.619246D+01
MO Center= -1.2D+00, 1.6D-02, -6.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.377773 11 C s 126 -4.214848 5 C s
336 3.909067 11 C s 97 3.799785 4 C s
311 -3.637362 10 C s 315 3.211442 10 C s
332 -2.969378 11 C s 101 -2.797145 4 C s
122 -2.691991 5 C s 354 -2.517644 11 C dxx
Vector 444 Occ=0.000000D+00 E= 3.629410D+01
MO Center= -8.6D-01, 4.5D-01, -4.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.101362 7 C s 151 4.435445 6 C s
39 -4.319478 2 C s 35 -3.491760 2 C s
101 3.260968 4 C s 282 -3.082827 9 C s
365 -2.927635 12 C s 147 -2.627829 6 C s
31 2.510903 2 C s 180 2.312654 7 C s
Vector 445 Occ=0.000000D+00 E= 3.648978D+01
MO Center= -8.8D-01, 3.0D-01, -5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.790553 12 C s 151 4.013826 6 C s
374 -3.396070 12 C px 369 3.185129 12 C s
361 -3.023733 12 C s 101 -2.942684 4 C s
315 -2.767892 10 C s 155 2.725505 6 C s
147 -2.611148 6 C s 286 -2.589762 9 C s
Vector 446 Occ=0.000000D+00 E= 3.664489D+01
MO Center= -1.9D-01, -1.4D-01, -2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.845277 7 C s 371 4.033156 12 C py
157 -3.984668 6 C py 176 -3.473113 7 C s
198 -3.480640 7 C dxx 122 -3.192270 5 C s
170 3.049546 6 C dxy 184 3.015480 7 C s
35 2.796956 2 C s 336 -2.709770 11 C s
Vector 447 Occ=0.000000D+00 E= 3.705353D+01
MO Center= -9.9D-01, 4.9D-01, -5.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -5.572891 12 C s 39 5.519745 2 C s
155 5.202360 6 C s 184 -5.147141 7 C s
340 4.470910 11 C s 126 -3.478749 5 C s
35 3.339661 2 C s 282 3.303136 9 C s
311 -3.302544 10 C s 68 -3.271480 3 C s
Vector 448 Occ=0.000000D+00 E= 6.774478D+01
MO Center= -3.7D+00, 1.4D+00, -1.1D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.248683 1 O s 6 5.236080 1 O s
2 -4.391439 1 O s 39 3.514539 2 C s
14 -3.095690 1 O s 369 -3.064021 12 C s
1 2.724117 1 O s 24 -2.656760 1 O dxx
40 2.669878 2 C px 27 -2.643345 1 O dyy
Vector 449 Occ=0.000000D+00 E= 7.822939D+01
MO Center= 2.5D+00, -9.7D-01, 1.3D-01, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.032851 8 Br s 229 -16.000602 8 Br dxx
232 -15.994609 8 Br dyy 234 -15.994501 8 Br dzz
205 15.445656 8 Br s 208 13.242683 8 Br s
207 5.777987 8 Br s 238 -4.164909 8 Br dyy
240 -4.165791 8 Br dzz 235 -4.127175 8 Br dxx
center of mass
--------------
x = 0.28709442 y = -0.11728210 z = 0.01571478
moments of inertia (a.u.)
------------------
1927.572932054009 1146.437704806229 -158.167764484078
1146.437704806229 3427.188771155270 48.434937072392
-158.167764484078 48.434937072392 5339.029201106025
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.740812 -0.370406 -0.370406 -0.000000
1 0 1 0 0.595525 0.297762 0.297762 -0.000000
1 0 0 1 -0.031294 -0.015647 -0.015647 0.000000
2 2 0 0 -57.673581 -866.135655 -866.135655 1674.597730
2 1 1 0 -3.386807 270.288637 270.288637 -543.964082
2 1 0 1 0.115529 -38.015894 -38.015894 76.147316
2 0 2 0 -50.142746 -546.951080 -546.951080 1043.759414
2 0 1 1 0.048273 11.066975 11.066975 -22.085676
2 0 0 2 -64.672973 -34.220754 -34.220754 3.768534
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.857003 2.701959 -0.214339 0.000287 0.001241 -0.000186
2 C -4.265981 2.803551 -0.160652 0.004751 -0.030427 -0.000013
3 C -3.077192 5.153274 -0.141604 0.009885 0.011817 0.000410
4 C -0.458580 5.268774 -0.076219 -0.020597 0.018583 -0.000932
5 C 0.958847 3.042583 -0.008340 -0.004959 -0.018847 0.000251
6 C -0.199952 0.626606 -0.032699 -0.016397 -0.012786 -0.000675
7 C 1.149596 -1.693505 0.023426 0.013035 0.022438 0.001028
8 Br 4.743628 -1.834857 0.251006 -0.001400 -0.003931 0.000377
9 C -0.103444 -4.020136 -0.073668 -0.021297 -0.011980 -0.001111
10 C -2.721716 -4.095196 -0.199070 0.020856 -0.016806 0.000511
11 C -4.089897 -1.845836 -0.208160 0.006002 0.018345 0.000868
12 C -2.875029 0.526696 -0.131153 0.012955 0.013549 0.000506
13 H -7.518596 4.412672 -0.170346 -0.003697 0.009091 0.000509
14 H -4.156358 6.896962 -0.186673 0.002345 0.003280 -0.000086
15 H 0.496544 7.087843 -0.078770 0.001543 0.004278 -0.000261
16 H 3.004607 3.226151 0.045706 0.005024 0.004563 -0.000096
17 H 0.951892 -5.782759 -0.053372 -0.000195 -0.005918 -0.000340
18 H -3.705564 -5.895840 -0.285752 -0.002197 -0.003657 -0.000418
19 H -6.143367 -1.941570 -0.292460 -0.005944 -0.002832 -0.000342
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.27 | 450.20 |
----------------------------------------
| WALL | 0.27 | 450.48 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -3034.88051893 0.0D+00 0.01917 0.00504 0.00000 0.00000 6468.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.37246 0.00299
2 Stretch 1 13 0.97089 0.00982
3 Stretch 2 3 1.39353 0.01366
4 Stretch 2 12 1.41199 0.00018
5 Stretch 3 4 1.38749 -0.01731
6 Stretch 3 14 1.08540 0.00156
7 Stretch 4 5 1.39703 0.01776
8 Stretch 4 15 1.08723 0.00450
9 Stretch 5 6 1.41799 0.00449
10 Stretch 5 16 1.08730 0.00541
11 Stretch 6 7 1.42066 0.00441
12 Stretch 6 12 1.41753 -0.01101
13 Stretch 7 8 1.90716 -0.00122
14 Stretch 7 9 1.39935 0.01917
15 Stretch 9 10 1.38769 -0.01705
16 Stretch 9 17 1.08720 0.00497
17 Stretch 10 11 1.39322 0.01702
18 Stretch 10 18 1.08679 0.00428
19 Stretch 11 12 1.41110 0.00234
20 Stretch 11 19 1.08874 0.00608
21 Bend 1 2 3 119.08361 -0.00898
22 Bend 1 2 12 119.18198 0.00521
23 Bend 2 1 13 108.85799 0.00016
24 Bend 2 3 4 119.36261 -0.00200
25 Bend 2 3 14 121.39058 0.00302
26 Bend 2 12 6 119.28525 0.00299
27 Bend 2 12 11 121.42571 -0.00182
28 Bend 3 2 12 121.73429 0.00378
29 Bend 3 4 5 119.98079 -0.00422
30 Bend 3 4 15 120.21533 0.00177
31 Bend 4 3 14 119.24604 -0.00102
32 Bend 4 5 6 121.86164 0.00280
33 Bend 4 5 16 117.38121 -0.00363
34 Bend 5 4 15 119.80387 0.00246
35 Bend 5 6 7 124.16705 0.00020
36 Bend 5 6 12 117.76315 -0.00335
37 Bend 6 5 16 120.75444 0.00083
38 Bend 6 7 8 122.44670 0.00430
39 Bend 6 7 9 121.42635 -0.00102
40 Bend 6 12 11 119.28851 -0.00118
41 Bend 7 6 12 118.06913 0.00315
42 Bend 7 9 10 120.00352 -0.00228
43 Bend 7 9 17 120.73559 0.00289
44 Bend 8 7 9 116.12619 -0.00328
45 Bend 9 10 11 119.64146 -0.00288
46 Bend 9 10 18 120.35956 0.00154
47 Bend 10 9 17 119.26088 -0.00061
48 Bend 10 11 12 121.55326 0.00419
49 Bend 10 11 19 118.62375 -0.00349
50 Bend 11 10 18 119.99884 0.00134
51 Bend 12 11 19 119.82108 -0.00071
52 Torsion 1 2 3 4 179.72032 -0.00000
53 Torsion 1 2 3 14 -0.60131 -0.00008
54 Torsion 1 2 12 6 -178.94507 0.00024
55 Torsion 1 2 12 11 1.32202 0.00022
56 Torsion 2 3 4 5 -0.54835 -0.00006
57 Torsion 2 3 4 15 179.41368 -0.00005
58 Torsion 2 12 6 5 -0.97543 -0.00008
59 Torsion 2 12 6 7 179.31021 -0.00009
60 Torsion 2 12 11 10 179.49450 -0.00006
61 Torsion 2 12 11 19 0.00424 0.00009
62 Torsion 3 2 1 13 -2.04308 -0.00011
63 Torsion 3 2 12 6 1.18063 0.00021
64 Torsion 3 2 12 11 -178.55229 0.00020
65 Torsion 3 4 5 6 0.72960 0.00015
66 Torsion 3 4 5 16 -179.86533 0.00005
67 Torsion 4 3 2 12 -0.40525 0.00004
68 Torsion 4 5 6 7 179.74282 0.00002
69 Torsion 4 5 6 12 0.04744 -0.00001
70 Torsion 5 4 3 14 179.76632 -0.00000
71 Torsion 5 6 7 8 2.08580 0.00031
72 Torsion 5 6 7 9 -178.24333 0.00022
73 Torsion 5 6 12 11 178.76326 -0.00007
74 Torsion 6 5 4 15 -179.23259 0.00014
75 Torsion 6 7 9 10 -0.74117 -0.00003
76 Torsion 6 7 9 17 179.21903 -0.00005
77 Torsion 6 12 11 10 -0.23840 -0.00008
78 Torsion 6 12 11 19 -179.72866 0.00007
79 Torsion 7 6 5 16 0.35755 0.00014
80 Torsion 7 6 12 11 -0.95110 -0.00008
81 Torsion 7 9 10 11 -0.48501 0.00000
82 Torsion 7 9 10 18 179.64900 0.00001
83 Torsion 8 7 6 12 -178.21968 0.00031
84 Torsion 8 7 9 10 178.94948 -0.00009
85 Torsion 8 7 9 17 -1.09033 -0.00011
86 Torsion 9 7 6 12 1.45119 0.00023
87 Torsion 9 10 11 12 0.97775 0.00019
88 Torsion 9 10 11 19 -179.52607 0.00006
89 Torsion 11 10 9 17 179.55421 0.00002
90 Torsion 12 2 1 13 178.07925 -0.00015
91 Torsion 12 2 3 14 179.27312 -0.00004
92 Torsion 12 6 5 16 -179.33783 0.00012
93 Torsion 12 11 10 18 -179.15576 0.00019
94 Torsion 14 3 4 15 -0.27165 0.00001
95 Torsion 15 4 5 16 0.17248 0.00004
96 Torsion 17 9 10 18 -0.31179 0.00003
97 Torsion 18 10 11 19 0.34042 0.00006
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40065E-07
Largest S eigenvalue : 9.97699E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.40D-07 2.08D-07 3.81D-07 7.97D-07 1.84D-06 2.29D-06 3.35D-06 7.72D-06
8.41D-06 9.98D-06
!! nbf/nmo/basis-name mismatch
nbf= 458 nbf_file= 458
nmo= 448 nmo_file= 449
basis="ao basis" basis_file="ao basis"
Either an incorrect movecs file was specified, or linear dependence has changed,
or the basis name was changed.
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Load of old vectors failed. Forcing atomic density guess
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -3027.41374214
Non-variational initial energy
------------------------------
Total energy = -3035.587268
1-e energy = -5993.812919
2-e energy = 2054.188523
HOMO = -0.234374
LUMO = -0.051238
Time after variat. SCF: 6626.6
Time prior to 1st pass: 6626.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.7122662836 -3.94D+03 3.57D-03 3.74D+00 6798.6
d= 0,ls=0.0,diis 2 -3034.7624278710 -5.02D-02 2.20D-03 1.14D+00 6970.6
d= 0,ls=0.0,diis 3 -3034.7463001149 1.61D-02 1.21D-03 1.13D+00 7142.4
d= 0,ls=0.0,diis 4 -3034.8786482226 -1.32D-01 3.06D-04 4.70D-02 7321.2
d= 0,ls=0.0,diis 5 -3034.8840028727 -5.35D-03 1.14D-04 7.50D-03 7502.9
Resetting Diis
d= 0,ls=0.0,diis 6 -3034.8848972093 -8.94D-04 3.26D-05 5.42D-04 7730.8
d= 0,ls=0.0,diis 7 -3034.8849588381 -6.16D-05 2.54D-05 7.22D-05 7912.4
d= 0,ls=0.0,diis 8 -3034.8849358632 2.30D-05 1.75D-05 2.48D-04 8091.1
d= 0,ls=0.0,diis 9 -3034.8849673580 -3.15D-05 2.21D-06 2.82D-06 8270.0
d= 0,ls=0.0,diis 10 -3034.8849676994 -3.41D-07 6.10D-07 2.26D-07 8448.8
Total DFT energy = -3034.884967699375
One electron energy = -6002.700609996799
Coulomb energy = 2220.684489621144
Exchange-Corr. energy = -156.905975272035
Nuclear repulsion energy = 904.037127948316
Numeric. integr. density = 110.000006001737
Total iterative time = 1822.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828854D+02
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251719D+01
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973497 8 Br s 206 -0.051384 8 Br s
209 -0.047578 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026678 8 Br dzz
207 -0.025819 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633446D+01
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.997527 8 Br px 213 0.062308 8 Br pz
212 -0.046985 8 Br py
Vector 4 Occ=2.000000D+00 E=-5.633103D+01
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.998104 8 Br pz 211 -0.062882 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633085D+01
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999082 8 Br py 211 0.046157 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917644D+01
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552716 1 O s 2 0.463205 1 O s
10 0.040230 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025458D+01
MO Center= -2.3D+00, 1.5D+00, -8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452596 2 C s
39 0.045094 2 C s 35 0.039734 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023833D+01
MO Center= 6.0D-01, -8.8D-01, 9.2D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565287 7 C s 176 0.452524 7 C s
184 0.043544 7 C s 180 0.036631 7 C s
198 -0.029280 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020616D+01
MO Center= -1.0D-01, 3.5D-01, -1.8D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564841 6 C s 147 0.452119 6 C s
151 0.043948 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020016D+01
MO Center= -1.5D+00, 2.8D-01, -7.0D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564752 12 C s 361 0.452039 12 C s
365 0.043352 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019296D+01
MO Center= -6.4D-02, -2.1D+00, -3.9D-02, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564163 9 C s 274 0.451921 9 C s
282 0.041592 9 C s 278 0.039713 9 C s
302 0.033296 10 C s 303 0.026765 10 C s
Vector 12 Occ=2.000000D+00 E=-1.018998D+01
MO Center= -2.4D-01, 2.8D+00, -3.7D-02, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559168 4 C s 89 0.448011 4 C s
59 0.080042 3 C s 60 0.064208 3 C s
97 0.047467 4 C s 93 0.035738 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018853D+01
MO Center= -1.5D+00, -2.1D+00, -1.0D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.551680 10 C s 303 0.441997 10 C s
331 0.118083 11 C s 332 0.094669 11 C s
311 0.050679 10 C s 307 0.035774 10 C s
273 -0.032934 9 C s 274 -0.026269 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018811D+01
MO Center= -1.6D+00, 2.7D+00, -7.3D-02, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.559457 3 C s 60 0.448094 3 C s
88 -0.080088 4 C s 89 -0.064078 4 C s
68 0.041136 3 C s 64 0.040582 3 C s
155 0.027574 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018692D+01
MO Center= -2.2D+00, -1.0D+00, -1.1D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.552593 11 C s 332 0.442549 11 C s
302 -0.118108 10 C s 303 -0.094528 10 C s
336 0.040548 11 C s 340 0.035330 11 C s
184 0.028928 7 C s 39 0.025069 2 C s
Vector 16 Occ=2.000000D+00 E=-1.017965D+01
MO Center= 5.4D-01, 1.6D+00, -2.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564871 5 C s 118 0.452360 5 C s
122 0.042971 5 C s 126 0.031226 5 C s
184 0.030858 7 C s 39 0.030522 2 C s
157 0.029030 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701994D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943169 8 Br s 208 0.063569 8 Br s
209 -0.025748 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530849D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.027970 8 Br px 217 0.108631 8 Br px
216 0.063918 8 Br pz 210 -0.053824 8 Br s
215 -0.046538 8 Br py 189 0.044557 7 C px
256 -0.038511 8 Br fxyy 258 -0.038573 8 Br fxzz
253 -0.036269 8 Br fxxx 223 0.034145 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.519718D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.005444 8 Br pz 219 0.065254 8 Br pz
214 -0.063172 8 Br px 222 0.035930 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.519287D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013070 8 Br py 218 0.077345 8 Br py
214 0.044864 8 Br px 221 0.032183 8 Br py
259 -0.028173 8 Br fyyy 261 -0.028125 8 Br fyzz
254 -0.026678 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645837D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.958001 8 Br dxx 234 -0.491985 8 Br dzz
232 -0.466456 8 Br dyy 231 0.179794 8 Br dxz
230 -0.120098 8 Br dxy 235 0.082496 8 Br dxx
240 -0.044720 8 Br dzz 238 -0.042547 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.642662D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.659804 8 Br dxz 237 0.143531 8 Br dxz
229 -0.103987 8 Br dxx 234 0.103180 8 Br dzz
233 -0.076726 8 Br dyz
Vector 23 Occ=2.000000D+00 E=-2.642340D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.665023 8 Br dxy 236 0.144429 8 Br dxy
233 0.102344 8 Br dyz 232 -0.072804 8 Br dyy
229 0.068306 8 Br dxx 231 0.034519 8 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.633430D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.829156 8 Br dyy 234 -0.812571 8 Br dzz
233 -0.306571 8 Br dyz 230 0.095330 8 Br dxy
231 0.085208 8 Br dxz 238 0.070904 8 Br dyy
240 -0.069322 8 Br dzz 239 -0.026157 8 Br dyz
Vector 25 Occ=2.000000D+00 E=-2.633429D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.641984 8 Br dyz 232 0.157516 8 Br dyy
234 -0.149145 8 Br dzz 239 0.140098 8 Br dyz
231 0.092091 8 Br dxz 230 -0.087570 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.083513D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.505909 1 O s 10 0.357440 1 O s
2 -0.172230 1 O s 35 0.138223 2 C s
39 0.127233 2 C s 1 -0.111624 1 O s
155 0.103459 6 C s 40 0.089837 2 C px
389 0.089876 13 H s 68 -0.085109 3 C s
Vector 27 Occ=2.000000D+00 E=-8.957138D-01
MO Center= -5.4D-01, -3.2D-02, -3.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.237119 6 C s 365 0.205857 12 C s
180 0.199871 7 C s 278 0.152139 9 C s
336 0.140164 11 C s 122 0.134214 5 C s
307 0.128853 10 C s 207 0.117309 8 Br s
35 0.104503 2 C s 369 0.104049 12 C s
Vector 28 Occ=2.000000D+00 E=-8.437678D-01
MO Center= -4.5D-01, 6.1D-01, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.206586 3 C s 93 0.207470 4 C s
207 -0.183355 8 Br s 278 -0.181664 9 C s
180 -0.180696 7 C s 35 0.166069 2 C s
122 0.142167 5 C s 209 -0.131655 8 Br s
307 -0.130033 10 C s 68 0.087352 3 C s
Vector 29 Occ=2.000000D+00 E=-8.155093D-01
MO Center= 5.5D-02, -6.1D-01, -6.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.354034 8 Br s 209 0.256129 8 Br s
336 -0.230467 11 C s 307 -0.179936 10 C s
365 -0.160776 12 C s 180 0.142111 7 C s
208 0.132642 8 Br s 122 0.129848 5 C s
340 -0.086687 11 C s 332 0.085374 11 C s
Vector 30 Occ=2.000000D+00 E=-7.628109D-01
MO Center= -7.1D-01, 1.4D-01, -4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.229970 12 C s 278 -0.209915 9 C s
93 -0.206725 4 C s 207 0.193921 8 Br s
307 -0.194001 10 C s 209 0.136095 8 Br s
35 0.125858 2 C s 64 -0.122451 3 C s
122 -0.098679 5 C s 282 -0.088301 9 C s
Vector 31 Occ=2.000000D+00 E=-7.606280D-01
MO Center= -2.7D-01, 8.0D-01, -1.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.278978 8 Br s 151 -0.252033 6 C s
64 0.219551 3 C s 122 -0.197575 5 C s
35 0.195031 2 C s 209 0.191739 8 Br s
208 0.109790 8 Br s 147 0.094358 6 C s
6 -0.092755 1 O s 60 -0.084847 3 C s
Vector 32 Occ=2.000000D+00 E=-7.217013D-01
MO Center= -4.2D-01, -1.9D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.258971 8 Br s 336 0.232118 11 C s
209 0.185834 8 Br s 180 -0.177770 7 C s
278 -0.170494 9 C s 122 0.159502 5 C s
35 -0.148081 2 C s 93 0.137903 4 C s
307 0.128448 10 C s 208 0.102191 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.530078D-01
MO Center= -1.3D+00, 7.5D-01, -6.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.212006 3 C s 278 -0.188699 9 C s
122 -0.159319 5 C s 35 -0.145695 2 C s
68 0.125379 3 C s 151 0.117697 6 C s
7 -0.111892 1 O px 336 0.111966 11 C s
37 0.110824 2 C py 8 0.093735 1 O py
Vector 34 Occ=2.000000D+00 E=-6.354966D-01
MO Center= -8.3D-01, 3.5D-01, -5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.232704 4 C s 307 -0.230320 10 C s
35 -0.122399 2 C s 180 0.118092 7 C s
151 -0.113459 6 C s 365 0.112578 12 C s
122 -0.107308 5 C s 338 0.096580 11 C py
124 0.094957 5 C py 336 0.090466 11 C s
Vector 35 Occ=2.000000D+00 E=-6.064055D-01
MO Center= -1.4D+00, 3.9D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.182583 7 C s 365 -0.182991 12 C s
7 0.171845 1 O px 207 -0.137894 8 Br s
152 0.135693 6 C px 336 0.129948 11 C s
11 0.128394 1 O px 3 0.117654 1 O px
36 -0.110516 2 C px 148 0.096160 6 C px
Vector 36 Occ=2.000000D+00 E=-5.584292D-01
MO Center= -1.2D+00, 5.2D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.163838 11 C s 122 0.148495 5 C s
307 -0.137202 10 C s 93 -0.126278 4 C s
7 -0.119060 1 O px 8 0.111281 1 O py
182 -0.109440 7 C py 151 -0.108367 6 C s
279 0.106288 9 C px 390 0.093534 13 H s
Vector 37 Occ=2.000000D+00 E=-5.268878D-01
MO Center= -1.1D+00, 2.2D-01, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.122028 11 C px 65 0.118038 3 C px
367 0.114210 12 C py 94 -0.101073 4 C px
450 0.100785 19 H s 308 -0.097678 10 C px
180 0.095604 7 C s 420 -0.091867 16 H s
207 -0.089154 8 Br s 333 -0.088367 11 C px
Vector 38 Occ=2.000000D+00 E=-5.194162D-01
MO Center= -9.3D-01, 5.8D-01, -5.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153341 3 C py 280 -0.134117 9 C py
400 0.132708 14 H s 35 -0.130881 2 C s
124 -0.122305 5 C py 180 -0.121671 7 C s
430 0.110397 17 H s 62 0.109753 3 C py
64 0.110084 3 C s 338 0.110100 11 C py
Vector 39 Occ=2.000000D+00 E=-4.932429D-01
MO Center= -7.7D-01, 7.0D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140330 5 C px 7 -0.121071 1 O px
36 0.112821 2 C px 153 -0.109870 6 C py
309 -0.106509 10 C py 95 0.103855 4 C py
182 0.102189 7 C py 119 0.100911 5 C px
366 -0.097619 12 C px 410 0.097949 15 H s
Vector 40 Occ=2.000000D+00 E=-4.692409D-01
MO Center= -1.1D+00, 1.1D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140444 9 C px 308 -0.134893 10 C px
366 0.133429 12 C px 152 -0.126140 6 C px
94 0.124262 4 C px 65 -0.104842 3 C px
7 0.104316 1 O px 275 0.098432 9 C px
304 -0.094091 10 C px 430 0.093653 17 H s
Vector 41 Occ=2.000000D+00 E=-4.474649D-01
MO Center= -1.0D+00, 3.8D-01, -5.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.155068 7 C py 66 -0.140517 3 C py
280 -0.140016 9 C py 367 -0.117539 12 C py
37 0.114371 2 C py 178 0.110786 7 C py
400 -0.110987 14 H s 338 0.109976 11 C py
62 -0.099135 3 C py 276 -0.098938 9 C py
Vector 42 Occ=2.000000D+00 E=-4.364835D-01
MO Center= -2.1D+00, 1.1D+00, -8.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239083 1 O pz 13 0.208630 1 O pz
38 0.194360 2 C pz 5 0.163416 1 O pz
368 0.136800 12 C pz 34 0.126282 2 C pz
42 0.107673 2 C pz 154 0.101241 6 C pz
67 0.100350 3 C pz 364 0.086596 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.298243D-01
MO Center= -5.4D-01, -4.7D-01, -2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.187935 11 C px 181 0.174768 7 C px
220 -0.174221 8 Br px 217 -0.156127 8 Br px
450 -0.135489 19 H s 333 0.130542 11 C px
177 0.115763 7 C px 449 -0.113939 19 H s
184 0.108170 7 C s 207 -0.105908 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.207659D-01
MO Center= -9.4D-01, 8.2D-01, -6.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194243 4 C py 124 -0.160832 5 C py
309 0.159802 10 C py 91 0.136832 4 C py
410 0.120159 15 H s 99 0.118354 4 C py
120 -0.114827 5 C py 305 0.111892 10 C py
8 0.108972 1 O py 409 0.106608 15 H s
Vector 45 Occ=2.000000D+00 E=-4.064045D-01
MO Center= -1.2D+00, 2.6D-01, -6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.166949 1 O py 10 -0.151459 1 O s
123 -0.143085 5 C px 12 0.131382 1 O py
280 0.125097 9 C py 4 0.117422 1 O py
6 -0.117411 1 O s 430 -0.116307 17 H s
66 0.102148 3 C py 119 -0.101004 5 C px
Vector 46 Occ=2.000000D+00 E=-3.931443D-01
MO Center= -9.4D-01, -6.1D-02, -5.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.216501 1 O pz 13 0.190941 1 O pz
183 -0.173336 7 C pz 5 0.147932 1 O pz
154 -0.140015 6 C pz 281 -0.126922 9 C pz
179 -0.111006 7 C pz 187 -0.110217 7 C pz
219 -0.100387 8 Br pz 310 -0.095878 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.884100D-01
MO Center= -8.0D-01, 7.3D-01, -3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.167762 4 C px 65 0.162735 3 C px
8 0.146663 1 O py 12 0.122008 1 O py
90 -0.116345 4 C px 61 0.115346 3 C px
220 0.115623 8 Br px 181 -0.111859 7 C px
123 0.110418 5 C px 7 0.105196 1 O px
Vector 48 Occ=2.000000D+00 E=-3.587300D-01
MO Center= -7.2D-01, 2.0D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.159626 2 C py 182 -0.124444 7 C py
41 0.121274 2 C py 153 0.119394 6 C py
338 0.119926 11 C py 95 0.118109 4 C py
367 -0.113082 12 C py 33 0.110694 2 C py
124 -0.110185 5 C py 66 -0.108156 3 C py
Vector 49 Occ=2.000000D+00 E=-3.524795D-01
MO Center= -6.5D-01, 6.5D-02, -3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.143547 6 C px 366 -0.130307 12 C px
220 0.126991 8 Br px 337 0.122781 11 C px
217 0.113667 8 Br px 148 0.101762 6 C px
279 0.102080 9 C px 308 -0.098084 10 C px
450 -0.098282 19 H s 7 -0.092623 1 O px
Vector 50 Occ=2.000000D+00 E=-3.390144D-01
MO Center= -7.4D-01, 1.1D+00, -4.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.191438 4 C pz 9 -0.167089 1 O pz
125 0.161471 5 C pz 13 -0.153617 1 O pz
67 0.142410 3 C pz 100 0.139637 4 C pz
92 0.124414 4 C pz 129 0.115275 5 C pz
281 -0.115254 9 C pz 5 -0.114569 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.222332D-01
MO Center= 2.6D-01, -8.0D-01, 8.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.294512 8 Br pz 222 0.226608 8 Br pz
339 -0.172988 11 C pz 225 0.165946 8 Br pz
310 -0.139570 10 C pz 343 -0.128816 11 C pz
368 -0.121845 12 C pz 335 -0.113409 11 C pz
314 -0.105554 10 C pz 183 0.100819 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.931887D-01
MO Center= 2.3D+00, -8.7D-01, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.416714 8 Br py 221 0.342522 8 Br py
224 0.269562 8 Br py 215 -0.095118 8 Br py
186 -0.077122 7 C py 199 0.061990 7 C dxy
264 0.060265 8 Br fxxy 279 0.058972 9 C px
123 -0.058613 5 C px 269 0.058361 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.665016D-01
MO Center= -2.5D-02, 2.4D-01, -1.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.260656 8 Br pz 222 0.199466 8 Br pz
225 0.179847 8 Br pz 154 -0.166076 6 C pz
9 -0.146415 1 O pz 67 0.143761 3 C pz
13 -0.138790 1 O pz 158 -0.123535 6 C pz
71 0.118588 3 C pz 183 -0.116846 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.638702D-01
MO Center= -7.5D-01, 3.4D-02, -5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.205894 12 C pz 281 0.190132 9 C pz
372 -0.160977 12 C pz 285 0.159148 9 C pz
96 0.152378 4 C pz 310 0.142832 10 C pz
154 -0.134955 6 C pz 364 -0.134468 12 C pz
67 0.129798 3 C pz 277 0.125718 9 C pz
Vector 55 Occ=2.000000D+00 E=-2.188919D-01
MO Center= -7.9D-01, 5.5D-01, -4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180317 5 C pz 129 0.167191 5 C pz
38 -0.163259 2 C pz 183 -0.155186 7 C pz
42 -0.149717 2 C pz 339 0.142937 11 C pz
13 0.137018 1 O pz 9 0.135138 1 O pz
67 -0.132570 3 C pz 187 -0.130960 7 C pz
Vector 56 Occ=0.000000D+00 E=-5.818392D-02
MO Center= -8.1D-01, 4.0D-02, -5.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.334002 7 C pz 347 0.309457 11 C pz
187 0.261204 7 C pz 343 0.247021 11 C pz
42 -0.242907 2 C pz 289 -0.208524 9 C pz
183 0.202139 7 C pz 129 -0.194128 5 C pz
133 -0.188093 5 C pz 339 0.188902 11 C pz
Vector 57 Occ=0.000000D+00 E=-3.405835D-02
MO Center= -8.2D-01, 3.5D-01, -5.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -0.426666 12 C pz 162 0.389698 6 C pz
104 -0.361780 4 C pz 75 0.346551 3 C pz
318 0.320938 10 C pz 289 -0.293771 9 C pz
100 -0.259426 4 C pz 314 0.254408 10 C pz
158 0.247993 6 C pz 372 -0.240713 12 C pz
Vector 58 Occ=0.000000D+00 E=-1.925464D-02
MO Center= -3.0D+00, 2.2D+00, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.750754 14 H s 74 -1.171367 3 C py
392 1.032679 13 H s 452 0.811171 19 H s
44 0.760400 2 C px 160 0.749329 6 C px
159 -0.722962 6 C s 374 -0.665770 12 C px
344 -0.612394 11 C s 43 -0.601993 2 C s
Vector 59 Occ=0.000000D+00 E=-1.279702D-02
MO Center= 1.5D+00, -2.1D-02, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.860897 8 Br s 189 -1.223848 7 C px
402 -1.032932 14 H s 226 -0.896006 8 Br px
422 -0.826863 16 H s 161 0.759436 6 C py
188 -0.754167 7 C s 442 0.644060 18 H s
74 0.628632 3 C py 375 0.608629 12 C py
Vector 60 Occ=0.000000D+00 E=-1.487198D-05
MO Center= -1.7D-01, -2.1D+00, -5.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.573823 7 C px 210 -3.091713 8 Br s
315 -2.488296 10 C s 442 2.408807 18 H s
432 2.186707 17 H s 287 -2.040829 9 C px
317 1.703625 10 C py 422 1.649747 16 H s
72 -1.489830 3 C s 188 1.318391 7 C s
Vector 61 Occ=0.000000D+00 E= 4.284581D-03
MO Center= -8.6D-01, 2.6D+00, -7.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.082753 15 H s 103 -1.875819 4 C py
402 1.406302 14 H s 452 -1.361094 19 H s
102 -1.350712 4 C px 44 -1.341360 2 C px
375 -1.295442 12 C py 442 -1.180189 18 H s
392 -1.024907 13 H s 161 -0.926010 6 C py
Vector 62 Occ=0.000000D+00 E= 1.612828D-02
MO Center= -6.5D-01, 5.6D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.771831 6 C pz 133 0.758137 5 C pz
191 0.651398 7 C pz 46 0.358880 2 C pz
42 0.344704 2 C pz 347 0.337926 11 C pz
104 -0.323579 4 C pz 289 -0.310662 9 C pz
129 0.280887 5 C pz 158 -0.252537 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.127067D-02
MO Center= -7.7D-01, -1.6D+00, -6.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.848181 17 H s 288 2.881081 9 C py
442 -2.676905 18 H s 210 -2.399881 8 Br s
287 -2.314942 9 C px 452 -2.276491 19 H s
412 -2.152578 15 H s 317 -2.068384 10 C py
189 2.042332 7 C px 101 1.925777 4 C s
Vector 64 Occ=0.000000D+00 E= 2.439480D-02
MO Center= -6.2D-01, 9.6D-01, -4.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -3.741716 16 H s 402 3.722184 14 H s
131 3.405325 5 C px 345 -3.296915 11 C px
452 -3.226080 19 H s 374 2.308224 12 C px
74 -2.184309 3 C py 442 1.918063 18 H s
73 1.888235 3 C px 160 -1.818530 6 C px
Vector 65 Occ=0.000000D+00 E= 4.059798D-02
MO Center= -5.9D-01, 1.1D+00, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.567950 14 H s 74 -2.611669 3 C py
101 2.350624 4 C s 210 2.335672 8 Br s
392 -1.770845 13 H s 412 -1.759734 15 H s
345 1.445518 11 C px 44 -1.399960 2 C px
442 -1.389074 18 H s 130 1.294757 5 C s
Vector 66 Occ=0.000000D+00 E= 4.223240D-02
MO Center= 2.7D-01, -3.0D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.711747 12 C pz 162 -1.369703 6 C pz
191 1.230925 7 C pz 347 -1.085492 11 C pz
228 -1.010960 8 Br pz 46 -0.890097 2 C pz
289 -0.880502 9 C pz 219 0.524051 8 Br pz
225 0.462874 8 Br pz 318 0.431222 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.848005D-02
MO Center= -4.7D-01, -1.2D+00, -4.8D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.912694 19 H s 210 4.728972 8 Br s
442 4.487792 18 H s 189 -3.215060 7 C px
345 -3.221155 11 C px 130 -3.127575 5 C s
317 3.108776 10 C py 422 3.042115 16 H s
131 -2.893692 5 C px 315 2.682433 10 C s
Vector 68 Occ=0.000000D+00 E= 5.198128D-02
MO Center= 5.0D-01, 7.6D-01, 2.8D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.261601 15 H s 210 4.820806 8 Br s
402 -4.414397 14 H s 189 -4.352979 7 C px
432 3.835213 17 H s 103 -3.628198 4 C py
422 -3.464221 16 H s 74 2.546749 3 C py
442 -2.490473 18 H s 131 2.030883 5 C px
Vector 69 Occ=0.000000D+00 E= 6.325776D-02
MO Center= -1.1D-01, 6.2D-01, -3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.770587 12 C pz 228 1.243834 8 Br pz
347 -1.247435 11 C pz 46 -0.992904 2 C pz
75 -0.771919 3 C pz 318 0.745221 10 C pz
191 -0.702883 7 C pz 104 0.518078 4 C pz
219 -0.481130 8 Br pz 225 -0.468986 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.644702D-02
MO Center= -6.6D-01, 1.9D-01, -7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.447661 10 C pz 104 1.411305 4 C pz
191 1.354138 7 C pz 289 -1.346864 9 C pz
46 1.129685 2 C pz 75 -1.120441 3 C pz
162 -0.524793 6 C pz 228 -0.440193 8 Br pz
376 -0.390396 12 C pz 347 -0.350890 11 C pz
Vector 71 Occ=0.000000D+00 E= 6.913784D-02
MO Center= -7.9D-01, 3.7D-01, 1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.263545 6 C pz 376 -4.071036 12 C pz
191 -2.699644 7 C pz 46 2.564832 2 C pz
133 -1.859596 5 C pz 75 -1.686713 3 C pz
347 1.653662 11 C pz 289 1.536659 9 C pz
210 0.971975 8 Br s 189 -0.720365 7 C px
Vector 72 Occ=0.000000D+00 E= 7.329242D-02
MO Center= -8.8D-03, 3.0D-01, -2.8D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.394101 8 Br s 189 -5.846381 7 C px
188 -4.384889 7 C s 44 4.256011 2 C px
102 3.415807 4 C px 315 3.161010 10 C s
412 -3.090878 15 H s 373 -3.065486 12 C s
226 -2.773270 8 Br px 130 -2.726505 5 C s
Vector 73 Occ=0.000000D+00 E= 7.838745D-02
MO Center= 6.6D-02, -2.3D-01, 2.5D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 4.964838 7 C px 315 -4.964600 10 C s
442 4.577815 18 H s 402 -3.998680 14 H s
317 3.760486 10 C py 412 3.693466 15 H s
188 3.419193 7 C s 287 -3.285152 9 C px
74 2.904802 3 C py 373 2.765980 12 C s
Vector 74 Occ=0.000000D+00 E= 8.647112D-02
MO Center= -2.2D-01, 5.4D-01, 3.9D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.259362 10 C s 210 -6.812188 8 Br s
101 -6.476788 4 C s 189 6.200122 7 C px
73 4.869309 3 C px 344 4.320699 11 C s
130 -3.914267 5 C s 422 -3.845662 16 H s
316 2.339889 10 C px 288 2.322887 9 C py
Vector 75 Occ=0.000000D+00 E= 9.096508D-02
MO Center= -2.2D+00, 1.7D+00, -4.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.321970 7 C px 44 -5.362531 2 C px
160 -5.379519 6 C px 374 4.872562 12 C px
210 -4.701775 8 Br s 402 -4.381896 14 H s
74 4.220135 3 C py 161 3.623860 6 C py
422 -3.052634 16 H s 344 2.969691 11 C s
Vector 76 Occ=0.000000D+00 E= 1.002751D-01
MO Center= 2.2D-01, -1.5D-01, -1.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.526078 10 C s 210 -7.848934 8 Br s
130 -7.423834 5 C s 101 -6.912918 4 C s
102 5.175167 4 C px 422 4.747975 16 H s
344 4.330546 11 C s 412 -4.289133 15 H s
373 -4.193704 12 C s 72 3.980836 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041217D-01
MO Center= -3.5D-01, -7.8D-01, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.945744 12 C pz 162 3.658324 6 C pz
46 2.850282 2 C pz 133 -2.092843 5 C pz
347 2.095907 11 C pz 191 -1.590186 7 C pz
75 -1.540960 3 C pz 228 1.118545 8 Br pz
318 -1.114354 10 C pz 210 -0.948001 8 Br s
Vector 78 Occ=0.000000D+00 E= 1.092011D-01
MO Center= -9.0D-01, 3.8D+00, -9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.405917 15 H s 402 5.722977 14 H s
103 -5.278965 4 C py 74 -4.351125 3 C py
375 -4.222184 12 C py 161 -3.815245 6 C py
102 -3.404961 4 C px 315 -3.105945 10 C s
72 -2.925497 3 C s 44 -2.729662 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111352D-01
MO Center= -1.1D+00, -1.9D+00, -1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.956079 7 C px 315 -6.546326 10 C s
442 6.135269 18 H s 317 6.034897 10 C py
287 -4.896025 9 C px 210 -4.716187 8 Br s
432 3.667149 17 H s 72 -3.611344 3 C s
375 2.873045 12 C py 344 -2.811175 11 C s
Vector 80 Occ=0.000000D+00 E= 1.115094D-01
MO Center= -4.8D-01, -2.6D-01, 2.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.364056 10 C s 189 -5.707942 7 C px
287 5.301203 9 C px 72 4.574331 3 C s
210 4.149464 8 Br s 344 3.526005 11 C s
317 -3.474510 10 C py 442 -3.300359 18 H s
432 -3.178777 17 H s 130 -2.994655 5 C s
Vector 81 Occ=0.000000D+00 E= 1.156023D-01
MO Center= -3.0D-01, 1.4D-01, 2.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.770965 10 C s 101 -14.348628 4 C s
73 11.100634 3 C px 130 -11.142996 5 C s
72 8.815761 3 C s 287 8.757596 9 C px
210 7.742572 8 Br s 344 7.726131 11 C s
188 -7.482398 7 C s 373 -6.924588 12 C s
Vector 82 Occ=0.000000D+00 E= 1.246114D-01
MO Center= -7.6D-01, 2.5D-01, -7.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.868245 12 C pz 104 1.746609 4 C pz
347 1.485447 11 C pz 191 -1.253427 7 C pz
133 -0.740448 5 C pz 75 -0.667606 3 C pz
162 0.623253 6 C pz 374 0.606712 12 C px
131 0.532187 5 C px 315 0.511704 10 C s
Vector 83 Occ=0.000000D+00 E= 1.302588D-01
MO Center= -1.6D+00, -1.6D+00, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.053075 17 H s 288 9.240153 9 C py
345 -9.223079 11 C px 452 -8.809034 19 H s
103 5.073740 4 C py 161 4.879199 6 C py
287 -4.370781 9 C px 131 4.108387 5 C px
412 -3.496772 15 H s 190 -3.327889 7 C py
Vector 84 Occ=0.000000D+00 E= 1.323052D-01
MO Center= -6.8D-01, 2.3D-01, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.310600 4 C pz 345 -2.867850 11 C px
75 -2.807368 3 C pz 318 -2.794753 10 C pz
162 2.690112 6 C pz 133 -2.661844 5 C pz
287 -2.465226 9 C px 452 -2.329597 19 H s
288 2.248940 9 C py 189 2.087889 7 C px
Vector 85 Occ=0.000000D+00 E= 1.352144D-01
MO Center= -6.6D-01, -5.3D-01, -7.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.355018 7 C px 210 -6.080832 8 Br s
374 6.040195 12 C px 402 5.208539 14 H s
345 -4.921630 11 C px 160 -4.851898 6 C px
316 4.747115 10 C px 344 4.762751 11 C s
44 -4.125131 2 C px 287 -3.484053 9 C px
Vector 86 Occ=0.000000D+00 E= 1.369556D-01
MO Center= 5.5D-02, 1.9D+00, 1.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 9.998936 16 H s 74 7.515327 3 C py
402 -6.465148 14 H s 131 -6.155543 5 C px
130 -4.837628 5 C s 189 -3.830546 7 C px
101 -3.690863 4 C s 103 -3.666134 4 C py
315 3.560707 10 C s 374 -3.506946 12 C px
Vector 87 Occ=0.000000D+00 E= 1.505250D-01
MO Center= -1.1D+00, 5.6D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.449753 2 C pz 376 -4.347885 12 C pz
75 -2.880911 3 C pz 289 2.435646 9 C pz
191 -1.851429 7 C pz 162 1.232685 6 C pz
318 -1.148941 10 C pz 131 1.129746 5 C px
102 -1.095596 4 C px 130 1.092078 5 C s
Vector 88 Occ=0.000000D+00 E= 1.522463D-01
MO Center= -1.1D+00, 1.0D+00, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.868738 8 Br s 432 4.093343 17 H s
44 4.038097 2 C px 412 3.710728 15 H s
422 -3.295076 16 H s 73 -3.121640 3 C px
402 -2.755540 14 H s 103 -2.669656 4 C py
374 -2.393794 12 C px 288 2.168491 9 C py
Vector 89 Occ=0.000000D+00 E= 1.541313D-01
MO Center= 1.2D-01, 1.4D+00, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.782179 10 C s 412 -6.479615 15 H s
130 -6.110915 5 C s 422 5.785681 16 H s
131 -5.201809 5 C px 103 5.085583 4 C py
102 4.959616 4 C px 344 3.677180 11 C s
101 -3.577467 4 C s 72 3.346524 3 C s
Vector 90 Occ=0.000000D+00 E= 1.592258D-01
MO Center= -9.8D-01, -8.9D-01, -1.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.152805 5 C s 315 -10.106359 10 C s
442 -10.028691 18 H s 317 -9.300946 10 C py
101 9.103516 4 C s 432 7.750485 17 H s
102 -7.472994 4 C px 422 -7.443118 16 H s
287 -7.249930 9 C px 452 6.451366 19 H s
Vector 91 Occ=0.000000D+00 E= 1.700298D-01
MO Center= -7.0D-01, 1.2D+00, -3.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.099134 4 C s 422 10.497177 16 H s
103 9.358406 4 C py 131 -8.758829 5 C px
412 -8.518280 15 H s 315 -7.708605 10 C s
345 7.636004 11 C px 74 -7.442052 3 C py
72 -7.334394 3 C s 402 6.518236 14 H s
Vector 92 Occ=0.000000D+00 E= 1.737372D-01
MO Center= -7.7D-01, -5.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.860810 8 Br s 347 3.943618 11 C pz
376 -3.599375 12 C pz 191 2.743058 7 C pz
189 -2.680670 7 C px 318 -2.505199 10 C pz
374 -1.808020 12 C px 44 1.588255 2 C px
131 -1.580598 5 C px 188 -1.457439 7 C s
Vector 93 Occ=0.000000D+00 E= 1.766740D-01
MO Center= -1.7D-01, -9.4D-01, 4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.459684 8 Br s 317 4.931346 10 C py
189 -4.706866 7 C px 288 -4.054712 9 C py
442 3.966547 18 H s 452 -3.965563 19 H s
374 -3.745335 12 C px 345 -3.599337 11 C px
287 -3.264835 9 C px 188 -3.226219 7 C s
Vector 94 Occ=0.000000D+00 E= 1.854640D-01
MO Center= -5.4D-01, 4.7D-01, -1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 25.012569 10 C s 101 -15.214783 4 C s
72 12.509673 3 C s 130 -12.557452 5 C s
287 10.509310 9 C px 373 -9.484315 12 C s
73 9.080161 3 C px 188 -8.411369 7 C s
102 8.160040 4 C px 344 8.146820 11 C s
Vector 95 Occ=0.000000D+00 E= 1.867842D-01
MO Center= -9.0D-01, -3.2D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.581553 10 C s 288 10.046861 9 C py
161 9.886753 6 C py 346 9.276849 11 C py
74 -8.779747 3 C py 188 -8.760343 7 C s
375 -8.387856 12 C py 103 7.911229 4 C py
317 -7.897727 10 C py 45 7.122760 2 C py
Vector 96 Occ=0.000000D+00 E= 1.934239D-01
MO Center= -1.5D-01, 6.6D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.961758 10 C s 210 5.223984 8 Br s
189 -4.996684 7 C px 104 4.186491 4 C pz
133 -4.046654 5 C pz 75 -3.971848 3 C pz
72 3.858954 3 C s 188 -3.852102 7 C s
46 3.643060 2 C pz 130 -3.627017 5 C s
Vector 97 Occ=0.000000D+00 E= 1.944242D-01
MO Center= -6.3D-01, 8.5D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.199663 8 Br s 189 14.820460 7 C px
44 -11.333779 2 C px 188 7.877243 7 C s
72 -7.160595 3 C s 315 -6.719819 10 C s
102 -6.374254 4 C px 374 6.189819 12 C px
130 6.081756 5 C s 373 5.568248 12 C s
Vector 98 Occ=0.000000D+00 E= 2.020527D-01
MO Center= -8.4D-01, -5.1D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.832411 7 C pz 289 -4.853829 9 C pz
318 4.250522 10 C pz 46 3.951135 2 C pz
75 -2.947304 3 C pz 347 -2.919419 11 C pz
104 2.562258 4 C pz 133 -2.165451 5 C pz
376 -2.064922 12 C pz 189 1.250537 7 C px
Vector 99 Occ=0.000000D+00 E= 2.089974D-01
MO Center= 3.2D-01, -2.1D-01, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 16.281533 7 C px 315 -13.397785 10 C s
210 -12.988230 8 Br s 188 9.582214 7 C s
130 9.096092 5 C s 373 8.847586 12 C s
72 -8.134333 3 C s 102 -7.803271 4 C px
287 -7.486278 9 C px 101 7.244785 4 C s
Vector 100 Occ=0.000000D+00 E= 2.202523D-01
MO Center= 2.4D-01, 5.4D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.949362 6 C pz 210 -9.632117 8 Br s
376 -8.069191 12 C pz 189 5.807958 7 C px
191 -5.504304 7 C pz 133 -5.318902 5 C pz
161 5.099685 6 C py 103 4.049884 4 C py
315 4.056351 10 C s 344 3.884452 11 C s
Vector 101 Occ=0.000000D+00 E= 2.213872D-01
MO Center= 2.4D-01, 4.5D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.734543 6 C pz 376 -9.881173 12 C pz
191 -8.291910 7 C pz 210 7.472120 8 Br s
133 -6.114485 5 C pz 73 4.961515 3 C px
130 -4.740889 5 C s 101 -4.377638 4 C s
189 -4.098419 7 C px 289 3.874579 9 C pz
Vector 102 Occ=0.000000D+00 E= 2.253065D-01
MO Center= 1.0D-01, 2.3D-01, -7.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.419702 10 C s 101 -21.694906 4 C s
130 -19.239276 5 C s 72 16.301759 3 C s
344 16.267045 11 C s 287 12.469807 9 C px
346 10.291328 11 C py 190 9.742983 7 C py
73 9.579464 3 C px 373 -9.418750 12 C s
Vector 103 Occ=0.000000D+00 E= 2.266448D-01
MO Center= 2.0D-01, 2.1D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.450401 6 C pz 315 8.468105 10 C s
376 -8.445984 12 C pz 191 -5.898373 7 C pz
101 -5.748076 4 C s 130 -5.063070 5 C s
72 4.232033 3 C s 344 3.732348 11 C s
347 3.597022 11 C pz 287 3.155920 9 C px
Vector 104 Occ=0.000000D+00 E= 2.328526D-01
MO Center= -3.9D-01, 2.8D-03, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 37.033944 10 C s 101 -27.046229 4 C s
130 -23.607456 5 C s 72 19.764777 3 C s
190 15.019056 7 C py 344 14.889488 11 C s
373 -14.107400 12 C s 73 13.823560 3 C px
287 13.259683 9 C px 188 -11.620430 7 C s
Vector 105 Occ=0.000000D+00 E= 2.381161D-01
MO Center= -4.0D-01, 1.5D-01, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.660456 10 C s 101 -11.647285 4 C s
374 10.380964 12 C px 344 8.882742 11 C s
160 -8.451268 6 C px 189 7.987219 7 C px
73 7.574226 3 C px 131 7.136599 5 C px
130 -6.406541 5 C s 159 6.072435 6 C s
Vector 106 Occ=0.000000D+00 E= 2.426537D-01
MO Center= -5.5D-01, 6.9D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -15.623220 10 C s 101 15.233948 4 C s
189 -15.052605 7 C px 130 11.154831 5 C s
210 9.040517 8 Br s 375 -8.640566 12 C py
344 -7.290719 11 C s 316 -5.831145 10 C px
72 -5.159883 3 C s 102 -4.813311 4 C px
Vector 107 Occ=0.000000D+00 E= 2.447819D-01
MO Center= -1.3D+00, -6.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.389661 7 C px 315 -7.711715 10 C s
317 7.679693 10 C py 375 7.089022 12 C py
287 -6.639667 9 C px 345 5.791907 11 C px
346 -5.542601 11 C py 422 -5.517819 16 H s
210 -5.199142 8 Br s 452 4.850462 19 H s
Vector 108 Occ=0.000000D+00 E= 2.582434D-01
MO Center= -9.6D-01, 6.2D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.234395 10 C s 101 -15.907974 4 C s
161 13.585311 6 C py 130 -10.436668 5 C s
72 10.327004 3 C s 188 -10.089995 7 C s
344 8.978130 11 C s 288 8.899410 9 C py
373 -8.416493 12 C s 375 7.292167 12 C py
Vector 109 Occ=0.000000D+00 E= 2.615230D-01
MO Center= -4.8D-01, 3.1D-01, -5.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.111003 10 C s 189 -15.859380 7 C px
130 -15.177926 5 C s 72 13.808298 3 C s
101 -13.425728 4 C s 287 13.091515 9 C px
160 11.778671 6 C px 373 -11.666759 12 C s
73 9.288570 3 C px 374 -9.171087 12 C px
Vector 110 Occ=0.000000D+00 E= 2.647831D-01
MO Center= 3.3D-01, 5.4D-02, 9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.654422 10 C s 130 9.963095 5 C s
189 9.368583 7 C px 160 -8.994265 6 C px
72 -8.399339 3 C s 287 -8.125628 9 C px
101 7.645842 4 C s 374 7.352514 12 C px
373 7.069999 12 C s 73 -6.342914 3 C px
Vector 111 Occ=0.000000D+00 E= 2.781109D-01
MO Center= -2.1D-01, -9.6D-02, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.759607 10 C s 344 15.246494 11 C s
101 -14.983616 4 C s 161 15.056794 6 C py
287 12.730286 9 C px 45 12.176328 2 C py
346 11.841321 11 C py 188 -11.397245 7 C s
73 10.913604 3 C px 131 10.385213 5 C px
Vector 112 Occ=0.000000D+00 E= 2.827447D-01
MO Center= -1.7D+00, 7.8D-01, -7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.880697 2 C pz 376 -6.768930 12 C pz
75 -3.182239 3 C pz 17 -2.471780 1 O pz
347 2.315001 11 C pz 162 2.128893 6 C pz
374 2.068561 12 C px 44 -1.893024 2 C px
73 1.750826 3 C px 160 -1.706386 6 C px
Vector 113 Occ=0.000000D+00 E= 2.851269D-01
MO Center= -1.4D+00, 8.3D-01, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.885047 12 C px 44 -9.851626 2 C px
189 9.611820 7 C px 160 -9.548695 6 C px
73 8.857447 3 C px 101 -6.827178 4 C s
315 6.200946 10 C s 39 -5.755510 2 C s
132 4.405375 5 C py 286 -4.407461 9 C s
Vector 114 Occ=0.000000D+00 E= 2.919525D-01
MO Center= -1.3D+00, -3.4D-02, -6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.137294 4 C s 315 -15.957545 10 C s
344 -10.670069 11 C s 130 10.291215 5 C s
103 10.101686 4 C py 74 -9.693578 3 C py
72 -9.464962 3 C s 189 -9.460305 7 C px
316 -7.754608 10 C px 73 -6.766953 3 C px
Vector 115 Occ=0.000000D+00 E= 2.977168D-01
MO Center= -4.0D-01, 7.1D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.051623 10 C s 101 -18.006014 4 C s
130 -17.128143 5 C s 375 11.067216 12 C py
102 10.859170 4 C px 344 9.893948 11 C s
73 9.733415 3 C px 190 9.572082 7 C py
72 8.810071 3 C s 316 7.670823 10 C px
Vector 116 Occ=0.000000D+00 E= 3.032027D-01
MO Center= -4.8D-01, -1.7D-01, -2.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.889662 2 C px 375 9.136282 12 C py
345 -9.067072 11 C px 189 -8.270433 7 C px
103 7.393712 4 C py 374 -7.198929 12 C px
160 7.008187 6 C px 102 6.879190 4 C px
317 6.817158 10 C py 452 -6.440419 19 H s
Vector 117 Occ=0.000000D+00 E= 3.146881D-01
MO Center= -1.5D-01, -2.1D-01, -3.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.338914 10 C s 130 -19.923230 5 C s
287 16.911510 9 C px 72 16.374484 3 C s
101 -16.222092 4 C s 102 15.168030 4 C px
373 -12.358630 12 C s 131 -12.256223 5 C px
190 11.501626 7 C py 188 -10.972454 7 C s
Vector 118 Occ=0.000000D+00 E= 3.161697D-01
MO Center= -1.1D-01, 9.3D-01, -6.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.321312 10 C s 74 -11.885310 3 C py
103 8.809838 4 C py 317 -7.949125 10 C py
402 7.880339 14 H s 130 -7.756109 5 C s
210 7.568779 8 Br s 346 7.595889 11 C py
287 7.467730 9 C px 288 7.262762 9 C py
Vector 119 Occ=0.000000D+00 E= 3.242244D-01
MO Center= -1.5D+00, -3.8D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.647759 10 C s 101 -16.603581 4 C s
130 -14.242596 5 C s 344 14.206620 11 C s
73 13.608218 3 C px 317 13.373226 10 C py
316 12.452287 10 C px 442 10.614093 18 H s
45 10.345203 2 C py 374 10.099754 12 C px
Vector 120 Occ=0.000000D+00 E= 3.268382D-01
MO Center= -1.1D+00, -3.2D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.799426 4 C s 130 9.826112 5 C s
317 -9.814253 10 C py 190 -8.340938 7 C py
288 8.046312 9 C py 210 -7.693347 8 Br s
72 -7.537515 3 C s 73 -7.509690 3 C px
315 -7.383832 10 C s 14 -7.184726 1 O s
Vector 121 Occ=0.000000D+00 E= 3.298656D-01
MO Center= 1.0D+00, -7.0D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.918985 4 C s 315 -5.279182 10 C s
130 5.044966 5 C s 317 -4.723064 10 C py
225 4.141467 8 Br pz 191 -4.037771 7 C pz
190 -3.768546 7 C py 73 -3.475382 3 C px
72 -3.375919 3 C s 288 3.301974 9 C py
Vector 122 Occ=0.000000D+00 E= 3.388677D-01
MO Center= -1.5D-01, 6.9D-01, -2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.043915 6 C py 103 8.863875 4 C py
190 -8.320409 7 C py 288 7.246968 9 C py
132 -6.399536 5 C py 130 6.267230 5 C s
282 -6.237736 9 C s 101 5.940476 4 C s
72 -5.831498 3 C s 432 4.995036 17 H s
Vector 123 Occ=0.000000D+00 E= 3.496327D-01
MO Center= 3.9D-01, -3.4D-01, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.120291 7 C px 374 8.346261 12 C px
160 -8.206693 6 C px 184 -5.832297 7 C s
210 -5.587669 8 Br s 188 5.487275 7 C s
44 -5.226351 2 C px 159 4.994846 6 C s
14 -4.926147 1 O s 344 4.944580 11 C s
Vector 124 Occ=0.000000D+00 E= 3.611629D-01
MO Center= -1.2D-01, 4.3D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.068798 7 C px 375 8.497631 12 C py
317 8.262630 10 C py 14 -7.587543 1 O s
188 7.320253 7 C s 126 7.193629 5 C s
346 -7.180914 11 C py 422 -7.121040 16 H s
132 6.423117 5 C py 43 6.390646 2 C s
Vector 125 Occ=0.000000D+00 E= 3.658368D-01
MO Center= -6.6D-01, 2.7D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -7.638821 10 C s 131 6.970042 5 C px
422 -6.632941 16 H s 375 6.108688 12 C py
161 -5.085411 6 C py 344 -5.032780 11 C s
45 -4.908489 2 C py 374 -4.712000 12 C px
44 3.913395 2 C px 346 -3.891942 11 C py
Vector 126 Occ=0.000000D+00 E= 3.785328D-01
MO Center= -1.2D+00, 3.6D-01, -8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.193722 8 Br s 189 13.971653 7 C px
103 10.613801 4 C py 14 10.020378 1 O s
375 -9.321841 12 C py 101 8.995281 4 C s
44 7.789647 2 C px 345 7.703787 11 C px
315 -7.437350 10 C s 130 7.219902 5 C s
Vector 127 Occ=0.000000D+00 E= 3.950595D-01
MO Center= -7.5D-01, -2.7D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.379752 7 C px 210 -20.147991 8 Br s
374 10.503094 12 C px 44 -10.028146 2 C px
160 -8.681320 6 C px 188 8.605229 7 C s
102 -7.524995 4 C px 72 -7.189159 3 C s
311 -6.908268 10 C s 373 5.813763 12 C s
Vector 128 Occ=0.000000D+00 E= 4.104897D-01
MO Center= -4.8D-01, 5.1D-01, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.965282 7 C px 44 -8.547256 2 C px
210 -7.972558 8 Br s 374 7.654913 12 C px
160 -7.424052 6 C px 14 -5.288086 1 O s
373 4.186981 12 C s 159 3.837944 6 C s
188 3.856722 7 C s 131 3.631255 5 C px
Vector 129 Occ=0.000000D+00 E= 4.251023D-01
MO Center= -6.2D-01, -5.8D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 8.584489 12 C px 155 -7.788079 6 C s
160 -7.511907 6 C px 131 6.027330 5 C px
344 6.012644 11 C s 369 -5.924658 12 C s
14 5.742730 1 O s 345 -5.053667 11 C px
375 -4.738024 12 C py 422 -4.301566 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306482D-01
MO Center= -6.7D-01, 9.8D-01, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.083330 10 C s 101 -12.995948 4 C s
130 -9.594922 5 C s 375 8.853702 12 C py
72 8.760185 3 C s 344 8.278049 11 C s
155 -7.346261 6 C s 102 6.785743 4 C px
190 6.542152 7 C py 126 -6.272200 5 C s
Vector 131 Occ=0.000000D+00 E= 4.338971D-01
MO Center= -6.7D-01, -2.8D-01, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.106143 8 Br s 315 -7.023529 10 C s
288 -6.983288 9 C py 97 5.096020 4 C s
14 -4.906646 1 O s 161 -4.832207 6 C py
189 -4.677804 7 C px 282 4.628492 9 C s
391 4.560398 13 H s 346 -4.474939 11 C py
Vector 132 Occ=0.000000D+00 E= 4.481598D-01
MO Center= -5.2D-02, 6.3D-01, 7.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 18.020597 8 Br s 189 -13.962384 7 C px
188 -8.318188 7 C s 155 7.019230 6 C s
374 -6.166377 12 C px 72 5.949136 3 C s
373 -5.857658 12 C s 315 5.811695 10 C s
68 -5.085652 3 C s 44 4.916575 2 C px
Vector 133 Occ=0.000000D+00 E= 4.640088D-01
MO Center= -8.8D-01, 9.0D-01, -8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.134061 2 C px 39 -7.674285 2 C s
14 6.694240 1 O s 315 -5.734617 10 C s
73 -5.237381 3 C px 184 5.177744 7 C s
131 -5.024579 5 C px 189 4.805281 7 C px
374 -4.821973 12 C px 422 4.199644 16 H s
Vector 134 Occ=0.000000D+00 E= 4.721889D-01
MO Center= -3.8D-01, 4.4D-01, -8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.915963 6 C px 369 3.545131 12 C s
374 -3.201834 12 C px 191 -2.658939 7 C pz
162 2.643764 6 C pz 189 -2.315797 7 C px
210 -2.278288 8 Br s 223 2.272980 8 Br px
161 -1.924458 6 C py 14 -1.897755 1 O s
Vector 135 Occ=0.000000D+00 E= 4.746198D-01
MO Center= -3.8D-01, -3.3D-01, 5.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 9.518688 12 C s 160 8.947019 6 C px
374 -6.241538 12 C px 189 -5.864005 7 C px
14 -4.982366 1 O s 210 -4.918041 8 Br s
282 -4.695624 9 C s 223 4.664853 8 Br px
161 -4.543546 6 C py 286 4.415432 9 C s
Vector 136 Occ=0.000000D+00 E= 4.774129D-01
MO Center= -1.2D+00, 4.5D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.033655 10 C s 374 7.101383 12 C px
344 6.892168 11 C s 73 6.116636 3 C px
101 -6.043971 4 C s 155 -6.069279 6 C s
97 -5.613258 4 C s 161 5.272563 6 C py
68 5.179862 3 C s 74 -5.010393 3 C py
Vector 137 Occ=0.000000D+00 E= 4.859283D-01
MO Center= -9.3D-01, 7.1D-01, -6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.882753 10 C s 130 -10.181275 5 C s
72 9.272524 3 C s 160 8.780367 6 C px
101 -8.707694 4 C s 210 -7.837364 8 Br s
287 7.731480 9 C px 44 7.540576 2 C px
190 6.413199 7 C py 373 -6.175579 12 C s
Vector 138 Occ=0.000000D+00 E= 4.913335D-01
MO Center= -3.8D-02, -3.2D-01, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.213922 7 C px 210 -16.404017 8 Br s
188 6.517172 7 C s 282 6.156667 9 C s
422 -6.145167 16 H s 160 -5.959304 6 C px
373 5.744554 12 C s 130 5.524430 5 C s
288 5.313440 9 C py 374 5.225541 12 C px
Vector 139 Occ=0.000000D+00 E= 4.970387D-01
MO Center= -1.0D+00, 1.0D-01, -3.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.973280 11 C s 39 -6.488286 2 C s
126 6.285209 5 C s 184 -5.823049 7 C s
189 -5.442544 7 C px 311 -4.656803 10 C s
344 -4.240268 11 C s 210 3.817212 8 Br s
315 -3.796009 10 C s 103 3.776702 4 C py
Vector 140 Occ=0.000000D+00 E= 4.992051D-01
MO Center= -9.8D-01, 8.0D-02, -9.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 2.494575 11 C s 315 -2.044612 10 C s
72 -1.703037 3 C s 311 -1.535287 10 C s
287 -1.488289 9 C px 39 -1.432214 2 C s
130 1.407615 5 C s 101 1.331409 4 C s
46 -1.201156 2 C pz 126 1.199270 5 C s
Vector 141 Occ=0.000000D+00 E= 5.054665D-01
MO Center= -6.5D-01, 1.3D+00, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.981127 5 C s 315 -8.651030 10 C s
97 -5.823566 4 C s 101 5.390943 4 C s
184 -5.275499 7 C s 161 -5.125902 6 C py
14 -5.045999 1 O s 422 4.994701 16 H s
103 4.457218 4 C py 288 -4.292657 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252037D-01
MO Center= -1.2D+00, 2.2D+00, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.994908 3 C pz 315 -0.872004 10 C s
75 -0.827803 3 C pz 101 0.823538 4 C s
191 0.784410 7 C pz 374 -0.709714 12 C px
100 0.652684 4 C pz 311 -0.653163 10 C s
376 -0.650192 12 C pz 131 -0.618630 5 C px
Vector 143 Occ=0.000000D+00 E= 5.319541D-01
MO Center= -6.4D-01, -1.7D+00, -6.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.637109 12 C pz 315 1.438908 10 C s
162 -1.374805 6 C pz 46 -1.205125 2 C pz
314 -0.931233 10 C pz 184 -0.902806 7 C s
285 -0.882875 9 C pz 101 -0.853748 4 C s
282 0.837723 9 C s 318 0.817463 10 C pz
Vector 144 Occ=0.000000D+00 E= 5.367422D-01
MO Center= -1.3D+00, 2.5D-01, -8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -7.857422 10 C s 282 7.426701 9 C s
126 6.833721 5 C s 97 -6.540412 4 C s
371 5.557453 12 C py 157 -5.461677 6 C py
422 5.291504 16 H s 131 -5.220197 5 C px
68 4.940100 3 C s 184 -4.532408 7 C s
Vector 145 Occ=0.000000D+00 E= 5.440262D-01
MO Center= -9.5D-01, 2.7D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 15.419680 10 C s 101 -10.928857 4 C s
130 -9.633376 5 C s 72 6.948437 3 C s
73 6.095689 3 C px 373 -5.652053 12 C s
344 5.418851 11 C s 340 4.972075 11 C s
287 4.928069 9 C px 311 -4.878937 10 C s
Vector 146 Occ=0.000000D+00 E= 5.453258D-01
MO Center= -1.2D+00, 3.1D-01, -4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.678406 10 C s 101 -11.391639 4 C s
130 -10.885320 5 C s 72 7.402133 3 C s
340 7.088759 11 C s 311 -7.028365 10 C s
73 6.820783 3 C px 373 -6.738753 12 C s
188 -5.477075 7 C s 287 5.418838 9 C px
Vector 147 Occ=0.000000D+00 E= 5.560514D-01
MO Center= -9.2D-01, 3.4D-01, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.946676 2 C s 156 6.309248 6 C px
370 6.329057 12 C px 315 5.254193 10 C s
186 -5.056794 7 C py 210 4.995089 8 Br s
41 -4.873445 2 C py 282 -4.708574 9 C s
128 4.142233 5 C py 342 4.068542 11 C py
Vector 148 Occ=0.000000D+00 E= 5.633890D-01
MO Center= -8.8D-01, 1.0D+00, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.072791 4 C s 189 -9.025889 7 C px
68 8.609329 3 C s 340 8.597424 11 C s
160 8.550030 6 C px 374 -8.020435 12 C px
126 6.706594 5 C s 131 -5.325066 5 C px
344 -5.255454 11 C s 157 -4.391500 6 C py
Vector 149 Occ=0.000000D+00 E= 5.662379D-01
MO Center= -7.5D-01, 1.4D+00, 7.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.128215 12 C pz 162 3.941299 6 C pz
68 3.301230 3 C s 374 -3.151384 12 C px
160 3.060809 6 C px 189 -3.023349 7 C px
97 -2.824880 4 C s 191 -2.834171 7 C pz
344 -2.569089 11 C s 46 2.328202 2 C pz
Vector 150 Occ=0.000000D+00 E= 5.867718D-01
MO Center= -7.1D-01, -3.4D-01, -7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.019547 10 C s 39 -5.995470 2 C s
101 -4.534517 4 C s 344 4.104694 11 C s
189 3.637168 7 C px 130 -3.560831 5 C s
374 3.502497 12 C px 14 3.092109 1 O s
184 -2.999447 7 C s 161 2.671501 6 C py
Vector 151 Occ=0.000000D+00 E= 5.905563D-01
MO Center= -5.3D-01, -3.2D-02, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.158747 10 C s 189 10.447549 7 C px
344 8.524579 11 C s 374 8.343081 12 C px
101 -7.904516 4 C s 160 -6.860106 6 C px
39 -6.595438 2 C s 210 -6.087581 8 Br s
161 5.629884 6 C py 14 5.339324 1 O s
Vector 152 Occ=0.000000D+00 E= 5.946886D-01
MO Center= -7.6D-01, 5.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -2.480006 10 C s 101 2.399728 4 C s
374 -2.343320 12 C px 160 1.952739 6 C px
344 -1.864250 11 C s 376 -1.858849 12 C pz
189 -1.481856 7 C px 162 1.346620 6 C pz
46 1.313686 2 C pz 282 -1.281867 9 C s
Vector 153 Occ=0.000000D+00 E= 5.983878D-01
MO Center= -7.6D-01, 4.9D-01, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.589635 4 C s 210 -6.046113 8 Br s
157 -5.477073 6 C py 68 -5.308952 3 C s
130 5.046595 5 C s 371 5.062496 12 C py
189 4.967918 7 C px 44 4.937090 2 C px
73 -4.792233 3 C px 103 4.773591 4 C py
Vector 154 Occ=0.000000D+00 E= 6.107281D-01
MO Center= 2.3D-01, -4.4D-01, 4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.031924 7 C s 189 8.061625 7 C px
210 -7.986905 8 Br s 39 7.898137 2 C s
223 7.002562 8 Br px 315 -6.769829 10 C s
311 -5.592713 10 C s 287 -5.537611 9 C px
317 5.335130 10 C py 72 -4.561451 3 C s
Vector 155 Occ=0.000000D+00 E= 6.155138D-01
MO Center= -5.5D-01, -6.6D-02, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.044806 6 C pz 376 -2.714318 12 C pz
191 -1.973768 7 C pz 133 -1.914669 5 C pz
314 -1.303774 10 C pz 249 -1.077291 8 Br dxz
42 1.070095 2 C pz 71 -1.000311 3 C pz
343 0.927045 11 C pz 267 0.918265 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.256538D-01
MO Center= 6.7D-01, -3.9D-01, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.462863 8 Br dxz 191 2.046099 7 C pz
126 1.587752 5 C s 97 -1.474470 4 C s
243 -1.387628 8 Br dxz 187 1.095054 7 C pz
162 -1.080702 6 C pz 39 0.989633 2 C s
46 0.926436 2 C pz 282 -0.874003 9 C s
Vector 157 Occ=0.000000D+00 E= 6.309782D-01
MO Center= 1.4D+00, -1.5D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.520190 5 C s 39 3.044157 2 C s
97 -2.655377 4 C s 162 2.478516 6 C pz
133 -2.462096 5 C pz 340 -2.394897 11 C s
311 2.181802 10 C s 104 1.974675 4 C pz
245 -1.781966 8 Br dyz 251 1.675983 8 Br dyz
Vector 158 Occ=0.000000D+00 E= 6.334048D-01
MO Center= -3.6D-01, 4.2D-01, -7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.904038 5 C s 340 -9.921575 11 C s
39 9.201147 2 C s 68 -9.022087 3 C s
311 8.628965 10 C s 184 -5.044915 7 C s
97 -4.709817 4 C s 375 -3.999729 12 C py
315 3.765643 10 C s 287 3.717952 9 C px
Vector 159 Occ=0.000000D+00 E= 6.412112D-01
MO Center= -5.3D-01, 1.0D+00, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.564024 7 C s 189 11.014683 7 C px
68 10.627770 3 C s 287 -7.549785 9 C px
282 -7.465259 9 C s 190 -6.612994 7 C py
73 -6.560738 3 C px 130 6.526265 5 C s
315 -6.455588 10 C s 72 -6.173212 3 C s
Vector 160 Occ=0.000000D+00 E= 6.417387D-01
MO Center= -9.7D-01, 5.9D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.718600 7 C s 189 -4.725534 7 C px
162 4.363391 6 C pz 68 -3.606416 3 C s
376 -3.411893 12 C pz 287 3.008836 9 C px
190 2.681287 7 C py 191 -2.554003 7 C pz
210 2.545454 8 Br s 161 -2.528278 6 C py
Vector 161 Occ=0.000000D+00 E= 6.470808D-01
MO Center= -8.1D-01, 2.3D-01, -6.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 3.444595 9 C s 131 -2.791990 5 C px
315 2.279058 10 C s 102 1.986878 4 C px
347 1.964499 11 C pz 39 1.860491 2 C s
345 1.781497 11 C px 318 -1.745795 10 C pz
74 1.718600 3 C py 97 1.690527 4 C s
Vector 162 Occ=0.000000D+00 E= 6.498063D-01
MO Center= -1.2D+00, -1.8D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.411346 2 C s 282 8.836836 9 C s
287 4.915513 9 C px 345 4.799653 11 C px
315 4.623343 10 C s 317 -4.570330 10 C py
155 -4.415983 6 C s 131 -4.364988 5 C px
184 4.326197 7 C s 14 -3.935136 1 O s
Vector 163 Occ=0.000000D+00 E= 6.554712D-01
MO Center= -6.8D-01, 9.0D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.969736 5 C s 97 10.396160 4 C s
160 10.286400 6 C px 131 -9.933619 5 C px
130 -9.676747 5 C s 374 -9.638043 12 C px
315 9.094921 10 C s 39 -8.998862 2 C s
102 7.828990 4 C px 375 7.767730 12 C py
Vector 164 Occ=0.000000D+00 E= 6.590357D-01
MO Center= -6.6D-01, -1.4D+00, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.735936 10 C py 288 9.352037 9 C py
101 7.570763 4 C s 130 6.206973 5 C s
369 6.220592 12 C s 190 -6.136645 7 C py
287 -5.900137 9 C px 340 -5.825563 11 C s
315 -5.776157 10 C s 431 5.685466 17 H s
Vector 165 Occ=0.000000D+00 E= 6.657091D-01
MO Center= -4.4D-01, 1.3D+00, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 14.346129 10 C s 103 11.182969 4 C py
74 -10.272182 3 C py 344 9.453924 11 C s
282 9.165556 9 C s 45 8.418690 2 C py
161 6.984550 6 C py 39 6.474138 2 C s
130 -6.352308 5 C s 101 -6.307294 4 C s
Vector 166 Occ=0.000000D+00 E= 6.687058D-01
MO Center= -3.4D-01, 4.7D-01, -4.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.535946 12 C pz 315 -3.673647 10 C s
162 -3.431072 6 C pz 184 -2.948561 7 C s
101 2.870541 4 C s 131 -2.818167 5 C px
46 -2.591716 2 C pz 340 -2.584831 11 C s
344 -2.388889 11 C s 68 2.342223 3 C s
Vector 167 Occ=0.000000D+00 E= 6.730491D-01
MO Center= -6.3D-01, -2.1D-01, 8.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.374977 10 C s 101 -4.237367 4 C s
184 3.522930 7 C s 130 -3.012132 5 C s
344 2.854113 11 C s 126 2.712655 5 C s
340 2.660951 11 C s 72 2.620733 3 C s
73 2.497352 3 C px 287 2.501254 9 C px
Vector 168 Occ=0.000000D+00 E= 6.765039D-01
MO Center= -3.3D-01, 1.2D+00, -4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 15.786466 10 C s 97 15.385776 4 C s
340 11.656469 11 C s 101 -10.436199 4 C s
375 9.413687 12 C py 68 -9.001647 3 C s
72 8.148562 3 C s 130 -8.103499 5 C s
288 6.716673 9 C py 102 6.492721 4 C px
Vector 169 Occ=0.000000D+00 E= 6.876793D-01
MO Center= -8.9D-01, -1.8D-01, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -17.243174 10 C s 101 16.575242 4 C s
311 14.011145 10 C s 130 12.810839 5 C s
73 -10.945756 3 C px 72 -9.844446 3 C s
190 -8.960101 7 C py 344 -7.880117 11 C s
282 -7.833712 9 C s 39 7.268293 2 C s
Vector 170 Occ=0.000000D+00 E= 6.947186D-01
MO Center= -1.9D-01, 1.5D-01, -3.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.309275 12 C pz 162 2.165559 6 C pz
184 -2.162768 7 C s 315 -1.644876 10 C s
287 -1.463140 9 C px 375 1.428329 12 C py
131 -1.388579 5 C px 74 1.280252 3 C py
73 -1.226695 3 C px 45 -1.183889 2 C py
Vector 171 Occ=0.000000D+00 E= 6.963893D-01
MO Center= -2.1D-04, -2.7D-01, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.799303 5 C s 282 8.095850 9 C s
184 -7.365373 7 C s 317 7.341106 10 C py
375 6.682333 12 C py 287 -5.544568 9 C px
161 -5.378156 6 C py 345 -5.013928 11 C px
132 4.851178 5 C py 346 -4.838895 11 C py
Vector 172 Occ=0.000000D+00 E= 7.063576D-01
MO Center= -3.3D-01, -1.7D-01, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.066105 10 C s 315 -10.661581 10 C s
68 8.087196 3 C s 369 -6.991524 12 C s
130 6.709763 5 C s 161 -6.352232 6 C py
373 6.343277 12 C s 188 6.283633 7 C s
340 -5.943600 11 C s 101 5.593445 4 C s
Vector 173 Occ=0.000000D+00 E= 7.153398D-01
MO Center= 5.3D-01, -2.3D-01, 1.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.224982 6 C s 282 -8.932031 9 C s
288 6.496006 9 C py 190 -5.845312 7 C py
315 -5.180636 10 C s 432 5.067548 17 H s
130 4.882183 5 C s 287 -4.477139 9 C px
189 4.142270 7 C px 186 -4.022741 7 C py
Vector 174 Occ=0.000000D+00 E= 7.233128D-01
MO Center= -4.2D-01, 3.6D-01, -3.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 1.426510 9 C py 68 1.320056 3 C s
190 -1.249227 7 C py 282 -1.055473 9 C s
155 0.998358 6 C s 130 0.958307 5 C s
162 -0.945982 6 C pz 432 0.923092 17 H s
372 -0.904114 12 C pz 376 0.907302 12 C pz
Vector 175 Occ=0.000000D+00 E= 7.296780D-01
MO Center= 5.2D-01, -3.9D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.979473 7 C px 184 -8.323022 7 C s
210 -7.925934 8 Br s 315 -7.265219 10 C s
282 5.987305 9 C s 188 5.618720 7 C s
161 -5.142641 6 C py 373 4.979988 12 C s
345 4.922026 11 C px 311 4.853955 10 C s
Vector 176 Occ=0.000000D+00 E= 7.377832D-01
MO Center= -1.0D+00, 3.8D-01, -6.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.782741 7 C px 184 -1.403544 7 C s
210 -1.167236 8 Br s 187 1.025269 7 C pz
285 -0.802981 9 C pz 42 -0.719956 2 C pz
191 0.697653 7 C pz 188 0.667519 7 C s
158 -0.659772 6 C pz 71 0.645628 3 C pz
Vector 177 Occ=0.000000D+00 E= 7.456756D-01
MO Center= -6.6D-01, 4.3D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.270905 7 C px 68 5.671769 3 C s
315 4.736783 10 C s 128 -4.298652 5 C py
184 -4.209012 7 C s 98 4.001180 4 C px
317 3.966345 10 C py 101 -3.869151 4 C s
157 -3.783253 6 C py 344 3.722184 11 C s
Vector 178 Occ=0.000000D+00 E= 7.498577D-01
MO Center= -9.8D-01, 3.0D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.944382 10 C s 189 5.184953 7 C px
68 4.915496 3 C s 340 -4.842547 11 C s
101 -4.560523 4 C s 344 4.206383 11 C s
317 3.763149 10 C py 130 -3.516710 5 C s
316 3.510684 10 C px 128 -3.476786 5 C py
Vector 179 Occ=0.000000D+00 E= 7.638800D-01
MO Center= 2.4D-01, -3.4D-01, 3.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.388782 7 C px 160 -7.916983 6 C px
210 -7.707703 8 Br s 374 7.728040 12 C px
311 -7.507833 10 C s 342 -6.541440 11 C py
371 -6.528462 12 C py 282 5.648567 9 C s
184 -5.289609 7 C s 44 -5.225397 2 C px
Vector 180 Occ=0.000000D+00 E= 7.740997D-01
MO Center= -9.3D-01, -7.7D-02, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.575579 2 C s 340 -9.618749 11 C s
155 9.409891 6 C s 369 -8.898007 12 C s
126 -8.459138 5 C s 101 5.312418 4 C s
130 5.118845 5 C s 312 -4.792612 10 C px
73 -4.605026 3 C px 342 4.625145 11 C py
Vector 181 Occ=0.000000D+00 E= 7.763529D-01
MO Center= 4.5D-01, -2.6D-01, 9.2D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.004581 6 C pz 191 -2.428909 7 C pz
39 2.139734 2 C s 376 -2.088731 12 C pz
68 -1.623697 3 C s 158 -1.566121 6 C pz
315 -1.474621 10 C s 369 -1.455977 12 C s
187 1.205104 7 C pz 289 1.188558 9 C pz
Vector 182 Occ=0.000000D+00 E= 7.840499D-01
MO Center= -3.9D-01, 2.0D-01, -3.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.325328 2 C s 68 -10.032235 3 C s
97 8.462465 4 C s 126 -8.115102 5 C s
184 8.125338 7 C s 282 -8.133663 9 C s
157 5.262152 6 C py 312 4.755565 10 C px
371 -4.608197 12 C py 283 4.495810 9 C px
Vector 183 Occ=0.000000D+00 E= 7.930805D-01
MO Center= -8.6D-01, -2.6D-02, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.767883 11 C s 155 12.505210 6 C s
369 -12.493849 12 C s 184 -11.871348 7 C s
311 -11.617301 10 C s 282 9.804433 9 C s
315 -8.110065 10 C s 39 7.413406 2 C s
371 5.533736 12 C py 126 -5.340529 5 C s
Vector 184 Occ=0.000000D+00 E= 8.014505D-01
MO Center= -5.1D-01, -1.8D-01, -3.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.445646 5 C s 97 -7.136966 4 C s
157 -5.756346 6 C py 184 -5.626327 7 C s
315 -4.785798 10 C s 101 4.447263 4 C s
156 -4.106075 6 C px 344 -4.018850 11 C s
189 -3.823157 7 C px 374 -3.836343 12 C px
Vector 185 Occ=0.000000D+00 E= 8.145642D-01
MO Center= -5.9D-02, 6.7D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -3.661309 10 C s 126 3.512355 5 C s
184 -3.110913 7 C s 130 2.753112 5 C s
101 2.518119 4 C s 97 -2.301067 4 C s
72 -2.028476 3 C s 160 -1.954671 6 C px
373 1.736457 12 C s 190 -1.715662 7 C py
Vector 186 Occ=0.000000D+00 E= 8.158248D-01
MO Center= 1.5D-01, 6.1D-01, -9.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.987453 7 C s 126 -3.953963 5 C s
315 3.664763 10 C s 155 -3.249062 6 C s
160 3.071440 6 C px 130 -2.749877 5 C s
44 2.638432 2 C px 374 -2.644052 12 C px
97 2.459846 4 C s 101 -2.265414 4 C s
Vector 187 Occ=0.000000D+00 E= 8.346383D-01
MO Center= 3.4D-01, 3.5D-01, 4.9D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.252896 8 Br fyyz 100 0.903287 4 C pz
265 -0.892622 8 Br fxxz 71 -0.817556 3 C pz
184 0.781664 7 C s 376 -0.768577 12 C pz
315 0.719217 10 C s 267 -0.666606 8 Br fxyz
160 0.649733 6 C px 46 0.646160 2 C pz
Vector 188 Occ=0.000000D+00 E= 8.518402D-01
MO Center= -8.2D-01, -4.8D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.124855 7 C s 155 -8.007455 6 C s
315 6.305296 10 C s 126 5.914488 5 C s
342 5.689307 11 C py 311 5.616828 10 C s
284 -5.532229 9 C py 68 -5.245799 3 C s
101 -4.853210 4 C s 287 4.864864 9 C px
Vector 189 Occ=0.000000D+00 E= 8.645748D-01
MO Center= -7.5D-01, 1.3D+00, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.407775 12 C s 184 9.430409 7 C s
155 -7.749522 6 C s 126 -7.240603 5 C s
99 -6.677044 4 C py 41 6.570341 2 C py
128 -5.380904 5 C py 97 4.972527 4 C s
69 4.800139 3 C px 70 4.771097 3 C py
Vector 190 Occ=0.000000D+00 E= 8.857843D-01
MO Center= 7.2D-01, -8.4D-01, 9.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.991795 8 Br fxyz 314 1.117283 10 C pz
285 -1.075630 9 C pz 156 -1.039670 6 C px
162 -0.944268 6 C pz 158 0.863650 6 C pz
68 -0.781541 3 C s 315 -0.772697 10 C s
184 -0.692899 7 C s 186 0.671178 7 C py
Vector 191 Occ=0.000000D+00 E= 8.870385D-01
MO Center= 1.3D-01, 3.7D-01, -9.0D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.140375 8 Br pz 265 -2.358819 8 Br fxxz
270 -1.793643 8 Br fyyz 216 1.631515 8 Br pz
225 1.113670 8 Br pz 272 -1.117486 8 Br fzzz
100 -1.024584 4 C pz 126 1.026631 5 C s
68 0.963803 3 C s 370 0.962448 12 C px
Vector 192 Occ=0.000000D+00 E= 8.975485D-01
MO Center= -1.2D+00, 6.1D-01, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.373171 2 C py 68 -9.254657 3 C s
370 -8.051971 12 C px 101 7.006602 4 C s
184 -6.759550 7 C s 40 6.232805 2 C px
315 -6.109365 10 C s 369 6.006940 12 C s
14 5.694110 1 O s 189 -5.434057 7 C px
Vector 193 Occ=0.000000D+00 E= 9.242694D-01
MO Center= 6.0D-01, -2.6D-01, 2.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.879051 11 C s 311 9.420893 10 C s
155 8.014018 6 C s 210 6.795024 8 Br s
185 5.901528 7 C px 371 -5.583441 12 C py
39 5.204783 2 C s 247 -5.101889 8 Br dxx
68 -4.787133 3 C s 223 4.790793 8 Br px
Vector 194 Occ=0.000000D+00 E= 9.328321D-01
MO Center= -6.8D-01, 9.6D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.260042 3 C s 155 8.541000 6 C s
39 -7.461274 2 C s 97 -7.025024 4 C s
70 -5.715655 3 C py 369 4.966041 12 C s
40 -4.725546 2 C px 128 4.345373 5 C py
342 -3.799101 11 C py 283 3.727313 9 C px
Vector 195 Occ=0.000000D+00 E= 9.441108D-01
MO Center= -1.8D-01, -9.8D-01, -2.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.728697 9 C s 184 -9.420075 7 C s
315 -8.812357 10 C s 340 7.597408 11 C s
311 -5.102768 10 C s 284 4.997514 9 C py
371 4.994776 12 C py 130 4.816786 5 C s
189 4.818488 7 C px 72 -4.766616 3 C s
Vector 196 Occ=0.000000D+00 E= 9.589663D-01
MO Center= -8.0D-01, -7.2D-03, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.538253 8 Br pz 128 1.524489 5 C py
157 1.518611 6 C py 42 1.125029 2 C pz
155 1.128722 6 C s 272 -1.055255 8 Br fzzz
270 -1.025489 8 Br fyyz 372 -1.006001 12 C pz
374 -0.999068 12 C px 126 -0.931925 5 C s
Vector 197 Occ=0.000000D+00 E= 9.674201D-01
MO Center= 4.8D-01, 6.0D-01, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.188964 5 C py 155 7.175883 6 C s
156 5.984488 6 C px 14 -5.449011 1 O s
370 5.383784 12 C px 98 -5.281796 4 C px
157 4.847365 6 C py 218 -4.345965 8 Br py
39 3.666902 2 C s 185 -3.616153 7 C px
Vector 198 Occ=0.000000D+00 E= 9.813078D-01
MO Center= -6.4D-01, 9.3D-02, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.249789 7 C s 282 -7.524046 9 C s
40 6.582431 2 C px 14 6.091550 1 O s
157 5.876764 6 C py 371 -5.524043 12 C py
210 -5.373499 8 Br s 340 -5.212754 11 C s
44 4.706749 2 C px 185 -4.690269 7 C px
Vector 199 Occ=0.000000D+00 E= 9.847565D-01
MO Center= 1.3D+00, -7.4D-01, 8.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.855570 8 Br pz 272 -4.810211 8 Br fzzz
216 4.672894 8 Br pz 270 -4.538420 8 Br fyyz
225 4.445163 8 Br pz 265 -4.378011 8 Br fxxz
191 -2.988215 7 C pz 162 2.615725 6 C pz
260 -2.572000 8 Br fyyz 262 -2.554249 8 Br fzzz
Vector 200 Occ=0.000000D+00 E= 9.852958D-01
MO Center= 2.9D-01, 1.4D-01, 5.4D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.239574 8 Br pz 272 -2.585742 8 Br fzzz
225 2.520816 8 Br pz 270 -2.447158 8 Br fyyz
216 2.238348 8 Br pz 255 -1.334517 8 Br fxxz
372 1.289744 12 C pz 187 -1.276367 7 C pz
340 1.232874 11 C s 262 -1.215396 8 Br fzzz
Vector 201 Occ=0.000000D+00 E= 1.004445D+00
MO Center= -9.4D-01, 2.1D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.287508 11 C s 371 10.908568 12 C py
369 -9.021164 12 C s 315 -8.615113 10 C s
68 7.862478 3 C s 342 7.448269 11 C py
370 7.356392 12 C px 186 -7.227463 7 C py
39 -6.430949 2 C s 130 5.563297 5 C s
Vector 202 Occ=0.000000D+00 E= 1.011054D+00
MO Center= -3.1D-01, -3.6D-01, -3.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.302495 6 C s 97 -10.493887 4 C s
184 -9.592266 7 C s 39 -8.068019 2 C s
189 7.196066 7 C px 186 -6.897720 7 C py
283 -6.602479 9 C px 156 5.889713 6 C px
128 5.469498 5 C py 369 4.938177 12 C s
Vector 203 Occ=0.000000D+00 E= 1.027007D+00
MO Center= -7.6D-01, 2.8D-02, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.081402 2 C s 68 -14.975053 3 C s
311 14.467816 10 C s 282 -13.341376 9 C s
97 12.643374 4 C s 184 11.662981 7 C s
369 -11.183859 12 C s 340 -10.870290 11 C s
126 -10.693681 5 C s 185 -8.366841 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032856D+00
MO Center= -9.8D-01, -4.0D-01, -4.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.795751 6 C s 184 -1.664319 7 C s
162 1.625707 6 C pz 314 -1.612761 10 C pz
343 1.575901 11 C pz 376 -1.240461 12 C pz
71 -1.046136 3 C pz 329 -0.955290 10 C dyz
42 0.949583 2 C pz 97 -0.946695 4 C s
Vector 205 Occ=0.000000D+00 E= 1.046480D+00
MO Center= -3.9D-01, 1.8D+00, -6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.992465 4 C pz 129 -1.634081 5 C pz
71 -1.447231 3 C pz 68 1.273217 3 C s
311 -1.083653 10 C s 97 -1.059847 4 C s
369 -0.941716 12 C s 126 0.881894 5 C s
104 -0.868341 4 C pz 144 -0.863034 5 C dyz
Vector 206 Occ=0.000000D+00 E= 1.063000D+00
MO Center= -3.3D+00, 1.1D+00, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.409293 7 C s 282 -8.595984 9 C s
369 8.606493 12 C s 340 -8.150964 11 C s
14 -7.465259 1 O s 44 -6.627641 2 C px
311 6.271795 10 C s 155 -4.819032 6 C s
39 4.416914 2 C s 315 4.394774 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078563D+00
MO Center= -4.9D-01, -2.8D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.070938 8 Br s 189 -6.328451 7 C px
369 -5.549263 12 C s 311 -4.017253 10 C s
156 -3.726375 6 C px 282 3.238643 9 C s
370 -3.115355 12 C px 188 -2.779691 7 C s
155 2.646109 6 C s 223 -2.576047 8 Br px
Vector 208 Occ=0.000000D+00 E= 1.082435D+00
MO Center= 1.2D+00, -1.5D-01, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 18.788190 8 Br s 189 -13.973781 7 C px
369 -13.258574 12 C s 311 -9.069019 10 C s
156 -7.147191 6 C px 282 6.857265 9 C s
188 -6.811755 7 C s 223 -6.369423 8 Br px
155 6.303770 6 C s 370 -6.331493 12 C px
Vector 209 Occ=0.000000D+00 E= 1.090018D+00
MO Center= -6.3D-01, 5.5D-01, -3.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 3.969637 8 Br s 189 -2.337801 7 C px
223 -1.726522 8 Br px 184 -1.251966 7 C s
126 1.162939 5 C s 340 -1.138456 11 C s
188 -1.107241 7 C s 217 -1.076157 8 Br px
370 -1.046859 12 C px 209 1.001762 8 Br s
Vector 210 Occ=0.000000D+00 E= 1.095288D+00
MO Center= 3.5D-01, 3.3D-02, 2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.065840 3 C s 155 -12.639512 6 C s
210 -12.254748 8 Br s 97 -11.472307 4 C s
370 8.523496 12 C px 39 -8.204290 2 C s
126 7.552749 5 C s 223 7.410694 8 Br px
184 6.967482 7 C s 41 -6.711180 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112916D+00
MO Center= -9.1D-01, -9.6D-02, -5.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.836744 2 C s 311 -1.822118 10 C s
340 1.826565 11 C s 369 -1.773510 12 C s
282 1.544543 9 C s 46 1.392247 2 C pz
189 -1.126953 7 C px 267 -1.107679 8 Br fxyz
298 1.074877 9 C dxz 55 1.056412 2 C dxz
Vector 212 Occ=0.000000D+00 E= 1.122360D+00
MO Center= -5.2D-01, 6.5D-01, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 12.126516 12 C s 39 -10.585783 2 C s
156 8.495786 6 C px 97 -7.921128 4 C s
340 -7.112544 11 C s 184 -6.851444 7 C s
68 5.664810 3 C s 186 -4.725012 7 C py
223 -4.414236 8 Br px 128 3.929809 5 C py
Vector 213 Occ=0.000000D+00 E= 1.127173D+00
MO Center= -1.0D+00, 5.6D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.375141 2 C s 184 -11.409712 7 C s
370 10.388408 12 C px 156 9.129825 6 C px
186 -8.649765 7 C py 371 -8.435852 12 C py
369 -8.220924 12 C s 155 7.645392 6 C s
41 -7.433161 2 C py 68 -7.291808 3 C s
Vector 214 Occ=0.000000D+00 E= 1.133188D+00
MO Center= -5.3D-01, 9.0D-01, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 27.942863 5 C s 68 22.438732 3 C s
97 -21.497591 4 C s 155 -19.967089 6 C s
127 -12.228925 5 C px 99 10.139475 4 C py
157 -8.192733 6 C py 41 -7.497391 2 C py
70 -7.426891 3 C py 39 -7.069737 2 C s
Vector 215 Occ=0.000000D+00 E= 1.139409D+00
MO Center= -2.1D+00, 8.5D-01, -2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.063961 6 C s 126 10.972087 5 C s
340 10.182097 11 C s 97 -9.876844 4 C s
282 8.790078 9 C s 311 -7.281675 10 C s
68 7.148874 3 C s 370 6.674177 12 C px
127 -6.250982 5 C px 184 -6.208469 7 C s
Vector 216 Occ=0.000000D+00 E= 1.143817D+00
MO Center= -1.0D+00, 3.7D-02, 5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 16.204937 11 C s 155 -12.972346 6 C s
282 10.196141 9 C s 370 8.428762 12 C px
311 -7.806641 10 C s 371 7.585884 12 C py
97 -7.074292 4 C s 39 -6.146501 2 C s
156 6.141118 6 C px 210 5.492743 8 Br s
Vector 217 Occ=0.000000D+00 E= 1.156375D+00
MO Center= -9.3D-01, -5.4D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.852442 2 C s 282 -10.559678 9 C s
97 7.421676 4 C s 126 -7.233047 5 C s
210 7.002274 8 Br s 315 6.202637 10 C s
41 -6.039335 2 C py 370 5.996175 12 C px
371 -5.722071 12 C py 186 -5.300788 7 C py
Vector 218 Occ=0.000000D+00 E= 1.157431D+00
MO Center= -3.4D-01, -3.4D-01, -5.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 3.206145 12 C s 265 2.858945 8 Br fxxz
282 -2.143906 9 C s 311 1.680764 10 C s
219 -1.609315 8 Br pz 184 1.565474 7 C s
187 -1.459968 7 C pz 155 -1.257489 6 C s
356 -1.124677 11 C dxz 376 1.118348 12 C pz
Vector 219 Occ=0.000000D+00 E= 1.166355D+00
MO Center= -5.2D-01, 6.0D-01, -2.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.974040 4 C s 39 8.546681 2 C s
370 7.334430 12 C px 315 -6.439213 10 C s
184 -6.191763 7 C s 156 6.104806 6 C px
282 5.096829 9 C s 340 -5.115872 11 C s
157 -5.049750 6 C py 371 -5.046128 12 C py
Vector 220 Occ=0.000000D+00 E= 1.172491D+00
MO Center= -8.6D-01, 8.0D-02, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.183230 12 C s 126 13.887375 5 C s
184 13.265620 7 C s 340 -12.990229 11 C s
155 -11.957385 6 C s 282 -9.868114 9 C s
97 -6.537250 4 C s 39 -6.278046 2 C s
342 -5.106819 11 C py 341 -4.708537 11 C px
Vector 221 Occ=0.000000D+00 E= 1.177196D+00
MO Center= -7.0D-01, -5.3D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.603938 10 C s 340 -19.101791 11 C s
282 -16.832933 9 C s 126 15.428369 5 C s
369 13.629500 12 C s 97 -11.370159 4 C s
313 11.244384 10 C py 155 -10.262802 6 C s
184 9.807247 7 C s 39 -9.523893 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203128D+00
MO Center= -4.7D-01, -8.8D-02, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 19.960268 9 C s 311 -18.178030 10 C s
340 15.514031 11 C s 369 -13.663572 12 C s
39 9.976813 2 C s 184 -9.431425 7 C s
155 8.873725 6 C s 186 8.871550 7 C py
341 7.230254 11 C px 284 7.050098 9 C py
Vector 223 Occ=0.000000D+00 E= 1.210889D+00
MO Center= -4.1D-01, 6.0D-01, -3.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.583490 6 C s 369 -15.925527 12 C s
126 13.700340 5 C s 39 -13.154211 2 C s
156 -11.919649 6 C px 370 -11.356930 12 C px
371 9.942656 12 C py 157 -9.258892 6 C py
340 8.793757 11 C s 282 8.152336 9 C s
Vector 224 Occ=0.000000D+00 E= 1.219152D+00
MO Center= -1.0D+00, 6.4D-01, 7.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.929818 6 C s 370 -9.661601 12 C px
39 -7.887021 2 C s 68 -7.573592 3 C s
41 7.531599 2 C py 189 5.460218 7 C px
340 -5.323334 11 C s 156 -5.048716 6 C px
282 3.958669 9 C s 14 3.662479 1 O s
Vector 225 Occ=0.000000D+00 E= 1.221486D+00
MO Center= -1.2D+00, 1.0D+00, -1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.496819 6 C s 39 11.397580 2 C s
41 -9.830707 2 C py 68 9.777575 3 C s
370 9.695685 12 C px 369 -8.304767 12 C s
340 6.840024 11 C s 14 -4.689986 1 O s
44 -4.186167 2 C px 69 -4.022638 3 C px
Vector 226 Occ=0.000000D+00 E= 1.229997D+00
MO Center= -1.4D-02, 2.3D-01, -7.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.805245 12 C s 282 18.267952 9 C s
186 15.595659 7 C py 184 14.838842 7 C s
156 -12.147180 6 C px 157 11.118374 6 C py
189 10.473246 7 C px 39 10.316235 2 C s
97 -7.847021 4 C s 371 -6.892297 12 C py
Vector 227 Occ=0.000000D+00 E= 1.244712D+00
MO Center= -5.3D-01, -1.0D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.655934 5 C s 369 -10.313687 12 C s
156 -10.244255 6 C px 97 -9.853847 4 C s
370 -8.882323 12 C px 184 7.578047 7 C s
155 7.257313 6 C s 68 6.560167 3 C s
40 -4.260812 2 C px 185 4.270868 7 C px
Vector 228 Occ=0.000000D+00 E= 1.250036D+00
MO Center= -6.6D-01, 4.7D-01, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.956487 4 C s 369 -24.374532 12 C s
68 -23.798164 3 C s 39 21.554258 2 C s
157 21.248427 6 C py 371 -20.423861 12 C py
184 19.426976 7 C s 126 -17.736024 5 C s
311 14.940583 10 C s 186 14.578359 7 C py
Vector 229 Occ=0.000000D+00 E= 1.265018D+00
MO Center= -9.9D-01, 1.1D+00, -6.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.706016 12 C s 155 -5.531374 6 C s
97 -4.937916 4 C s 311 4.194874 10 C s
126 4.143588 5 C s 156 3.601549 6 C px
68 3.378834 3 C s 40 -3.242848 2 C px
282 -3.126611 9 C s 370 3.129043 12 C px
Vector 230 Occ=0.000000D+00 E= 1.270447D+00
MO Center= -7.4D-01, 4.1D-01, -3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 28.015608 9 C s 369 -27.608678 12 C s
311 -25.276459 10 C s 155 23.172905 6 C s
156 -17.607753 6 C px 185 17.652201 7 C px
370 -16.444134 12 C px 340 16.170378 11 C s
184 -15.567061 7 C s 157 -14.637325 6 C py
Vector 231 Occ=0.000000D+00 E= 1.276390D+00
MO Center= -1.0D+00, 3.1D-01, -3.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.109088 6 C s 68 -19.812602 3 C s
126 -18.384326 5 C s 39 16.531627 2 C s
369 -16.233127 12 C s 40 13.783115 2 C px
97 12.048163 4 C s 371 -11.954309 12 C py
282 -10.320321 9 C s 70 9.435247 3 C py
Vector 232 Occ=0.000000D+00 E= 1.289767D+00
MO Center= -1.0D+00, -2.8D-01, 1.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 36.737614 7 C s 340 -36.691615 11 C s
157 24.290071 6 C py 371 -20.698976 12 C py
311 19.088766 10 C s 126 -18.883334 5 C s
282 -17.321592 9 C s 185 -15.999115 7 C px
39 14.036388 2 C s 369 13.214698 12 C s
Vector 233 Occ=0.000000D+00 E= 1.304068D+00
MO Center= -8.5D-01, 1.1D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.889641 11 C s 39 -6.222588 2 C s
311 -5.407308 10 C s 371 5.188246 12 C py
184 -4.972905 7 C s 282 4.412661 9 C s
126 4.275794 5 C s 157 -4.271925 6 C py
185 3.062094 7 C px 341 2.933920 11 C px
Vector 234 Occ=0.000000D+00 E= 1.309972D+00
MO Center= -5.7D-01, 5.3D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.382480 7 C s 155 -15.046255 6 C s
157 13.505959 6 C py 185 -12.078736 7 C px
97 11.965073 4 C s 39 -10.875297 2 C s
282 -8.250830 9 C s 126 -7.883950 5 C s
315 6.951221 10 C s 98 -6.615921 4 C px
Vector 235 Occ=0.000000D+00 E= 1.311945D+00
MO Center= -2.7D-01, -2.8D-01, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.461768 12 C s 126 6.920798 5 C s
311 -6.912181 10 C s 342 -6.499741 11 C py
68 -5.834265 3 C s 315 5.109737 10 C s
312 4.715068 10 C px 130 -4.398313 5 C s
39 -4.298662 2 C s 72 4.141783 3 C s
Vector 236 Occ=0.000000D+00 E= 1.321195D+00
MO Center= -6.3D-01, 2.6D-01, -6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.650963 3 C dyz 329 -1.574555 10 C dyz
369 -1.557735 12 C s 376 -1.484802 12 C pz
265 1.449475 8 Br fxxz 171 1.251947 6 C dxz
327 1.151494 10 C dxz 162 1.131258 6 C pz
115 -1.098716 4 C dyz 342 0.999895 11 C py
Vector 237 Occ=0.000000D+00 E= 1.325665D+00
MO Center= -9.4D-01, 7.0D-01, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.850558 2 C s 155 -10.624769 6 C s
68 -9.398379 3 C s 369 -8.979077 12 C s
315 6.392705 10 C s 40 6.271408 2 C px
97 6.022464 4 C s 101 -5.221075 4 C s
344 5.033554 11 C s 374 4.606796 12 C px
Vector 238 Occ=0.000000D+00 E= 1.342003D+00
MO Center= -6.8D-01, 3.3D-02, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.291133 7 C s 311 12.734381 10 C s
126 -10.821689 5 C s 282 -10.762932 9 C s
156 -10.037669 6 C px 157 10.076334 6 C py
315 -10.064650 10 C s 283 8.412579 9 C px
130 8.176754 5 C s 98 7.979984 4 C px
Vector 239 Occ=0.000000D+00 E= 1.355244D+00
MO Center= -1.7D-01, 2.2D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -9.903665 6 C px 128 -9.776555 5 C py
126 9.274932 5 C s 184 -6.945195 7 C s
185 6.426000 7 C px 39 5.543493 2 C s
98 5.383997 4 C px 282 5.180344 9 C s
157 -4.969692 6 C py 155 -3.858024 6 C s
Vector 240 Occ=0.000000D+00 E= 1.361146D+00
MO Center= -7.2D-01, 1.9D-01, -8.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.015589 3 C s 155 -4.984797 6 C s
126 4.097675 5 C s 39 -3.949577 2 C s
97 -3.058850 4 C s 40 -2.841643 2 C px
371 2.614261 12 C py 98 2.066925 4 C px
156 -2.050343 6 C px 10 -2.002164 1 O s
Vector 241 Occ=0.000000D+00 E= 1.372233D+00
MO Center= -5.2D-01, 3.9D-01, -3.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.571041 6 C s 369 -15.899360 12 C s
311 -14.825584 10 C s 97 14.587096 4 C s
126 -10.661865 5 C s 186 -10.464196 7 C py
283 -8.018249 9 C px 340 7.103674 11 C s
315 6.911068 10 C s 185 6.504264 7 C px
Vector 242 Occ=0.000000D+00 E= 1.376796D+00
MO Center= -5.3D-01, 4.4D-01, -1.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.917246 5 C s 155 -21.884667 6 C s
68 21.232837 3 C s 39 -18.997141 2 C s
97 -13.189196 4 C s 371 11.927250 12 C py
40 -11.697352 2 C px 156 -11.527856 6 C px
340 10.695655 11 C s 186 8.171011 7 C py
Vector 243 Occ=0.000000D+00 E= 1.392663D+00
MO Center= -3.6D-01, 8.7D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.440880 6 C s 311 8.474022 10 C s
312 8.090071 10 C px 340 -7.412061 11 C s
342 -7.170305 11 C py 282 -7.042580 9 C s
283 7.066153 9 C px 128 6.944100 5 C py
184 -6.946303 7 C s 69 -5.752304 3 C px
Vector 244 Occ=0.000000D+00 E= 1.398445D+00
MO Center= -9.9D-01, -3.2D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.398283 4 C s 68 -13.753362 3 C s
126 -8.840460 5 C s 371 -5.849529 12 C py
282 5.508832 9 C s 40 5.420486 2 C px
39 5.383694 2 C s 99 -4.875320 4 C py
342 -4.779512 11 C py 127 4.074068 5 C px
Vector 245 Occ=0.000000D+00 E= 1.405166D+00
MO Center= -9.0D-02, -5.5D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.629609 12 C px 342 14.432048 11 C py
312 -12.443538 10 C px 283 -11.167271 9 C px
156 9.503587 6 C px 126 9.002721 5 C s
186 -9.002710 7 C py 189 -7.616300 7 C px
210 7.255189 8 Br s 155 -7.132641 6 C s
Vector 246 Occ=0.000000D+00 E= 1.426262D+00
MO Center= -9.7D-01, 5.5D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.664226 6 C s 184 -16.929462 7 C s
369 -11.053670 12 C s 126 9.458989 5 C s
39 -8.685126 2 C s 185 7.673013 7 C px
157 -7.628438 6 C py 340 -6.973211 11 C s
311 5.969683 10 C s 70 -5.921413 3 C py
Vector 247 Occ=0.000000D+00 E= 1.437711D+00
MO Center= -7.9D-01, 2.7D-02, -6.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.630157 6 C s 184 -3.040803 7 C s
265 2.313510 8 Br fxxz 200 -2.231159 7 C dxz
39 -1.934277 2 C s 356 1.841778 11 C dxz
387 1.663572 12 C dyz 369 -1.394487 12 C s
370 -1.377299 12 C px 86 -1.291760 3 C dyz
Vector 248 Occ=0.000000D+00 E= 1.451875D+00
MO Center= -9.2D-01, 7.0D-01, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.040478 4 C s 282 -7.732435 9 C s
40 -6.969605 2 C px 369 5.806965 12 C s
10 -5.465671 1 O s 370 5.220766 12 C px
157 -5.072372 6 C py 371 4.752213 12 C py
68 4.701030 3 C s 185 4.707308 7 C px
Vector 249 Occ=0.000000D+00 E= 1.459422D+00
MO Center= -1.7D+00, 7.7D-01, -8.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.737942 3 C s 340 -10.429695 11 C s
39 -9.929173 2 C s 155 6.112333 6 C s
184 -5.553575 7 C s 14 4.399382 1 O s
97 -4.396676 4 C s 371 -3.559324 12 C py
64 -3.353795 3 C s 391 -3.311691 13 H s
Vector 250 Occ=0.000000D+00 E= 1.473255D+00
MO Center= -1.9D+00, 2.0D-01, -8.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.994641 12 C s 39 18.109957 2 C s
371 -13.790580 12 C py 184 12.043832 7 C s
41 -9.680458 2 C py 157 8.453336 6 C py
40 7.533720 2 C px 282 -6.828866 9 C s
68 -6.612701 3 C s 370 5.661532 12 C px
Vector 251 Occ=0.000000D+00 E= 1.480150D+00
MO Center= -1.3D+00, 3.8D-02, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.202759 3 C s 39 -12.794193 2 C s
41 -10.206186 2 C py 340 10.072141 11 C s
97 -9.586517 4 C s 370 9.476468 12 C px
128 9.265115 5 C py 156 8.955192 6 C px
70 -8.241652 3 C py 157 6.816296 6 C py
Vector 252 Occ=0.000000D+00 E= 1.483377D+00
MO Center= -7.5D-01, 1.5D+00, -3.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.154750 3 C s 39 -18.856227 2 C s
184 -14.151769 7 C s 282 11.120536 9 C s
40 -10.243378 2 C px 371 9.326055 12 C py
157 -9.251168 6 C py 97 -8.795797 4 C s
10 -7.996061 1 O s 128 -7.510967 5 C py
Vector 253 Occ=0.000000D+00 E= 1.493857D+00
MO Center= -7.5D-01, 8.5D-01, -6.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.157836 3 C s 115 2.474670 4 C dyz
157 -2.125731 6 C py 371 2.020148 12 C py
86 -2.000061 3 C dyz 97 -1.885521 4 C s
142 -1.668663 5 C dxz 300 1.598868 9 C dyz
39 -1.552801 2 C s 40 -1.529459 2 C px
Vector 254 Occ=0.000000D+00 E= 1.496901D+00
MO Center= -8.4D-01, -2.9D-01, -5.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.249420 10 C dyz 356 -1.904905 11 C dxz
300 -1.844631 9 C dyz 113 1.815397 4 C dxz
162 1.539761 6 C pz 84 1.511318 3 C dxz
376 -1.505048 12 C pz 142 -1.447150 5 C dxz
144 -1.186815 5 C dyz 327 1.180548 10 C dxz
Vector 255 Occ=0.000000D+00 E= 1.501494D+00
MO Center= -6.5D-01, -1.6D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.053794 7 C s 282 -12.729592 9 C s
157 -9.350231 6 C py 369 -8.312838 12 C s
186 -6.527030 7 C py 39 6.409315 2 C s
128 -6.009677 5 C py 284 -5.842912 9 C py
371 5.597345 12 C py 41 5.250091 2 C py
Vector 256 Occ=0.000000D+00 E= 1.509566D+00
MO Center= -9.1D-01, 3.2D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.948159 6 C s 282 9.300511 9 C s
370 -7.487410 12 C px 371 -6.319836 12 C py
340 -5.873130 11 C s 68 4.765957 3 C s
157 4.667618 6 C py 342 -4.401286 11 C py
156 -4.034891 6 C px 184 -3.920321 7 C s
Vector 257 Occ=0.000000D+00 E= 1.535858D+00
MO Center= -4.8D-01, 1.8D+00, -3.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.621136 12 C px 156 18.573094 6 C px
184 -13.349032 7 C s 97 -12.572755 4 C s
128 12.149729 5 C py 41 -11.701583 2 C py
340 10.772061 11 C s 68 10.062126 3 C s
315 -8.414947 10 C s 369 -8.294712 12 C s
Vector 258 Occ=0.000000D+00 E= 1.549428D+00
MO Center= -1.2D+00, -9.8D-01, -8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.770391 6 C s 369 -29.089738 12 C s
39 16.171618 2 C s 370 -15.067991 12 C px
101 12.617861 4 C s 156 -11.924221 6 C px
126 -11.796607 5 C s 315 -11.818583 10 C s
68 -10.530769 3 C s 184 -10.186813 7 C s
Vector 259 Occ=0.000000D+00 E= 1.557145D+00
MO Center= -4.5D-01, 1.8D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 23.693452 6 C px 370 22.246425 12 C px
369 14.167444 12 C s 186 -13.369709 7 C py
342 12.186654 11 C py 126 -11.824004 5 C s
311 8.311122 10 C s 371 8.011034 12 C py
97 7.965365 4 C s 155 -7.312756 6 C s
Vector 260 Occ=0.000000D+00 E= 1.568101D+00
MO Center= -9.1D-01, 4.4D-02, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 44.084889 6 C s 369 -41.146213 12 C s
184 -32.299952 7 C s 39 25.120627 2 C s
282 25.235396 9 C s 311 -24.116159 10 C s
340 24.028641 11 C s 126 -22.351622 5 C s
68 -21.693208 3 C s 97 19.076809 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653440D+00
MO Center= -1.0D+00, 8.7D-01, -8.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.881929 10 C s 282 -6.871411 9 C s
369 6.528033 12 C s 340 -5.584697 11 C s
131 4.401940 5 C px 186 -4.418633 7 C py
74 -4.172595 3 C py 341 -3.881836 11 C px
69 3.373896 3 C px 156 3.323390 6 C px
Vector 262 Occ=0.000000D+00 E= 1.658591D+00
MO Center= -5.3D-01, 2.9D-01, 3.4D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.141829 6 C dyz 311 2.563980 10 C s
282 -2.330371 9 C s 200 -2.236942 7 C dxz
387 -2.106869 12 C dyz 369 2.048035 12 C s
155 -1.916745 6 C s 265 1.883441 8 Br fxxz
340 -1.887472 11 C s 142 1.697937 5 C dxz
Vector 263 Occ=0.000000D+00 E= 1.673989D+00
MO Center= -7.6D-01, 9.4D-01, -5.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.373446 11 C s 369 -7.410705 12 C s
97 7.084564 4 C s 126 -6.944033 5 C s
311 -6.291462 10 C s 161 4.531158 6 C py
342 4.319965 11 C py 103 4.220095 4 C py
371 4.091994 12 C py 155 3.973364 6 C s
Vector 264 Occ=0.000000D+00 E= 1.680526D+00
MO Center= -1.1D+00, -1.6D-02, -6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.474434 6 C s 97 6.340740 4 C s
185 -5.364501 7 C px 370 4.928565 12 C px
39 4.887420 2 C s 340 4.524399 11 C s
209 -4.221184 8 Br s 156 4.034356 6 C px
157 3.777266 6 C py 126 -3.722100 5 C s
Vector 265 Occ=0.000000D+00 E= 1.713297D+00
MO Center= -5.9D-01, -2.0D-01, -2.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.641378 12 C s 39 -6.429557 2 C s
126 -5.137797 5 C s 157 3.668451 6 C py
340 -3.610860 11 C s 315 -3.587096 10 C s
287 -3.413520 9 C px 185 -3.328483 7 C px
41 3.261657 2 C py 430 3.211211 17 H s
Vector 266 Occ=0.000000D+00 E= 1.719110D+00
MO Center= -1.1D+00, 1.5D-01, -6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.244278 6 C dxz 385 2.843019 12 C dxz
202 -2.642186 7 C dyz 358 2.050013 11 C dyz
298 -1.584241 9 C dxz 327 -1.534286 10 C dxz
144 1.435151 5 C dyz 300 -1.292489 9 C dyz
329 1.147249 10 C dyz 267 -1.135941 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.742620D+00
MO Center= -1.2D+00, 7.9D-01, -6.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.480389 6 C s 184 -8.215105 7 C s
311 -7.382233 10 C s 340 6.210378 11 C s
126 -6.063337 5 C s 209 5.437815 8 Br s
369 -5.402370 12 C s 97 5.116651 4 C s
282 4.374853 9 C s 68 -4.309971 3 C s
Vector 268 Occ=0.000000D+00 E= 1.758099D+00
MO Center= 2.3D-01, -2.2D-01, -1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.824689 5 C s 157 -9.549335 6 C py
186 -8.312784 7 C py 39 -7.513955 2 C s
97 -7.466803 4 C s 369 7.493983 12 C s
189 7.264315 7 C px 371 6.286165 12 C py
210 -5.985853 8 Br s 209 -5.643473 8 Br s
Vector 269 Occ=0.000000D+00 E= 1.864935D+00
MO Center= -1.7D+00, 5.7D-01, -6.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.328900 12 C py 68 5.943601 3 C s
156 5.869303 6 C px 186 -5.682049 7 C py
40 -5.622730 2 C px 340 5.601594 11 C s
370 4.686466 12 C px 39 -4.354978 2 C s
369 4.268694 12 C s 209 -4.116159 8 Br s
Vector 270 Occ=0.000000D+00 E= 1.905975D+00
MO Center= -2.5D+00, 1.3D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.456520 2 C dyz 385 -1.961380 12 C dxz
209 1.726062 8 Br s 28 -1.710717 1 O dyz
84 1.626018 3 C dxz 171 -1.611061 6 C dxz
144 -1.481147 5 C dyz 113 1.321112 4 C dxz
387 1.156338 12 C dyz 370 1.103029 12 C px
Vector 271 Occ=0.000000D+00 E= 1.917443D+00
MO Center= 9.3D-02, 1.2D+00, -9.2D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 21.195059 8 Br s 241 -8.359987 8 Br dxx
210 7.230926 8 Br s 208 -7.130178 8 Br s
246 -6.399899 8 Br dzz 244 -6.121296 8 Br dyy
126 4.698025 5 C s 68 -4.636831 3 C s
247 -3.974003 8 Br dxx 250 -3.716448 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.932366D+00
MO Center= 3.7D-01, -5.7D-01, 6.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.610627 8 Br s 126 -11.160779 5 C s
282 -9.846194 9 C s 155 9.160535 6 C s
68 -8.813883 3 C s 97 8.488117 4 C s
157 8.371875 6 C py 371 -8.160614 12 C py
340 -7.827255 11 C s 39 7.337436 2 C s
Vector 273 Occ=0.000000D+00 E= 1.944998D+00
MO Center= -1.3D-01, -1.6D+00, -2.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 30.808334 8 Br s 210 12.658781 8 Br s
241 -10.992339 8 Br dxx 208 -10.182310 8 Br s
244 -9.275016 8 Br dyy 246 -9.241845 8 Br dzz
282 8.779520 9 C s 189 -5.621872 7 C px
247 -5.534104 8 Br dxx 250 -5.129653 8 Br dyy
Vector 274 Occ=0.000000D+00 E= 1.970655D+00
MO Center= 6.6D-01, 1.5D-02, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 42.720227 8 Br s 210 15.509618 8 Br s
208 -13.787996 8 Br s 241 -13.703271 8 Br dxx
244 -12.801843 8 Br dyy 246 -12.298602 8 Br dzz
156 -9.955345 6 C px 126 8.220011 5 C s
282 7.812369 9 C s 370 -7.696615 12 C px
Vector 275 Occ=0.000000D+00 E= 1.989489D+00
MO Center= 1.2D+00, 2.2D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.223270 4 C s 126 -6.305731 5 C s
68 -5.917993 3 C s 157 4.727876 6 C py
39 3.646231 2 C s 69 -3.648589 3 C px
112 -3.395035 4 C dxy 371 -3.296673 12 C py
127 3.274624 5 C px 83 -2.981170 3 C dxy
Vector 276 Occ=0.000000D+00 E= 1.991520D+00
MO Center= 8.5D-01, 5.3D-01, -1.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.781282 4 C s 126 -6.799795 5 C s
68 -6.295463 3 C s 157 4.771059 6 C py
69 -4.095108 3 C px 112 -3.844813 4 C dxy
39 3.747630 2 C s 127 3.441916 5 C px
83 -3.393036 3 C dxy 371 -3.208775 12 C py
Vector 277 Occ=0.000000D+00 E= 2.016042D+00
MO Center= -1.8D+00, 9.1D-01, -4.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.512247 2 C dxz 209 -2.199910 8 Br s
340 1.813475 11 C s 26 1.799258 1 O dxz
257 -1.779022 8 Br fxyz 311 -1.670677 10 C s
68 1.602564 3 C s 157 -1.543548 6 C py
97 -1.533587 4 C s 126 1.535748 5 C s
Vector 278 Occ=0.000000D+00 E= 2.020668D+00
MO Center= -9.8D-01, -1.4D+00, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.370475 10 C s 340 -11.805981 11 C s
209 9.709059 8 Br s 282 -9.464798 9 C s
369 6.717455 12 C s 184 6.615509 7 C s
157 6.088143 6 C py 371 -6.001940 12 C py
185 -5.691946 7 C px 341 -5.449828 11 C px
Vector 279 Occ=0.000000D+00 E= 2.038215D+00
MO Center= 2.3D+00, -8.6D-01, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.207628 8 Br fyyz 270 -2.143650 8 Br fyyz
209 1.910272 8 Br s 262 -1.186707 8 Br fzzz
257 0.880853 8 Br fxyz 272 0.877753 8 Br fzzz
340 -0.826221 11 C s 311 0.649920 10 C s
370 -0.607218 12 C px 208 -0.566127 8 Br s
Vector 280 Occ=0.000000D+00 E= 2.058938D+00
MO Center= 1.1D-01, 1.7D-01, -5.4D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.257097 8 Br s 210 4.311501 8 Br s
241 -3.815148 8 Br dxx 246 -3.563564 8 Br dzz
208 -3.483478 8 Br s 370 -3.409554 12 C px
315 3.140720 10 C s 188 -2.849899 7 C s
340 -2.832504 11 C s 56 -2.576006 2 C dyy
Vector 281 Occ=0.000000D+00 E= 2.068517D+00
MO Center= 1.9D+00, -5.9D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.013191 8 Br fxyz 267 -2.821163 8 Br fxyz
209 -2.046310 8 Br s 243 -1.706247 8 Br dxz
219 1.527521 8 Br pz 255 -1.452676 8 Br fxxz
237 1.385311 8 Br dxz 162 -1.070908 6 C pz
191 0.934153 7 C pz 265 0.893467 8 Br fxxz
Vector 282 Occ=0.000000D+00 E= 2.074691D+00
MO Center= 2.0D+00, -9.2D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.627316 8 Br pz 243 -2.547276 8 Br dxz
257 -2.272142 8 Br fxyz 209 -2.225316 8 Br s
255 -2.206365 8 Br fxxz 237 2.078810 8 Br dxz
216 1.506356 8 Br pz 267 1.488541 8 Br fxyz
270 -1.477622 8 Br fyyz 265 1.114797 8 Br fxxz
Vector 283 Occ=0.000000D+00 E= 2.084251D+00
MO Center= 1.5D+00, -9.4D-01, 6.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.945687 8 Br s 282 5.876456 9 C s
210 5.710738 8 Br s 244 -5.499737 8 Br dyy
184 -5.356020 7 C s 208 -5.090171 8 Br s
311 -4.957705 10 C s 340 4.756590 11 C s
241 -4.203378 8 Br dxx 246 -4.045790 8 Br dzz
Vector 284 Occ=0.000000D+00 E= 2.106556D+00
MO Center= 1.1D+00, -4.1D-01, 3.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 32.051978 8 Br s 210 12.552429 8 Br s
369 -10.146006 12 C s 246 -9.824958 8 Br dzz
208 -9.537523 8 Br s 244 -8.443483 8 Br dyy
156 -8.040404 6 C px 241 -7.105442 8 Br dxx
370 -6.269472 12 C px 188 -5.749674 7 C s
Vector 285 Occ=0.000000D+00 E= 2.118046D+00
MO Center= 2.3D+00, -8.4D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.391004 8 Br s 255 -2.820985 8 Br fxxz
265 2.304324 8 Br fxxz 243 1.697556 8 Br dxz
210 1.664364 8 Br s 260 1.387480 8 Br fyyz
249 -1.315026 8 Br dxz 208 -1.293793 8 Br s
246 -1.293642 8 Br dzz 237 -1.205515 8 Br dxz
Vector 286 Occ=0.000000D+00 E= 2.121308D+00
MO Center= 1.2D+00, -7.5D-02, 5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.612307 7 C px 169 3.582080 6 C dxx
155 3.540608 6 C s 383 -3.363806 12 C dxx
209 3.284436 8 Br s 218 -3.091587 8 Br py
370 -3.055310 12 C px 93 2.839637 4 C s
141 2.803174 5 C dxy 365 -2.793417 12 C s
Vector 287 Occ=0.000000D+00 E= 2.146119D+00
MO Center= 1.0D+00, -4.4D-01, 4.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 12.771975 8 Br s 155 7.535041 6 C s
184 -7.138125 7 C s 186 -7.154301 7 C py
157 -5.679571 6 C py 210 5.241789 8 Br s
218 4.667066 8 Br py 156 3.734888 6 C px
208 -3.665995 8 Br s 246 -3.613172 8 Br dzz
Vector 288 Occ=0.000000D+00 E= 2.185893D+00
MO Center= -6.7D-01, 2.4D-01, -3.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.603088 12 C dyy 68 4.249948 3 C s
97 -4.201912 4 C s 40 -4.107720 2 C px
126 3.694271 5 C s 282 -3.323712 9 C s
430 -3.233762 17 H s 297 -3.097092 9 C dxy
14 -3.076485 1 O s 155 -3.090511 6 C s
Vector 289 Occ=0.000000D+00 E= 2.220401D+00
MO Center= 1.4D+00, -1.9D-01, 5.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -10.146743 8 Br s 155 9.292102 6 C s
186 -7.814871 7 C py 340 -6.522927 11 C s
282 -6.372292 9 C s 218 6.163840 8 Br py
210 -5.547762 8 Br s 189 5.181998 7 C px
156 4.467246 6 C px 311 3.660664 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249295D+00
MO Center= -6.1D-01, 5.3D-01, -3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.281786 8 Br s 140 7.941972 5 C dxx
420 -7.031485 16 H s 122 6.355339 5 C s
114 -5.585016 4 C dyy 410 5.200330 15 H s
210 5.066622 8 Br s 93 -4.913129 4 C s
172 -4.603946 6 C dyy 354 -4.334470 11 C dxx
Vector 291 Occ=0.000000D+00 E= 2.255983D+00
MO Center= 9.9D-01, -1.4D-01, 4.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.643663 8 Br s 210 7.544520 8 Br s
155 -7.282453 6 C s 244 -5.008715 8 Br dyy
208 -4.897010 8 Br s 223 -4.840999 8 Br px
246 -4.625345 8 Br dzz 400 -4.536599 14 H s
268 4.285805 8 Br fxzz 370 4.113958 12 C px
Vector 292 Occ=0.000000D+00 E= 2.297397D+00
MO Center= -4.8D-01, -1.2D-01, -3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -7.563665 18 H s 328 7.465973 10 C dyy
307 7.090860 10 C s 209 6.552431 8 Br s
354 -6.488327 11 C dxx 410 -5.818021 15 H s
400 5.657610 14 H s 450 5.538383 19 H s
336 -5.211650 11 C s 114 5.142537 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339611D+00
MO Center= 2.5D+00, -9.1D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.541804 8 Br pz 216 15.203096 8 Br pz
222 -8.912353 8 Br pz 265 -8.661146 8 Br fxxz
270 -8.646942 8 Br fyyz 272 -8.646929 8 Br fzzz
255 -7.504343 8 Br fxxz 260 -7.478373 8 Br fyyz
262 -7.476210 8 Br fzzz 225 4.703813 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.347048D+00
MO Center= -1.5D-01, -1.6D-01, -7.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.158443 8 Br s 210 10.506216 8 Br s
184 -8.908001 7 C s 223 -6.520175 8 Br px
39 -6.347543 2 C s 450 -6.296699 19 H s
354 6.043248 11 C dxx 217 -5.942194 8 Br px
189 -5.573302 7 C px 241 -4.906014 8 Br dxx
Vector 295 Occ=0.000000D+00 E= 2.367464D+00
MO Center= -1.7D+00, 6.2D-01, -5.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.523536 1 O s 184 -7.104304 7 C s
390 -7.095316 13 H s 155 6.749712 6 C s
218 5.888396 8 Br py 420 -5.123339 16 H s
140 5.087263 5 C dxx 12 4.670482 1 O py
39 -4.549162 2 C s 282 4.406230 9 C s
Vector 296 Occ=0.000000D+00 E= 2.407764D+00
MO Center= -1.8D-01, 2.0D-01, -1.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.517946 8 Br s 184 -7.149743 7 C s
218 6.513094 8 Br py 10 -6.435280 1 O s
210 5.998764 8 Br s 223 -5.017030 8 Br px
217 -4.119776 8 Br px 390 3.821574 13 H s
215 3.734165 8 Br py 254 -3.737493 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.436277D+00
MO Center= -2.2D+00, 8.2D-01, -7.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 12.834109 8 Br s 10 -11.108061 1 O s
39 -8.032667 2 C s 53 7.970868 2 C dxx
354 7.518204 11 C dxx 369 7.416974 12 C s
68 7.220825 3 C s 450 -6.784758 19 H s
97 -6.573544 4 C s 440 6.570197 18 H s
Vector 298 Occ=0.000000D+00 E= 2.482362D+00
MO Center= 7.6D-02, 4.6D-01, 3.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.717698 5 C s 97 -8.611425 4 C s
282 -8.010249 9 C s 140 -7.751093 5 C dxx
410 -7.236514 15 H s 420 7.237401 16 H s
112 6.506885 4 C dxy 209 6.505264 8 Br s
114 5.864929 4 C dyy 186 -5.835368 7 C py
Vector 299 Occ=0.000000D+00 E= 2.497341D+00
MO Center= 6.0D-01, -2.2D-01, 1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 23.373078 8 Br s 210 9.354577 8 Br s
185 -8.334905 7 C px 246 -5.969142 8 Br dzz
184 -5.847560 7 C s 244 -5.866709 8 Br dyy
217 -5.788090 8 Br px 208 -5.495305 8 Br s
170 5.267602 6 C dxy 189 -5.281864 7 C px
Vector 300 Occ=0.000000D+00 E= 2.543478D+00
MO Center= 1.5D+00, -6.1D-01, 7.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 22.112790 8 Br py 215 12.662208 8 Br py
264 -8.402743 8 Br fxxy 269 -7.552470 8 Br fyyy
209 -7.513180 8 Br s 221 -7.523894 8 Br py
271 -7.464687 8 Br fyzz 184 7.310875 7 C s
210 -7.186932 8 Br s 261 -6.418354 8 Br fyzz
Vector 301 Occ=0.000000D+00 E= 2.567242D+00
MO Center= -1.9D+00, 1.1D+00, -6.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.193590 8 Br py 68 8.612550 3 C s
97 -8.194956 4 C s 83 6.056588 3 C dxy
54 5.946352 2 C dxy 340 5.898007 11 C s
215 5.831499 8 Br py 112 5.784421 4 C dxy
189 5.727705 7 C px 410 -5.666801 15 H s
Vector 302 Occ=0.000000D+00 E= 2.613287D+00
MO Center= -3.7D-01, 1.3D-01, -2.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.313031 8 Br s 209 -8.917136 8 Br s
217 8.724269 8 Br px 184 8.545650 7 C s
170 8.493553 6 C dxy 384 8.260893 12 C dxy
189 6.913190 7 C px 223 5.840354 8 Br px
155 -5.123394 6 C s 214 5.044829 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.637037D+00
MO Center= -7.7D-01, 7.2D-01, -4.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.460478 6 C dxy 217 3.455430 8 Br px
384 3.370946 12 C dxy 210 -2.914960 8 Br s
184 2.699309 7 C s 189 2.367913 7 C px
223 2.070290 8 Br px 214 2.000982 8 Br px
219 -1.933405 8 Br pz 155 -1.795603 6 C s
Vector 304 Occ=0.000000D+00 E= 2.649297D+00
MO Center= -8.1D-01, -1.5D-01, -5.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.732607 8 Br s 219 -0.641584 8 Br pz
155 0.630056 6 C s 183 -0.614694 7 C pz
310 -0.608839 10 C pz 281 -0.568069 9 C pz
369 -0.541705 12 C s 306 0.537838 10 C pz
339 -0.521924 11 C pz 38 0.517758 2 C pz
Vector 305 Occ=0.000000D+00 E= 2.780158D+00
MO Center= -2.0D+00, 9.8D-01, -6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.738081 8 Br px 209 9.648471 8 Br s
214 6.158005 8 Br px 189 5.010009 7 C px
39 4.167512 2 C s 210 -3.926724 8 Br s
263 -3.784402 8 Br fxxx 266 -3.727562 8 Br fxyy
268 -3.716008 8 Br fxzz 220 -3.616031 8 Br px
Vector 306 Occ=0.000000D+00 E= 2.791906D+00
MO Center= -1.6D+00, 4.4D-01, -8.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.427269 8 Br px 209 1.279025 8 Br s
376 -0.989184 12 C pz 67 0.936039 3 C pz
339 -0.831854 11 C pz 214 0.819848 8 Br px
39 0.793548 2 C s 162 0.747582 6 C pz
63 -0.694446 3 C pz 335 0.623044 11 C pz
Vector 307 Occ=0.000000D+00 E= 2.807702D+00
MO Center= -6.1D-01, -4.6D-01, -4.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.343546 8 Br s 217 6.931866 8 Br px
214 3.971404 8 Br px 208 -2.711926 8 Br s
263 -2.645771 8 Br fxxx 268 -2.557107 8 Br fxzz
246 -2.472328 8 Br dzz 241 -2.452668 8 Br dxx
244 -2.395572 8 Br dyy 220 -2.349027 8 Br px
Vector 308 Occ=0.000000D+00 E= 2.815169D+00
MO Center= -9.6D-02, 1.0D+00, 1.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.637429 8 Br s 217 11.807018 8 Br px
214 6.762592 8 Br px 208 -4.523020 8 Br s
241 -4.323547 8 Br dxx 263 -4.312955 8 Br fxxx
268 -4.093312 8 Br fxzz 282 4.081107 9 C s
246 -4.058778 8 Br dzz 244 -3.964565 8 Br dyy
Vector 309 Occ=0.000000D+00 E= 2.825902D+00
MO Center= 5.8D-02, 4.3D-01, -3.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.439784 8 Br s 217 12.087065 8 Br px
214 6.921596 8 Br px 282 4.594035 9 C s
208 -4.494428 8 Br s 241 -4.387980 8 Br dxx
263 -4.344750 8 Br fxxx 268 -4.171493 8 Br fxzz
220 -4.022209 8 Br px 246 -3.991269 8 Br dzz
Vector 310 Occ=0.000000D+00 E= 2.837841D+00
MO Center= -8.1D-01, -6.1D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.136034 9 C pz 277 -0.811524 9 C pz
162 -0.795144 6 C pz 368 0.728000 12 C pz
376 0.726599 12 C pz 267 0.631969 8 Br fxyz
202 0.578791 7 C dyz 154 -0.537853 6 C pz
339 -0.540305 11 C pz 67 -0.519047 3 C pz
Vector 311 Occ=0.000000D+00 E= 2.842565D+00
MO Center= -8.0D-01, 7.4D-01, -5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.855205 5 C pz 310 0.743132 10 C pz
217 -0.724198 8 Br px 96 -0.655130 4 C pz
67 -0.619243 3 C pz 121 -0.607895 5 C pz
38 0.581318 2 C pz 282 -0.583961 9 C s
306 -0.531327 10 C pz 339 -0.510675 11 C pz
Vector 312 Occ=0.000000D+00 E= 2.895448D+00
MO Center= -6.7D-01, 1.7D+00, -5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.819119 12 C s 156 6.132132 6 C px
370 5.631205 12 C px 217 -5.504041 8 Br px
155 -4.631508 6 C s 40 -4.551121 2 C px
10 -4.174660 1 O s 410 4.103321 15 H s
68 3.700129 3 C s 189 -3.343496 7 C px
Vector 313 Occ=0.000000D+00 E= 2.918505D+00
MO Center= -9.7D-01, -9.9D-01, -6.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.369679 8 Br s 155 -8.618269 6 C s
185 -6.415834 7 C px 39 6.269054 2 C s
217 5.427259 8 Br px 440 -4.957998 18 H s
157 4.741568 6 C py 184 4.502612 7 C s
208 -4.008499 8 Br s 370 3.862728 12 C px
Vector 314 Occ=0.000000D+00 E= 2.927952D+00
MO Center= -9.1D-01, 3.1D-01, -4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.084048 8 Br s 162 1.031151 6 C pz
154 0.974149 6 C pz 38 -0.795633 2 C pz
368 0.783228 12 C pz 155 -0.728841 6 C s
150 -0.643436 6 C pz 183 -0.605120 7 C pz
202 -0.601765 7 C dyz 376 -0.595447 12 C pz
Vector 315 Occ=0.000000D+00 E= 3.026802D+00
MO Center= -6.6D-01, 1.6D-01, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.414056 8 Br s 217 5.478407 8 Br px
184 4.237767 7 C s 156 -3.832524 6 C px
369 -3.440406 12 C s 214 3.154433 8 Br px
420 -3.128614 16 H s 370 -3.100484 12 C px
186 3.038772 7 C py 127 2.836291 5 C px
Vector 316 Occ=0.000000D+00 E= 3.038094D+00
MO Center= -8.8D-01, 2.8D-01, -5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.754055 9 C s 68 4.158026 3 C s
340 -3.704638 11 C s 157 3.676691 6 C py
341 -3.654202 11 C px 420 -3.631188 16 H s
371 -3.612112 12 C py 450 -3.516964 19 H s
430 3.382210 17 H s 126 -3.291961 5 C s
Vector 317 Occ=0.000000D+00 E= 3.051966D+00
MO Center= -9.5D-01, 2.9D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.734713 7 C pz 162 -0.693363 6 C pz
267 0.662326 8 Br fxyz 51 0.640403 2 C dyz
323 0.626034 10 C dyz 184 0.614106 7 C s
379 0.594892 12 C dxz 155 -0.588894 6 C s
350 0.538431 11 C dxz 138 0.511127 5 C dyz
Vector 318 Occ=0.000000D+00 E= 3.069953D+00
MO Center= -1.1D+00, -9.9D-01, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.977785 8 Br s 184 4.698598 7 C s
282 -3.986275 9 C s 217 3.558490 8 Br px
185 -2.370290 7 C px 283 2.295996 9 C px
430 -2.305674 17 H s 341 2.140269 11 C px
284 -2.125333 9 C py 214 2.011986 8 Br px
Vector 319 Occ=0.000000D+00 E= 3.079750D+00
MO Center= -7.7D-01, 6.9D-01, -4.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.028074 8 Br s 39 -2.629117 2 C s
184 2.105010 7 C s 370 -2.106144 12 C px
155 1.839469 6 C s 217 1.790201 8 Br px
127 1.652226 5 C px 218 -1.602890 8 Br py
156 -1.500124 6 C px 420 -1.190002 16 H s
Vector 320 Occ=0.000000D+00 E= 3.082384D+00
MO Center= -3.8D-01, 1.5D+00, -4.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.493116 8 Br s 39 -4.977211 2 C s
155 4.234237 6 C s 370 -4.148806 12 C px
217 3.603853 8 Br px 218 -3.446251 8 Br py
127 3.415045 5 C px 184 3.246846 7 C s
156 -2.972324 6 C px 126 -2.628198 5 C s
Vector 321 Occ=0.000000D+00 E= 3.135515D+00
MO Center= -7.7D-01, 9.9D-01, -4.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.134794 6 C pz 368 -0.980002 12 C pz
162 0.903230 6 C pz 158 -0.888721 6 C pz
376 -0.865676 12 C pz 372 0.798338 12 C pz
96 0.750341 4 C pz 67 -0.735254 3 C pz
150 -0.710716 6 C pz 142 0.649376 5 C dxz
Vector 322 Occ=0.000000D+00 E= 3.153248D+00
MO Center= -8.1D-01, -2.5D-01, -5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.963668 7 C pz 339 -0.893711 11 C pz
387 -0.818663 12 C dyz 310 0.779601 10 C pz
173 0.756486 6 C dyz 329 0.749235 10 C dyz
356 -0.721645 11 C dxz 281 -0.684954 9 C pz
38 0.680994 2 C pz 300 -0.680167 9 C dyz
Vector 323 Occ=0.000000D+00 E= 3.208903D+00
MO Center= -1.7D+00, 8.7D-01, -7.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.956703 1 O s 68 -3.551271 3 C s
39 3.434084 2 C s 156 3.015821 6 C px
14 -2.889330 1 O s 40 2.404774 2 C px
186 -2.265933 7 C py 155 2.207880 6 C s
341 -1.868672 11 C px 27 -1.840689 1 O dyy
Vector 324 Occ=0.000000D+00 E= 3.213642D+00
MO Center= -9.6D-01, 1.8D-01, -6.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.966751 1 O s 107 0.721503 4 C dxz
78 -0.698773 3 C dxz 323 -0.697076 10 C dyz
368 0.534753 12 C pz 14 -0.528620 1 O s
138 0.523695 5 C dyz 84 0.500883 3 C dxz
294 -0.492379 9 C dyz 113 -0.485457 4 C dxz
Vector 325 Occ=0.000000D+00 E= 3.218286D+00
MO Center= -8.1D-01, 1.5D-01, -6.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.916016 1 O s 109 -0.765817 4 C dyz
321 0.729508 10 C dxz 68 -0.720139 3 C s
155 0.714088 6 C s 352 0.690259 11 C dyz
292 -0.640140 9 C dxz 80 -0.581446 3 C dyz
39 0.536715 2 C s 196 0.497566 7 C dyz
Vector 326 Occ=0.000000D+00 E= 3.231748D+00
MO Center= -9.8D-01, 1.2D-01, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.668458 7 C s 155 4.470584 6 C s
340 -3.961199 11 C s 68 -3.903459 3 C s
282 -3.906032 9 C s 186 -3.405527 7 C py
440 2.353143 18 H s 40 2.147729 2 C px
10 2.122080 1 O s 209 2.082097 8 Br s
Vector 327 Occ=0.000000D+00 E= 3.254405D+00
MO Center= -9.6D-01, -8.0D-02, -6.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.804153 6 C s 157 -4.526058 6 C py
185 3.928515 7 C px 370 -3.680830 12 C px
186 -3.490790 7 C py 209 -3.478002 8 Br s
184 -3.449591 7 C s 39 -3.071658 2 C s
371 2.682942 12 C py 41 2.399461 2 C py
Vector 328 Occ=0.000000D+00 E= 3.300631D+00
MO Center= -8.6D-01, 1.7D+00, -4.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.939660 5 C dxz 86 0.879851 3 C dyz
80 -0.826472 3 C dyz 49 0.818760 2 C dxz
115 -0.688091 4 C dyz 142 -0.667000 5 C dxz
51 0.625103 2 C dyz 109 0.581265 4 C dyz
57 -0.464047 2 C dyz 55 -0.461096 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.308826D+00
MO Center= -1.2D+00, 6.9D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.755377 1 O s 369 -6.375198 12 C s
155 5.955555 6 C s 370 -5.589828 12 C px
156 -5.297069 6 C px 68 -4.939446 3 C s
184 3.718387 7 C s 40 3.441463 2 C px
217 -3.268515 8 Br px 315 2.357782 10 C s
Vector 330 Occ=0.000000D+00 E= 3.318589D+00
MO Center= -1.0D+00, -4.4D-01, -4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.068623 7 C s 39 -4.208810 2 C s
126 3.861109 5 C s 156 -3.733806 6 C px
369 -3.611962 12 C s 311 -3.145686 10 C s
10 -2.739914 1 O s 370 -2.751521 12 C px
68 2.352847 3 C s 97 -2.195973 4 C s
Vector 331 Occ=0.000000D+00 E= 3.319848D+00
MO Center= -9.3D-01, -5.5D-01, -7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.952919 7 C s 156 -3.792793 6 C px
39 -3.518397 2 C s 126 3.438265 5 C s
369 -3.375348 12 C s 370 -3.007899 12 C px
311 -2.421378 10 C s 340 -2.147611 11 C s
10 -1.755825 1 O s 68 1.744896 3 C s
Vector 332 Occ=0.000000D+00 E= 3.336613D+00
MO Center= -1.5D+00, 4.1D-01, -7.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.403120 1 O s 370 -3.805185 12 C px
40 3.436971 2 C px 282 -3.444345 9 C s
340 -3.354043 11 C s 97 3.212671 4 C s
410 -3.035844 15 H s 156 -2.634373 6 C px
369 -2.325341 12 C s 384 -2.240218 12 C dxy
Vector 333 Occ=0.000000D+00 E= 3.357417D+00
MO Center= -9.4D-01, 3.3D-02, -6.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.735039 4 C s 369 -1.936320 12 C s
156 -1.558665 6 C px 10 1.306819 1 O s
155 1.169074 6 C s 370 -1.093062 12 C px
311 -1.030422 10 C s 40 0.939810 2 C px
69 -0.875523 3 C px 400 -0.876886 14 H s
Vector 334 Occ=0.000000D+00 E= 3.362202D+00
MO Center= -8.9D-01, 6.9D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.066920 4 C s 369 -4.286312 12 C s
156 -4.061949 6 C px 155 3.936577 6 C s
10 3.807720 1 O s 209 -2.894801 8 Br s
370 -2.891767 12 C px 400 -2.862180 14 H s
69 -2.805085 3 C px 420 -2.668875 16 H s
Vector 335 Occ=0.000000D+00 E= 3.371127D+00
MO Center= -6.2D-01, 9.3D-01, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 2.734977 10 C s 155 -1.764217 6 C s
282 -1.444121 9 C s 369 1.171589 12 C s
126 1.109818 5 C s 340 -1.032362 11 C s
430 -1.025920 17 H s 185 -1.004191 7 C px
370 0.988574 12 C px 283 0.935646 9 C px
Vector 336 Occ=0.000000D+00 E= 3.380311D+00
MO Center= -9.3D-01, -2.0D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.158465 10 C s 155 -5.742249 6 C s
282 -5.446740 9 C s 126 3.602848 5 C s
430 -3.614426 17 H s 450 -3.378479 19 H s
283 3.342079 9 C px 185 -3.162692 7 C px
217 -3.065044 8 Br px 370 2.998410 12 C px
Vector 337 Occ=0.000000D+00 E= 3.386963D+00
MO Center= -7.9D-01, 1.3D+00, -5.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.635037 6 C dxy 384 3.605804 12 C dxy
217 -3.273541 8 Br px 369 2.887817 12 C s
209 -2.683869 8 Br s 282 -2.422421 9 C s
155 -2.361698 6 C s 440 2.285974 18 H s
68 2.213566 3 C s 198 -2.098930 7 C dxx
Vector 338 Occ=0.000000D+00 E= 3.395800D+00
MO Center= -1.1D+00, 5.5D-01, -6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.074549 12 C s 155 5.628159 6 C s
68 -3.974947 3 C s 282 -3.620900 9 C s
39 3.585532 2 C s 311 -3.361640 10 C s
186 -3.155559 7 C py 156 2.748114 6 C px
97 -2.710329 4 C s 209 2.486222 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.405593D+00
MO Center= -1.0D+00, 4.9D-01, -6.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.516911 12 C s 39 -4.999847 2 C s
340 -4.514176 11 C s 155 3.791760 6 C s
40 -3.530518 2 C px 282 -3.525918 9 C s
97 -3.250715 4 C s 341 -3.048656 11 C px
440 2.540199 18 H s 10 -2.520490 1 O s
Vector 340 Occ=0.000000D+00 E= 3.441436D+00
MO Center= -2.6D-01, 4.4D-01, -3.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 -4.752914 9 C s 184 4.564841 7 C s
39 -3.153764 2 C s 284 -3.015738 9 C py
185 -2.968549 7 C px 311 2.970603 10 C s
430 -2.504540 17 H s 209 2.366872 8 Br s
370 -2.344318 12 C px 156 -2.192491 6 C px
Vector 341 Occ=0.000000D+00 E= 3.458108D+00
MO Center= -1.3D+00, 4.7D-01, -6.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.874276 6 C pz 51 0.789166 2 C dyz
372 -0.778558 12 C pz 352 -0.746897 11 C dyz
292 -0.735639 9 C dxz 376 0.736351 12 C pz
55 0.725294 2 C dxz 107 -0.720978 4 C dxz
187 -0.723566 7 C pz 49 -0.692667 2 C dxz
Vector 342 Occ=0.000000D+00 E= 3.475388D+00
MO Center= -6.7D-01, -2.0D-01, -5.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.120035 10 C s 282 -5.504186 9 C s
217 4.742770 8 Br px 369 4.427356 12 C s
155 -4.189003 6 C s 340 -3.764251 11 C s
126 3.427960 5 C s 39 -3.218408 2 C s
313 2.775504 10 C py 214 2.642788 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.491214D+00
MO Center= -4.5D-01, -2.4D-01, -4.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.776115 3 C s 294 -0.759757 9 C dyz
196 -0.727730 7 C dyz 321 0.729460 10 C dxz
187 -0.711330 7 C pz 285 0.698532 9 C pz
171 0.668004 6 C dxz 372 0.667643 12 C pz
97 -0.661293 4 C s 300 0.656137 9 C dyz
Vector 344 Occ=0.000000D+00 E= 3.500869D+00
MO Center= -9.2D-01, -5.2D-02, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.169157 3 C s 97 -5.988305 4 C s
340 5.116509 11 C s 40 -4.487764 2 C px
155 -4.175817 6 C s 217 -3.869965 8 Br px
39 -3.696576 2 C s 370 3.500590 12 C px
311 -3.148555 10 C s 70 -3.055572 3 C py
Vector 345 Occ=0.000000D+00 E= 3.516346D+00
MO Center= -5.7D-01, 5.0D-01, -4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.610196 11 C s 369 -6.136176 12 C s
97 6.067886 4 C s 126 -6.012092 5 C s
311 -5.582203 10 C s 157 5.252538 6 C py
68 -5.144345 3 C s 155 4.743686 6 C s
127 4.600517 5 C px 313 -4.052958 10 C py
Vector 346 Occ=0.000000D+00 E= 3.531334D+00
MO Center= -1.1D+00, 6.0D-01, -6.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.647296 5 C s 371 -4.385955 12 C py
97 -2.834586 4 C s 99 2.504531 4 C py
156 -2.304633 6 C px 40 2.168589 2 C px
83 -2.168790 3 C dxy 10 2.147082 1 O s
284 2.095892 9 C py 341 -2.100027 11 C px
Vector 347 Occ=0.000000D+00 E= 3.535742D+00
MO Center= -1.1D+00, 6.0D-01, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.429179 5 C s 371 -4.255845 12 C py
282 3.384557 9 C s 156 -3.177650 6 C px
40 2.889807 2 C px 10 2.769941 1 O s
369 -2.639444 12 C s 284 2.596981 9 C py
99 2.287762 4 C py 185 2.251999 7 C px
Vector 348 Occ=0.000000D+00 E= 3.548861D+00
MO Center= -8.4D-01, 3.0D-01, -5.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.729037 12 C s 311 10.479593 10 C s
68 9.791761 3 C s 97 -9.631653 4 C s
155 -9.577235 6 C s 282 -9.191630 9 C s
340 -6.807873 11 C s 370 6.383895 12 C px
156 6.006181 6 C px 184 5.336068 7 C s
Vector 349 Occ=0.000000D+00 E= 3.571153D+00
MO Center= -8.9D-01, 2.5D-01, -6.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.931488 3 C dxz 298 -0.935040 9 C dxz
113 0.858590 4 C dxz 292 0.816163 9 C dxz
327 -0.801660 10 C dxz 78 -0.787158 3 C dxz
97 0.768636 4 C s 381 0.749943 12 C dyz
107 -0.728373 4 C dxz 387 -0.724258 12 C dyz
Vector 350 Occ=0.000000D+00 E= 3.580426D+00
MO Center= -8.8D-01, 1.4D-01, -5.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.645661 11 C s 97 -3.511037 4 C s
184 -3.318170 7 C s 311 -3.002417 10 C s
217 -2.621804 8 Br px 39 -2.340788 2 C s
127 -2.328185 5 C px 99 2.100052 4 C py
371 2.034704 12 C py 155 1.941180 6 C s
Vector 351 Occ=0.000000D+00 E= 3.587218D+00
MO Center= -9.6D-01, 1.0D+00, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.000838 2 C dyz 171 0.996215 6 C dxz
144 0.869340 5 C dyz 165 -0.859692 6 C dxz
51 -0.775590 2 C dyz 138 -0.762533 5 C dyz
55 0.710528 2 C dxz 86 0.701466 3 C dyz
142 -0.659615 5 C dxz 49 -0.622710 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599290D+00
MO Center= -7.9D-01, 3.4D-01, -5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.110420 12 C dxz 162 1.011312 6 C pz
376 -0.950812 12 C pz 379 -0.881074 12 C dxz
171 0.790320 6 C dxz 113 0.691479 4 C dxz
107 -0.683808 4 C dxz 115 -0.673452 4 C dyz
329 -0.665701 10 C dyz 109 0.645185 4 C dyz
Vector 353 Occ=0.000000D+00 E= 3.613668D+00
MO Center= -9.2D-01, -5.6D-01, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.059935 7 C dyz 162 0.952057 6 C pz
196 -0.916342 7 C dyz 358 0.894273 11 C dyz
356 -0.863394 11 C dxz 385 0.838314 12 C dxz
352 -0.834034 11 C dyz 379 -0.713303 12 C dxz
329 0.682198 10 C dyz 376 -0.654262 12 C pz
Vector 354 Occ=0.000000D+00 E= 3.625082D+00
MO Center= -7.5D-01, 2.0D-01, -5.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.049060 3 C s 39 -6.334702 2 C s
282 -6.051144 9 C s 369 5.867203 12 C s
184 5.047671 7 C s 156 4.986220 6 C px
155 -4.720106 6 C s 370 4.120964 12 C px
185 -2.966390 7 C px 420 2.829338 16 H s
Vector 355 Occ=0.000000D+00 E= 3.634060D+00
MO Center= -1.0D+00, -3.3D-03, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.397017 5 C s 184 -4.435054 7 C s
97 -4.303595 4 C s 282 2.930641 9 C s
369 2.703017 12 C s 189 -2.631240 7 C px
127 -2.336792 5 C px 157 -2.110826 6 C py
342 -2.060198 11 C py 160 2.030690 6 C px
Vector 356 Occ=0.000000D+00 E= 3.660917D+00
MO Center= -1.0D+00, -4.3D-02, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.274098 11 C dxz 387 1.252475 12 C dyz
381 -0.947210 12 C dyz 142 0.818165 5 C dxz
343 0.797908 11 C pz 329 -0.781815 10 C dyz
372 -0.750646 12 C pz 327 -0.729980 10 C dxz
158 0.710998 6 C pz 173 0.698704 6 C dyz
Vector 357 Occ=0.000000D+00 E= 3.677743D+00
MO Center= -8.0D-01, 5.7D-01, -5.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.620085 6 C s 369 -9.033917 12 C s
311 -7.565808 10 C s 97 7.200343 4 C s
282 6.352384 9 C s 126 -5.394239 5 C s
340 4.910547 11 C s 184 -4.606581 7 C s
68 -4.489354 3 C s 370 -4.332339 12 C px
Vector 358 Occ=0.000000D+00 E= 3.692742D+00
MO Center= -7.8D-01, 9.8D-01, -4.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.651185 2 C dxz 86 1.399410 3 C dyz
115 -1.307890 4 C dyz 142 1.184955 5 C dxz
369 -1.115238 12 C s 158 1.105526 6 C pz
155 1.071483 6 C s 387 -1.073639 12 C dyz
42 1.004369 2 C pz 372 -1.000698 12 C pz
Vector 359 Occ=0.000000D+00 E= 3.716690D+00
MO Center= -9.6D-01, 5.6D-01, -4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.196479 7 C dxz 300 1.199378 9 C dyz
329 -1.005023 10 C dyz 340 1.004694 11 C s
184 -0.895578 7 C s 282 0.888201 9 C s
144 0.879013 5 C dyz 369 -0.812326 12 C s
311 -0.786023 10 C s 86 -0.777828 3 C dyz
Vector 360 Occ=0.000000D+00 E= 3.729395D+00
MO Center= -1.4D+00, 5.9D-01, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -10.704212 12 C s 340 10.519889 11 C s
157 -8.233854 6 C py 371 7.386783 12 C py
126 6.070679 5 C s 184 -5.191300 7 C s
156 -5.093205 6 C px 185 4.889571 7 C px
282 3.978673 9 C s 342 3.810077 11 C py
Vector 361 Occ=0.000000D+00 E= 3.741377D+00
MO Center= -9.6D-01, 5.1D-01, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.998692 5 C s 39 -13.566106 2 C s
157 -12.381003 6 C py 371 12.150869 12 C py
340 11.462789 11 C s 97 -10.432254 4 C s
68 10.348798 3 C s 184 -9.245076 7 C s
311 -7.947740 10 C s 282 7.773962 9 C s
Vector 362 Occ=0.000000D+00 E= 3.754510D+00
MO Center= -3.7D-01, 1.9D-01, -3.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.537507 7 C s 155 -7.719245 6 C s
39 5.683521 2 C s 282 -5.138866 9 C s
68 -4.764929 3 C s 311 4.553966 10 C s
97 4.515277 4 C s 189 3.824055 7 C px
217 3.786481 8 Br px 370 3.703236 12 C px
Vector 363 Occ=0.000000D+00 E= 3.774880D+00
MO Center= -1.0D+00, 2.8D-01, -6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.531301 3 C s 39 7.454821 2 C s
126 -5.640511 5 C s 97 4.950352 4 C s
155 4.521292 6 C s 369 -4.411121 12 C s
282 -4.349151 9 C s 184 4.044744 7 C s
70 3.512683 3 C py 127 3.497555 5 C px
Vector 364 Occ=0.000000D+00 E= 3.778283D+00
MO Center= -2.1D+00, 9.8D-01, -6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.006701 3 C s 39 -1.815348 2 C s
126 1.425628 5 C s 282 1.404063 9 C s
200 1.350667 7 C dxz 155 -1.248553 6 C s
97 -1.230589 4 C s 171 -1.190045 6 C dxz
369 1.150774 12 C s 184 -1.131192 7 C s
Vector 365 Occ=0.000000D+00 E= 3.819405D+00
MO Center= -6.6D-01, -1.4D-01, -4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.426598 6 C dyz 387 -2.205782 12 C dyz
202 1.556452 7 C dyz 155 -1.382583 6 C s
298 1.360836 9 C dxz 369 1.296969 12 C s
358 -1.250270 11 C dyz 327 1.209042 10 C dxz
142 1.189345 5 C dxz 171 -1.184442 6 C dxz
Vector 366 Occ=0.000000D+00 E= 3.835134D+00
MO Center= -9.8D-01, 1.5D+00, -5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.399284 6 C s 184 -14.399184 7 C s
340 13.897533 11 C s 369 -13.537785 12 C s
311 -10.748271 10 C s 282 10.442479 9 C s
371 6.876556 12 C py 157 -6.175628 6 C py
341 5.396951 11 C px 315 -4.665181 10 C s
Vector 367 Occ=0.000000D+00 E= 3.852354D+00
MO Center= -1.6D+00, 8.3D-01, -6.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.459095 6 C s 369 -3.386769 12 C s
39 2.792923 2 C s 126 -2.592220 5 C s
68 -2.376283 3 C s 97 2.300924 4 C s
385 2.070910 12 C dxz 171 1.850525 6 C dxz
57 -1.726066 2 C dyz 184 -1.539209 7 C s
Vector 368 Occ=0.000000D+00 E= 3.860328D+00
MO Center= -1.0D+00, -7.5D-01, -6.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.855041 6 C s 369 -11.597997 12 C s
126 -9.432666 5 C s 39 9.230939 2 C s
68 -7.620183 3 C s 97 7.397628 4 C s
184 -5.581639 7 C s 340 4.460383 11 C s
40 4.217545 2 C px 371 -4.096092 12 C py
Vector 369 Occ=0.000000D+00 E= 3.877583D+00
MO Center= -6.3D-01, 3.3D-01, -4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.187351 12 C s 39 -12.662836 2 C s
155 -12.362763 6 C s 126 12.067286 5 C s
68 11.556623 3 C s 157 -9.239580 6 C py
97 -9.185031 4 C s 127 -6.111857 5 C px
186 -4.359975 7 C py 156 4.225903 6 C px
Vector 370 Occ=0.000000D+00 E= 3.911273D+00
MO Center= -8.6D-01, 5.9D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.843685 6 C s 369 -17.186127 12 C s
184 -10.763608 7 C s 39 8.372562 2 C s
68 -8.382343 3 C s 282 7.067889 9 C s
370 -6.520448 12 C px 40 6.024089 2 C px
112 6.048087 4 C dxy 311 -5.717000 10 C s
Vector 371 Occ=0.000000D+00 E= 3.932045D+00
MO Center= -9.5D-01, 1.3D-01, -5.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.773850 7 C s 39 11.875116 2 C s
170 -9.512046 6 C dxy 384 -9.116764 12 C dxy
282 -8.459835 9 C s 97 7.373843 4 C s
326 7.297692 10 C dxy 311 7.230764 10 C s
340 -7.133722 11 C s 68 -6.375093 3 C s
Vector 372 Occ=0.000000D+00 E= 3.955209D+00
MO Center= -1.1D+00, 2.3D+00, -7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.781661 14 H pz 408 -0.668863 14 H pz
415 0.643459 15 H pz 80 -0.552312 3 C dyz
86 0.539407 3 C dyz 418 -0.501321 15 H pz
109 -0.474228 4 C dyz 200 -0.452206 7 C dxz
173 0.376688 6 C dyz 84 -0.362923 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.968472D+00
MO Center= -1.5D+00, -1.3D+00, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.839031 6 C pz 445 0.808714 18 H pz
376 -0.707682 12 C pz 448 -0.661777 18 H pz
191 -0.645357 7 C pz 323 0.590559 10 C dyz
329 -0.474745 10 C dyz 455 0.456452 19 H pz
387 -0.446975 12 C dyz 435 0.447360 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.999466D+00
MO Center= -6.9D-01, 5.9D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.667108 17 H pz 438 -0.627755 17 H pz
300 -0.606657 9 C dyz 405 -0.586569 14 H pz
86 -0.559011 3 C dyz 408 0.559436 14 H pz
415 0.521541 15 H pz 418 -0.477814 15 H pz
294 0.461358 9 C dyz 115 0.451576 4 C dyz
Vector 375 Occ=0.000000D+00 E= 4.000145D+00
MO Center= -8.4D-01, 4.9D-01, -5.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.584741 3 C s 97 -1.559792 4 C s
112 1.305572 4 C dxy 410 -1.025631 15 H s
369 0.811995 12 C s 39 -0.791856 2 C s
83 0.792407 3 C dxy 128 0.751222 5 C py
370 0.740608 12 C px 282 0.726130 9 C s
Vector 376 Occ=0.000000D+00 E= 4.004561D+00
MO Center= -1.2D+00, 1.4D+00, -7.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.949929 3 C s 97 -5.913374 4 C s
112 5.038915 4 C dxy 410 -3.955933 15 H s
83 3.338941 3 C dxy 326 2.990401 10 C dxy
126 2.909117 5 C s 369 2.921784 12 C s
155 -2.763217 6 C s 370 2.750308 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021190D+00
MO Center= -9.4D-01, -8.3D-01, -8.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.673396 10 C dyz 445 -0.645004 18 H pz
448 0.635827 18 H pz 455 0.547779 19 H pz
356 -0.544380 11 C dxz 458 -0.521874 19 H pz
142 0.510716 5 C dxz 425 0.492516 16 H pz
435 0.494037 17 H pz 438 -0.483918 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.040142D+00
MO Center= -1.3D+00, 1.1D+00, -4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.074447 2 C s 369 -3.579100 12 C s
311 2.376380 10 C s 97 2.295619 4 C s
282 -2.156877 9 C s 365 2.075658 12 C s
386 1.805201 12 C dyy 68 -1.786559 3 C s
54 1.675231 2 C dxy 184 1.665584 7 C s
Vector 379 Occ=0.000000D+00 E= 4.040392D+00
MO Center= -1.2D+00, 9.7D-01, -6.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.892625 2 C s 369 -3.306334 12 C s
97 2.361758 4 C s 282 -2.030865 9 C s
311 1.998263 10 C s 365 1.949772 12 C s
386 1.600035 12 C dyy 68 -1.578976 3 C s
430 -1.535970 17 H s 128 -1.513381 5 C py
Vector 380 Occ=0.000000D+00 E= 4.049570D+00
MO Center= -7.5D-01, -2.2D-01, -5.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.054940 11 C s 155 4.642662 6 C s
369 -4.612243 12 C s 184 -4.547817 7 C s
39 4.019693 2 C s 186 -3.377887 7 C py
97 3.219225 4 C s 370 3.230531 12 C px
311 -3.135152 10 C s 156 3.116145 6 C px
Vector 381 Occ=0.000000D+00 E= 4.065564D+00
MO Center= -8.3D-01, 5.0D-01, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.917754 6 C s 369 -6.991065 12 C s
126 -5.151175 5 C s 97 4.011701 4 C s
311 -3.896410 10 C s 140 3.783291 5 C dxx
420 -3.603616 16 H s 184 -3.423085 7 C s
39 3.014148 2 C s 370 -2.826254 12 C px
Vector 382 Occ=0.000000D+00 E= 4.103280D+00
MO Center= -5.5D-01, 4.5D-01, -3.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.777765 5 C s 39 -7.219239 2 C s
97 -7.010181 4 C s 68 5.557757 3 C s
155 -4.375069 6 C s 430 -4.315155 17 H s
122 -4.287276 5 C s 140 -4.270883 5 C dxx
157 -4.157554 6 C py 420 3.897237 16 H s
Vector 383 Occ=0.000000D+00 E= 4.123896D+00
MO Center= -8.4D-01, -1.7D-01, -5.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.785245 11 C s 450 4.006788 19 H s
354 -3.969138 11 C dxx 40 -3.940986 2 C px
370 3.899743 12 C px 371 3.905343 12 C py
311 -3.696856 10 C s 156 3.504215 6 C px
10 -3.189235 1 O s 170 3.005896 6 C dxy
Vector 384 Occ=0.000000D+00 E= 4.136744D+00
MO Center= -1.2D+00, 4.7D-01, -6.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -12.106450 10 C s 282 11.648254 9 C s
369 -10.245920 12 C s 155 9.104636 6 C s
184 -8.867659 7 C s 68 -8.406047 3 C s
340 8.229709 11 C s 97 5.950775 4 C s
39 5.211066 2 C s 307 4.382502 10 C s
Vector 385 Occ=0.000000D+00 E= 4.169465D+00
MO Center= -1.3D+00, 5.2D-01, -6.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.133408 11 C s 282 7.696119 9 C s
311 -7.376836 10 C s 68 7.035986 3 C s
126 6.137284 5 C s 184 -6.043546 7 C s
39 -5.351332 2 C s 369 -5.061099 12 C s
371 4.455651 12 C py 97 -4.195935 4 C s
Vector 386 Occ=0.000000D+00 E= 4.205334D+00
MO Center= -7.0D-01, 4.5D-01, -4.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.766939 4 C s 68 -5.284541 3 C s
93 -4.999975 4 C s 311 5.013174 10 C s
307 -3.935328 10 C s 126 -3.717539 5 C s
114 -3.218751 4 C dyy 111 -3.082521 4 C dxx
172 2.896946 6 C dyy 410 2.900327 15 H s
Vector 387 Occ=0.000000D+00 E= 4.219238D+00
MO Center= -9.1D-01, 3.0D-01, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.287950 10 C s 282 -6.482375 9 C s
340 -6.103916 11 C s 184 4.191914 7 C s
157 3.335804 6 C py 172 -3.275877 6 C dyy
126 -2.894071 5 C s 370 -2.644419 12 C px
83 -2.600275 3 C dxy 307 -2.599346 10 C s
Vector 388 Occ=0.000000D+00 E= 4.236849D+00
MO Center= -1.1D+00, -8.8D-02, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.138970 6 C s 68 -6.190979 3 C s
282 -5.642136 9 C s 126 -5.216866 5 C s
97 4.858136 4 C s 369 3.622224 12 C s
186 -3.148197 7 C py 198 -2.992716 7 C dxx
340 -2.894550 11 C s 98 -2.767003 4 C px
Vector 389 Occ=0.000000D+00 E= 4.268228D+00
MO Center= -8.3D-01, -1.2D-01, -5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.002944 7 C s 369 -5.427153 12 C s
39 5.052811 2 C s 68 -4.984747 3 C s
282 -4.385355 9 C s 354 3.941925 11 C dxx
450 -3.776125 19 H s 140 3.571556 5 C dxx
420 -3.448451 16 H s 217 3.243322 8 Br px
Vector 390 Occ=0.000000D+00 E= 4.275816D+00
MO Center= -2.2D+00, -6.1D-03, -8.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 5.076318 10 C s 186 3.002873 7 C py
283 2.976013 9 C px 41 2.921612 2 C py
315 -2.664305 10 C s 68 -2.541702 3 C s
371 2.286106 12 C py 101 2.136579 4 C s
140 1.963913 5 C dxx 184 -1.925728 7 C s
Vector 391 Occ=0.000000D+00 E= 4.290566D+00
MO Center= -1.0D+00, 1.5D+00, -5.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.833508 4 C s 369 -3.509155 12 C s
41 -3.246745 2 C py 126 -3.252743 5 C s
450 -3.147096 19 H s 184 2.998262 7 C s
370 2.831685 12 C px 420 -2.828607 16 H s
127 2.777082 5 C px 155 -2.715246 6 C s
Vector 392 Occ=0.000000D+00 E= 4.314916D+00
MO Center= -1.3D+00, 1.4D+00, -7.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.332565 3 C px 98 4.107714 4 C px
97 -4.021559 4 C s 155 -3.822297 6 C s
283 3.652991 9 C px 369 3.414607 12 C s
311 3.241239 10 C s 312 3.230802 10 C px
342 -2.844350 11 C py 41 2.731996 2 C py
Vector 393 Occ=0.000000D+00 E= 4.354423D+00
MO Center= -3.9D-01, 6.6D-01, -3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.320244 6 C s 369 -6.859977 12 C s
128 -4.861687 5 C py 157 -4.601359 6 C py
315 -3.806458 10 C s 186 -3.707482 7 C py
283 -3.633850 9 C px 83 -3.482529 3 C dxy
209 -3.464955 8 Br s 98 3.419008 4 C px
Vector 394 Occ=0.000000D+00 E= 4.367579D+00
MO Center= -1.1D+00, 6.6D-01, -6.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.497910 5 C s 41 -5.824449 2 C py
69 -4.677995 3 C px 39 -4.641499 2 C s
369 -4.620566 12 C s 98 -4.379493 4 C px
128 4.252432 5 C py 68 3.803896 3 C s
97 -3.589347 4 C s 297 3.329694 9 C dxy
Vector 395 Occ=0.000000D+00 E= 4.392016D+00
MO Center= -6.0D-01, -8.6D-02, -4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.437468 6 C px 370 7.834213 12 C px
186 -6.256920 7 C py 342 6.232265 11 C py
340 -5.541679 11 C s 39 5.242744 2 C s
312 -4.987303 10 C px 283 -4.563926 9 C px
128 4.086377 5 C py 311 4.072544 10 C s
Vector 396 Occ=0.000000D+00 E= 4.408765D+00
MO Center= -2.0D+00, -3.1D-01, -9.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 6.518833 12 C px 156 6.377403 6 C px
342 5.442669 11 C py 155 -5.266064 6 C s
371 5.014499 12 C py 126 4.884967 5 C s
157 -4.421069 6 C py 312 -3.681653 10 C px
186 -3.662870 7 C py 218 -3.414947 8 Br py
Vector 397 Occ=0.000000D+00 E= 4.419391D+00
MO Center= -1.9D-01, 2.2D-01, -3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 10.562491 12 C px 156 10.196466 6 C px
41 -6.334811 2 C py 128 5.948103 5 C py
186 -4.855363 7 C py 198 4.238427 7 C dxx
218 4.080334 8 Br py 98 -3.971419 4 C px
342 3.864800 11 C py 217 -3.787051 8 Br px
Vector 398 Occ=0.000000D+00 E= 4.450169D+00
MO Center= -3.3D-01, 6.1D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.367754 7 C s 218 5.230834 8 Br py
420 4.890842 16 H s 140 -4.837020 5 C dxx
217 4.340527 8 Br px 39 -4.161382 2 C s
410 -4.091183 15 H s 450 -4.055147 19 H s
354 3.852598 11 C dxx 180 -3.751638 7 C s
Vector 399 Occ=0.000000D+00 E= 4.464096D+00
MO Center= 2.5D+00, -9.1D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.577793 8 Br pz 216 21.186142 8 Br pz
255 -14.200698 8 Br fxxz 260 -14.243422 8 Br fyyz
262 -14.255859 8 Br fzzz 265 -10.004215 8 Br fxxz
270 -9.973459 8 Br fyyz 272 -9.958669 8 Br fzzz
222 -9.229645 8 Br pz 225 4.012032 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.586030D+00
MO Center= -3.6D-01, -5.0D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.308962 8 Br py 215 7.690149 8 Br py
340 7.045991 11 C s 384 6.756394 12 C dxy
184 -6.561968 7 C s 170 6.367483 6 C dxy
217 -5.899010 8 Br px 357 -5.645029 11 C dyy
307 5.337360 10 C s 336 -5.288661 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606357D+00
MO Center= 1.5D+00, -6.0D-01, 6.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 35.420921 8 Br py 215 19.055332 8 Br py
259 -12.558657 8 Br fyyy 261 -12.542884 8 Br fyzz
254 -12.438355 8 Br fxxy 271 -9.574705 8 Br fyzz
269 -9.515194 8 Br fyyy 264 -9.308812 8 Br fxxy
221 -8.615509 8 Br py 224 4.809490 8 Br py
Vector 402 Occ=0.000000D+00 E= 4.630157D+00
MO Center= -4.3D-01, 5.5D-01, -2.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 16.459311 8 Br py 215 8.838006 8 Br py
126 6.409875 5 C s 97 -6.264346 4 C s
259 -5.922196 8 Br fyyy 254 -5.881931 8 Br fxxy
261 -5.798476 8 Br fyzz 39 -4.850720 2 C s
271 -4.577473 8 Br fyzz 369 4.577497 12 C s
Vector 403 Occ=0.000000D+00 E= 4.640729D+00
MO Center= -7.1D-01, 2.5D-01, -4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.118435 8 Br py 39 6.716108 2 C s
169 -6.232837 6 C dxx 383 6.135551 12 C dxx
155 6.076886 6 C s 151 -5.993993 6 C s
56 -5.738858 2 C dyy 365 5.698981 12 C s
126 -5.617676 5 C s 215 5.448303 8 Br py
Vector 404 Occ=0.000000D+00 E= 4.711216D+00
MO Center= -5.6D-01, 9.7D-01, -3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.327582 6 C s 68 -5.796924 3 C s
384 -5.679066 12 C dxy 170 -5.174774 6 C dxy
97 5.074677 4 C s 83 4.827826 3 C dxy
56 -4.734903 2 C dyy 151 -4.611783 6 C s
209 -4.350511 8 Br s 143 4.215384 5 C dyy
Vector 405 Occ=0.000000D+00 E= 4.736851D+00
MO Center= -8.5D-01, 3.2D-01, -6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.509798 5 C s 68 3.274727 3 C s
170 3.290893 6 C dxy 209 -2.820674 8 Br s
218 2.615466 8 Br py 64 -2.236401 3 C s
56 2.192003 2 C dyy 143 -2.135300 5 C dyy
155 -2.113977 6 C s 217 -2.044112 8 Br px
Vector 406 Occ=0.000000D+00 E= 4.809810D+00
MO Center= 1.7D-01, -8.2D-01, -8.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.827628 8 Br px 210 -10.420065 8 Br s
214 9.637221 8 Br px 282 8.742355 9 C s
369 -7.280695 12 C s 189 6.920623 7 C px
253 -6.623790 8 Br fxxx 258 -6.429564 8 Br fxzz
256 -6.048838 8 Br fxyy 209 -5.750005 8 Br s
Vector 407 Occ=0.000000D+00 E= 4.877852D+00
MO Center= -1.4D-01, 6.4D-01, -1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.827704 8 Br px 214 9.605057 8 Br px
210 -8.461071 8 Br s 253 -6.514141 8 Br fxxx
258 -6.246131 8 Br fxzz 256 -6.177306 8 Br fxyy
209 -5.051998 8 Br s 268 -5.005237 8 Br fxzz
189 4.945405 7 C px 266 -4.727811 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.925445D+00
MO Center= -3.0D-01, -2.3D-01, -4.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.423930 8 Br px 210 -4.558369 8 Br s
214 3.426022 8 Br px 209 -3.142119 8 Br s
189 2.893733 7 C px 155 2.627402 6 C s
253 -2.611379 8 Br fxxx 258 -2.361108 8 Br fxzz
256 -2.248069 8 Br fxyy 184 -2.149891 7 C s
Vector 409 Occ=0.000000D+00 E= 5.034087D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.592536 1 O pz 217 -1.578394 8 Br px
46 -1.297381 2 C pz 5 -1.269212 1 O pz
13 -1.149732 1 O pz 376 1.116847 12 C pz
214 -0.857808 8 Br px 17 0.675203 1 O pz
75 0.605391 3 C pz 258 0.531846 8 Br fxzz
Vector 410 Occ=0.000000D+00 E= 5.038035D+00
MO Center= 1.3D+00, -1.3D+00, 5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 41.671571 8 Br px 214 22.656407 8 Br px
258 -14.024472 8 Br fxzz 256 -13.938977 8 Br fxyy
253 -13.662164 8 Br fxxx 209 12.486128 8 Br s
266 -12.055026 8 Br fxyy 268 -12.043587 8 Br fxzz
263 -11.323362 8 Br fxxx 220 -10.693945 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110299D+00
MO Center= -7.8D-01, 2.1D+00, -5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.415963 8 Br px 214 4.566179 8 Br px
256 -2.923264 8 Br fxyy 258 -2.769862 8 Br fxzz
189 2.746758 7 C px 253 -2.721849 8 Br fxxx
210 -2.570234 8 Br s 268 -2.446433 8 Br fxzz
155 2.378519 6 C s 112 2.325354 4 C dxy
Vector 412 Occ=0.000000D+00 E= 5.145133D+00
MO Center= -8.0D-01, -6.6D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.310255 8 Br px 214 10.530165 8 Br px
209 10.301321 8 Br s 258 -6.431517 8 Br fxzz
256 -6.367957 8 Br fxyy 253 -6.118383 8 Br fxxx
266 -5.851594 8 Br fxyy 268 -5.748437 8 Br fxzz
263 -5.683211 8 Br fxxx 220 -5.072434 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.215785D+00
MO Center= 2.5D-01, 2.0D+00, -1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.274183 5 C dxx 114 -3.984710 4 C dyy
410 3.987274 15 H s 112 -3.782071 4 C dxy
83 -3.183477 3 C dxy 122 3.053411 5 C s
93 -2.869089 4 C s 420 -2.802886 16 H s
369 2.500578 12 C s 400 -2.432542 14 H s
Vector 414 Occ=0.000000D+00 E= 5.226882D+00
MO Center= -1.1D+00, -3.8D-01, -7.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 3.072586 9 C dxy 328 3.081892 10 C dyy
354 -3.023168 11 C dxx 430 2.793483 17 H s
307 2.690166 10 C s 217 2.632959 8 Br px
157 2.445534 6 C py 39 2.290690 2 C s
450 2.282320 19 H s 153 2.216819 6 C py
Vector 415 Occ=0.000000D+00 E= 5.234181D+00
MO Center= -7.2D-01, -9.4D-01, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.931002 8 Br px 209 7.429982 8 Br s
214 7.059426 8 Br px 256 -4.179523 8 Br fxyy
258 -4.127800 8 Br fxzz 184 4.105486 7 C s
440 -4.065605 18 H s 253 -3.862404 8 Br fxxx
326 3.857200 10 C dxy 266 -3.783938 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.317320D+00
MO Center= -8.3D-01, 3.8D-01, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.901933 12 C s 155 4.562534 6 C s
169 -4.128403 6 C dxx 383 4.075981 12 C dxx
209 -3.393479 8 Br s 54 -3.122865 2 C dxy
152 3.095128 6 C px 172 3.088566 6 C dyy
366 3.035080 12 C px 141 -2.908473 5 C dxy
Vector 417 Occ=0.000000D+00 E= 5.372890D+00
MO Center= -8.2D-01, 1.3D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.020297 6 C dxy 384 6.851429 12 C dxy
39 -4.962320 2 C s 126 4.333215 5 C s
184 -4.188236 7 C s 340 3.746519 11 C s
68 3.215260 3 C s 97 -3.163248 4 C s
182 2.833102 7 C py 338 -2.736778 11 C py
Vector 418 Occ=0.000000D+00 E= 5.787296D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.411341 12 C py 39 -4.856461 2 C s
369 4.816205 12 C s 40 -4.617110 2 C px
340 4.452196 11 C s 68 4.031243 3 C s
384 3.561256 12 C dxy 155 -3.187981 6 C s
157 -3.011287 6 C py 170 2.771746 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.210520D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 -4.248489 12 C px 155 4.036847 6 C s
68 -3.631508 3 C s 384 -2.968553 12 C dxy
83 2.868882 3 C dxy 156 -2.650792 6 C px
56 -2.619348 2 C dyy 41 2.604209 2 C py
369 -2.528723 12 C s 97 2.179365 4 C s
Vector 420 Occ=0.000000D+00 E= 6.882688D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.989009 1 O dyz 28 -1.219726 1 O dyz
57 0.540062 2 C dyz 84 0.284407 3 C dxz
398 0.263471 13 H pz 13 -0.245048 1 O pz
387 0.237340 12 C dyz 370 0.190293 12 C px
55 -0.186673 2 C dxz 41 -0.169222 2 C py
Vector 421 Occ=0.000000D+00 E= 6.947079D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.005818 1 O dxz 26 -1.344070 1 O dxz
55 -0.795077 2 C dxz 13 -0.332457 1 O pz
387 0.313437 12 C dyz 385 0.310627 12 C dxz
86 -0.291904 3 C dyz 84 0.202935 3 C dxz
358 0.196737 11 C dyz 57 -0.163242 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.282577D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.746552 1 O s 369 -3.213944 12 C s
54 2.794305 2 C dxy 12 2.350853 1 O py
390 -2.034258 13 H s 340 1.935241 11 C s
386 1.827489 12 C dyy 35 -1.801641 2 C s
365 1.606311 12 C s 155 1.410144 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400156D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.863018 1 O s 68 -4.647046 3 C s
155 4.165685 6 C s 40 3.977321 2 C px
369 -3.285260 12 C s 35 -2.805548 2 C s
39 2.507664 2 C s 97 2.454962 4 C s
370 -2.443542 12 C px 64 2.386169 3 C s
Vector 424 Occ=0.000000D+00 E= 7.511429D+00
MO Center= -3.7D+00, 1.4D+00, -1.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.289929 3 C s 11 -2.493764 1 O px
40 -2.315226 2 C px 41 -2.222957 2 C py
390 -1.967585 13 H s 44 -1.876224 2 C px
370 1.881889 12 C px 53 1.769890 2 C dxx
14 -1.544435 1 O s 155 -1.514281 6 C s
Vector 425 Occ=0.000000D+00 E= 8.567984D+00
MO Center= -8.7D-01, 1.9D-01, -5.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 2.679092 12 C s 209 2.628152 8 Br s
151 2.581167 6 C s 278 2.497909 9 C s
336 2.486541 11 C s 64 2.410289 3 C s
307 2.280560 10 C s 122 2.204599 5 C s
93 1.976208 4 C s 39 1.960474 2 C s
Vector 426 Occ=0.000000D+00 E= 8.624938D+00
MO Center= -8.6D-01, 4.7D-01, -5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.412847 3 C s 278 -3.123177 9 C s
93 3.053988 4 C s 307 -2.869891 10 C s
39 2.408234 2 C s 97 2.218284 4 C s
122 2.137377 5 C s 336 -2.073985 11 C s
68 2.006977 3 C s 184 -1.989786 7 C s
Vector 427 Occ=0.000000D+00 E= 8.675329D+00
MO Center= -8.0D-01, 3.5D-01, -4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.103606 2 C s 151 -2.916343 6 C s
184 -2.909119 7 C s 180 -2.729494 7 C s
35 2.703138 2 C s 122 -2.671546 5 C s
336 2.483050 11 C s 365 2.215968 12 C s
340 1.940607 11 C s 126 -1.799554 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734298D+00
MO Center= -8.4D-01, 3.0D-01, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 3.906418 12 C s 151 3.673044 6 C s
93 -2.635907 4 C s 307 -2.517901 10 C s
369 2.407200 12 C s 278 -2.204245 9 C s
311 -2.057226 10 C s 155 1.994530 6 C s
97 -1.978971 4 C s 64 -1.891503 3 C s
Vector 429 Occ=0.000000D+00 E= 8.756195D+00
MO Center= -8.2D-01, 2.5D-01, -5.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.816466 5 C s 180 2.804073 7 C s
336 -2.794329 11 C s 35 2.687646 2 C s
278 2.230318 9 C s 184 2.092521 7 C s
64 2.073462 3 C s 39 2.041144 2 C s
68 1.832021 3 C s 97 -1.797513 4 C s
Vector 430 Occ=0.000000D+00 E= 8.908233D+00
MO Center= -8.9D-01, 4.7D-01, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.371314 2 C s 126 3.939863 5 C s
340 -3.750713 11 C s 184 -3.691079 7 C s
68 -3.082031 3 C s 122 2.720258 5 C s
282 2.683444 9 C s 336 -2.580072 11 C s
35 2.465287 2 C s 180 -2.076060 7 C s
Vector 431 Occ=0.000000D+00 E= 8.929297D+00
MO Center= -8.4D-01, 3.1D-01, -5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.733331 10 C s 369 5.143553 12 C s
155 -4.988288 6 C s 101 -4.083837 4 C s
97 3.937415 4 C s 311 -3.953026 10 C s
130 -3.726351 5 C s 282 3.498425 9 C s
68 -3.306022 3 C s 72 2.776564 3 C s
Vector 432 Occ=0.000000D+00 E= 8.970012D+00
MO Center= -8.5D-01, 1.5D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.352138 7 C s 39 4.683144 2 C s
340 4.236829 11 C s 126 3.723547 5 C s
155 -3.359338 6 C s 68 -3.306234 3 C s
282 -3.277274 9 C s 369 -3.209155 12 C s
336 2.300671 11 C s 180 2.039669 7 C s
Vector 433 Occ=0.000000D+00 E= 8.999527D+00
MO Center= -7.7D-01, 3.0D-01, -5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 5.247845 10 C s 97 5.184690 4 C s
282 -4.963629 9 C s 68 -4.728923 3 C s
126 -3.096554 5 C s 184 2.974303 7 C s
340 -2.950867 11 C s 39 2.768302 2 C s
93 2.400632 4 C s 307 2.348184 10 C s
Vector 434 Occ=0.000000D+00 E= 9.113828D+00
MO Center= -7.7D-01, 3.2D-01, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.180564 6 C s 369 -8.866100 12 C s
184 -6.639470 7 C s 39 6.274007 2 C s
126 -6.266404 5 C s 340 5.806159 11 C s
68 -5.558412 3 C s 97 5.397537 4 C s
311 -5.198545 10 C s 282 5.078278 9 C s
Vector 435 Occ=0.000000D+00 E= 1.022328D+01
MO Center= 2.3D+00, -8.9D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.507607 8 Br s 206 38.882262 8 Br s
209 33.515327 8 Br s 208 -20.130294 8 Br s
241 -18.003405 8 Br dxx 244 -17.204003 8 Br dyy
246 -17.118177 8 Br dzz 238 -13.473111 8 Br dyy
240 -13.507580 8 Br dzz 235 -13.006834 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781655D+01
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.575834 1 O s 10 7.065059 1 O s
18 -3.332068 1 O dxx 23 -3.330503 1 O dzz
21 -3.307168 1 O dyy 39 3.026331 2 C s
14 -2.906153 1 O s 27 -2.845124 1 O dyy
24 -2.829400 1 O dxx 29 -2.837592 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454239D+01
MO Center= -8.6D-01, 1.8D-01, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.154566 7 C s 311 2.851432 10 C s
39 2.629285 2 C s 336 2.580741 11 C s
278 2.416648 9 C s 122 2.276774 5 C s
64 2.186821 3 C s 307 2.033380 10 C s
97 1.965342 4 C s 369 1.944702 12 C s
Vector 438 Occ=0.000000D+00 E= 3.528717D+01
MO Center= -8.1D-01, 5.0D-01, -6.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.782194 4 C s 93 3.368413 4 C s
311 -3.106475 10 C s 307 -3.080367 10 C s
64 2.973549 3 C s 278 -2.843290 9 C s
89 -2.477869 4 C s 303 2.204927 10 C s
122 2.025926 5 C s 68 2.001344 3 C s
Vector 439 Occ=0.000000D+00 E= 3.584666D+01
MO Center= -1.0D+00, 2.5D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.478455 12 C s 282 5.225543 9 C s
39 -4.538519 2 C s 315 4.515121 10 C s
340 -3.982907 11 C s 97 3.745241 4 C s
155 -3.382786 6 C s 101 -3.108147 4 C s
278 2.986473 9 C s 130 -2.949570 5 C s
Vector 440 Occ=0.000000D+00 E= 3.587910D+01
MO Center= -5.6D-01, 8.5D-01, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.798657 5 C s 184 5.209359 7 C s
68 -5.097572 3 C s 155 -5.086617 6 C s
39 4.261978 2 C s 311 -3.285337 10 C s
122 3.045358 5 C s 118 -2.775576 5 C s
101 -2.518781 4 C s 140 -2.317222 5 C dxx
Vector 441 Occ=0.000000D+00 E= 3.596522D+01
MO Center= -9.1D-01, 2.3D-01, -6.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.804044 9 C s 68 4.590049 3 C s
311 -4.543816 10 C s 97 -3.731574 4 C s
64 3.080860 3 C s 278 2.933302 9 C s
307 -2.894644 10 C s 93 -2.481918 4 C s
60 -2.445736 3 C s 274 -2.355715 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618028D+01
MO Center= -1.2D+00, -3.6D-02, -6.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.260700 11 C s 97 3.891950 4 C s
315 3.894855 10 C s 336 3.868032 11 C s
126 -3.844555 5 C s 311 -3.844136 10 C s
332 -2.917491 11 C s 184 2.723986 7 C s
101 -2.608953 4 C s 122 -2.506682 5 C s
Vector 443 Occ=0.000000D+00 E= 3.629064D+01
MO Center= -1.0D+00, 5.5D-01, -4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.622501 7 C s 39 4.284897 2 C s
151 -3.947440 6 C s 35 3.716229 2 C s
365 3.451703 12 C s 282 3.044312 9 C s
31 -2.614398 2 C s 315 2.462473 10 C s
147 2.383207 6 C s 361 -2.237444 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648805D+01
MO Center= -7.5D-01, 2.4D-01, -4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.445138 6 C s 365 4.405968 12 C s
147 -2.778472 6 C s 361 -2.707355 12 C s
369 2.489593 12 C s 278 -2.197738 9 C s
169 -2.160166 6 C dxx 155 2.015213 6 C s
383 -1.979823 12 C dxx 93 -1.931766 4 C s
Vector 445 Occ=0.000000D+00 E= 3.666892D+01
MO Center= -2.0D-01, -1.2D-01, -2.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.778229 7 C s 371 3.816900 12 C py
157 -3.702263 6 C py 198 -3.478731 7 C dxx
176 -3.417731 7 C s 122 -3.335008 5 C s
184 3.129499 7 C s 170 3.013204 6 C dxy
336 -2.780580 11 C s 35 2.657516 2 C s
Vector 446 Occ=0.000000D+00 E= 3.710135D+01
MO Center= -9.5D-01, 4.8D-01, -5.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.461526 2 C s 184 -5.344670 7 C s
369 -5.108108 12 C s 155 4.959786 6 C s
340 4.434251 11 C s 126 -3.671265 5 C s
282 3.390633 9 C s 35 3.352103 2 C s
311 -3.278809 10 C s 68 -3.203303 3 C s
Vector 447 Occ=0.000000D+00 E= 6.778692D+01
MO Center= -3.7D+00, 1.4D+00, -1.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.270692 1 O s 6 5.239754 1 O s
2 -4.394801 1 O s 39 3.377685 2 C s
14 -3.186318 1 O s 1 2.724866 1 O s
68 -2.711433 3 C s 24 -2.657301 1 O dxx
27 -2.646915 1 O dyy 29 -2.628108 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823252D+01
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.045504 8 Br s 229 -16.001283 8 Br dxx
232 -15.995364 8 Br dyy 234 -15.995130 8 Br dzz
205 15.449499 8 Br s 208 13.255621 8 Br s
207 5.792195 8 Br s 238 -4.164875 8 Br dyy
240 -4.166345 8 Br dzz 235 -4.127462 8 Br dxx
center of mass
--------------
x = 0.28282926 y = -0.08208123 z = 0.00841191
moments of inertia (a.u.)
------------------
1859.922572383926 1088.706654698027 -152.170283474054
1088.706654698027 3428.665417230812 43.750724962730
-152.170283474054 43.750724962730 5274.225185053192
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.771206 -0.180364 -0.180364 -0.410478
1 0 1 0 0.600468 -1.379977 -1.379977 3.360421
1 0 0 1 -0.029853 0.337641 0.337641 -0.705136
2 2 0 0 -56.946640 -866.857039 -866.857039 1676.767438
2 1 1 0 -3.314497 256.237552 256.237552 -515.789602
2 1 0 1 0.139738 -36.645459 -36.645459 73.430656
2 0 2 0 -50.786024 -529.683183 -529.683183 1008.580342
2 0 1 1 0.033543 9.977654 9.977654 -19.921765
2 0 0 2 -64.551365 -34.001071 -34.001071 3.450777
Line search:
step= 1.00 grad=-8.9D-03 hess= 4.4D-03 energy= -3034.884968 mode=accept
new step= 1.00 predicted energy= -3034.884968
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62765402 1.37792716 -0.11807914
2 C 6.0000 -2.26429886 1.49246469 -0.08649388
3 C 6.0000 -1.61467645 2.70868739 -0.07385265
4 C 6.0000 -0.21162353 2.75671544 -0.03644590
5 C 6.0000 0.53746992 1.60444855 -0.00280967
6 C 6.0000 -0.10156860 0.34515088 -0.01820858
7 C 6.0000 0.59882923 -0.88497401 0.00924733
8 Br 35.0000 2.50413156 -0.91736847 0.12244676
9 C 6.0000 -0.05956398 -2.09215736 -0.03855353
10 C 6.0000 -1.46157415 -2.13014945 -0.10300646
11 C 6.0000 -2.19147599 -0.96597837 -0.11043251
12 C 6.0000 -1.53411500 0.28129876 -0.07045487
13 H 1.0000 -4.01053900 2.25384151 -0.09829796
14 H 1.0000 -2.18662056 3.62810782 -0.09701719
15 H 1.0000 0.29374529 3.71161894 -0.03486930
16 H 1.0000 1.61400795 1.67205631 0.02726084
17 H 1.0000 0.50653851 -3.01139987 -0.02658055
18 H 1.0000 -1.97268226 -3.08094001 -0.14539221
19 H 1.0000 -3.26945354 -1.00358628 -0.15318444
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 904.0371279483
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4104777843 3.3604212043 -0.7051355937
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40065E-07
Largest S eigenvalue : 9.97699E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.40D-07 2.08D-07 3.81D-07 7.97D-07 1.84D-06 2.29D-06 3.35D-06 7.72D-06
8.41D-06 9.98D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 8455.1
Time prior to 1st pass: 8455.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8849677229 -3.94D+03 5.27D-07 3.59D-08 8634.0
d= 0,ls=0.0,diis 2 -3034.8849677101 1.29D-08 3.71D-07 1.38D-07 8812.6
Total DFT energy = -3034.884967710059
One electron energy = -6002.701065551854
Coulomb energy = 2220.684968253590
Exchange-Corr. energy = -156.905998360111
Nuclear repulsion energy = 904.037127948316
Numeric. integr. density = 110.000006001569
Total iterative time = 357.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828854D+02
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251719D+01
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973497 8 Br s 206 -0.051384 8 Br s
209 -0.047578 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026678 8 Br dzz
207 -0.025819 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633446D+01
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.997527 8 Br px 213 0.062308 8 Br pz
212 -0.046981 8 Br py
Vector 4 Occ=2.000000D+00 E=-5.633102D+01
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.998104 8 Br pz 211 -0.062882 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633084D+01
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999082 8 Br py 211 0.046152 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917644D+01
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552716 1 O s 2 0.463205 1 O s
10 0.040230 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025459D+01
MO Center= -2.3D+00, 1.5D+00, -8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452596 2 C s
39 0.045094 2 C s 35 0.039734 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023836D+01
MO Center= 6.0D-01, -8.8D-01, 9.2D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565287 7 C s 176 0.452524 7 C s
184 0.043544 7 C s 180 0.036631 7 C s
198 -0.029280 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020618D+01
MO Center= -1.0D-01, 3.5D-01, -1.8D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564844 6 C s 147 0.452121 6 C s
151 0.043948 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020016D+01
MO Center= -1.5D+00, 2.8D-01, -7.0D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564754 12 C s 361 0.452040 12 C s
365 0.043352 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019296D+01
MO Center= -6.4D-02, -2.1D+00, -3.9D-02, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564162 9 C s 274 0.451920 9 C s
282 0.041592 9 C s 278 0.039713 9 C s
302 0.033307 10 C s 303 0.026774 10 C s
Vector 12 Occ=2.000000D+00 E=-1.018999D+01
MO Center= -2.4D-01, 2.8D+00, -3.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559240 4 C s 89 0.448069 4 C s
59 0.079532 3 C s 60 0.063800 3 C s
97 0.047468 4 C s 93 0.035745 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018853D+01
MO Center= -1.5D+00, -2.1D+00, -1.0D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.551668 10 C s 303 0.441987 10 C s
331 0.118135 11 C s 332 0.094711 11 C s
311 0.050679 10 C s 307 0.035773 10 C s
273 -0.032944 9 C s 274 -0.026278 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018810D+01
MO Center= -1.6D+00, 2.7D+00, -7.3D-02, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.559530 3 C s 60 0.448153 3 C s
88 -0.079578 4 C s 89 -0.063670 4 C s
68 0.041144 3 C s 64 0.040588 3 C s
155 0.027567 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018691D+01
MO Center= -2.2D+00, -1.0D+00, -1.1D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.552582 11 C s 332 0.442540 11 C s
302 -0.118160 10 C s 303 -0.094570 10 C s
336 0.040548 11 C s 340 0.035329 11 C s
184 0.028928 7 C s 39 0.025069 2 C s
Vector 16 Occ=2.000000D+00 E=-1.017966D+01
MO Center= 5.4D-01, 1.6D+00, -2.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564871 5 C s 118 0.452360 5 C s
122 0.042971 5 C s 126 0.031226 5 C s
184 0.030858 7 C s 39 0.030522 2 C s
157 0.029030 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701993D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943169 8 Br s 208 0.063569 8 Br s
209 -0.025747 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530848D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.027970 8 Br px 217 0.108631 8 Br px
216 0.063918 8 Br pz 210 -0.053824 8 Br s
215 -0.046535 8 Br py 189 0.044556 7 C px
256 -0.038511 8 Br fxyy 258 -0.038573 8 Br fxzz
253 -0.036269 8 Br fxxx 223 0.034144 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.519717D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.005444 8 Br pz 219 0.065255 8 Br pz
214 -0.063172 8 Br px 222 0.035930 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.519285D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013070 8 Br py 218 0.077346 8 Br py
214 0.044861 8 Br px 221 0.032183 8 Br py
259 -0.028173 8 Br fyyy 261 -0.028125 8 Br fyzz
254 -0.026678 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645836D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.958001 8 Br dxx 234 -0.491981 8 Br dzz
232 -0.466460 8 Br dyy 231 0.179794 8 Br dxz
230 -0.120091 8 Br dxy 235 0.082496 8 Br dxx
240 -0.044720 8 Br dzz 238 -0.042548 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.642661D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.659804 8 Br dxz 237 0.143531 8 Br dxz
229 -0.103987 8 Br dxx 234 0.103180 8 Br dzz
233 -0.076721 8 Br dyz
Vector 23 Occ=2.000000D+00 E=-2.642339D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.665024 8 Br dxy 236 0.144429 8 Br dxy
233 0.102344 8 Br dyz 232 -0.072799 8 Br dyy
229 0.068302 8 Br dxx 231 0.034520 8 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.633429D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.829198 8 Br dyy 234 -0.812615 8 Br dzz
233 -0.306113 8 Br dyz 230 0.095300 8 Br dxy
231 0.085235 8 Br dxz 238 0.070908 8 Br dyy
240 -0.069326 8 Br dzz 239 -0.026118 8 Br dyz
Vector 25 Occ=2.000000D+00 E=-2.633427D+00
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.642069 8 Br dyz 232 0.157284 8 Br dyy
234 -0.148919 8 Br dzz 239 0.140106 8 Br dyz
231 0.092063 8 Br dxz 230 -0.087598 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.083513D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.505907 1 O s 10 0.357439 1 O s
2 -0.172230 1 O s 35 0.138227 2 C s
39 0.127234 2 C s 1 -0.111623 1 O s
155 0.103460 6 C s 40 0.089837 2 C px
389 0.089875 13 H s 68 -0.085109 3 C s
Vector 27 Occ=2.000000D+00 E=-8.957196D-01
MO Center= -5.4D-01, -3.2D-02, -3.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.237129 6 C s 365 0.205847 12 C s
180 0.199887 7 C s 278 0.152136 9 C s
336 0.140150 11 C s 122 0.134220 5 C s
307 0.128842 10 C s 207 0.117317 8 Br s
35 0.104498 2 C s 369 0.104047 12 C s
Vector 28 Occ=2.000000D+00 E=-8.437724D-01
MO Center= -4.5D-01, 6.1D-01, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.206579 3 C s 93 0.207468 4 C s
207 -0.183373 8 Br s 278 -0.181658 9 C s
180 -0.180713 7 C s 35 0.166072 2 C s
122 0.142165 5 C s 209 -0.131669 8 Br s
307 -0.130014 10 C s 68 0.087350 3 C s
Vector 29 Occ=2.000000D+00 E=-8.155124D-01
MO Center= 5.5D-02, -6.1D-01, -6.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.354010 8 Br s 209 0.256113 8 Br s
336 -0.230475 11 C s 307 -0.179949 10 C s
365 -0.160783 12 C s 180 0.142093 7 C s
208 0.132632 8 Br s 122 0.129857 5 C s
340 -0.086689 11 C s 332 0.085377 11 C s
Vector 30 Occ=2.000000D+00 E=-7.628129D-01
MO Center= -7.1D-01, 1.4D-01, -4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.229961 12 C s 278 -0.209897 9 C s
93 -0.206720 4 C s 207 0.193993 8 Br s
307 -0.193983 10 C s 209 0.136145 8 Br s
35 0.125916 2 C s 64 -0.122386 3 C s
122 -0.098735 5 C s 282 -0.088298 9 C s
Vector 31 Occ=2.000000D+00 E=-7.606333D-01
MO Center= -2.7D-01, 8.0D-01, -1.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.278930 8 Br s 151 -0.252056 6 C s
64 0.219583 3 C s 122 -0.197544 5 C s
35 0.195001 2 C s 209 0.191706 8 Br s
208 0.109770 8 Br s 147 0.094365 6 C s
6 -0.092744 1 O s 60 -0.084858 3 C s
Vector 32 Occ=2.000000D+00 E=-7.217049D-01
MO Center= -4.2D-01, -1.9D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.258978 8 Br s 336 0.232120 11 C s
209 0.185839 8 Br s 180 -0.177775 7 C s
278 -0.170483 9 C s 122 0.159504 5 C s
35 -0.148078 2 C s 93 0.137895 4 C s
307 0.128451 10 C s 208 0.102194 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.530108D-01
MO Center= -1.3D+00, 7.5D-01, -6.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.212008 3 C s 278 -0.188709 9 C s
122 -0.159318 5 C s 35 -0.145691 2 C s
68 0.125377 3 C s 151 0.117697 6 C s
7 -0.111886 1 O px 336 0.111970 11 C s
37 0.110827 2 C py 8 0.093731 1 O py
Vector 34 Occ=2.000000D+00 E=-6.354999D-01
MO Center= -8.3D-01, 3.5D-01, -5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.232706 4 C s 307 -0.230320 10 C s
35 -0.122404 2 C s 180 0.118096 7 C s
151 -0.113452 6 C s 365 0.112582 12 C s
122 -0.107311 5 C s 338 0.096578 11 C py
124 0.094959 5 C py 336 0.090467 11 C s
Vector 35 Occ=2.000000D+00 E=-6.064092D-01
MO Center= -1.4D+00, 3.9D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.182579 7 C s 365 -0.182986 12 C s
7 0.171844 1 O px 207 -0.137895 8 Br s
152 0.135696 6 C px 336 0.129948 11 C s
11 0.128393 1 O px 3 0.117654 1 O px
36 -0.110515 2 C px 148 0.096163 6 C px
Vector 36 Occ=2.000000D+00 E=-5.584322D-01
MO Center= -1.2D+00, 5.2D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.163841 11 C s 122 0.148493 5 C s
307 -0.137203 10 C s 93 -0.126281 4 C s
7 -0.119060 1 O px 8 0.111279 1 O py
182 -0.109445 7 C py 151 -0.108365 6 C s
279 0.106290 9 C px 390 0.093533 13 H s
Vector 37 Occ=2.000000D+00 E=-5.268898D-01
MO Center= -1.1D+00, 2.2D-01, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.122026 11 C px 65 0.118038 3 C px
367 0.114206 12 C py 94 -0.101078 4 C px
450 0.100784 19 H s 308 -0.097670 10 C px
180 0.095597 7 C s 420 -0.091868 16 H s
207 -0.089158 8 Br s 333 -0.088366 11 C px
Vector 38 Occ=2.000000D+00 E=-5.194178D-01
MO Center= -9.3D-01, 5.8D-01, -5.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153340 3 C py 280 -0.134111 9 C py
400 0.132709 14 H s 35 -0.130880 2 C s
124 -0.122306 5 C py 180 -0.121678 7 C s
430 0.110395 17 H s 62 0.109752 3 C py
64 0.110087 3 C s 338 0.110103 11 C py
Vector 39 Occ=2.000000D+00 E=-4.932475D-01
MO Center= -7.7D-01, 7.0D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140333 5 C px 7 -0.121081 1 O px
36 0.112830 2 C px 153 -0.109870 6 C py
309 -0.106503 10 C py 95 0.103851 4 C py
182 0.102196 7 C py 119 0.100913 5 C px
366 -0.097622 12 C px 410 0.097943 15 H s
Vector 40 Occ=2.000000D+00 E=-4.692425D-01
MO Center= -1.1D+00, 1.1D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140442 9 C px 308 -0.134893 10 C px
366 0.133425 12 C px 152 -0.126139 6 C px
94 0.124265 4 C px 65 -0.104846 3 C px
7 0.104308 1 O px 275 0.098430 9 C px
304 -0.094090 10 C px 430 0.093653 17 H s
Vector 41 Occ=2.000000D+00 E=-4.474683D-01
MO Center= -1.0D+00, 3.8D-01, -5.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.155070 7 C py 66 -0.140515 3 C py
280 -0.140021 9 C py 367 -0.117537 12 C py
37 0.114373 2 C py 178 0.110787 7 C py
400 -0.110981 14 H s 338 0.109975 11 C py
62 -0.099133 3 C py 276 -0.098941 9 C py
Vector 42 Occ=2.000000D+00 E=-4.364862D-01
MO Center= -2.1D+00, 1.1D+00, -8.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239070 1 O pz 13 0.208619 1 O pz
38 0.194359 2 C pz 5 0.163407 1 O pz
368 0.136801 12 C pz 34 0.126281 2 C pz
42 0.107673 2 C pz 154 0.101251 6 C pz
67 0.100349 3 C pz 364 0.086597 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.298279D-01
MO Center= -5.4D-01, -4.7D-01, -2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.187931 11 C px 181 0.174778 7 C px
220 -0.174227 8 Br px 217 -0.156130 8 Br px
450 -0.135485 19 H s 333 0.130539 11 C px
177 0.115770 7 C px 449 -0.113935 19 H s
184 0.108172 7 C s 207 -0.105914 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.207684D-01
MO Center= -9.4D-01, 8.2D-01, -6.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194243 4 C py 124 -0.160833 5 C py
309 0.159795 10 C py 91 0.136832 4 C py
410 0.120161 15 H s 99 0.118355 4 C py
120 -0.114828 5 C py 305 0.111887 10 C py
8 0.108981 1 O py 409 0.106612 15 H s
Vector 45 Occ=2.000000D+00 E=-4.064059D-01
MO Center= -1.2D+00, 2.6D-01, -6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.166939 1 O py 10 -0.151453 1 O s
123 -0.143089 5 C px 12 0.131373 1 O py
280 0.125094 9 C py 4 0.117415 1 O py
6 -0.117407 1 O s 430 -0.116306 17 H s
66 0.102146 3 C py 119 -0.101007 5 C px
Vector 46 Occ=2.000000D+00 E=-3.931488D-01
MO Center= -9.4D-01, -6.1D-02, -5.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.216507 1 O pz 13 0.190946 1 O pz
183 -0.173348 7 C pz 5 0.147936 1 O pz
154 -0.140018 6 C pz 281 -0.126921 9 C pz
179 -0.111014 7 C pz 187 -0.110226 7 C pz
219 -0.100392 8 Br pz 310 -0.095868 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.884127D-01
MO Center= -8.0D-01, 7.3D-01, -3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.167764 4 C px 65 0.162737 3 C px
8 0.146677 1 O py 12 0.122019 1 O py
90 -0.116346 4 C px 61 0.115348 3 C px
220 0.115615 8 Br px 181 -0.111854 7 C px
123 0.110409 5 C px 7 0.105203 1 O px
Vector 48 Occ=2.000000D+00 E=-3.587339D-01
MO Center= -7.2D-01, 2.0D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.159627 2 C py 182 -0.124437 7 C py
41 0.121275 2 C py 153 0.119382 6 C py
338 0.119929 11 C py 95 0.118101 4 C py
367 -0.113081 12 C py 33 0.110694 2 C py
124 -0.110175 5 C py 66 -0.108157 3 C py
Vector 49 Occ=2.000000D+00 E=-3.524823D-01
MO Center= -6.5D-01, 6.5D-02, -3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.143541 6 C px 366 -0.130299 12 C px
220 0.126980 8 Br px 337 0.122785 11 C px
217 0.113656 8 Br px 148 0.101758 6 C px
279 0.102080 9 C px 308 -0.098084 10 C px
450 -0.098284 19 H s 7 -0.092625 1 O px
Vector 50 Occ=2.000000D+00 E=-3.390172D-01
MO Center= -7.4D-01, 1.1D+00, -4.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.191438 4 C pz 9 -0.167094 1 O pz
125 0.161475 5 C pz 13 -0.153621 1 O pz
67 0.142403 3 C pz 100 0.139637 4 C pz
92 0.124414 4 C pz 129 0.115278 5 C pz
281 -0.115252 9 C pz 5 -0.114572 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.222349D-01
MO Center= 2.6D-01, -8.0D-01, 8.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.294500 8 Br pz 222 0.226598 8 Br pz
339 -0.172994 11 C pz 225 0.165939 8 Br pz
310 -0.139580 10 C pz 343 -0.128820 11 C pz
368 -0.121849 12 C pz 335 -0.113413 11 C pz
314 -0.105562 10 C pz 183 0.100812 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.931909D-01
MO Center= 2.3D+00, -8.7D-01, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.416715 8 Br py 221 0.342522 8 Br py
224 0.269562 8 Br py 215 -0.095118 8 Br py
186 -0.077121 7 C py 199 0.061992 7 C dxy
264 0.060265 8 Br fxxy 279 0.058973 9 C px
123 -0.058613 5 C px 269 0.058361 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.665052D-01
MO Center= -2.5D-02, 2.4D-01, -1.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.260652 8 Br pz 222 0.199462 8 Br pz
225 0.179843 8 Br pz 154 -0.166089 6 C pz
9 -0.146414 1 O pz 67 0.143776 3 C pz
13 -0.138790 1 O pz 158 -0.123544 6 C pz
71 0.118600 3 C pz 183 -0.116840 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.638714D-01
MO Center= -7.5D-01, 3.4D-02, -5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.205899 12 C pz 281 0.190138 9 C pz
372 -0.160980 12 C pz 285 0.159152 9 C pz
96 0.152376 4 C pz 310 0.142823 10 C pz
154 -0.134938 6 C pz 364 -0.134471 12 C pz
67 0.129776 3 C pz 277 0.125722 9 C pz
Vector 55 Occ=2.000000D+00 E=-2.188964D-01
MO Center= -7.9D-01, 5.5D-01, -4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180317 5 C pz 129 0.167192 5 C pz
38 -0.163260 2 C pz 183 -0.155188 7 C pz
42 -0.149716 2 C pz 339 0.142936 11 C pz
13 0.137022 1 O pz 9 0.135142 1 O pz
67 -0.132574 3 C pz 187 -0.130961 7 C pz
Vector 56 Occ=0.000000D+00 E=-5.818767D-02
MO Center= -8.1D-01, 4.0D-02, -5.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.333991 7 C pz 347 0.309440 11 C pz
187 0.261203 7 C pz 343 0.247018 11 C pz
42 -0.242903 2 C pz 289 -0.208527 9 C pz
183 0.202138 7 C pz 129 -0.194129 5 C pz
133 -0.188089 5 C pz 339 0.188901 11 C pz
Vector 57 Occ=0.000000D+00 E=-3.406090D-02
MO Center= -8.2D-01, 3.5D-01, -5.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -0.426668 12 C pz 162 0.389706 6 C pz
104 -0.361767 4 C pz 75 0.346549 3 C pz
318 0.320927 10 C pz 289 -0.293756 9 C pz
100 -0.259422 4 C pz 314 0.254405 10 C pz
158 0.247998 6 C pz 372 -0.240716 12 C pz
Vector 58 Occ=0.000000D+00 E=-1.925515D-02
MO Center= -3.0D+00, 2.2D+00, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.750479 14 H s 74 -1.171199 3 C py
392 1.032539 13 H s 452 0.811079 19 H s
44 0.760285 2 C px 160 0.749206 6 C px
159 -0.722950 6 C s 374 -0.665703 12 C px
344 -0.612421 11 C s 43 -0.601924 2 C s
Vector 59 Occ=0.000000D+00 E=-1.280097D-02
MO Center= 1.5D+00, -2.0D-02, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.860586 8 Br s 189 -1.223568 7 C px
402 -1.033373 14 H s 226 -0.895858 8 Br px
422 -0.826866 16 H s 161 0.759450 6 C py
188 -0.753886 7 C s 442 0.643701 18 H s
74 0.628923 3 C py 375 0.608612 12 C py
Vector 60 Occ=0.000000D+00 E=-1.505330D-05
MO Center= -1.7D-01, -2.1D+00, -5.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.573771 7 C px 210 -3.091594 8 Br s
315 -2.488330 10 C s 442 2.408743 18 H s
432 2.186704 17 H s 287 -2.040859 9 C px
317 1.703589 10 C py 422 1.649802 16 H s
72 -1.489846 3 C s 188 1.318384 7 C s
Vector 61 Occ=0.000000D+00 E= 4.283731D-03
MO Center= -8.6D-01, 2.6D+00, -7.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.082712 15 H s 103 -1.875803 4 C py
402 1.406227 14 H s 452 -1.361071 19 H s
102 -1.350692 4 C px 44 -1.341288 2 C px
375 -1.295527 12 C py 442 -1.180452 18 H s
392 -1.024851 13 H s 161 -0.926085 6 C py
Vector 62 Occ=0.000000D+00 E= 1.612347D-02
MO Center= -6.5D-01, 5.6D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.771829 6 C pz 133 0.758115 5 C pz
191 0.651389 7 C pz 46 0.358832 2 C pz
42 0.344702 2 C pz 347 0.337875 11 C pz
104 -0.323573 4 C pz 289 -0.310685 9 C pz
129 0.280891 5 C pz 158 -0.252541 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.127029D-02
MO Center= -7.6D-01, -1.6D+00, -6.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.847811 17 H s 288 2.880848 9 C py
442 -2.677228 18 H s 210 -2.400041 8 Br s
287 -2.314805 9 C px 452 -2.275912 19 H s
412 -2.152548 15 H s 317 -2.068517 10 C py
189 2.042412 7 C px 101 1.925937 4 C s
Vector 64 Occ=0.000000D+00 E= 2.439407D-02
MO Center= -6.2D-01, 9.6D-01, -4.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -3.741499 16 H s 402 3.722060 14 H s
131 3.405248 5 C px 345 -3.297207 11 C px
452 -3.226438 19 H s 374 2.308217 12 C px
74 -2.184342 3 C py 442 1.917577 18 H s
73 1.887987 3 C px 160 -1.818650 6 C px
Vector 65 Occ=0.000000D+00 E= 4.059682D-02
MO Center= -5.9D-01, 1.1D+00, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.567854 14 H s 74 -2.611603 3 C py
101 2.350565 4 C s 210 2.335971 8 Br s
392 -1.770791 13 H s 412 -1.759648 15 H s
345 1.445276 11 C px 44 -1.399935 2 C px
442 -1.388885 18 H s 130 1.294708 5 C s
Vector 66 Occ=0.000000D+00 E= 4.223146D-02
MO Center= 2.7D-01, -3.0D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.711648 12 C pz 162 -1.369581 6 C pz
191 1.230825 7 C pz 347 -1.085460 11 C pz
228 -1.010940 8 Br pz 46 -0.890048 2 C pz
289 -0.880454 9 C pz 219 0.524056 8 Br pz
225 0.462883 8 Br pz 318 0.431223 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.847970D-02
MO Center= -4.7D-01, -1.2D+00, -4.8D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.912799 19 H s 210 4.729317 8 Br s
442 4.487620 18 H s 189 -3.215437 7 C px
345 -3.221320 11 C px 130 -3.127612 5 C s
317 3.108620 10 C py 422 3.041868 16 H s
131 -2.893491 5 C px 315 2.682487 10 C s
Vector 68 Occ=0.000000D+00 E= 5.198052D-02
MO Center= 5.0D-01, 7.6D-01, 2.8D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.261695 15 H s 210 4.820572 8 Br s
402 -4.414501 14 H s 189 -4.352870 7 C px
432 3.835335 17 H s 103 -3.628228 4 C py
422 -3.464237 16 H s 74 2.546774 3 C py
442 -2.490878 18 H s 131 2.030949 5 C px
Vector 69 Occ=0.000000D+00 E= 6.325674D-02
MO Center= -1.1D-01, 6.2D-01, -3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.770476 12 C pz 228 1.243764 8 Br pz
347 -1.247490 11 C pz 46 -0.992674 2 C pz
75 -0.772118 3 C pz 318 0.745500 10 C pz
191 -0.702634 7 C pz 104 0.518351 4 C pz
219 -0.481136 8 Br pz 225 -0.469002 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.644583D-02
MO Center= -6.6D-01, 2.0D-01, -7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.447518 10 C pz 104 1.411140 4 C pz
191 1.354452 7 C pz 289 -1.346926 9 C pz
46 1.129673 2 C pz 75 -1.120115 3 C pz
162 -0.525063 6 C pz 228 -0.440438 8 Br pz
376 -0.390435 12 C pz 347 -0.350775 11 C pz
Vector 71 Occ=0.000000D+00 E= 6.913723D-02
MO Center= -7.9D-01, 3.7D-01, 1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.263526 6 C pz 376 -4.071092 12 C pz
191 -2.699538 7 C pz 46 2.564946 2 C pz
133 -1.859656 5 C pz 75 -1.686806 3 C pz
347 1.653643 11 C pz 289 1.536539 9 C pz
210 0.972020 8 Br s 189 -0.720386 7 C px
Vector 72 Occ=0.000000D+00 E= 7.329163D-02
MO Center= -8.8D-03, 3.0D-01, -2.8D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.394048 8 Br s 189 -5.846140 7 C px
188 -4.384681 7 C s 44 4.255919 2 C px
102 3.415655 4 C px 315 3.160724 10 C s
412 -3.090692 15 H s 373 -3.065280 12 C s
226 -2.773247 8 Br px 130 -2.726270 5 C s
Vector 73 Occ=0.000000D+00 E= 7.838675D-02
MO Center= 6.6D-02, -2.3D-01, 2.5D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 4.965268 7 C px 315 -4.964641 10 C s
442 4.577900 18 H s 402 -3.998798 14 H s
317 3.760507 10 C py 412 3.693750 15 H s
188 3.419457 7 C s 287 -3.285167 9 C px
74 2.904881 3 C py 373 2.766137 12 C s
Vector 74 Occ=0.000000D+00 E= 8.647081D-02
MO Center= -2.2D-01, 5.4D-01, 3.9D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.259403 10 C s 210 -6.812272 8 Br s
101 -6.476814 4 C s 189 6.200437 7 C px
73 4.869051 3 C px 344 4.320785 11 C s
130 -3.914087 5 C s 422 -3.845831 16 H s
316 2.339891 10 C px 288 2.323138 9 C py
Vector 75 Occ=0.000000D+00 E= 9.096490D-02
MO Center= -2.2D+00, 1.7D+00, -4.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.321274 7 C px 44 -5.362566 2 C px
160 -5.379389 6 C px 374 4.872374 12 C px
210 -4.701190 8 Br s 402 -4.381848 14 H s
74 4.219968 3 C py 161 3.623853 6 C py
422 -3.052166 16 H s 344 2.969494 11 C s
Vector 76 Occ=0.000000D+00 E= 1.002744D-01
MO Center= 2.2D-01, -1.5D-01, -1.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.526290 10 C s 210 -7.848637 8 Br s
130 -7.423997 5 C s 101 -6.913026 4 C s
102 5.175263 4 C px 422 4.747937 16 H s
344 4.330572 11 C s 412 -4.289229 15 H s
373 -4.193834 12 C s 72 3.980988 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041211D-01
MO Center= -3.5D-01, -7.8D-01, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.945786 12 C pz 162 3.658412 6 C pz
46 2.850234 2 C pz 133 -2.092914 5 C pz
347 2.095894 11 C pz 191 -1.590338 7 C pz
75 -1.540831 3 C pz 228 1.118587 8 Br pz
318 -1.114375 10 C pz 210 -0.947941 8 Br s
Vector 78 Occ=0.000000D+00 E= 1.092005D-01
MO Center= -9.0D-01, 3.8D+00, -9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.406026 15 H s 402 5.722666 14 H s
103 -5.279095 4 C py 74 -4.350718 3 C py
375 -4.221764 12 C py 161 -3.815230 6 C py
102 -3.405159 4 C px 315 -3.107026 10 C s
72 -2.926026 3 C s 44 -2.729768 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111348D-01
MO Center= -1.1D+00, -1.9D+00, -1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.946379 7 C px 315 -6.531949 10 C s
442 6.129518 18 H s 317 6.028889 10 C py
287 -4.887084 9 C px 210 -4.709381 8 Br s
432 3.661842 17 H s 72 -3.603326 3 C s
375 2.872000 12 C py 344 -2.805176 11 C s
Vector 80 Occ=0.000000D+00 E= 1.115085D-01
MO Center= -4.8D-01, -2.7D-01, 2.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.375117 10 C s 189 -5.719993 7 C px
287 5.309642 9 C px 72 4.580388 3 C s
210 4.157657 8 Br s 344 3.530798 11 C s
317 -3.485057 10 C py 442 -3.311065 18 H s
432 -3.185149 17 H s 130 -2.997032 5 C s
Vector 81 Occ=0.000000D+00 E= 1.156015D-01
MO Center= -3.0D-01, 1.4D-01, 2.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.770163 10 C s 101 -14.348243 4 C s
73 11.100437 3 C px 130 -11.142597 5 C s
72 8.815358 3 C s 287 8.757158 9 C px
210 7.742339 8 Br s 344 7.725818 11 C s
188 -7.482120 7 C s 373 -6.924336 12 C s
Vector 82 Occ=0.000000D+00 E= 1.246102D-01
MO Center= -7.6D-01, 2.5D-01, -7.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.868203 12 C pz 104 1.746685 4 C pz
347 1.485461 11 C pz 191 -1.253385 7 C pz
133 -0.740405 5 C pz 75 -0.667748 3 C pz
162 0.623160 6 C pz 374 0.606684 12 C px
131 0.532156 5 C px 315 0.511643 10 C s
Vector 83 Occ=0.000000D+00 E= 1.302587D-01
MO Center= -1.6D+00, -1.6D+00, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.052911 17 H s 288 9.239969 9 C py
345 -9.222837 11 C px 452 -8.808746 19 H s
103 5.073775 4 C py 161 4.879160 6 C py
287 -4.370660 9 C px 131 4.108551 5 C px
412 -3.496749 15 H s 190 -3.327925 7 C py
Vector 84 Occ=0.000000D+00 E= 1.323041D-01
MO Center= -6.8D-01, 2.3D-01, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.310656 4 C pz 345 -2.868120 11 C px
75 -2.807461 3 C pz 318 -2.794863 10 C pz
162 2.690182 6 C pz 133 -2.661905 5 C pz
287 -2.465211 9 C px 452 -2.330037 19 H s
288 2.249416 9 C py 189 2.086772 7 C px
Vector 85 Occ=0.000000D+00 E= 1.352141D-01
MO Center= -6.6D-01, -5.3D-01, -7.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.355854 7 C px 210 -6.081491 8 Br s
374 6.040844 12 C px 402 5.209425 14 H s
345 -4.921809 11 C px 160 -4.852284 6 C px
316 4.747284 10 C px 344 4.762910 11 C s
44 -4.125266 2 C px 287 -3.484286 9 C px
Vector 86 Occ=0.000000D+00 E= 1.369551D-01
MO Center= 5.5D-02, 1.9D+00, 1.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 9.998856 16 H s 74 7.514821 3 C py
402 -6.464383 14 H s 131 -6.155104 5 C px
130 -4.837665 5 C s 189 -3.829184 7 C px
101 -3.691209 4 C s 103 -3.665619 4 C py
315 3.561229 10 C s 374 -3.506015 12 C px
Vector 87 Occ=0.000000D+00 E= 1.505243D-01
MO Center= -1.1D+00, 5.6D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.449706 2 C pz 376 -4.347813 12 C pz
75 -2.880868 3 C pz 289 2.435697 9 C pz
191 -1.851455 7 C pz 162 1.232652 6 C pz
318 -1.148997 10 C pz 131 1.129856 5 C px
102 -1.095734 4 C px 130 1.092249 5 C s
Vector 88 Occ=0.000000D+00 E= 1.522456D-01
MO Center= -1.1D+00, 1.0D+00, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.868663 8 Br s 432 4.093461 17 H s
44 4.038007 2 C px 412 3.710692 15 H s
422 -3.295114 16 H s 73 -3.121510 3 C px
402 -2.755421 14 H s 103 -2.669599 4 C py
374 -2.393676 12 C px 288 2.168585 9 C py
Vector 89 Occ=0.000000D+00 E= 1.541300D-01
MO Center= 1.2D-01, 1.4D+00, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.782150 10 C s 412 -6.479872 15 H s
130 -6.110929 5 C s 422 5.785752 16 H s
131 -5.201870 5 C px 103 5.085764 4 C py
102 4.959717 4 C px 344 3.677138 11 C s
101 -3.577366 4 C s 72 3.346481 3 C s
Vector 90 Occ=0.000000D+00 E= 1.592253D-01
MO Center= -9.8D-01, -8.9D-01, -1.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.152863 5 C s 315 -10.106548 10 C s
442 -10.028495 18 H s 317 -9.300751 10 C py
101 9.103520 4 C s 432 7.750420 17 H s
102 -7.473092 4 C px 422 -7.443171 16 H s
287 -7.250125 9 C px 452 6.451098 19 H s
Vector 91 Occ=0.000000D+00 E= 1.700291D-01
MO Center= -7.0D-01, 1.2D+00, -3.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.099731 4 C s 422 10.496907 16 H s
103 9.358173 4 C py 131 -8.758655 5 C px
412 -8.517930 15 H s 315 -7.709524 10 C s
345 7.635882 11 C px 74 -7.442059 3 C py
72 -7.334708 3 C s 402 6.518036 14 H s
Vector 92 Occ=0.000000D+00 E= 1.737363D-01
MO Center= -7.7D-01, -5.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.860946 8 Br s 347 3.943543 11 C pz
376 -3.599439 12 C pz 191 2.743181 7 C pz
189 -2.680680 7 C px 318 -2.505079 10 C pz
374 -1.807926 12 C px 44 1.588230 2 C px
131 -1.580431 5 C px 188 -1.457519 7 C s
Vector 93 Occ=0.000000D+00 E= 1.766731D-01
MO Center= -1.7D-01, -9.4D-01, 4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.459669 8 Br s 317 4.931530 10 C py
189 -4.706824 7 C px 288 -4.054340 9 C py
442 3.966838 18 H s 452 -3.965870 19 H s
374 -3.744966 12 C px 345 -3.599612 11 C px
287 -3.264196 9 C px 188 -3.226575 7 C s
Vector 94 Occ=0.000000D+00 E= 1.854630D-01
MO Center= -5.4D-01, 4.7D-01, -1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 25.013207 10 C s 101 -15.214209 4 C s
72 12.509210 3 C s 130 -12.557188 5 C s
287 10.509622 9 C px 373 -9.484700 12 C s
73 9.080083 3 C px 188 -8.412119 7 C s
102 8.160094 4 C px 344 8.147011 11 C s
Vector 95 Occ=0.000000D+00 E= 1.867835D-01
MO Center= -9.0D-01, -3.2D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.577788 10 C s 288 10.045668 9 C py
161 9.885795 6 C py 346 9.275664 11 C py
74 -8.780783 3 C py 188 -8.758757 7 C s
375 -8.388513 12 C py 103 7.912186 4 C py
317 -7.897201 10 C py 45 7.122399 2 C py
Vector 96 Occ=0.000000D+00 E= 1.934215D-01
MO Center= -1.5D-01, 6.6D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.961362 10 C s 210 5.221725 8 Br s
189 -4.994621 7 C px 104 4.186283 4 C pz
133 -4.046519 5 C pz 75 -3.971570 3 C pz
72 3.858085 3 C s 188 -3.851252 7 C s
46 3.642625 2 C pz 130 -3.626261 5 C s
Vector 97 Occ=0.000000D+00 E= 1.944224D-01
MO Center= -6.3D-01, 8.5D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.200185 8 Br s 189 14.820983 7 C px
44 -11.334168 2 C px 188 7.877745 7 C s
72 -7.160640 3 C s 315 -6.720148 10 C s
102 -6.374294 4 C px 374 6.190117 12 C px
130 6.081718 5 C s 373 5.568536 12 C s
Vector 98 Occ=0.000000D+00 E= 2.020511D-01
MO Center= -8.4D-01, -5.1D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.832611 7 C pz 289 -4.854362 9 C pz
318 4.251113 10 C pz 46 3.951697 2 C pz
75 -2.947910 3 C pz 347 -2.919893 11 C pz
104 2.562825 4 C pz 133 -2.165972 5 C pz
376 -2.065039 12 C pz 189 1.250169 7 C px
Vector 99 Occ=0.000000D+00 E= 2.089961D-01
MO Center= 3.2D-01, -2.1D-01, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 16.281262 7 C px 315 -13.399378 10 C s
210 -12.988005 8 Br s 188 9.582513 7 C s
130 9.097026 5 C s 373 8.848004 12 C s
72 -8.135308 3 C s 102 -7.803868 4 C px
287 -7.486897 9 C px 101 7.245917 4 C s
Vector 100 Occ=0.000000D+00 E= 2.202508D-01
MO Center= 2.4D-01, 5.4D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.948478 6 C pz 210 -9.633073 8 Br s
376 -8.068569 12 C pz 189 5.808731 7 C px
191 -5.503747 7 C pz 133 -5.318518 5 C pz
161 5.099635 6 C py 103 4.050091 4 C py
315 4.056358 10 C s 344 3.884720 11 C s
Vector 101 Occ=0.000000D+00 E= 2.213858D-01
MO Center= 2.4D-01, 4.5D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.735096 6 C pz 376 -9.881596 12 C pz
191 -8.292197 7 C pz 210 7.472126 8 Br s
133 -6.114810 5 C pz 73 4.960905 3 C px
130 -4.740272 5 C s 101 -4.376942 4 C s
189 -4.098687 7 C px 289 3.874713 9 C pz
Vector 102 Occ=0.000000D+00 E= 2.253046D-01
MO Center= 1.0D-01, 2.3D-01, -7.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.416200 10 C s 101 -21.692430 4 C s
130 -19.237117 5 C s 72 16.299914 3 C s
344 16.265634 11 C s 287 12.468273 9 C px
346 10.290642 11 C py 190 9.741627 7 C py
73 9.578077 3 C px 373 -9.417405 12 C s
Vector 103 Occ=0.000000D+00 E= 2.266435D-01
MO Center= 2.0D-01, 2.1D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.450631 6 C pz 315 8.468179 10 C s
376 -8.446090 12 C pz 191 -5.898551 7 C pz
101 -5.748161 4 C s 130 -5.063154 5 C s
72 4.232087 3 C s 344 3.732412 11 C s
347 3.597080 11 C pz 287 3.155968 9 C px
Vector 104 Occ=0.000000D+00 E= 2.328514D-01
MO Center= -3.9D-01, 3.0D-03, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 37.037208 10 C s 101 -27.048369 4 C s
130 -23.609445 5 C s 72 19.766534 3 C s
190 15.020219 7 C py 344 14.891158 11 C s
373 -14.108442 12 C s 73 13.824984 3 C px
287 13.261441 9 C px 188 -11.621280 7 C s
Vector 105 Occ=0.000000D+00 E= 2.381137D-01
MO Center= -4.0D-01, 1.5D-01, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.653957 10 C s 101 -11.642802 4 C s
374 10.380370 12 C px 344 8.879830 11 C s
160 -8.451403 6 C px 189 7.986328 7 C px
73 7.572371 3 C px 131 7.136940 5 C px
130 -6.402834 5 C s 159 6.071542 6 C s
Vector 106 Occ=0.000000D+00 E= 2.426520D-01
MO Center= -5.5D-01, 6.9D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -15.627624 10 C s 101 15.237184 4 C s
189 -15.053171 7 C px 130 11.157100 5 C s
210 9.040916 8 Br s 375 -8.641063 12 C py
344 -7.293127 11 C s 316 -5.831984 10 C px
72 -5.161768 3 C s 102 -4.814207 4 C px
Vector 107 Occ=0.000000D+00 E= 2.447810D-01
MO Center= -1.3D+00, -6.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.390096 7 C px 315 -7.712203 10 C s
317 7.679834 10 C py 375 7.088939 12 C py
287 -6.640264 9 C px 345 5.792290 11 C px
346 -5.542745 11 C py 422 -5.517562 16 H s
210 -5.199358 8 Br s 452 4.850642 19 H s
Vector 108 Occ=0.000000D+00 E= 2.582417D-01
MO Center= -9.6D-01, 6.2D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.232039 10 C s 101 -15.906114 4 C s
161 13.586335 6 C py 130 -10.434384 5 C s
72 10.325093 3 C s 188 -10.089033 7 C s
344 8.978062 11 C s 288 8.899508 9 C py
373 -8.414863 12 C s 375 7.290976 12 C py
Vector 109 Occ=0.000000D+00 E= 2.615218D-01
MO Center= -4.8D-01, 3.1D-01, -5.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.111958 10 C s 189 -15.858544 7 C px
130 -15.177372 5 C s 72 13.808016 3 C s
101 -13.426325 4 C s 287 13.090880 9 C px
160 11.776762 6 C px 373 -11.666500 12 C s
73 9.288020 3 C px 374 -9.169347 12 C px
Vector 110 Occ=0.000000D+00 E= 2.647816D-01
MO Center= 3.3D-01, 5.5D-02, 9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.658168 10 C s 130 9.965629 5 C s
189 9.371075 7 C px 160 -8.995812 6 C px
72 -8.401683 3 C s 287 -8.127649 9 C px
101 7.648437 4 C s 374 7.353714 12 C px
373 7.071972 12 C s 73 -6.344344 3 C px
Vector 111 Occ=0.000000D+00 E= 2.781085D-01
MO Center= -2.1D-01, -9.6D-02, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.758470 10 C s 344 15.246091 11 C s
101 -14.982859 4 C s 161 15.056232 6 C py
287 12.729846 9 C px 45 12.176012 2 C py
346 11.841068 11 C py 188 -11.396583 7 C s
73 10.913097 3 C px 131 10.385224 5 C px
Vector 112 Occ=0.000000D+00 E= 2.827443D-01
MO Center= -1.7D+00, 7.8D-01, -7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.880669 2 C pz 376 -6.768829 12 C pz
75 -3.182215 3 C pz 17 -2.471792 1 O pz
347 2.314958 11 C pz 162 2.128817 6 C pz
374 2.068902 12 C px 44 -1.893312 2 C px
73 1.751216 3 C px 160 -1.706648 6 C px
Vector 113 Occ=0.000000D+00 E= 2.851261D-01
MO Center= -1.4D+00, 8.3D-01, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 10.884689 12 C px 44 -9.851209 2 C px
189 9.611119 7 C px 160 -9.548314 6 C px
73 8.857449 3 C px 101 -6.827522 4 C s
315 6.201536 10 C s 39 -5.755468 2 C s
132 4.405112 5 C py 286 -4.407354 9 C s
Vector 114 Occ=0.000000D+00 E= 2.919519D-01
MO Center= -1.3D+00, -3.4D-02, -6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.136350 4 C s 315 -15.956340 10 C s
344 -10.669816 11 C s 130 10.289993 5 C s
103 10.102027 4 C py 74 -9.693395 3 C py
72 -9.464239 3 C s 189 -9.460859 7 C px
316 -7.754006 10 C px 73 -6.766720 3 C px
Vector 115 Occ=0.000000D+00 E= 2.977158D-01
MO Center= -4.0D-01, 7.1D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.051625 10 C s 101 -18.006253 4 C s
130 -17.128294 5 C s 375 11.067549 12 C py
102 10.859196 4 C px 344 9.893883 11 C s
73 9.733446 3 C px 190 9.572326 7 C py
72 8.810190 3 C s 316 7.670777 10 C px
Vector 116 Occ=0.000000D+00 E= 3.032017D-01
MO Center= -4.8D-01, -1.7D-01, -2.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.889741 2 C px 375 9.136573 12 C py
345 -9.067146 11 C px 189 -8.270180 7 C px
103 7.392915 4 C py 374 -7.199062 12 C px
160 7.008326 6 C px 102 6.879444 4 C px
317 6.817218 10 C py 452 -6.440485 19 H s
Vector 117 Occ=0.000000D+00 E= 3.146874D-01
MO Center= -1.5D-01, -2.1D-01, -3.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.343385 10 C s 130 -19.925225 5 C s
287 16.913742 9 C px 72 16.376342 3 C s
101 -16.223453 4 C s 102 15.169328 4 C px
373 -12.360531 12 C s 131 -12.255112 5 C px
190 11.502346 7 C py 188 -10.974389 7 C s
Vector 118 Occ=0.000000D+00 E= 3.161686D-01
MO Center= -1.1D-01, 9.3D-01, -6.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.315708 10 C s 74 -11.887277 3 C py
103 8.809548 4 C py 317 -7.950187 10 C py
402 7.881292 14 H s 130 -7.751811 5 C s
210 7.566454 8 Br s 346 7.595123 11 C py
287 7.464062 9 C px 288 7.264071 9 C py
Vector 119 Occ=0.000000D+00 E= 3.242229D-01
MO Center= -1.5D+00, -3.8D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.648154 10 C s 101 -16.603810 4 C s
130 -14.242623 5 C s 344 14.206894 11 C s
73 13.608287 3 C px 317 13.373049 10 C py
316 12.452572 10 C px 442 10.614131 18 H s
45 10.345333 2 C py 374 10.099892 12 C px
Vector 120 Occ=0.000000D+00 E= 3.268378D-01
MO Center= -1.1D+00, -3.2D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.798922 4 C s 130 9.825666 5 C s
317 -9.813981 10 C py 190 -8.340436 7 C py
288 8.045907 9 C py 210 -7.692953 8 Br s
72 -7.537157 3 C s 73 -7.509314 3 C px
315 -7.383614 10 C s 14 -7.184386 1 O s
Vector 121 Occ=0.000000D+00 E= 3.298639D-01
MO Center= 1.0D+00, -7.0D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.920204 4 C s 315 -5.279995 10 C s
130 5.045957 5 C s 317 -4.724151 10 C py
225 4.141352 8 Br pz 191 -4.037650 7 C pz
190 -3.769284 7 C py 73 -3.476089 3 C px
72 -3.376654 3 C s 288 3.302700 9 C py
Vector 122 Occ=0.000000D+00 E= 3.388649D-01
MO Center= -1.5D-01, 6.9D-01, -2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.044194 6 C py 103 8.864090 4 C py
190 -8.321226 7 C py 288 7.247264 9 C py
132 -6.399711 5 C py 130 6.268332 5 C s
282 -6.237635 9 C s 101 5.941543 4 C s
72 -5.832412 3 C s 432 4.995394 17 H s
Vector 123 Occ=0.000000D+00 E= 3.496308D-01
MO Center= 3.9D-01, -3.4D-01, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.120081 7 C px 374 8.345997 12 C px
160 -8.206497 6 C px 184 -5.832400 7 C s
210 -5.587721 8 Br s 188 5.487281 7 C s
44 -5.226115 2 C px 159 4.994668 6 C s
14 -4.926146 1 O s 344 4.944355 11 C s
Vector 124 Occ=0.000000D+00 E= 3.611607D-01
MO Center= -1.2D-01, 4.3D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.068901 7 C px 375 8.497221 12 C py
317 8.262691 10 C py 14 -7.587041 1 O s
188 7.320137 7 C s 126 7.193626 5 C s
346 -7.180779 11 C py 422 -7.120493 16 H s
132 6.422847 5 C py 43 6.390497 2 C s
Vector 125 Occ=0.000000D+00 E= 3.658353D-01
MO Center= -6.6D-01, 2.7D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -7.638899 10 C s 131 6.970363 5 C px
422 -6.633138 16 H s 375 6.108815 12 C py
161 -5.085352 6 C py 344 -5.032447 11 C s
45 -4.908326 2 C py 374 -4.711344 12 C px
44 3.913017 2 C px 346 -3.892222 11 C py
Vector 126 Occ=0.000000D+00 E= 3.785318D-01
MO Center= -1.2D+00, 3.6D-01, -8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.193022 8 Br s 189 13.970751 7 C px
103 10.614032 4 C py 14 10.020656 1 O s
375 -9.322151 12 C py 101 8.995236 4 C s
44 7.789902 2 C px 345 7.703693 11 C px
315 -7.436795 10 C s 130 7.219576 5 C s
Vector 127 Occ=0.000000D+00 E= 3.950584D-01
MO Center= -7.5D-01, -2.7D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.380174 7 C px 210 -20.148365 8 Br s
374 10.502817 12 C px 44 -10.027698 2 C px
160 -8.681170 6 C px 188 8.605358 7 C s
102 -7.524984 4 C px 72 -7.189464 3 C s
311 -6.908205 10 C s 373 5.813945 12 C s
Vector 128 Occ=0.000000D+00 E= 4.104867D-01
MO Center= -4.8D-01, 5.1D-01, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.965811 7 C px 44 -8.547878 2 C px
210 -7.972592 8 Br s 374 7.655479 12 C px
160 -7.424585 6 C px 14 -5.288303 1 O s
373 4.187294 12 C s 159 3.838106 6 C s
188 3.857020 7 C s 131 3.631413 5 C px
Vector 129 Occ=0.000000D+00 E= 4.251010D-01
MO Center= -6.2D-01, -5.8D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 8.585619 12 C px 155 -7.789111 6 C s
160 -7.512278 6 C px 131 6.027373 5 C px
344 6.013993 11 C s 369 -5.924472 12 C s
14 5.742771 1 O s 345 -5.054291 11 C px
375 -4.737026 12 C py 422 -4.301598 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306463D-01
MO Center= -6.7D-01, 9.8D-01, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.083296 10 C s 101 -12.995994 4 C s
130 -9.595255 5 C s 375 8.854371 12 C py
72 8.760011 3 C s 344 8.277690 11 C s
155 -7.345467 6 C s 102 6.785919 4 C px
190 6.542424 7 C py 126 -6.272458 5 C s
Vector 131 Occ=0.000000D+00 E= 4.338957D-01
MO Center= -6.7D-01, -2.8D-01, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.105394 8 Br s 315 -7.023544 10 C s
288 -6.983452 9 C py 97 5.096031 4 C s
14 -4.906274 1 O s 161 -4.832344 6 C py
189 -4.677275 7 C px 282 4.628046 9 C s
391 4.560309 13 H s 346 -4.474987 11 C py
Vector 132 Occ=0.000000D+00 E= 4.481583D-01
MO Center= -5.2D-02, 6.3D-01, 7.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 18.020640 8 Br s 189 -13.962194 7 C px
188 -8.317970 7 C s 155 7.018830 6 C s
374 -6.166061 12 C px 72 5.949021 3 C s
373 -5.857352 12 C s 315 5.811483 10 C s
68 -5.085571 3 C s 44 4.916627 2 C px
Vector 133 Occ=0.000000D+00 E= 4.640065D-01
MO Center= -8.8D-01, 9.0D-01, -8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.133989 2 C px 39 -7.674314 2 C s
14 6.694223 1 O s 315 -5.735154 10 C s
73 -5.237593 3 C px 184 5.177693 7 C s
131 -5.024453 5 C px 189 4.805765 7 C px
374 -4.821749 12 C px 422 4.199566 16 H s
Vector 134 Occ=0.000000D+00 E= 4.721859D-01
MO Center= -3.8D-01, 4.4D-01, -8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.913173 6 C px 369 3.542551 12 C s
374 -3.199720 12 C px 191 -2.659207 7 C pz
162 2.644045 6 C pz 189 -2.313774 7 C px
210 -2.277036 8 Br s 223 2.271573 8 Br px
161 -1.922905 6 C py 14 -1.896184 1 O s
Vector 135 Occ=0.000000D+00 E= 4.746183D-01
MO Center= -3.8D-01, -3.3D-01, 5.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 9.519777 12 C s 160 8.948527 6 C px
374 -6.242880 12 C px 189 -5.864451 7 C px
14 -4.982694 1 O s 210 -4.919401 8 Br s
282 -4.695961 9 C s 223 4.665819 8 Br px
161 -4.544375 6 C py 286 4.415950 9 C s
Vector 136 Occ=0.000000D+00 E= 4.774114D-01
MO Center= -1.2D+00, 4.5D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.032807 10 C s 374 7.101274 12 C px
344 6.891468 11 C s 73 6.116376 3 C px
101 -6.043468 4 C s 155 -6.069165 6 C s
97 -5.613478 4 C s 161 5.272648 6 C py
68 5.179852 3 C s 74 -5.010622 3 C py
Vector 137 Occ=0.000000D+00 E= 4.859270D-01
MO Center= -9.3D-01, 7.1D-01, -6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.882948 10 C s 130 -10.182127 5 C s
72 9.272784 3 C s 160 8.780594 6 C px
101 -8.707919 4 C s 210 -7.834604 8 Br s
287 7.731731 9 C px 44 7.540890 2 C px
190 6.413533 7 C py 373 -6.176424 12 C s
Vector 138 Occ=0.000000D+00 E= 4.913315D-01
MO Center= -3.8D-02, -3.2D-01, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.213923 7 C px 210 -16.404804 8 Br s
188 6.516630 7 C s 282 6.156658 9 C s
422 -6.145038 16 H s 160 -5.958711 6 C px
373 5.743742 12 C s 130 5.523022 5 C s
288 5.313683 9 C py 374 5.225364 12 C px
Vector 139 Occ=0.000000D+00 E= 4.970361D-01
MO Center= -1.0D+00, 1.0D-01, -3.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.973410 11 C s 39 -6.488347 2 C s
126 6.286673 5 C s 184 -5.824112 7 C s
189 -5.443342 7 C px 311 -4.656614 10 C s
344 -4.241434 11 C s 210 3.818704 8 Br s
315 -3.798015 10 C s 103 3.777376 4 C py
Vector 140 Occ=0.000000D+00 E= 4.992036D-01
MO Center= -9.8D-01, 7.9D-02, -9.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 2.494168 11 C s 315 -2.044659 10 C s
72 -1.703005 3 C s 311 -1.534924 10 C s
287 -1.488185 9 C px 39 -1.431865 2 C s
130 1.407517 5 C s 101 1.331346 4 C s
46 -1.201084 2 C pz 126 1.199234 5 C s
Vector 141 Occ=0.000000D+00 E= 5.054643D-01
MO Center= -6.5D-01, 1.3D+00, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.980021 5 C s 315 -8.650264 10 C s
97 -5.823941 4 C s 101 5.390349 4 C s
184 -5.274739 7 C s 161 -5.125247 6 C py
14 -5.046561 1 O s 422 4.994274 16 H s
103 4.456613 4 C py 288 -4.292500 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252021D-01
MO Center= -1.2D+00, 2.2D+00, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.994863 3 C pz 315 -0.871919 10 C s
75 -0.827785 3 C pz 101 0.823470 4 C s
191 0.784417 7 C pz 374 -0.709696 12 C px
100 0.652733 4 C pz 311 -0.653146 10 C s
376 -0.650246 12 C pz 131 -0.618568 5 C px
Vector 143 Occ=0.000000D+00 E= 5.319535D-01
MO Center= -6.4D-01, -1.7D+00, -6.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.637078 12 C pz 315 1.439003 10 C s
162 -1.374781 6 C pz 46 -1.205142 2 C pz
314 -0.931227 10 C pz 184 -0.902872 7 C s
285 -0.882875 9 C pz 101 -0.853778 4 C s
282 0.837913 9 C s 318 0.817433 10 C pz
Vector 144 Occ=0.000000D+00 E= 5.367409D-01
MO Center= -1.3D+00, 2.5D-01, -8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -7.858019 10 C s 282 7.427200 9 C s
126 6.833681 5 C s 97 -6.540328 4 C s
371 5.557541 12 C py 157 -5.461799 6 C py
422 5.291273 16 H s 131 -5.219917 5 C px
68 4.940022 3 C s 184 -4.532518 7 C s
Vector 145 Occ=0.000000D+00 E= 5.440244D-01
MO Center= -9.5D-01, 2.7D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 15.414504 10 C s 101 -10.925419 4 C s
130 -9.629893 5 C s 72 6.946162 3 C s
73 6.093480 3 C px 373 -5.649844 12 C s
344 5.417442 11 C s 340 4.969596 11 C s
287 4.926406 9 C px 311 -4.876483 10 C s
Vector 146 Occ=0.000000D+00 E= 5.453242D-01
MO Center= -1.2D+00, 3.1D-01, -4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.683153 10 C s 101 -11.395115 4 C s
130 -10.888149 5 C s 72 7.404277 3 C s
340 7.090087 11 C s 311 -7.029662 10 C s
73 6.822567 3 C px 373 -6.740356 12 C s
188 -5.478412 7 C s 287 5.420351 9 C px
Vector 147 Occ=0.000000D+00 E= 5.560498D-01
MO Center= -9.2D-01, 3.4D-01, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.946543 2 C s 156 6.309204 6 C px
370 6.329005 12 C px 315 5.253724 10 C s
186 -5.056878 7 C py 210 4.994949 8 Br s
41 -4.873286 2 C py 282 -4.708562 9 C s
128 4.142117 5 C py 342 4.068671 11 C py
Vector 148 Occ=0.000000D+00 E= 5.633874D-01
MO Center= -8.8D-01, 1.0D+00, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.072309 4 C s 189 -9.025394 7 C px
68 8.608670 3 C s 340 8.597561 11 C s
160 8.549648 6 C px 374 -8.019908 12 C px
126 6.706339 5 C s 131 -5.324941 5 C px
344 -5.254751 11 C s 157 -4.391471 6 C py
Vector 149 Occ=0.000000D+00 E= 5.662356D-01
MO Center= -7.5D-01, 1.4D+00, 7.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.128107 12 C pz 162 3.941143 6 C pz
68 3.302101 3 C s 374 -3.152298 12 C px
160 3.061812 6 C px 189 -3.024304 7 C px
97 -2.825821 4 C s 191 -2.834094 7 C pz
344 -2.569605 11 C s 46 2.328125 2 C pz
Vector 150 Occ=0.000000D+00 E= 5.867695D-01
MO Center= -7.1D-01, -3.4D-01, -7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.020614 10 C s 39 -5.996077 2 C s
101 -4.535210 4 C s 344 4.105481 11 C s
189 3.638194 7 C px 130 -3.561254 5 C s
374 3.503197 12 C px 14 3.092688 1 O s
184 -2.999672 7 C s 161 2.672022 6 C py
Vector 151 Occ=0.000000D+00 E= 5.905536D-01
MO Center= -5.3D-01, -3.2D-02, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.158018 10 C s 189 10.447258 7 C px
344 8.524085 11 C s 374 8.342532 12 C px
101 -7.903923 4 C s 160 -6.859748 6 C px
39 -6.595109 2 C s 210 -6.087497 8 Br s
161 5.629518 6 C py 14 5.339150 1 O s
Vector 152 Occ=0.000000D+00 E= 5.946867D-01
MO Center= -7.6D-01, 5.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -2.480145 10 C s 101 2.399610 4 C s
374 -2.343388 12 C px 160 1.952842 6 C px
344 -1.864534 11 C s 376 -1.858704 12 C pz
189 -1.482613 7 C px 162 1.346246 6 C pz
46 1.313613 2 C pz 282 -1.281692 9 C s
Vector 153 Occ=0.000000D+00 E= 5.983868D-01
MO Center= -7.6D-01, 4.9D-01, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.590138 4 C s 210 -6.046114 8 Br s
157 -5.476850 6 C py 68 -5.308814 3 C s
130 5.047073 5 C s 371 5.062519 12 C py
189 4.967928 7 C px 44 4.937071 2 C px
73 -4.792636 3 C px 103 4.773554 4 C py
Vector 154 Occ=0.000000D+00 E= 6.107258D-01
MO Center= 2.3D-01, -4.4D-01, 4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.031615 7 C s 189 8.061535 7 C px
210 -7.986976 8 Br s 39 7.898167 2 C s
223 7.002705 8 Br px 315 -6.769251 10 C s
311 -5.592611 10 C s 287 -5.537266 9 C px
317 5.334979 10 C py 72 -4.561109 3 C s
Vector 155 Occ=0.000000D+00 E= 6.155121D-01
MO Center= -5.5D-01, -6.6D-02, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.045271 6 C pz 376 -2.714568 12 C pz
191 -1.974139 7 C pz 133 -1.914861 5 C pz
314 -1.303717 10 C pz 249 -1.077535 8 Br dxz
42 1.070058 2 C pz 71 -1.000288 3 C pz
343 0.926915 11 C pz 267 0.918334 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.256506D-01
MO Center= 6.7D-01, -3.9D-01, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.462768 8 Br dxz 191 2.045807 7 C pz
126 1.587634 5 C s 97 -1.474250 4 C s
243 -1.387546 8 Br dxz 187 1.095066 7 C pz
162 -1.080272 6 C pz 39 0.989598 2 C s
46 0.926491 2 C pz 282 -0.873817 9 C s
Vector 157 Occ=0.000000D+00 E= 6.309758D-01
MO Center= 1.4D+00, -1.5D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.520797 5 C s 39 3.044617 2 C s
97 -2.655432 4 C s 162 2.478285 6 C pz
133 -2.462005 5 C pz 340 -2.395285 11 C s
311 2.182192 10 C s 104 1.974678 4 C pz
245 -1.781913 8 Br dyz 251 1.675931 8 Br dyz
Vector 158 Occ=0.000000D+00 E= 6.334021D-01
MO Center= -3.6D-01, 4.2D-01, -7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.904223 5 C s 340 -9.921109 11 C s
39 9.201175 2 C s 68 -9.022345 3 C s
311 8.628669 10 C s 184 -5.045129 7 C s
97 -4.709258 4 C s 375 -3.999505 12 C py
315 3.766195 10 C s 287 3.718310 9 C px
Vector 159 Occ=0.000000D+00 E= 6.412096D-01
MO Center= -5.4D-01, 1.0D+00, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.560770 7 C s 189 11.011312 7 C px
68 10.624579 3 C s 287 -7.547276 9 C px
282 -7.463392 9 C s 190 -6.610831 7 C py
73 -6.558371 3 C px 130 6.524357 5 C s
315 -6.453576 10 C s 72 -6.171366 3 C s
Vector 160 Occ=0.000000D+00 E= 6.417364D-01
MO Center= -9.7D-01, 5.9D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.728725 7 C s 189 -4.734386 7 C px
162 4.362642 6 C pz 68 -3.614680 3 C s
376 -3.411189 12 C pz 287 3.014617 9 C px
190 2.686374 7 C py 191 -2.553750 7 C pz
210 2.550197 8 Br s 161 -2.533247 6 C py
Vector 161 Occ=0.000000D+00 E= 6.470793D-01
MO Center= -8.1D-01, 2.3D-01, -6.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 3.443683 9 C s 131 -2.791624 5 C px
315 2.278551 10 C s 102 1.986672 4 C px
347 1.964789 11 C pz 39 1.859495 2 C s
345 1.781067 11 C px 318 -1.746061 10 C pz
74 1.718356 3 C py 97 1.690449 4 C s
Vector 162 Occ=0.000000D+00 E= 6.498057D-01
MO Center= -1.2D+00, -1.8D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.411237 2 C s 282 8.836734 9 C s
287 4.915659 9 C px 345 4.799759 11 C px
315 4.623640 10 C s 317 -4.569944 10 C py
155 -4.416061 6 C s 131 -4.365354 5 C px
184 4.326551 7 C s 14 -3.935230 1 O s
Vector 163 Occ=0.000000D+00 E= 6.554697D-01
MO Center= -6.8D-01, 9.0D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.970275 5 C s 97 10.396067 4 C s
160 10.286328 6 C px 131 -9.933807 5 C px
130 -9.675805 5 C s 374 -9.638316 12 C px
315 9.094140 10 C s 39 -8.999372 2 C s
102 7.828793 4 C px 375 7.767314 12 C py
Vector 164 Occ=0.000000D+00 E= 6.590351D-01
MO Center= -6.6D-01, -1.4D+00, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.736489 10 C py 288 9.352083 9 C py
101 7.571208 4 C s 130 6.207857 5 C s
369 6.219927 12 C s 190 -6.137105 7 C py
287 -5.900500 9 C px 340 -5.825272 11 C s
315 -5.776850 10 C s 431 5.685491 17 H s
Vector 165 Occ=0.000000D+00 E= 6.657075D-01
MO Center= -4.4D-01, 1.3D+00, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 14.346247 10 C s 103 11.183092 4 C py
74 -10.272552 3 C py 344 9.454088 11 C s
282 9.165775 9 C s 45 8.418952 2 C py
161 6.984332 6 C py 39 6.474682 2 C s
130 -6.352333 5 C s 101 -6.307289 4 C s
Vector 166 Occ=0.000000D+00 E= 6.687025D-01
MO Center= -3.4D-01, 4.7D-01, -4.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.536026 12 C pz 315 -3.672509 10 C s
162 -3.430683 6 C pz 184 -2.947908 7 C s
101 2.869656 4 C s 131 -2.817885 5 C px
46 -2.592052 2 C pz 340 -2.584090 11 C s
344 -2.388394 11 C s 68 2.341696 3 C s
Vector 167 Occ=0.000000D+00 E= 6.730459D-01
MO Center= -6.3D-01, -2.1D-01, 8.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.375708 10 C s 101 -4.237983 4 C s
184 3.523578 7 C s 130 -3.012474 5 C s
344 2.854645 11 C s 126 2.713055 5 C s
340 2.661364 11 C s 72 2.621006 3 C s
73 2.497860 3 C px 287 2.501643 9 C px
Vector 168 Occ=0.000000D+00 E= 6.765024D-01
MO Center= -3.3D-01, 1.2D+00, -4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 15.787021 10 C s 97 15.386007 4 C s
340 11.656105 11 C s 101 -10.436757 4 C s
375 9.413912 12 C py 68 -9.001271 3 C s
72 8.148971 3 C s 130 -8.103901 5 C s
288 6.716689 9 C py 102 6.492769 4 C px
Vector 169 Occ=0.000000D+00 E= 6.876784D-01
MO Center= -8.9D-01, -1.8D-01, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -17.242487 10 C s 101 16.574868 4 C s
311 14.010766 10 C s 130 12.810704 5 C s
73 -10.945604 3 C px 72 -9.844261 3 C s
190 -8.960306 7 C py 344 -7.879850 11 C s
282 -7.834640 9 C s 39 7.268163 2 C s
Vector 170 Occ=0.000000D+00 E= 6.947162D-01
MO Center= -1.9D-01, 1.5D-01, -3.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.309509 12 C pz 162 2.165766 6 C pz
184 -2.162190 7 C s 315 -1.644673 10 C s
287 -1.462718 9 C px 375 1.427697 12 C py
131 -1.388309 5 C px 74 1.279782 3 C py
73 -1.226780 3 C px 45 -1.183676 2 C py
Vector 171 Occ=0.000000D+00 E= 6.963876D-01
MO Center= -2.4D-04, -2.7D-01, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.799415 5 C s 282 8.095911 9 C s
184 -7.365632 7 C s 317 7.341190 10 C py
375 6.682589 12 C py 287 -5.544860 9 C px
161 -5.378207 6 C py 345 -5.014157 11 C px
132 4.851127 5 C py 346 -4.839108 11 C py
Vector 172 Occ=0.000000D+00 E= 7.063553D-01
MO Center= -3.3D-01, -1.7D-01, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.065877 10 C s 315 -10.661953 10 C s
68 8.087792 3 C s 369 -6.991771 12 C s
130 6.709797 5 C s 161 -6.352370 6 C py
373 6.343200 12 C s 188 6.283429 7 C s
340 -5.943153 11 C s 101 5.593898 4 C s
Vector 173 Occ=0.000000D+00 E= 7.153359D-01
MO Center= 5.3D-01, -2.3D-01, 1.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.224859 6 C s 282 -8.931266 9 C s
288 6.495951 9 C py 190 -5.845373 7 C py
315 -5.181251 10 C s 432 5.067562 17 H s
130 4.882611 5 C s 287 -4.477488 9 C px
189 4.142945 7 C px 186 -4.022675 7 C py
Vector 174 Occ=0.000000D+00 E= 7.233099D-01
MO Center= -4.2D-01, 3.6D-01, -3.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 1.426517 9 C py 68 1.320074 3 C s
190 -1.249255 7 C py 282 -1.055395 9 C s
155 0.998438 6 C s 130 0.958370 5 C s
162 -0.945890 6 C pz 432 0.923106 17 H s
372 -0.904098 12 C pz 376 0.907221 12 C pz
Vector 175 Occ=0.000000D+00 E= 7.296760D-01
MO Center= 5.2D-01, -3.9D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.980115 7 C px 184 -8.323155 7 C s
210 -7.926297 8 Br s 315 -7.265241 10 C s
282 5.987904 9 C s 188 5.618980 7 C s
161 -5.142803 6 C py 373 4.980257 12 C s
345 4.922065 11 C px 311 4.854135 10 C s
Vector 176 Occ=0.000000D+00 E= 7.377818D-01
MO Center= -1.0D+00, 3.8D-01, -6.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.782865 7 C px 184 -1.403616 7 C s
210 -1.167252 8 Br s 187 1.025248 7 C pz
285 -0.802996 9 C pz 42 -0.719962 2 C pz
191 0.697653 7 C pz 188 0.667483 7 C s
158 -0.659792 6 C pz 71 0.645620 3 C pz
Vector 177 Occ=0.000000D+00 E= 7.456735D-01
MO Center= -6.6D-01, 4.3D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.271956 7 C px 68 5.673352 3 C s
315 4.738499 10 C s 128 -4.299625 5 C py
184 -4.209742 7 C s 98 4.002081 4 C px
317 3.967423 10 C py 101 -3.870473 4 C s
157 -3.784083 6 C py 344 3.723254 11 C s
Vector 178 Occ=0.000000D+00 E= 7.498560D-01
MO Center= -9.8D-01, 3.0D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.943403 10 C s 189 5.183472 7 C px
68 4.914527 3 C s 340 -4.841627 11 C s
101 -4.559748 4 C s 344 4.205547 11 C s
317 3.762287 10 C py 130 -3.516218 5 C s
316 3.509955 10 C px 128 -3.475795 5 C py
Vector 179 Occ=0.000000D+00 E= 7.638781D-01
MO Center= 2.4D-01, -3.4D-01, 3.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.388481 7 C px 160 -7.916916 6 C px
210 -7.707589 8 Br s 374 7.727880 12 C px
311 -7.507752 10 C s 342 -6.541372 11 C py
371 -6.528646 12 C py 282 5.648259 9 C s
184 -5.289288 7 C s 44 -5.225276 2 C px
Vector 180 Occ=0.000000D+00 E= 7.740982D-01
MO Center= -9.3D-01, -7.7D-02, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.577444 2 C s 340 -9.619333 11 C s
155 9.409955 6 C s 369 -8.898316 12 C s
126 -8.460172 5 C s 101 5.312271 4 C s
130 5.119100 5 C s 312 -4.792154 10 C px
73 -4.605140 3 C px 342 4.624928 11 C py
Vector 181 Occ=0.000000D+00 E= 7.763502D-01
MO Center= 4.5D-01, -2.6D-01, 9.6D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.004511 6 C pz 191 -2.428844 7 C pz
39 2.138526 2 C s 376 -2.088658 12 C pz
68 -1.623348 3 C s 158 -1.566097 6 C pz
315 -1.474046 10 C s 369 -1.454863 12 C s
187 1.205080 7 C pz 289 1.188540 9 C pz
Vector 182 Occ=0.000000D+00 E= 7.840467D-01
MO Center= -3.9D-01, 2.0D-01, -3.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.323839 2 C s 68 -10.031803 3 C s
97 8.462375 4 C s 126 -8.114526 5 C s
184 8.126194 7 C s 282 -8.133935 9 C s
157 5.261924 6 C py 312 4.756274 10 C px
371 -4.607960 12 C py 283 4.496431 9 C px
Vector 183 Occ=0.000000D+00 E= 7.930788D-01
MO Center= -8.6D-01, -2.6D-02, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.767983 11 C s 155 12.505348 6 C s
369 -12.493910 12 C s 184 -11.871362 7 C s
311 -11.617589 10 C s 282 9.804388 9 C s
315 -8.110118 10 C s 39 7.413829 2 C s
371 5.533533 12 C py 126 -5.340857 5 C s
Vector 184 Occ=0.000000D+00 E= 8.014478D-01
MO Center= -5.1D-01, -1.8D-01, -3.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.445424 5 C s 97 -7.136831 4 C s
157 -5.756062 6 C py 184 -5.626086 7 C s
315 -4.786302 10 C s 101 4.447564 4 C s
156 -4.106201 6 C px 344 -4.018983 11 C s
189 -3.823112 7 C px 374 -3.836247 12 C px
Vector 185 Occ=0.000000D+00 E= 8.145618D-01
MO Center= -5.9D-02, 6.7D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -3.663041 10 C s 126 3.513987 5 C s
184 -3.113143 7 C s 130 2.754455 5 C s
101 2.519141 4 C s 97 -2.302027 4 C s
72 -2.029491 3 C s 160 -1.956278 6 C px
373 1.737415 12 C s 190 -1.716439 7 C py
Vector 186 Occ=0.000000D+00 E= 8.158221D-01
MO Center= 1.5D-01, 6.1D-01, -9.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.985696 7 C s 126 -3.951910 5 C s
315 3.662931 10 C s 155 -3.248457 6 C s
160 3.070592 6 C px 130 -2.748532 5 C s
44 2.637691 2 C px 374 -2.643485 12 C px
97 2.458424 4 C s 101 -2.264094 4 C s
Vector 187 Occ=0.000000D+00 E= 8.346359D-01
MO Center= 3.4D-01, 3.5D-01, 4.9D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.252854 8 Br fyyz 100 0.903266 4 C pz
265 -0.892653 8 Br fxxz 71 -0.817562 3 C pz
184 0.781615 7 C s 376 -0.768561 12 C pz
315 0.719146 10 C s 267 -0.666545 8 Br fxyz
160 0.649724 6 C px 46 0.646166 2 C pz
Vector 188 Occ=0.000000D+00 E= 8.518388D-01
MO Center= -8.2D-01, -4.8D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.124685 7 C s 155 -8.007240 6 C s
315 6.305247 10 C s 126 5.914441 5 C s
342 5.689344 11 C py 311 5.617039 10 C s
284 -5.532258 9 C py 68 -5.246011 3 C s
101 -4.853152 4 C s 287 4.864882 9 C px
Vector 189 Occ=0.000000D+00 E= 8.645729D-01
MO Center= -7.5D-01, 1.3D+00, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.407905 12 C s 184 9.430462 7 C s
155 -7.749807 6 C s 126 -7.240268 5 C s
99 -6.676968 4 C py 41 6.570293 2 C py
128 -5.380875 5 C py 97 4.972297 4 C s
69 4.800099 3 C px 70 4.771095 3 C py
Vector 190 Occ=0.000000D+00 E= 8.857819D-01
MO Center= 7.2D-01, -8.4D-01, 9.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.992292 8 Br fxyz 314 1.117048 10 C pz
285 -1.075462 9 C pz 156 -1.039426 6 C px
162 -0.944312 6 C pz 158 0.863691 6 C pz
68 -0.781090 3 C s 315 -0.772467 10 C s
184 -0.692466 7 C s 186 0.671039 7 C py
Vector 191 Occ=0.000000D+00 E= 8.870358D-01
MO Center= 1.3D-01, 3.7D-01, -9.0D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.140655 8 Br pz 265 -2.359075 8 Br fxxz
270 -1.793887 8 Br fyyz 216 1.631660 8 Br pz
225 1.113792 8 Br pz 272 -1.117540 8 Br fzzz
100 -1.024599 4 C pz 126 1.026619 5 C s
68 0.964177 3 C s 370 0.962709 12 C px
Vector 192 Occ=0.000000D+00 E= 8.975464D-01
MO Center= -1.2D+00, 6.1D-01, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.373195 2 C py 68 -9.254832 3 C s
370 -8.051983 12 C px 101 7.006701 4 C s
184 -6.759207 7 C s 40 6.232840 2 C px
315 -6.109411 10 C s 369 6.006975 12 C s
14 5.694042 1 O s 189 -5.434187 7 C px
Vector 193 Occ=0.000000D+00 E= 9.242665D-01
MO Center= 6.0D-01, -2.6D-01, 2.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.878718 11 C s 311 9.420505 10 C s
155 8.013817 6 C s 210 6.794557 8 Br s
185 5.901636 7 C px 371 -5.583304 12 C py
39 5.205073 2 C s 247 -5.101833 8 Br dxx
68 -4.787361 3 C s 223 4.790899 8 Br px
Vector 194 Occ=0.000000D+00 E= 9.328310D-01
MO Center= -6.8D-01, 9.6D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.259593 3 C s 155 8.541440 6 C s
39 -7.460938 2 C s 97 -7.024678 4 C s
70 -5.715506 3 C py 369 4.966263 12 C s
40 -4.725368 2 C px 128 4.345476 5 C py
342 -3.799179 11 C py 283 3.727354 9 C px
Vector 195 Occ=0.000000D+00 E= 9.441088D-01
MO Center= -1.8D-01, -9.8D-01, -2.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.728597 9 C s 184 -9.420162 7 C s
315 -8.812261 10 C s 340 7.597518 11 C s
311 -5.102962 10 C s 284 4.997442 9 C py
371 4.994866 12 C py 130 4.816710 5 C s
189 4.818528 7 C px 72 -4.766636 3 C s
Vector 196 Occ=0.000000D+00 E= 9.589653D-01
MO Center= -8.0D-01, -7.2D-03, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.538294 8 Br pz 128 1.524718 5 C py
157 1.518718 6 C py 42 1.125019 2 C pz
155 1.128871 6 C s 272 -1.055278 8 Br fzzz
270 -1.025507 8 Br fyyz 372 -1.005999 12 C pz
374 -0.999076 12 C px 126 -0.931973 5 C s
Vector 197 Occ=0.000000D+00 E= 9.674174D-01
MO Center= 4.8D-01, 6.0D-01, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.188958 5 C py 155 7.175850 6 C s
156 5.984390 6 C px 14 -5.448988 1 O s
370 5.383662 12 C px 98 -5.281753 4 C px
157 4.847331 6 C py 218 -4.346007 8 Br py
39 3.666785 2 C s 185 -3.616215 7 C px
Vector 198 Occ=0.000000D+00 E= 9.813063D-01
MO Center= -6.4D-01, 9.3D-02, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.249573 7 C s 282 -7.524153 9 C s
40 6.582256 2 C px 14 6.091613 1 O s
157 5.876595 6 C py 371 -5.523810 12 C py
210 -5.373548 8 Br s 340 -5.212627 11 C s
44 4.706689 2 C px 185 -4.690324 7 C px
Vector 199 Occ=0.000000D+00 E= 9.847547D-01
MO Center= 1.3D+00, -7.4D-01, 8.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.849900 8 Br pz 272 -4.806752 8 Br fzzz
216 4.669901 8 Br pz 270 -4.535148 8 Br fyyz
225 4.441793 8 Br pz 265 -4.376616 8 Br fxxz
191 -2.987686 7 C pz 162 2.615772 6 C pz
260 -2.570398 8 Br fyyz 262 -2.552624 8 Br fzzz
Vector 200 Occ=0.000000D+00 E= 9.852933D-01
MO Center= 2.9D-01, 1.3D-01, 5.6D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.251373 8 Br pz 272 -2.592153 8 Br fzzz
225 2.526741 8 Br pz 270 -2.453207 8 Br fyyz
216 2.244573 8 Br pz 255 -1.337875 8 Br fxxz
372 1.289234 12 C pz 187 -1.275910 7 C pz
340 1.231862 11 C s 262 -1.218799 8 Br fzzz
Vector 201 Occ=0.000000D+00 E= 1.004443D+00
MO Center= -9.4D-01, 2.1D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.287944 11 C s 371 10.908878 12 C py
369 -9.020648 12 C s 315 -8.615152 10 C s
68 7.863031 3 C s 342 7.448198 11 C py
370 7.356218 12 C px 186 -7.227680 7 C py
39 -6.431593 2 C s 130 5.563322 5 C s
Vector 202 Occ=0.000000D+00 E= 1.011052D+00
MO Center= -3.1D-01, -3.6D-01, -3.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.302228 6 C s 97 -10.493795 4 C s
184 -9.592605 7 C s 39 -8.067975 2 C s
189 7.195998 7 C px 186 -6.897531 7 C py
283 -6.602466 9 C px 156 5.889636 6 C px
128 5.469309 5 C py 369 4.938675 12 C s
Vector 203 Occ=0.000000D+00 E= 1.027004D+00
MO Center= -7.6D-01, 2.8D-02, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.080784 2 C s 68 -14.974521 3 C s
311 14.467357 10 C s 282 -13.341239 9 C s
97 12.643058 4 C s 184 11.662713 7 C s
369 -11.184188 12 C s 340 -10.869643 11 C s
126 -10.693471 5 C s 185 -8.366876 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032855D+00
MO Center= -9.8D-01, -4.0D-01, -4.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.795657 6 C s 184 -1.664201 7 C s
162 1.625766 6 C pz 314 -1.612709 10 C pz
343 1.575859 11 C pz 376 -1.240512 12 C pz
71 -1.046173 3 C pz 329 -0.955285 10 C dyz
42 0.949568 2 C pz 97 -0.946557 4 C s
Vector 205 Occ=0.000000D+00 E= 1.046478D+00
MO Center= -3.9D-01, 1.8D+00, -6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.992467 4 C pz 129 -1.634114 5 C pz
71 -1.447204 3 C pz 68 1.273224 3 C s
311 -1.083693 10 C s 97 -1.059849 4 C s
369 -0.941699 12 C s 126 0.881876 5 C s
104 -0.868340 4 C pz 144 -0.863023 5 C dyz
Vector 206 Occ=0.000000D+00 E= 1.063000D+00
MO Center= -3.3D+00, 1.1D+00, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.409344 7 C s 282 -8.595830 9 C s
369 8.606687 12 C s 340 -8.150876 11 C s
14 -7.465265 1 O s 44 -6.627572 2 C px
311 6.271680 10 C s 155 -4.819303 6 C s
39 4.416787 2 C s 315 4.394820 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078561D+00
MO Center= -4.9D-01, -2.8D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.070789 8 Br s 189 -6.328378 7 C px
369 -5.549111 12 C s 311 -4.017279 10 C s
156 -3.726322 6 C px 282 3.238710 9 C s
370 -3.115326 12 C px 188 -2.779643 7 C s
155 2.646033 6 C s 223 -2.575933 8 Br px
Vector 208 Occ=0.000000D+00 E= 1.082433D+00
MO Center= 1.2D+00, -1.5D-01, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 18.787981 8 Br s 189 -13.973739 7 C px
369 -13.258250 12 C s 311 -9.069107 10 C s
156 -7.147157 6 C px 282 6.857377 9 C s
188 -6.811706 7 C s 223 -6.369177 8 Br px
155 6.303562 6 C s 370 -6.331517 12 C px
Vector 209 Occ=0.000000D+00 E= 1.090016D+00
MO Center= -6.3D-01, 5.5D-01, -3.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 3.969451 8 Br s 189 -2.337768 7 C px
223 -1.726368 8 Br px 184 -1.251825 7 C s
126 1.163103 5 C s 340 -1.138323 11 C s
188 -1.107202 7 C s 217 -1.076080 8 Br px
370 -1.046732 12 C px 209 1.001711 8 Br s
Vector 210 Occ=0.000000D+00 E= 1.095287D+00
MO Center= 3.5D-01, 3.3D-02, 2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.065719 3 C s 155 -12.639577 6 C s
210 -12.255232 8 Br s 97 -11.472137 4 C s
370 8.523548 12 C px 39 -8.204305 2 C s
126 7.552505 5 C s 223 7.410771 8 Br px
184 6.967498 7 C s 41 -6.711103 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112914D+00
MO Center= -9.1D-01, -9.6D-02, -5.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.836463 2 C s 311 -1.822109 10 C s
340 1.826428 11 C s 369 -1.773278 12 C s
282 1.544502 9 C s 46 1.392157 2 C pz
189 -1.126950 7 C px 267 -1.107715 8 Br fxyz
298 1.074882 9 C dxz 55 1.056399 2 C dxz
Vector 212 Occ=0.000000D+00 E= 1.122359D+00
MO Center= -5.2D-01, 6.5D-01, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 12.126245 12 C s 39 -10.584287 2 C s
156 8.496878 6 C px 97 -7.920636 4 C s
340 -7.112004 11 C s 184 -6.852268 7 C s
68 5.663626 3 C s 186 -4.725884 7 C py
223 -4.414223 8 Br px 128 3.930089 5 C py
Vector 213 Occ=0.000000D+00 E= 1.127171D+00
MO Center= -1.0D+00, 5.6D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.376146 2 C s 184 -11.408951 7 C s
370 10.387945 12 C px 156 9.129292 6 C px
186 -8.649679 7 C py 371 -8.435703 12 C py
369 -8.221770 12 C s 155 7.646366 6 C s
41 -7.432662 2 C py 68 -7.293417 3 C s
Vector 214 Occ=0.000000D+00 E= 1.133187D+00
MO Center= -5.3D-01, 9.0D-01, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 27.943733 5 C s 68 22.439363 3 C s
97 -21.498828 4 C s 155 -19.967123 6 C s
127 -12.229565 5 C px 99 10.139947 4 C py
157 -8.193566 6 C py 41 -7.497914 2 C py
70 -7.427154 3 C py 39 -7.069931 2 C s
Vector 215 Occ=0.000000D+00 E= 1.139408D+00
MO Center= -2.1D+00, 8.5D-01, -2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.063772 6 C s 126 10.971083 5 C s
340 10.183004 11 C s 97 -9.876150 4 C s
282 8.790439 9 C s 311 -7.281921 10 C s
68 7.147960 3 C s 370 6.674273 12 C px
127 -6.250595 5 C px 184 -6.208262 7 C s
Vector 216 Occ=0.000000D+00 E= 1.143816D+00
MO Center= -1.0D+00, 3.7D-02, 5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 16.204379 11 C s 155 -12.972640 6 C s
282 10.195626 9 C s 370 8.428539 12 C px
311 -7.806278 10 C s 371 7.585627 12 C py
97 -7.074040 4 C s 39 -6.146286 2 C s
156 6.140589 6 C px 210 5.492707 8 Br s
Vector 217 Occ=0.000000D+00 E= 1.156374D+00
MO Center= -9.3D-01, -5.4D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.853116 2 C s 282 -10.559614 9 C s
97 7.421653 4 C s 126 -7.231573 5 C s
210 7.002575 8 Br s 315 6.202192 10 C s
41 -6.039952 2 C py 370 5.996652 12 C px
371 -5.722796 12 C py 186 -5.300858 7 C py
Vector 218 Occ=0.000000D+00 E= 1.157428D+00
MO Center= -3.4D-01, -3.4D-01, -5.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 3.205786 12 C s 265 2.858965 8 Br fxxz
282 -2.144016 9 C s 311 1.680665 10 C s
219 -1.609327 8 Br pz 184 1.565452 7 C s
187 -1.459988 7 C pz 155 -1.257209 6 C s
356 -1.124657 11 C dxz 376 1.118406 12 C pz
Vector 219 Occ=0.000000D+00 E= 1.166353D+00
MO Center= -5.2D-01, 6.0D-01, -2.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.972778 4 C s 39 8.545026 2 C s
370 7.333596 12 C px 315 -6.439931 10 C s
184 -6.191684 7 C s 156 6.104210 6 C px
282 5.097320 9 C s 340 -5.116355 11 C s
157 -5.050675 6 C py 371 -5.045655 12 C py
Vector 220 Occ=0.000000D+00 E= 1.172490D+00
MO Center= -8.6D-01, 8.0D-02, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.182764 12 C s 126 13.887901 5 C s
184 13.266298 7 C s 340 -12.990682 11 C s
155 -11.957177 6 C s 282 -9.868706 9 C s
97 -6.537887 4 C s 39 -6.278337 2 C s
342 -5.106670 11 C py 341 -4.708667 11 C px
Vector 221 Occ=0.000000D+00 E= 1.177195D+00
MO Center= -7.0D-01, -5.3D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.603656 10 C s 340 -19.101091 11 C s
282 -16.832212 9 C s 126 15.428173 5 C s
369 13.628882 12 C s 97 -11.370646 4 C s
313 11.244260 10 C py 155 -10.261828 6 C s
184 9.806979 7 C s 39 -9.524719 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203126D+00
MO Center= -4.7D-01, -8.8D-02, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 19.961076 9 C s 311 -18.178445 10 C s
340 15.514746 11 C s 369 -13.664812 12 C s
39 9.975615 2 C s 184 -9.431316 7 C s
155 8.874813 6 C s 186 8.871952 7 C py
341 7.230768 11 C px 284 7.050358 9 C py
Vector 223 Occ=0.000000D+00 E= 1.210886D+00
MO Center= -4.1D-01, 6.0D-01, -3.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.583755 6 C s 369 -15.924961 12 C s
126 13.700024 5 C s 39 -13.155431 2 C s
156 -11.919492 6 C px 370 -11.357352 12 C px
371 9.942906 12 C py 157 -9.258682 6 C py
340 8.793027 11 C s 282 8.151016 9 C s
Vector 224 Occ=0.000000D+00 E= 1.219149D+00
MO Center= -1.0D+00, 6.4D-01, 7.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.925317 6 C s 370 -9.657907 12 C px
39 -7.882913 2 C s 68 -7.569522 3 C s
41 7.527805 2 C py 189 5.459896 7 C px
340 -5.320563 11 C s 156 -5.048596 6 C px
282 3.958610 9 C s 14 3.660632 1 O s
Vector 225 Occ=0.000000D+00 E= 1.221484D+00
MO Center= -1.2D+00, 1.0D+00, -1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.500735 6 C s 39 11.400765 2 C s
41 -9.833726 2 C py 68 9.780548 3 C s
370 9.699550 12 C px 369 -8.304509 12 C s
340 6.841830 11 C s 14 -4.691474 1 O s
44 -4.186858 2 C px 69 -4.023710 3 C px
Vector 226 Occ=0.000000D+00 E= 1.229994D+00
MO Center= -1.4D-02, 2.3D-01, -7.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.806127 12 C s 282 18.267912 9 C s
186 15.595780 7 C py 184 14.839396 7 C s
156 -12.147844 6 C px 157 11.118507 6 C py
189 10.473451 7 C px 39 10.316128 2 C s
97 -7.846937 4 C s 371 -6.892399 12 C py
Vector 227 Occ=0.000000D+00 E= 1.244711D+00
MO Center= -5.3D-01, -1.0D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.655059 5 C s 369 -10.314670 12 C s
156 -10.244390 6 C px 97 -9.852299 4 C s
370 -8.882105 12 C px 184 7.577859 7 C s
155 7.257281 6 C s 68 6.559498 3 C s
40 -4.260179 2 C px 185 4.270966 7 C px
Vector 228 Occ=0.000000D+00 E= 1.250034D+00
MO Center= -6.6D-01, 4.7D-01, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.956891 4 C s 369 -24.373948 12 C s
68 -23.798126 3 C s 39 21.553972 2 C s
157 21.248447 6 C py 371 -20.423784 12 C py
184 19.426726 7 C s 126 -17.736572 5 C s
311 14.940704 10 C s 186 14.578410 7 C py
Vector 229 Occ=0.000000D+00 E= 1.265015D+00
MO Center= -9.9D-01, 1.1D+00, -6.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.705327 12 C s 155 -5.530802 6 C s
97 -4.937684 4 C s 311 4.194546 10 C s
126 4.143449 5 C s 156 3.601157 6 C px
68 3.378745 3 C s 40 -3.242692 2 C px
282 -3.126244 9 C s 370 3.128701 12 C px
Vector 230 Occ=0.000000D+00 E= 1.270445D+00
MO Center= -7.4D-01, 4.1D-01, -3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 28.015957 9 C s 369 -27.608072 12 C s
311 -25.276845 10 C s 155 23.172437 6 C s
156 -17.607396 6 C px 185 17.652408 7 C px
370 -16.443924 12 C px 340 16.170804 11 C s
184 -15.567602 7 C s 157 -14.638006 6 C py
Vector 231 Occ=0.000000D+00 E= 1.276388D+00
MO Center= -1.0D+00, 3.1D-01, -3.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.109273 6 C s 68 -19.812721 3 C s
126 -18.384186 5 C s 39 16.531219 2 C s
369 -16.233908 12 C s 40 13.783176 2 C px
97 12.048659 4 C s 371 -11.954192 12 C py
282 -10.319818 9 C s 70 9.435125 3 C py
Vector 232 Occ=0.000000D+00 E= 1.289765D+00
MO Center= -1.0D+00, -2.8D-01, 1.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 36.738408 7 C s 340 -36.691380 11 C s
157 24.290325 6 C py 371 -20.698661 12 C py
311 19.088977 10 C s 126 -18.883665 5 C s
282 -17.322093 9 C s 185 -15.999446 7 C px
39 14.035530 2 C s 369 13.215010 12 C s
Vector 233 Occ=0.000000D+00 E= 1.304065D+00
MO Center= -8.5D-01, 1.1D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.889896 11 C s 39 -6.222127 2 C s
311 -5.407736 10 C s 371 5.188477 12 C py
184 -4.974445 7 C s 282 4.413458 9 C s
126 4.276573 5 C s 157 -4.273011 6 C py
185 3.062972 7 C px 341 2.934073 11 C px
Vector 234 Occ=0.000000D+00 E= 1.309970D+00
MO Center= -5.7D-01, 5.3D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.380786 7 C s 155 -15.046182 6 C s
157 13.504555 6 C py 185 -12.078069 7 C px
97 11.964864 4 C s 39 -10.876174 2 C s
282 -8.249843 9 C s 126 -7.882764 5 C s
315 6.950766 10 C s 98 -6.615497 4 C px
Vector 235 Occ=0.000000D+00 E= 1.311942D+00
MO Center= -2.7D-01, -2.8D-01, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.462033 12 C s 126 6.920503 5 C s
311 -6.912377 10 C s 342 -6.499118 11 C py
68 -5.834017 3 C s 315 5.110319 10 C s
312 4.714509 10 C px 130 -4.398568 5 C s
39 -4.299791 2 C s 72 4.142036 3 C s
Vector 236 Occ=0.000000D+00 E= 1.321191D+00
MO Center= -6.3D-01, 2.6D-01, -6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.650947 3 C dyz 329 -1.574550 10 C dyz
369 -1.557677 12 C s 376 -1.484824 12 C pz
265 1.449488 8 Br fxxz 171 1.251961 6 C dxz
327 1.151498 10 C dxz 162 1.131277 6 C pz
115 -1.098707 4 C dyz 342 0.999881 11 C py
Vector 237 Occ=0.000000D+00 E= 1.325663D+00
MO Center= -9.4D-01, 7.0D-01, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.851139 2 C s 155 -10.625409 6 C s
68 -9.398570 3 C s 369 -8.978672 12 C s
315 6.392902 10 C s 40 6.271551 2 C px
97 6.022072 4 C s 101 -5.221199 4 C s
344 5.033744 11 C s 374 4.606849 12 C px
Vector 238 Occ=0.000000D+00 E= 1.342001D+00
MO Center= -6.8D-01, 3.3D-02, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.290153 7 C s 311 12.733709 10 C s
126 -10.821551 5 C s 282 -10.762476 9 C s
156 -10.037588 6 C px 157 10.075647 6 C py
315 -10.064201 10 C s 283 8.412131 9 C px
130 8.176507 5 C s 98 7.979861 4 C px
Vector 239 Occ=0.000000D+00 E= 1.355241D+00
MO Center= -1.7D-01, 2.2D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -9.903529 6 C px 128 -9.776138 5 C py
126 9.275045 5 C s 184 -6.946051 7 C s
185 6.426077 7 C px 39 5.543537 2 C s
98 5.383836 4 C px 282 5.180910 9 C s
157 -4.969777 6 C py 155 -3.856931 6 C s
Vector 240 Occ=0.000000D+00 E= 1.361143D+00
MO Center= -7.2D-01, 1.9D-01, -8.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.015590 3 C s 155 -4.984561 6 C s
126 4.097444 5 C s 39 -3.949645 2 C s
97 -3.058809 4 C s 40 -2.841603 2 C px
371 2.614268 12 C py 98 2.066944 4 C px
156 -2.050380 6 C px 10 -2.002122 1 O s
Vector 241 Occ=0.000000D+00 E= 1.372230D+00
MO Center= -5.2D-01, 3.9D-01, -3.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.570649 6 C s 369 -15.899462 12 C s
311 -14.825524 10 C s 97 14.587514 4 C s
126 -10.661448 5 C s 186 -10.464316 7 C py
283 -8.018347 9 C px 340 7.103581 11 C s
315 6.911503 10 C s 185 6.504351 7 C px
Vector 242 Occ=0.000000D+00 E= 1.376793D+00
MO Center= -5.3D-01, 4.4D-01, -1.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.917998 5 C s 155 -21.884600 6 C s
68 21.233260 3 C s 39 -18.997186 2 C s
97 -13.190082 4 C s 371 11.927698 12 C py
40 -11.697566 2 C px 156 -11.528250 6 C px
340 10.695510 11 C s 186 8.171020 7 C py
Vector 243 Occ=0.000000D+00 E= 1.392661D+00
MO Center= -3.6D-01, 8.7D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.439660 6 C s 311 8.474047 10 C s
312 8.089603 10 C px 340 -7.411874 11 C s
342 -7.169657 11 C py 282 -7.042355 9 C s
283 7.065863 9 C px 128 6.944122 5 C py
184 -6.946041 7 C s 69 -5.751895 3 C px
Vector 244 Occ=0.000000D+00 E= 1.398443D+00
MO Center= -9.9D-01, -3.2D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.397545 4 C s 68 -13.752811 3 C s
126 -8.839241 5 C s 371 -5.849230 12 C py
282 5.508340 9 C s 40 5.419868 2 C px
39 5.383078 2 C s 99 -4.874856 4 C py
342 -4.779862 11 C py 127 4.073606 5 C px
Vector 245 Occ=0.000000D+00 E= 1.405164D+00
MO Center= -9.0D-02, -5.5D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.629727 12 C px 342 14.432426 11 C py
312 -12.443947 10 C px 283 -11.167575 9 C px
156 9.503481 6 C px 126 9.002633 5 C s
186 -9.002734 7 C py 189 -7.616220 7 C px
210 7.255114 8 Br s 155 -7.132978 6 C s
Vector 246 Occ=0.000000D+00 E= 1.426261D+00
MO Center= -9.7D-01, 5.5D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.664973 6 C s 184 -16.930048 7 C s
369 -11.054053 12 C s 126 9.458547 5 C s
39 -8.684828 2 C s 185 7.672908 7 C px
157 -7.628029 6 C py 340 -6.973550 11 C s
311 5.969768 10 C s 70 -5.921357 3 C py
Vector 247 Occ=0.000000D+00 E= 1.437708D+00
MO Center= -7.9D-01, 2.7D-02, -6.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.630571 6 C s 184 -3.041198 7 C s
265 2.313512 8 Br fxxz 200 -2.231173 7 C dxz
39 -1.934408 2 C s 356 1.841743 11 C dxz
387 1.663543 12 C dyz 369 -1.394660 12 C s
370 -1.377452 12 C px 86 -1.291774 3 C dyz
Vector 248 Occ=0.000000D+00 E= 1.451873D+00
MO Center= -9.2D-01, 7.0D-01, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.040417 4 C s 282 -7.732527 9 C s
40 -6.969734 2 C px 369 5.807195 12 C s
10 -5.465664 1 O s 370 5.220984 12 C px
157 -5.072526 6 C py 371 4.752419 12 C py
68 4.701030 3 C s 185 4.707260 7 C px
Vector 249 Occ=0.000000D+00 E= 1.459420D+00
MO Center= -1.7D+00, 7.7D-01, -8.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.738968 3 C s 340 -10.429651 11 C s
39 -9.930464 2 C s 155 6.112292 6 C s
184 -5.554403 7 C s 14 4.399485 1 O s
97 -4.396744 4 C s 371 -3.559054 12 C py
64 -3.353955 3 C s 391 -3.311740 13 H s
Vector 250 Occ=0.000000D+00 E= 1.473255D+00
MO Center= -1.9D+00, 2.0D-01, -8.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.994518 12 C s 39 18.110126 2 C s
371 -13.790739 12 C py 184 12.045030 7 C s
41 -9.680571 2 C py 157 8.453328 6 C py
40 7.534027 2 C px 282 -6.830099 9 C s
68 -6.612593 3 C s 370 5.661743 12 C px
Vector 251 Occ=0.000000D+00 E= 1.480149D+00
MO Center= -1.3D+00, 3.8D-02, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.202510 3 C s 39 -12.794141 2 C s
41 -10.206021 2 C py 340 10.072385 11 C s
97 -9.586457 4 C s 370 9.476518 12 C px
128 9.265126 5 C py 156 8.955362 6 C px
70 -8.241616 3 C py 157 6.816111 6 C py
Vector 252 Occ=0.000000D+00 E= 1.483374D+00
MO Center= -7.5D-01, 1.5D+00, -3.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.153909 3 C s 39 -18.854942 2 C s
184 -14.151756 7 C s 282 11.120492 9 C s
40 -10.243298 2 C px 371 9.325711 12 C py
157 -9.250856 6 C py 97 -8.795230 4 C s
10 -7.996304 1 O s 128 -7.510784 5 C py
Vector 253 Occ=0.000000D+00 E= 1.493854D+00
MO Center= -7.5D-01, 8.5D-01, -6.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.157831 3 C s 115 2.474716 4 C dyz
157 -2.125883 6 C py 371 2.020320 12 C py
86 -2.000083 3 C dyz 97 -1.885429 4 C s
142 -1.668755 5 C dxz 300 1.598745 9 C dyz
39 -1.552876 2 C s 40 -1.529521 2 C px
Vector 254 Occ=0.000000D+00 E= 1.496899D+00
MO Center= -8.4D-01, -2.9D-01, -5.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.249516 10 C dyz 356 -1.904907 11 C dxz
300 -1.844722 9 C dyz 113 1.815401 4 C dxz
162 1.539686 6 C pz 84 1.511326 3 C dxz
376 -1.504982 12 C pz 142 -1.447036 5 C dxz
144 -1.186884 5 C dyz 327 1.180470 10 C dxz
Vector 255 Occ=0.000000D+00 E= 1.501491D+00
MO Center= -6.5D-01, -1.6D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.054111 7 C s 282 -12.730624 9 C s
157 -9.351034 6 C py 369 -8.311271 12 C s
186 -6.526946 7 C py 39 6.408157 2 C s
128 -6.010417 5 C py 284 -5.842929 9 C py
371 5.598344 12 C py 41 5.250470 2 C py
Vector 256 Occ=0.000000D+00 E= 1.509565D+00
MO Center= -9.1D-01, 3.2D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.949128 6 C s 282 9.300098 9 C s
370 -7.487378 12 C px 371 -6.319101 12 C py
340 -5.872484 11 C s 68 4.765746 3 C s
157 4.666800 6 C py 342 -4.400672 11 C py
156 -4.034815 6 C px 184 -3.919989 7 C s
Vector 257 Occ=0.000000D+00 E= 1.535855D+00
MO Center= -4.8D-01, 1.8D+00, -3.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.621154 12 C px 156 18.573051 6 C px
184 -13.349012 7 C s 97 -12.572541 4 C s
128 12.149477 5 C py 41 -11.701465 2 C py
340 10.772474 11 C s 68 10.061991 3 C s
315 -8.414966 10 C s 369 -8.295236 12 C s
Vector 258 Occ=0.000000D+00 E= 1.549427D+00
MO Center= -1.2D+00, -9.8D-01, -8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.773986 6 C s 369 -29.093363 12 C s
39 16.174126 2 C s 370 -15.068478 12 C px
101 12.618090 4 C s 156 -11.924619 6 C px
126 -11.798789 5 C s 315 -11.818638 10 C s
68 -10.533052 3 C s 184 -10.189676 7 C s
Vector 259 Occ=0.000000D+00 E= 1.557142D+00
MO Center= -4.5D-01, 1.8D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 23.693091 6 C px 370 22.246148 12 C px
369 14.166310 12 C s 186 -13.369507 7 C py
342 12.186713 11 C py 126 -11.824455 5 C s
311 8.310144 10 C s 371 8.011272 12 C py
97 7.965915 4 C s 155 -7.311869 6 C s
Vector 260 Occ=0.000000D+00 E= 1.568098D+00
MO Center= -9.1D-01, 4.3D-02, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 44.081859 6 C s 369 -41.144457 12 C s
184 -32.298368 7 C s 39 25.119726 2 C s
282 25.235554 9 C s 311 -24.117160 10 C s
340 24.029226 11 C s 126 -22.350335 5 C s
68 -21.692831 3 C s 97 19.075992 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653437D+00
MO Center= -1.0D+00, 8.7D-01, -8.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.881470 10 C s 282 -6.871102 9 C s
369 6.527444 12 C s 340 -5.583904 11 C s
131 4.401969 5 C px 186 -4.418567 7 C py
74 -4.172669 3 C py 341 -3.881687 11 C px
69 3.373697 3 C px 156 3.323643 6 C px
Vector 262 Occ=0.000000D+00 E= 1.658587D+00
MO Center= -5.3D-01, 2.9D-01, 3.4D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.141775 6 C dyz 311 2.564319 10 C s
282 -2.330701 9 C s 200 -2.236894 7 C dxz
387 -2.106867 12 C dyz 369 2.048224 12 C s
155 -1.916899 6 C s 265 1.883388 8 Br fxxz
340 -1.887587 11 C s 142 1.697915 5 C dxz
Vector 263 Occ=0.000000D+00 E= 1.673987D+00
MO Center= -7.6D-01, 9.4D-01, -5.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.373668 11 C s 369 -7.411182 12 C s
97 7.084401 4 C s 126 -6.943857 5 C s
311 -6.291738 10 C s 161 4.531159 6 C py
342 4.319910 11 C py 103 4.220053 4 C py
371 4.092027 12 C py 155 3.973696 6 C s
Vector 264 Occ=0.000000D+00 E= 1.680523D+00
MO Center= -1.1D+00, -1.6D-02, -6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.474230 6 C s 97 6.341138 4 C s
185 -5.364638 7 C px 370 4.928449 12 C px
39 4.887403 2 C s 340 4.524791 11 C s
209 -4.220872 8 Br s 156 4.034211 6 C px
157 3.777828 6 C py 126 -3.722890 5 C s
Vector 265 Occ=0.000000D+00 E= 1.713295D+00
MO Center= -5.9D-01, -2.0D-01, -2.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.641163 12 C s 39 -6.429483 2 C s
126 -5.137961 5 C s 157 3.668635 6 C py
340 -3.610945 11 C s 315 -3.586999 10 C s
287 -3.413491 9 C px 185 -3.328383 7 C px
41 3.261629 2 C py 430 3.211234 17 H s
Vector 266 Occ=0.000000D+00 E= 1.719106D+00
MO Center= -1.1D+00, 1.5D-01, -6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.244279 6 C dxz 385 2.843045 12 C dxz
202 -2.642160 7 C dyz 358 2.050018 11 C dyz
298 -1.584228 9 C dxz 327 -1.534281 10 C dxz
144 1.435173 5 C dyz 300 -1.292504 9 C dyz
329 1.147268 10 C dyz 267 -1.135925 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.742617D+00
MO Center= -1.2D+00, 7.9D-01, -6.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.480330 6 C s 184 -8.214834 7 C s
311 -7.382716 10 C s 340 6.210572 11 C s
126 -6.064429 5 C s 209 5.438369 8 Br s
369 -5.403172 12 C s 97 5.117495 4 C s
282 4.375451 9 C s 68 -4.310390 3 C s
Vector 268 Occ=0.000000D+00 E= 1.758094D+00
MO Center= 2.3D-01, -2.2D-01, -1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.824121 5 C s 157 -9.549364 6 C py
186 -8.312979 7 C py 39 -7.513888 2 C s
97 -7.466313 4 C s 369 7.493715 12 C s
189 7.264349 7 C px 371 6.286518 12 C py
210 -5.985817 8 Br s 209 -5.643092 8 Br s
Vector 269 Occ=0.000000D+00 E= 1.864933D+00
MO Center= -1.7D+00, 5.7D-01, -6.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.328745 12 C py 68 5.943477 3 C s
156 5.869364 6 C px 186 -5.682169 7 C py
40 -5.622639 2 C px 340 5.601454 11 C s
370 4.686467 12 C px 39 -4.354841 2 C s
369 4.268668 12 C s 209 -4.115875 8 Br s
Vector 270 Occ=0.000000D+00 E= 1.905974D+00
MO Center= -2.5D+00, 1.3D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.456508 2 C dyz 385 -1.961360 12 C dxz
209 1.726421 8 Br s 28 -1.710725 1 O dyz
84 1.626006 3 C dxz 171 -1.611037 6 C dxz
144 -1.481127 5 C dyz 113 1.321101 4 C dxz
387 1.156331 12 C dyz 370 1.102993 12 C px
Vector 271 Occ=0.000000D+00 E= 1.917441D+00
MO Center= 9.3D-02, 1.2D+00, -9.2D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 21.195331 8 Br s 241 -8.360141 8 Br dxx
210 7.231028 8 Br s 208 -7.130289 8 Br s
246 -6.400005 8 Br dzz 244 -6.121383 8 Br dyy
126 4.698339 5 C s 68 -4.636639 3 C s
247 -3.974089 8 Br dxx 250 -3.716500 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.932361D+00
MO Center= 3.7D-01, -5.7D-01, 6.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.612395 8 Br s 126 -11.160628 5 C s
282 -9.845813 9 C s 155 9.160646 6 C s
68 -8.814239 3 C s 97 8.488213 4 C s
157 8.371757 6 C py 371 -8.160865 12 C py
340 -7.827420 11 C s 39 7.337848 2 C s
Vector 273 Occ=0.000000D+00 E= 1.944997D+00
MO Center= -1.3D-01, -1.6D+00, -2.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 30.807484 8 Br s 210 12.658401 8 Br s
241 -10.992129 8 Br dxx 208 -10.182080 8 Br s
244 -9.274789 8 Br dyy 246 -9.241637 8 Br dzz
282 8.780327 9 C s 189 -5.621714 7 C px
247 -5.534037 8 Br dxx 250 -5.129530 8 Br dyy
Vector 274 Occ=0.000000D+00 E= 1.970653D+00
MO Center= 6.6D-01, 1.5D-02, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 42.719627 8 Br s 210 15.509314 8 Br s
208 -13.787790 8 Br s 241 -13.703039 8 Br dxx
244 -12.801670 8 Br dyy 246 -12.298402 8 Br dzz
156 -9.955338 6 C px 126 8.219546 5 C s
282 7.811932 9 C s 370 -7.696702 12 C px
Vector 275 Occ=0.000000D+00 E= 1.989487D+00
MO Center= 1.2D+00, 2.2D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.223280 4 C s 126 -6.305790 5 C s
68 -5.918061 3 C s 157 4.727955 6 C py
39 3.646330 2 C s 69 -3.648577 3 C px
112 -3.395037 4 C dxy 371 -3.296815 12 C py
127 3.274623 5 C px 83 -2.981182 3 C dxy
Vector 276 Occ=0.000000D+00 E= 1.991517D+00
MO Center= 8.5D-01, 5.3D-01, -1.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.781579 4 C s 126 -6.800100 5 C s
68 -6.295780 3 C s 157 4.771329 6 C py
69 -4.095242 3 C px 112 -3.844951 4 C dxy
39 3.747884 2 C s 127 3.442045 5 C px
83 -3.393173 3 C dxy 371 -3.209060 12 C py
Vector 277 Occ=0.000000D+00 E= 2.016041D+00
MO Center= -1.8D+00, 9.1D-01, -4.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.512242 2 C dxz 209 -2.199911 8 Br s
340 1.813459 11 C s 26 1.799256 1 O dxz
257 -1.779006 8 Br fxyz 311 -1.670661 10 C s
68 1.602516 3 C s 157 -1.543499 6 C py
97 -1.533521 4 C s 126 1.535688 5 C s
Vector 278 Occ=0.000000D+00 E= 2.020668D+00
MO Center= -9.8D-01, -1.4D+00, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.370471 10 C s 340 -11.806023 11 C s
209 9.709328 8 Br s 282 -9.464784 9 C s
369 6.717510 12 C s 184 6.615385 7 C s
157 6.088062 6 C py 371 -6.001939 12 C py
185 -5.691902 7 C px 341 -5.449828 11 C px
Vector 279 Occ=0.000000D+00 E= 2.038214D+00
MO Center= 2.3D+00, -8.6D-01, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.207623 8 Br fyyz 270 -2.143640 8 Br fyyz
209 1.910374 8 Br s 262 -1.186704 8 Br fzzz
257 0.880848 8 Br fxyz 272 0.877758 8 Br fzzz
340 -0.826226 11 C s 311 0.649911 10 C s
370 -0.607241 12 C px 208 -0.566158 8 Br s
Vector 280 Occ=0.000000D+00 E= 2.058935D+00
MO Center= 1.1D-01, 1.7D-01, -5.4D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.256849 8 Br s 210 4.311306 8 Br s
241 -3.815089 8 Br dxx 246 -3.563483 8 Br dzz
208 -3.483416 8 Br s 370 -3.409579 12 C px
315 3.140595 10 C s 188 -2.849770 7 C s
340 -2.832280 11 C s 56 -2.575966 2 C dyy
Vector 281 Occ=0.000000D+00 E= 2.068515D+00
MO Center= 1.9D+00, -5.9D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.012751 8 Br fxyz 267 -2.820874 8 Br fxyz
209 -2.046667 8 Br s 243 -1.706698 8 Br dxz
219 1.528024 8 Br pz 255 -1.453123 8 Br fxxz
237 1.385681 8 Br dxz 162 -1.070987 6 C pz
191 0.934330 7 C pz 265 0.893686 8 Br fxxz
Vector 282 Occ=0.000000D+00 E= 2.074688D+00
MO Center= 2.0D+00, -9.2D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.627112 8 Br pz 243 -2.546931 8 Br dxz
257 -2.272860 8 Br fxyz 209 -2.225133 8 Br s
255 -2.206160 8 Br fxxz 237 2.078532 8 Br dxz
216 1.506238 8 Br pz 267 1.489047 8 Br fxyz
270 -1.477589 8 Br fyyz 265 1.114627 8 Br fxxz
Vector 283 Occ=0.000000D+00 E= 2.084249D+00
MO Center= 1.5D+00, -9.4D-01, 6.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.946595 8 Br s 282 5.876709 9 C s
210 5.711070 8 Br s 244 -5.499988 8 Br dyy
184 -5.356188 7 C s 208 -5.090445 8 Br s
311 -4.957932 10 C s 340 4.756805 11 C s
241 -4.203577 8 Br dxx 246 -4.046063 8 Br dzz
Vector 284 Occ=0.000000D+00 E= 2.106553D+00
MO Center= 1.1D+00, -4.1D-01, 3.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 32.052306 8 Br s 210 12.552452 8 Br s
369 -10.146161 12 C s 246 -9.825045 8 Br dzz
208 -9.537633 8 Br s 244 -8.443599 8 Br dyy
156 -8.040501 6 C px 241 -7.105543 8 Br dxx
370 -6.269623 12 C px 188 -5.749654 7 C s
Vector 285 Occ=0.000000D+00 E= 2.118044D+00
MO Center= 2.3D+00, -8.4D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.390672 8 Br s 255 -2.820917 8 Br fxxz
265 2.304349 8 Br fxxz 243 1.697605 8 Br dxz
210 1.664222 8 Br s 260 1.387519 8 Br fyyz
249 -1.315044 8 Br dxz 208 -1.293695 8 Br s
246 -1.293534 8 Br dzz 237 -1.205564 8 Br dxz
Vector 286 Occ=0.000000D+00 E= 2.121305D+00
MO Center= 1.2D+00, -7.5D-02, 5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.612588 7 C px 169 3.581986 6 C dxx
155 3.540406 6 C s 383 -3.363764 12 C dxx
209 3.282807 8 Br s 218 -3.091632 8 Br py
370 -3.054991 12 C px 93 2.839479 4 C s
141 2.803167 5 C dxy 365 -2.793373 12 C s
Vector 287 Occ=0.000000D+00 E= 2.146115D+00
MO Center= 1.0D+00, -4.4D-01, 4.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 12.771620 8 Br s 155 7.534902 6 C s
184 -7.138038 7 C s 186 -7.154307 7 C py
157 -5.679468 6 C py 210 5.241663 8 Br s
218 4.667078 8 Br py 156 3.735012 6 C px
208 -3.665890 8 Br s 246 -3.613074 8 Br dzz
Vector 288 Occ=0.000000D+00 E= 2.185890D+00
MO Center= -6.7D-01, 2.4D-01, -3.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.603097 12 C dyy 68 4.249882 3 C s
97 -4.201921 4 C s 40 -4.107663 2 C px
126 3.694182 5 C s 282 -3.323761 9 C s
430 -3.233763 17 H s 297 -3.097108 9 C dxy
14 -3.076426 1 O s 155 -3.090127 6 C s
Vector 289 Occ=0.000000D+00 E= 2.220398D+00
MO Center= 1.4D+00, -1.9D-01, 5.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -10.146811 8 Br s 155 9.292234 6 C s
186 -7.814888 7 C py 340 -6.522893 11 C s
282 -6.372207 9 C s 218 6.163875 8 Br py
210 -5.547830 8 Br s 189 5.182067 7 C px
156 4.467254 6 C px 311 3.660593 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249291D+00
MO Center= -6.1D-01, 5.3D-01, -3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.280346 8 Br s 140 7.942293 5 C dxx
420 -7.031804 16 H s 122 6.355512 5 C s
114 -5.585010 4 C dyy 410 5.200309 15 H s
210 5.065949 8 Br s 93 -4.913090 4 C s
172 -4.604069 6 C dyy 354 -4.334300 11 C dxx
Vector 291 Occ=0.000000D+00 E= 2.255980D+00
MO Center= 9.9D-01, -1.4D-01, 4.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.644563 8 Br s 210 7.544884 8 Br s
155 -7.282370 6 C s 244 -5.008972 8 Br dyy
208 -4.897267 8 Br s 223 -4.841150 8 Br px
246 -4.625579 8 Br dzz 400 -4.536527 14 H s
268 4.285897 8 Br fxzz 370 4.113834 12 C px
Vector 292 Occ=0.000000D+00 E= 2.297394D+00
MO Center= -4.8D-01, -1.2D-01, -3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -7.563631 18 H s 328 7.465952 10 C dyy
307 7.090857 10 C s 209 6.552599 8 Br s
354 -6.488318 11 C dxx 410 -5.818003 15 H s
400 5.657634 14 H s 450 5.538374 19 H s
336 -5.211665 11 C s 114 5.142511 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339610D+00
MO Center= 2.5D+00, -9.1D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.541790 8 Br pz 216 15.203089 8 Br pz
222 -8.912349 8 Br pz 265 -8.661141 8 Br fxxz
270 -8.646939 8 Br fyyz 272 -8.646926 8 Br fzzz
255 -7.504344 8 Br fxxz 260 -7.478368 8 Br fyyz
262 -7.476205 8 Br fzzz 225 4.703811 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.347045D+00
MO Center= -1.5D-01, -1.6D-01, -7.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.158827 8 Br s 210 10.506345 8 Br s
184 -8.908250 7 C s 223 -6.520274 8 Br px
39 -6.347541 2 C s 450 -6.296747 19 H s
354 6.043294 11 C dxx 217 -5.942224 8 Br px
189 -5.573304 7 C px 241 -4.906087 8 Br dxx
Vector 295 Occ=0.000000D+00 E= 2.367462D+00
MO Center= -1.7D+00, 6.2D-01, -5.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.523344 1 O s 184 -7.104349 7 C s
390 -7.095266 13 H s 155 6.749620 6 C s
218 5.888411 8 Br py 420 -5.123199 16 H s
140 5.087071 5 C dxx 12 4.670433 1 O py
39 -4.548968 2 C s 282 4.406263 9 C s
Vector 296 Occ=0.000000D+00 E= 2.407761D+00
MO Center= -1.8D-01, 2.0D-01, -1.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.518368 8 Br s 184 -7.149563 7 C s
218 6.512696 8 Br py 10 -6.435605 1 O s
210 5.998941 8 Br s 223 -5.017024 8 Br px
217 -4.119818 8 Br px 390 3.821787 13 H s
215 3.733937 8 Br py 254 -3.737362 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.436276D+00
MO Center= -2.2D+00, 8.2D-01, -7.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 12.834018 8 Br s 10 -11.107984 1 O s
39 -8.032720 2 C s 53 7.970870 2 C dxx
354 7.518216 11 C dxx 369 7.417002 12 C s
68 7.220860 3 C s 450 -6.784768 19 H s
97 -6.573593 4 C s 440 6.570230 18 H s
Vector 298 Occ=0.000000D+00 E= 2.482359D+00
MO Center= 7.6D-02, 4.6D-01, 3.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.717927 5 C s 97 -8.611557 4 C s
282 -8.010018 9 C s 140 -7.751196 5 C dxx
410 -7.236722 15 H s 420 7.237573 16 H s
112 6.507157 4 C dxy 209 6.503123 8 Br s
114 5.865028 4 C dyy 186 -5.835364 7 C py
Vector 299 Occ=0.000000D+00 E= 2.497337D+00
MO Center= 6.0D-01, -2.2D-01, 1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 23.373602 8 Br s 210 9.354505 8 Br s
185 -8.335156 7 C px 246 -5.969274 8 Br dzz
184 -5.847335 7 C s 244 -5.866866 8 Br dyy
217 -5.787861 8 Br px 208 -5.495392 8 Br s
170 5.267506 6 C dxy 189 -5.281906 7 C px
Vector 300 Occ=0.000000D+00 E= 2.543477D+00
MO Center= 1.5D+00, -6.1D-01, 7.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 22.112817 8 Br py 215 12.662224 8 Br py
264 -8.402738 8 Br fxxy 269 -7.552489 8 Br fyyy
209 -7.512990 8 Br s 221 -7.523906 8 Br py
271 -7.464714 8 Br fyzz 184 7.310761 7 C s
210 -7.186853 8 Br s 261 -6.418352 8 Br fyzz
Vector 301 Occ=0.000000D+00 E= 2.567241D+00
MO Center= -1.9D+00, 1.1D+00, -6.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.193695 8 Br py 68 8.612496 3 C s
97 -8.194927 4 C s 83 6.056572 3 C dxy
54 5.946350 2 C dxy 340 5.898003 11 C s
215 5.831559 8 Br py 112 5.784392 4 C dxy
189 5.727680 7 C px 410 -5.666762 15 H s
Vector 302 Occ=0.000000D+00 E= 2.613283D+00
MO Center= -3.7D-01, 1.3D-01, -2.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.312989 8 Br s 209 -8.917163 8 Br s
217 8.724158 8 Br px 184 8.545582 7 C s
170 8.493527 6 C dxy 384 8.260885 12 C dxy
189 6.913158 7 C px 223 5.840297 8 Br px
155 -5.123330 6 C s 214 5.044765 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.637033D+00
MO Center= -7.7D-01, 7.2D-01, -4.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.460523 6 C dxy 217 3.455436 8 Br px
384 3.370998 12 C dxy 210 -2.914993 8 Br s
184 2.699364 7 C s 189 2.367927 7 C px
223 2.070308 8 Br px 214 2.000985 8 Br px
219 -1.933380 8 Br pz 155 -1.795648 6 C s
Vector 304 Occ=0.000000D+00 E= 2.649293D+00
MO Center= -8.1D-01, -1.5D-01, -5.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.732648 8 Br s 219 -0.641647 8 Br pz
155 0.629992 6 C s 183 -0.614759 7 C pz
310 -0.608819 10 C pz 281 -0.568069 9 C pz
369 -0.541641 12 C s 306 0.537826 10 C pz
339 -0.521918 11 C pz 38 0.517755 2 C pz
Vector 305 Occ=0.000000D+00 E= 2.780157D+00
MO Center= -2.0D+00, 9.8D-01, -6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.738403 8 Br px 209 9.648952 8 Br s
214 6.158190 8 Br px 189 5.010074 7 C px
39 4.167473 2 C s 210 -3.926767 8 Br s
263 -3.784553 8 Br fxxx 266 -3.727681 8 Br fxyy
268 -3.716140 8 Br fxzz 220 -3.616146 8 Br px
Vector 306 Occ=0.000000D+00 E= 2.791906D+00
MO Center= -1.6D+00, 4.4D-01, -8.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.427174 8 Br px 209 1.278998 8 Br s
376 -0.989185 12 C pz 67 0.936024 3 C pz
339 -0.831803 11 C pz 214 0.819793 8 Br px
39 0.793425 2 C s 162 0.747565 6 C pz
63 -0.694437 3 C pz 335 0.623007 11 C pz
Vector 307 Occ=0.000000D+00 E= 2.807697D+00
MO Center= -6.1D-01, -4.6D-01, -4.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.341711 8 Br s 217 6.930152 8 Br px
214 3.970422 8 Br px 208 -2.711306 8 Br s
263 -2.645168 8 Br fxxx 268 -2.556526 8 Br fxzz
246 -2.471779 8 Br dzz 241 -2.452046 8 Br dxx
244 -2.395033 8 Br dyy 220 -2.348457 8 Br px
Vector 308 Occ=0.000000D+00 E= 2.815165D+00
MO Center= -9.6D-02, 1.0D+00, 1.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.634503 8 Br s 217 11.804381 8 Br px
214 6.761082 8 Br px 208 -4.522030 8 Br s
241 -4.322561 8 Br dxx 263 -4.312026 8 Br fxxx
268 -4.092412 8 Br fxzz 282 4.080083 9 C s
246 -4.057903 8 Br dzz 244 -3.963709 8 Br dyy
Vector 309 Occ=0.000000D+00 E= 2.825897D+00
MO Center= 5.8D-02, 4.3D-01, -3.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.443577 8 Br s 217 12.090317 8 Br px
214 6.923460 8 Br px 282 4.595071 9 C s
208 -4.495668 8 Br s 241 -4.389132 8 Br dxx
263 -4.345969 8 Br fxxx 268 -4.172648 8 Br fxzz
220 -4.023304 8 Br px 246 -3.992391 8 Br dzz
Vector 310 Occ=0.000000D+00 E= 2.837840D+00
MO Center= -8.1D-01, -6.1D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.136016 9 C pz 277 -0.811512 9 C pz
162 -0.795140 6 C pz 368 0.728029 12 C pz
376 0.726621 12 C pz 267 0.631998 8 Br fxyz
202 0.578761 7 C dyz 154 -0.537816 6 C pz
339 -0.540310 11 C pz 67 -0.518965 3 C pz
Vector 311 Occ=0.000000D+00 E= 2.842562D+00
MO Center= -8.0D-01, 7.4D-01, -5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.855245 5 C pz 310 0.743071 10 C pz
217 -0.723927 8 Br px 96 -0.655036 4 C pz
67 -0.619333 3 C pz 121 -0.607923 5 C pz
38 0.581221 2 C pz 282 -0.583790 9 C s
306 -0.531285 10 C pz 339 -0.510782 11 C pz
Vector 312 Occ=0.000000D+00 E= 2.895447D+00
MO Center= -6.7D-01, 1.7D+00, -5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.819159 12 C s 156 6.132094 6 C px
370 5.631129 12 C px 217 -5.504320 8 Br px
155 -4.631295 6 C s 40 -4.551168 2 C px
10 -4.174668 1 O s 410 4.103366 15 H s
68 3.700146 3 C s 189 -3.343569 7 C px
Vector 313 Occ=0.000000D+00 E= 2.918505D+00
MO Center= -9.7D-01, -9.9D-01, -6.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.369530 8 Br s 155 -8.618351 6 C s
185 -6.415837 7 C px 39 6.268900 2 C s
217 5.427135 8 Br px 440 -4.958016 18 H s
157 4.741455 6 C py 184 4.502510 7 C s
208 -4.008441 8 Br s 370 3.862858 12 C px
Vector 314 Occ=0.000000D+00 E= 2.927946D+00
MO Center= -9.1D-01, 3.1D-01, -4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.084862 8 Br s 162 1.031166 6 C pz
154 0.974174 6 C pz 38 -0.795640 2 C pz
368 0.783221 12 C pz 155 -0.729303 6 C s
150 -0.643452 6 C pz 183 -0.605112 7 C pz
202 -0.601766 7 C dyz 376 -0.595455 12 C pz
Vector 315 Occ=0.000000D+00 E= 3.026799D+00
MO Center= -6.6D-01, 1.6D-01, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.413800 8 Br s 217 5.478348 8 Br px
184 4.237457 7 C s 156 -3.832462 6 C px
369 -3.440334 12 C s 214 3.154400 8 Br px
420 -3.128607 16 H s 370 -3.100271 12 C px
186 3.038785 7 C py 127 2.836291 5 C px
Vector 316 Occ=0.000000D+00 E= 3.038090D+00
MO Center= -8.8D-01, 2.8D-01, -5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.753825 9 C s 68 4.157938 3 C s
340 -3.704577 11 C s 157 3.676747 6 C py
341 -3.654130 11 C px 420 -3.631142 16 H s
371 -3.612028 12 C py 450 -3.516982 19 H s
430 3.382094 17 H s 126 -3.292012 5 C s
Vector 317 Occ=0.000000D+00 E= 3.051962D+00
MO Center= -9.5D-01, 2.9D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.734701 7 C pz 162 -0.693331 6 C pz
267 0.662336 8 Br fxyz 51 0.640410 2 C dyz
323 0.626021 10 C dyz 184 0.614101 7 C s
379 0.594891 12 C dxz 155 -0.588890 6 C s
350 0.538418 11 C dxz 138 0.511134 5 C dyz
Vector 318 Occ=0.000000D+00 E= 3.069952D+00
MO Center= -1.1D+00, -9.9D-01, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.978104 8 Br s 184 4.698707 7 C s
282 -3.986662 9 C s 217 3.558509 8 Br px
185 -2.370479 7 C px 283 2.296126 9 C px
430 -2.306047 17 H s 341 2.140557 11 C px
284 -2.125624 9 C py 214 2.011997 8 Br px
Vector 319 Occ=0.000000D+00 E= 3.079746D+00
MO Center= -7.7D-01, 6.9D-01, -4.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.027813 8 Br s 39 -2.628844 2 C s
184 2.104827 7 C s 370 -2.105932 12 C px
155 1.839259 6 C s 217 1.790073 8 Br px
127 1.652046 5 C px 218 -1.602696 8 Br py
156 -1.499955 6 C px 420 -1.189879 16 H s
Vector 320 Occ=0.000000D+00 E= 3.082381D+00
MO Center= -3.8D-01, 1.5D+00, -4.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.493395 8 Br s 39 -4.977409 2 C s
155 4.234473 6 C s 370 -4.148954 12 C px
217 3.604024 8 Br px 218 -3.446400 8 Br py
127 3.415178 5 C px 184 3.246854 7 C s
156 -2.972376 6 C px 126 -2.628352 5 C s
Vector 321 Occ=0.000000D+00 E= 3.135511D+00
MO Center= -7.7D-01, 9.9D-01, -4.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.134783 6 C pz 368 -0.980002 12 C pz
162 0.903221 6 C pz 158 -0.888718 6 C pz
376 -0.865677 12 C pz 372 0.798332 12 C pz
96 0.750347 4 C pz 67 -0.735268 3 C pz
150 -0.710708 6 C pz 142 0.649376 5 C dxz
Vector 322 Occ=0.000000D+00 E= 3.153242D+00
MO Center= -8.1D-01, -2.5D-01, -5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.963644 7 C pz 339 -0.893721 11 C pz
387 -0.818657 12 C dyz 310 0.779624 10 C pz
173 0.756477 6 C dyz 329 0.749246 10 C dyz
356 -0.721655 11 C dxz 281 -0.684976 9 C pz
38 0.680981 2 C pz 300 -0.680163 9 C dyz
Vector 323 Occ=0.000000D+00 E= 3.208901D+00
MO Center= -1.7D+00, 8.7D-01, -7.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.956462 1 O s 68 -3.551039 3 C s
39 3.433967 2 C s 156 3.015779 6 C px
14 -2.889282 1 O s 40 2.404609 2 C px
186 -2.265842 7 C py 155 2.207773 6 C s
341 -1.868616 11 C px 27 -1.840632 1 O dyy
Vector 324 Occ=0.000000D+00 E= 3.213640D+00
MO Center= -9.6D-01, 1.8D-01, -6.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.966800 1 O s 107 0.721506 4 C dxz
78 -0.698753 3 C dxz 323 -0.697119 10 C dyz
368 0.534737 12 C pz 14 -0.528653 1 O s
138 0.523738 5 C dyz 84 0.500856 3 C dxz
294 -0.492412 9 C dyz 113 -0.485445 4 C dxz
Vector 325 Occ=0.000000D+00 E= 3.218283D+00
MO Center= -8.1D-01, 1.5D-01, -6.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.916087 1 O s 109 -0.765822 4 C dyz
321 0.729534 10 C dxz 68 -0.720187 3 C s
155 0.714083 6 C s 352 0.690235 11 C dyz
292 -0.640195 9 C dxz 80 -0.581422 3 C dyz
39 0.536764 2 C s 196 0.497621 7 C dyz
Vector 326 Occ=0.000000D+00 E= 3.231745D+00
MO Center= -9.8D-01, 1.2D-01, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.668901 7 C s 155 4.470129 6 C s
340 -3.961073 11 C s 68 -3.903573 3 C s
282 -3.906025 9 C s 186 -3.405571 7 C py
440 2.353035 18 H s 40 2.147795 2 C px
10 2.122305 1 O s 209 2.082159 8 Br s
Vector 327 Occ=0.000000D+00 E= 3.254403D+00
MO Center= -9.6D-01, -8.0D-02, -6.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.804318 6 C s 157 -4.526125 6 C py
185 3.928525 7 C px 370 -3.680899 12 C px
186 -3.490884 7 C py 209 -3.477856 8 Br s
184 -3.449598 7 C s 39 -3.071733 2 C s
371 2.682928 12 C py 41 2.399468 2 C py
Vector 328 Occ=0.000000D+00 E= 3.300626D+00
MO Center= -8.6D-01, 1.7D+00, -4.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.939657 5 C dxz 86 0.879831 3 C dyz
80 -0.826470 3 C dyz 49 0.818780 2 C dxz
115 -0.688067 4 C dyz 142 -0.667000 5 C dxz
51 0.625107 2 C dyz 109 0.581240 4 C dyz
57 -0.464063 2 C dyz 55 -0.461123 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.308823D+00
MO Center= -1.2D+00, 6.9D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.754562 1 O s 369 -6.376253 12 C s
155 5.956005 6 C s 370 -5.590756 12 C px
156 -5.298253 6 C px 68 -4.938786 3 C s
184 3.720234 7 C s 40 3.441206 2 C px
217 -3.268869 8 Br px 315 2.358240 10 C s
Vector 330 Occ=0.000000D+00 E= 3.318585D+00
MO Center= -1.0D+00, -4.4D-01, -4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.069244 7 C s 39 -4.209606 2 C s
126 3.861917 5 C s 156 -3.733738 6 C px
369 -3.611639 12 C s 311 -3.146333 10 C s
10 -2.741665 1 O s 370 -2.751220 12 C px
68 2.354156 3 C s 97 -2.196570 4 C s
Vector 331 Occ=0.000000D+00 E= 3.319845D+00
MO Center= -9.3D-01, -5.5D-01, -7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.950851 7 C s 156 -3.791026 6 C px
39 -3.517238 2 C s 126 3.437225 5 C s
369 -3.373497 12 C s 370 -3.006374 12 C px
311 -2.420528 10 C s 340 -2.147113 11 C s
10 -1.756063 1 O s 68 1.744902 3 C s
Vector 332 Occ=0.000000D+00 E= 3.336611D+00
MO Center= -1.5D+00, 4.1D-01, -7.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.403358 1 O s 370 -3.805250 12 C px
40 3.437072 2 C px 282 -3.444468 9 C s
340 -3.354099 11 C s 97 3.212798 4 C s
410 -3.035883 15 H s 156 -2.634462 6 C px
369 -2.325372 12 C s 384 -2.240219 12 C dxy
Vector 333 Occ=0.000000D+00 E= 3.357413D+00
MO Center= -9.4D-01, 3.3D-02, -6.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.734053 4 C s 369 -1.935775 12 C s
156 -1.558177 6 C px 10 1.306272 1 O s
155 1.168457 6 C s 370 -1.092653 12 C px
311 -1.029937 10 C s 40 0.939507 2 C px
69 -0.875201 3 C px 400 -0.876529 14 H s
Vector 334 Occ=0.000000D+00 E= 3.362199D+00
MO Center= -8.9D-01, 6.9D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.067293 4 C s 369 -4.286519 12 C s
156 -4.062104 6 C px 155 3.936165 6 C s
10 3.807655 1 O s 209 -2.895030 8 Br s
370 -2.891645 12 C px 400 -2.862250 14 H s
69 -2.805289 3 C px 420 -2.669150 16 H s
Vector 335 Occ=0.000000D+00 E= 3.371122D+00
MO Center= -6.2D-01, 9.3D-01, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 2.734143 10 C s 155 -1.763897 6 C s
282 -1.443510 9 C s 369 1.171701 12 C s
126 1.109515 5 C s 340 -1.032134 11 C s
430 -1.025597 17 H s 185 -1.003939 7 C px
370 0.988486 12 C px 283 0.935264 9 C px
Vector 336 Occ=0.000000D+00 E= 3.380308D+00
MO Center= -9.3D-01, -2.0D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.158994 10 C s 155 -5.743021 6 C s
282 -5.447147 9 C s 126 3.603369 5 C s
430 -3.614738 17 H s 450 -3.378781 19 H s
283 3.342066 9 C px 185 -3.162810 7 C px
217 -3.065578 8 Br px 370 2.998813 12 C px
Vector 337 Occ=0.000000D+00 E= 3.386960D+00
MO Center= -7.9D-01, 1.3D+00, -5.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.634916 6 C dxy 384 3.605664 12 C dxy
217 -3.273292 8 Br px 369 2.886503 12 C s
209 -2.683917 8 Br s 282 -2.421253 9 C s
155 -2.361057 6 C s 440 2.285733 18 H s
68 2.214204 3 C s 198 -2.098693 7 C dxx
Vector 338 Occ=0.000000D+00 E= 3.395798D+00
MO Center= -1.1D+00, 5.5D-01, -6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.074712 12 C s 155 5.627957 6 C s
68 -3.974792 3 C s 282 -3.621294 9 C s
39 3.585535 2 C s 311 -3.361442 10 C s
186 -3.155637 7 C py 156 2.748201 6 C px
97 -2.710232 4 C s 209 2.486038 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.405591D+00
MO Center= -1.0D+00, 4.9D-01, -6.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.516844 12 C s 39 -4.999937 2 C s
340 -4.513964 11 C s 155 3.791968 6 C s
40 -3.530676 2 C px 282 -3.525746 9 C s
97 -3.250834 4 C s 341 -3.048505 11 C px
440 2.540157 18 H s 10 -2.520577 1 O s
Vector 340 Occ=0.000000D+00 E= 3.441433D+00
MO Center= -2.6D-01, 4.4D-01, -3.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 -4.752383 9 C s 184 4.564596 7 C s
39 -3.153363 2 C s 284 -3.015578 9 C py
185 -2.968504 7 C px 311 2.970157 10 C s
430 -2.504439 17 H s 209 2.367026 8 Br s
370 -2.344476 12 C px 156 -2.192628 6 C px
Vector 341 Occ=0.000000D+00 E= 3.458104D+00
MO Center= -1.3D+00, 4.7D-01, -6.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.874248 6 C pz 51 0.789150 2 C dyz
372 -0.778543 12 C pz 352 -0.746899 11 C dyz
292 -0.735650 9 C dxz 376 0.736332 12 C pz
55 0.725312 2 C dxz 107 -0.720969 4 C dxz
187 -0.723566 7 C pz 49 -0.692672 2 C dxz
Vector 342 Occ=0.000000D+00 E= 3.475386D+00
MO Center= -6.7D-01, -2.0D-01, -5.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.120290 10 C s 282 -5.504389 9 C s
217 4.742840 8 Br px 369 4.427453 12 C s
155 -4.188975 6 C s 340 -3.764360 11 C s
126 3.427954 5 C s 39 -3.218536 2 C s
313 2.775601 10 C py 214 2.642827 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.491209D+00
MO Center= -4.5D-01, -2.4D-01, -4.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.776029 3 C s 294 -0.759752 9 C dyz
196 -0.727747 7 C dyz 321 0.729438 10 C dxz
187 -0.711284 7 C pz 285 0.698509 9 C pz
171 0.667990 6 C dxz 372 0.667651 12 C pz
97 -0.661196 4 C s 300 0.656131 9 C dyz
Vector 344 Occ=0.000000D+00 E= 3.500864D+00
MO Center= -9.2D-01, -5.2D-02, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.169003 3 C s 97 -5.988251 4 C s
340 5.116312 11 C s 40 -4.487654 2 C px
155 -4.175886 6 C s 217 -3.869893 8 Br px
39 -3.696437 2 C s 370 3.500457 12 C px
311 -3.148386 10 C s 70 -3.055545 3 C py
Vector 345 Occ=0.000000D+00 E= 3.516342D+00
MO Center= -5.7D-01, 5.0D-01, -4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.610122 11 C s 369 -6.136267 12 C s
97 6.067957 4 C s 126 -6.012196 5 C s
311 -5.582293 10 C s 157 5.252624 6 C py
68 -5.144591 3 C s 155 4.743809 6 C s
127 4.600542 5 C px 313 -4.053005 10 C py
Vector 346 Occ=0.000000D+00 E= 3.531331D+00
MO Center= -1.1D+00, 6.0D-01, -6.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.645376 5 C s 371 -4.384013 12 C py
97 -2.833832 4 C s 99 2.503548 4 C py
156 -2.303027 6 C px 40 2.167139 2 C px
83 -2.167783 3 C dxy 10 2.145697 1 O s
284 2.094658 9 C py 341 -2.099547 11 C px
Vector 347 Occ=0.000000D+00 E= 3.535739D+00
MO Center= -1.1D+00, 6.0D-01, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.431597 5 C s 371 -4.257962 12 C py
282 3.384914 9 C s 156 -3.178464 6 C px
40 2.890615 2 C px 10 2.770763 1 O s
369 -2.639235 12 C s 284 2.597858 9 C py
99 2.289113 4 C py 185 2.252653 7 C px
Vector 348 Occ=0.000000D+00 E= 3.548857D+00
MO Center= -8.4D-01, 3.0D-01, -5.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.728953 12 C s 311 10.479648 10 C s
68 9.791748 3 C s 97 -9.631298 4 C s
155 -9.577110 6 C s 282 -9.191685 9 C s
340 -6.807737 11 C s 370 6.384043 12 C px
156 6.006353 6 C px 184 5.336200 7 C s
Vector 349 Occ=0.000000D+00 E= 3.571152D+00
MO Center= -8.9D-01, 2.5D-01, -6.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.931513 3 C dxz 298 -0.935001 9 C dxz
113 0.858580 4 C dxz 292 0.816138 9 C dxz
327 -0.801637 10 C dxz 78 -0.787185 3 C dxz
97 0.768581 4 C s 381 0.749953 12 C dyz
107 -0.728363 4 C dxz 387 -0.724271 12 C dyz
Vector 350 Occ=0.000000D+00 E= 3.580422D+00
MO Center= -8.8D-01, 1.4D-01, -5.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.645411 11 C s 97 -3.511119 4 C s
184 -3.318166 7 C s 311 -3.002185 10 C s
217 -2.621812 8 Br px 39 -2.340739 2 C s
127 -2.328170 5 C px 99 2.100092 4 C py
371 2.034552 12 C py 155 1.941158 6 C s
Vector 351 Occ=0.000000D+00 E= 3.587213D+00
MO Center= -9.6D-01, 1.0D+00, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.000840 2 C dyz 171 0.996181 6 C dxz
144 0.869381 5 C dyz 165 -0.859648 6 C dxz
51 -0.775587 2 C dyz 138 -0.762573 5 C dyz
55 0.710549 2 C dxz 86 0.701458 3 C dyz
142 -0.659630 5 C dxz 49 -0.622713 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599287D+00
MO Center= -7.9D-01, 3.4D-01, -5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.110410 12 C dxz 162 1.011324 6 C pz
376 -0.950852 12 C pz 379 -0.881067 12 C dxz
171 0.790374 6 C dxz 113 0.691449 4 C dxz
107 -0.683778 4 C dxz 115 -0.673438 4 C dyz
329 -0.665692 10 C dyz 109 0.645161 4 C dyz
Vector 353 Occ=0.000000D+00 E= 3.613663D+00
MO Center= -9.2D-01, -5.6D-01, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.059976 7 C dyz 162 0.952028 6 C pz
196 -0.916355 7 C dyz 358 0.894253 11 C dyz
356 -0.863343 11 C dxz 385 0.838257 12 C dxz
352 -0.834035 11 C dyz 379 -0.713274 12 C dxz
329 0.682138 10 C dyz 376 -0.654232 12 C pz
Vector 354 Occ=0.000000D+00 E= 3.625077D+00
MO Center= -7.5D-01, 2.0D-01, -5.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.048963 3 C s 39 -6.334731 2 C s
282 -6.051062 9 C s 369 5.866929 12 C s
184 5.047614 7 C s 156 4.986155 6 C px
155 -4.719881 6 C s 370 4.120911 12 C px
185 -2.966490 7 C px 420 2.829277 16 H s
Vector 355 Occ=0.000000D+00 E= 3.634057D+00
MO Center= -1.0D+00, -3.3D-03, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.397326 5 C s 184 -4.435388 7 C s
97 -4.303934 4 C s 282 2.930856 9 C s
369 2.702826 12 C s 189 -2.631315 7 C px
127 -2.336909 5 C px 157 -2.111081 6 C py
342 -2.060115 11 C py 160 2.030706 6 C px
Vector 356 Occ=0.000000D+00 E= 3.660913D+00
MO Center= -1.0D+00, -4.3D-02, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.274077 11 C dxz 387 1.252480 12 C dyz
381 -0.947226 12 C dyz 142 0.818122 5 C dxz
343 0.797885 11 C pz 329 -0.781800 10 C dyz
372 -0.750575 12 C pz 327 -0.729904 10 C dxz
158 0.710927 6 C pz 173 0.698780 6 C dyz
Vector 357 Occ=0.000000D+00 E= 3.677741D+00
MO Center= -8.0D-01, 5.7D-01, -5.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.620090 6 C s 369 -9.034175 12 C s
311 -7.565962 10 C s 97 7.200392 4 C s
282 6.352588 9 C s 126 -5.394077 5 C s
340 4.910807 11 C s 184 -4.606714 7 C s
68 -4.489457 3 C s 370 -4.332286 12 C px
Vector 358 Occ=0.000000D+00 E= 3.692735D+00
MO Center= -7.8D-01, 9.8D-01, -4.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.651147 2 C dxz 86 1.399395 3 C dyz
115 -1.307873 4 C dyz 142 1.184957 5 C dxz
369 -1.115439 12 C s 158 1.105563 6 C pz
155 1.071699 6 C s 387 -1.073516 12 C dyz
42 1.004373 2 C pz 372 -1.000771 12 C pz
Vector 359 Occ=0.000000D+00 E= 3.716685D+00
MO Center= -9.6D-01, 5.6D-01, -4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.196478 7 C dxz 300 1.199414 9 C dyz
329 -1.005098 10 C dyz 340 1.004558 11 C s
184 -0.895492 7 C s 282 0.888139 9 C s
144 0.878970 5 C dyz 369 -0.812204 12 C s
311 -0.785972 10 C s 86 -0.777903 3 C dyz
Vector 360 Occ=0.000000D+00 E= 3.729392D+00
MO Center= -1.4D+00, 5.9D-01, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -10.704147 12 C s 340 10.518965 11 C s
157 -8.232891 6 C py 371 7.385870 12 C py
126 6.069521 5 C s 184 -5.190537 7 C s
156 -5.093109 6 C px 185 4.888962 7 C px
282 3.977949 9 C s 342 3.810017 11 C py
Vector 361 Occ=0.000000D+00 E= 3.741374D+00
MO Center= -9.6D-01, 5.1D-01, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.999076 5 C s 39 -13.565624 2 C s
157 -12.381625 6 C py 371 12.151467 12 C py
340 11.463610 11 C s 97 -10.431979 4 C s
68 10.348450 3 C s 184 -9.245057 7 C s
311 -7.947822 10 C s 282 7.774041 9 C s
Vector 362 Occ=0.000000D+00 E= 3.754505D+00
MO Center= -3.7D-01, 1.9D-01, -3.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.537530 7 C s 155 -7.719184 6 C s
39 5.683833 2 C s 282 -5.138886 9 C s
68 -4.765094 3 C s 311 4.554101 10 C s
97 4.515393 4 C s 189 3.823890 7 C px
217 3.786305 8 Br px 370 3.703314 12 C px
Vector 363 Occ=0.000000D+00 E= 3.774878D+00
MO Center= -1.0D+00, 2.8D-01, -6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.531524 3 C s 39 7.455178 2 C s
126 -5.640593 5 C s 97 4.950645 4 C s
155 4.520765 6 C s 369 -4.410974 12 C s
282 -4.349428 9 C s 184 4.045298 7 C s
70 3.512751 3 C py 127 3.497657 5 C px
Vector 364 Occ=0.000000D+00 E= 3.778279D+00
MO Center= -2.1D+00, 9.8D-01, -6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.007716 3 C s 39 -1.816376 2 C s
126 1.426347 5 C s 282 1.404642 9 C s
200 1.350575 7 C dxz 155 -1.249032 6 C s
97 -1.231305 4 C s 171 -1.190034 6 C dxz
369 1.151364 12 C s 184 -1.131795 7 C s
Vector 365 Occ=0.000000D+00 E= 3.819399D+00
MO Center= -6.6D-01, -1.4D-01, -4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.426566 6 C dyz 387 -2.205834 12 C dyz
202 1.556424 7 C dyz 155 -1.382348 6 C s
298 1.360836 9 C dxz 369 1.296729 12 C s
358 -1.250307 11 C dyz 327 1.209070 10 C dxz
142 1.189340 5 C dxz 171 -1.184446 6 C dxz
Vector 366 Occ=0.000000D+00 E= 3.835131D+00
MO Center= -9.8D-01, 1.5D+00, -5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.399705 6 C s 184 -14.399436 7 C s
340 13.897762 11 C s 369 -13.538048 12 C s
311 -10.748389 10 C s 282 10.442567 9 C s
371 6.876473 12 C py 157 -6.175565 6 C py
341 5.397008 11 C px 315 -4.665256 10 C s
Vector 367 Occ=0.000000D+00 E= 3.852350D+00
MO Center= -1.6D+00, 8.3D-01, -6.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.457275 6 C s 369 -3.385302 12 C s
39 2.791914 2 C s 126 -2.591152 5 C s
68 -2.375459 3 C s 97 2.300105 4 C s
385 2.070971 12 C dxz 171 1.850539 6 C dxz
57 -1.726140 2 C dyz 184 -1.538357 7 C s
Vector 368 Occ=0.000000D+00 E= 3.860326D+00
MO Center= -1.0D+00, -7.5D-01, -6.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.855420 6 C s 369 -11.598314 12 C s
126 -9.433136 5 C s 39 9.231432 2 C s
68 -7.620660 3 C s 97 7.397986 4 C s
184 -5.581372 7 C s 340 4.460127 11 C s
40 4.217751 2 C px 371 -4.096485 12 C py
Vector 369 Occ=0.000000D+00 E= 3.877577D+00
MO Center= -6.3D-01, 3.3D-01, -4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.186355 12 C s 39 -12.661911 2 C s
155 -12.361755 6 C s 126 12.066767 5 C s
68 11.555879 3 C s 157 -9.239557 6 C py
97 -9.184377 4 C s 127 -6.111628 5 C px
186 -4.360214 7 C py 156 4.225831 6 C px
Vector 370 Occ=0.000000D+00 E= 3.911265D+00
MO Center= -8.6D-01, 5.9D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.844549 6 C s 369 -17.186909 12 C s
184 -10.763943 7 C s 39 8.372932 2 C s
68 -8.382775 3 C s 282 7.068227 9 C s
370 -6.520567 12 C px 40 6.024250 2 C px
112 6.048163 4 C dxy 311 -5.717288 10 C s
Vector 371 Occ=0.000000D+00 E= 3.932040D+00
MO Center= -9.5D-01, 1.3D-01, -5.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.773620 7 C s 39 11.875567 2 C s
170 -9.512174 6 C dxy 384 -9.116832 12 C dxy
282 -8.459548 9 C s 97 7.374224 4 C s
326 7.297489 10 C dxy 311 7.230589 10 C s
340 -7.133595 11 C s 68 -6.375564 3 C s
Vector 372 Occ=0.000000D+00 E= 3.955209D+00
MO Center= -1.1D+00, 2.3D+00, -7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.781635 14 H pz 408 -0.668836 14 H pz
415 0.643505 15 H pz 80 -0.552293 3 C dyz
86 0.539381 3 C dyz 418 -0.501362 15 H pz
109 -0.474257 4 C dyz 200 -0.452189 7 C dxz
173 0.376694 6 C dyz 84 -0.362902 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.968473D+00
MO Center= -1.5D+00, -1.3D+00, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.839029 6 C pz 445 0.808720 18 H pz
376 -0.707680 12 C pz 448 -0.661782 18 H pz
191 -0.645359 7 C pz 323 0.590565 10 C dyz
329 -0.474752 10 C dyz 455 0.456463 19 H pz
387 -0.446967 12 C dyz 435 0.447367 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.999466D+00
MO Center= -6.9D-01, 5.9D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.666439 17 H pz 438 -0.627164 17 H pz
300 -0.606219 9 C dyz 405 -0.587151 14 H pz
86 -0.559411 3 C dyz 408 0.559960 14 H pz
415 0.522032 15 H pz 418 -0.478234 15 H pz
294 0.460898 9 C dyz 115 0.451826 4 C dyz
Vector 375 Occ=0.000000D+00 E= 4.000144D+00
MO Center= -8.4D-01, 4.8D-01, -5.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.586318 3 C s 97 -1.561290 4 C s
112 1.306566 4 C dxy 410 -1.026395 15 H s
369 0.812788 12 C s 39 -0.792734 2 C s
83 0.793074 3 C dxy 128 0.751769 5 C py
370 0.741301 12 C px 282 0.726466 9 C s
Vector 376 Occ=0.000000D+00 E= 4.004558D+00
MO Center= -1.2D+00, 1.4D+00, -7.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.949645 3 C s 97 -5.913043 4 C s
112 5.038795 4 C dxy 410 -3.955862 15 H s
83 3.338901 3 C dxy 326 2.990457 10 C dxy
126 2.909002 5 C s 369 2.921728 12 C s
155 -2.763219 6 C s 370 2.750247 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021190D+00
MO Center= -9.4D-01, -8.3D-01, -8.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.673381 10 C dyz 445 -0.644977 18 H pz
448 0.635799 18 H pz 455 0.547697 19 H pz
356 -0.544317 11 C dxz 458 -0.521800 19 H pz
142 0.510768 5 C dxz 425 0.492591 16 H pz
435 0.494030 17 H pz 438 -0.483912 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.040140D+00
MO Center= -1.3D+00, 1.1D+00, -4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.066603 2 C s 369 -3.572526 12 C s
311 2.372002 10 C s 97 2.290895 4 C s
282 -2.152518 9 C s 365 2.071723 12 C s
386 1.801935 12 C dyy 68 -1.783420 3 C s
54 1.672176 2 C dxy 184 1.663133 7 C s
Vector 379 Occ=0.000000D+00 E= 4.040390D+00
MO Center= -1.2D+00, 9.7D-01, -6.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.901347 2 C s 369 -3.314068 12 C s
97 2.366729 4 C s 282 -2.035198 9 C s
311 2.002931 10 C s 365 1.954178 12 C s
386 1.603812 12 C dyy 68 -1.582840 3 C s
430 -1.539138 17 H s 128 -1.516368 5 C py
Vector 380 Occ=0.000000D+00 E= 4.049568D+00
MO Center= -7.5D-01, -2.2D-01, -5.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.054625 11 C s 155 4.642358 6 C s
369 -4.611571 12 C s 184 -4.547562 7 C s
39 4.019273 2 C s 186 -3.377871 7 C py
97 3.219007 4 C s 370 3.230687 12 C px
311 -3.134958 10 C s 156 3.116371 6 C px
Vector 381 Occ=0.000000D+00 E= 4.065559D+00
MO Center= -8.3D-01, 5.0D-01, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.918057 6 C s 369 -6.991358 12 C s
126 -5.151462 5 C s 97 4.011949 4 C s
311 -3.896453 10 C s 140 3.783414 5 C dxx
420 -3.603677 16 H s 184 -3.423299 7 C s
39 3.014529 2 C s 370 -2.826127 12 C px
Vector 382 Occ=0.000000D+00 E= 4.103275D+00
MO Center= -5.5D-01, 4.5D-01, -3.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.777557 5 C s 39 -7.219090 2 C s
97 -7.009987 4 C s 68 5.557703 3 C s
155 -4.375123 6 C s 430 -4.315282 17 H s
122 -4.287136 5 C s 140 -4.270719 5 C dxx
157 -4.157493 6 C py 420 3.897050 16 H s
Vector 383 Occ=0.000000D+00 E= 4.123894D+00
MO Center= -8.4D-01, -1.7D-01, -5.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.785487 11 C s 450 4.006919 19 H s
354 -3.969316 11 C dxx 40 -3.940948 2 C px
370 3.899762 12 C px 371 3.905322 12 C py
311 -3.697123 10 C s 156 3.504143 6 C px
10 -3.189245 1 O s 170 3.005831 6 C dxy
Vector 384 Occ=0.000000D+00 E= 4.136741D+00
MO Center= -1.2D+00, 4.7D-01, -6.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -12.106552 10 C s 282 11.648540 9 C s
369 -10.246051 12 C s 155 9.104890 6 C s
184 -8.867976 7 C s 68 -8.405936 3 C s
340 8.229719 11 C s 97 5.950704 4 C s
39 5.210897 2 C s 307 4.382559 10 C s
Vector 385 Occ=0.000000D+00 E= 4.169460D+00
MO Center= -1.3D+00, 5.2D-01, -6.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.133058 11 C s 282 7.695705 9 C s
311 -7.376503 10 C s 68 7.036236 3 C s
126 6.137347 5 C s 184 -6.043422 7 C s
39 -5.351600 2 C s 369 -5.060603 12 C s
371 4.455684 12 C py 97 -4.196225 4 C s
Vector 386 Occ=0.000000D+00 E= 4.205330D+00
MO Center= -7.0D-01, 4.5D-01, -4.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.766948 4 C s 68 -5.284383 3 C s
93 -4.999944 4 C s 311 5.012415 10 C s
307 -3.935087 10 C s 126 -3.717170 5 C s
114 -3.218668 4 C dyy 111 -3.082481 4 C dxx
172 2.897342 6 C dyy 410 2.900327 15 H s
Vector 387 Occ=0.000000D+00 E= 4.219234D+00
MO Center= -9.1D-01, 3.0D-01, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.288740 10 C s 282 -6.483115 9 C s
340 -6.104505 11 C s 184 4.192072 7 C s
157 3.335762 6 C py 172 -3.275476 6 C dyy
126 -2.894717 5 C s 370 -2.644482 12 C px
83 -2.600130 3 C dxy 307 -2.599749 10 C s
Vector 388 Occ=0.000000D+00 E= 4.236846D+00
MO Center= -1.1D+00, -8.8D-02, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.138491 6 C s 68 -6.190963 3 C s
282 -5.641760 9 C s 126 -5.216789 5 C s
97 4.858351 4 C s 369 3.622700 12 C s
186 -3.148389 7 C py 198 -2.992853 7 C dxx
340 -2.894484 11 C s 98 -2.766937 4 C px
Vector 389 Occ=0.000000D+00 E= 4.268225D+00
MO Center= -8.3D-01, -1.2D-01, -5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.003022 7 C s 369 -5.427512 12 C s
39 5.052892 2 C s 68 -4.985030 3 C s
282 -4.385447 9 C s 354 3.942063 11 C dxx
450 -3.776204 19 H s 140 3.571521 5 C dxx
420 -3.448490 16 H s 217 3.243693 8 Br px
Vector 390 Occ=0.000000D+00 E= 4.275816D+00
MO Center= -2.2D+00, -6.1D-03, -8.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 5.076429 10 C s 186 3.002828 7 C py
283 2.976054 9 C px 41 2.921641 2 C py
315 -2.664260 10 C s 68 -2.541907 3 C s
371 2.285980 12 C py 101 2.136556 4 C s
140 1.964064 5 C dxx 184 -1.925296 7 C s
Vector 391 Occ=0.000000D+00 E= 4.290562D+00
MO Center= -1.0D+00, 1.5D+00, -5.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.833590 4 C s 369 -3.508839 12 C s
41 -3.246645 2 C py 126 -3.252985 5 C s
450 -3.146790 19 H s 184 2.997758 7 C s
370 2.831691 12 C px 420 -2.828405 16 H s
127 2.777129 5 C px 155 -2.715166 6 C s
Vector 392 Occ=0.000000D+00 E= 4.314915D+00
MO Center= -1.3D+00, 1.4D+00, -7.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.332508 3 C px 98 4.107634 4 C px
97 -4.021699 4 C s 155 -3.822275 6 C s
283 3.652862 9 C px 369 3.414671 12 C s
311 3.241403 10 C s 312 3.230698 10 C px
342 -2.844254 11 C py 41 2.731885 2 C py
Vector 393 Occ=0.000000D+00 E= 4.354420D+00
MO Center= -3.9D-01, 6.6D-01, -3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.320272 6 C s 369 -6.860291 12 C s
128 -4.861413 5 C py 157 -4.601329 6 C py
315 -3.806560 10 C s 186 -3.707081 7 C py
283 -3.633514 9 C px 83 -3.482584 3 C dxy
209 -3.465062 8 Br s 98 3.418699 4 C px
Vector 394 Occ=0.000000D+00 E= 4.367578D+00
MO Center= -1.1D+00, 6.6D-01, -6.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.498023 5 C s 41 -5.824816 2 C py
69 -4.678301 3 C px 39 -4.641427 2 C s
369 -4.620021 12 C s 98 -4.379848 4 C px
128 4.252902 5 C py 68 3.803741 3 C s
97 -3.589444 4 C s 297 3.329440 9 C dxy
Vector 395 Occ=0.000000D+00 E= 4.392013D+00
MO Center= -6.0D-01, -8.6D-02, -4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.436642 6 C px 370 7.833423 12 C px
186 -6.256683 7 C py 342 6.232054 11 C py
340 -5.541912 11 C s 39 5.242778 2 C s
312 -4.987199 10 C px 283 -4.563877 9 C px
128 4.085911 5 C py 311 4.072605 10 C s
Vector 396 Occ=0.000000D+00 E= 4.408764D+00
MO Center= -2.0D+00, -3.1D-01, -9.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 6.518757 12 C px 156 6.377344 6 C px
342 5.442770 11 C py 155 -5.266051 6 C s
371 5.014534 12 C py 126 4.885070 5 C s
157 -4.421147 6 C py 312 -3.681762 10 C px
186 -3.662962 7 C py 218 -3.415050 8 Br py
Vector 397 Occ=0.000000D+00 E= 4.419387D+00
MO Center= -1.9D-01, 2.2D-01, -3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 10.563068 12 C px 156 10.197091 6 C px
41 -6.335010 2 C py 128 5.948350 5 C py
186 -4.855823 7 C py 198 4.238230 7 C dxx
218 4.080435 8 Br py 98 -3.971607 4 C px
342 3.865254 11 C py 217 -3.786822 8 Br px
Vector 398 Occ=0.000000D+00 E= 4.450164D+00
MO Center= -3.3D-01, 6.1D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.367541 7 C s 218 5.230619 8 Br py
420 4.890823 16 H s 140 -4.836983 5 C dxx
217 4.340483 8 Br px 39 -4.161510 2 C s
410 -4.091187 15 H s 450 -4.055175 19 H s
354 3.852630 11 C dxx 180 -3.751588 7 C s
Vector 399 Occ=0.000000D+00 E= 4.464095D+00
MO Center= 2.5D+00, -9.1D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.577827 8 Br pz 216 21.186160 8 Br pz
255 -14.200711 8 Br fxxz 260 -14.243435 8 Br fyyz
262 -14.255872 8 Br fzzz 265 -10.004224 8 Br fxxz
270 -9.973468 8 Br fyyz 272 -9.958677 8 Br fzzz
222 -9.229652 8 Br pz 225 4.012034 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.586027D+00
MO Center= -3.6D-01, -5.0D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.308855 8 Br py 215 7.690092 8 Br py
340 7.045932 11 C s 384 6.756376 12 C dxy
184 -6.561984 7 C s 170 6.367463 6 C dxy
217 -5.899092 8 Br px 357 -5.645087 11 C dyy
307 5.337431 10 C s 336 -5.288718 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606355D+00
MO Center= 1.5D+00, -6.0D-01, 6.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 35.420520 8 Br py 215 19.055116 8 Br py
259 -12.558516 8 Br fyyy 261 -12.542742 8 Br fyzz
254 -12.438215 8 Br fxxy 271 -9.574598 8 Br fyzz
269 -9.515085 8 Br fyyy 264 -9.308697 8 Br fxxy
221 -8.615411 8 Br py 224 4.809439 8 Br py
Vector 402 Occ=0.000000D+00 E= 4.630154D+00
MO Center= -4.3D-01, 5.5D-01, -2.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 16.459839 8 Br py 215 8.838291 8 Br py
126 6.409862 5 C s 97 -6.264293 4 C s
259 -5.922382 8 Br fyyy 254 -5.882113 8 Br fxxy
261 -5.798663 8 Br fyzz 39 -4.850726 2 C s
271 -4.577614 8 Br fyzz 369 4.577476 12 C s
Vector 403 Occ=0.000000D+00 E= 4.640726D+00
MO Center= -7.1D-01, 2.5D-01, -4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.119165 8 Br py 39 6.716260 2 C s
169 -6.232764 6 C dxx 383 6.135524 12 C dxx
155 6.076794 6 C s 151 -5.993950 6 C s
56 -5.738957 2 C dyy 365 5.698935 12 C s
126 -5.617793 5 C s 215 5.448696 8 Br py
Vector 404 Occ=0.000000D+00 E= 4.711211D+00
MO Center= -5.6D-01, 9.7D-01, -3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.327466 6 C s 68 -5.796882 3 C s
384 -5.679082 12 C dxy 170 -5.174731 6 C dxy
97 5.074747 4 C s 83 4.827820 3 C dxy
56 -4.734882 2 C dyy 151 -4.611754 6 C s
209 -4.350435 8 Br s 143 4.215361 5 C dyy
Vector 405 Occ=0.000000D+00 E= 4.736849D+00
MO Center= -8.5D-01, 3.2D-01, -6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.509732 5 C s 68 3.274746 3 C s
170 3.290906 6 C dxy 209 -2.820547 8 Br s
218 2.615460 8 Br py 64 -2.236394 3 C s
56 2.192006 2 C dyy 143 -2.135294 5 C dyy
155 -2.114039 6 C s 217 -2.043970 8 Br px
Vector 406 Occ=0.000000D+00 E= 4.809806D+00
MO Center= 1.7D-01, -8.2D-01, -8.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.827652 8 Br px 210 -10.420133 8 Br s
214 9.637232 8 Br px 282 8.742353 9 C s
369 -7.280674 12 C s 189 6.920631 7 C px
253 -6.623796 8 Br fxxx 258 -6.429567 8 Br fxzz
256 -6.048846 8 Br fxyy 209 -5.750144 8 Br s
Vector 407 Occ=0.000000D+00 E= 4.877849D+00
MO Center= -1.4D-01, 6.4D-01, -1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.827980 8 Br px 214 9.605205 8 Br px
210 -8.461193 8 Br s 253 -6.514239 8 Br fxxx
258 -6.246226 8 Br fxzz 256 -6.177400 8 Br fxyy
209 -5.052028 8 Br s 268 -5.005314 8 Br fxzz
189 4.945498 7 C px 266 -4.727889 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.925442D+00
MO Center= -3.0D-01, -2.3D-01, -4.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.423568 8 Br px 210 -4.558204 8 Br s
214 3.425828 8 Br px 209 -3.142008 8 Br s
189 2.893653 7 C px 155 2.627420 6 C s
253 -2.611242 8 Br fxxx 258 -2.360980 8 Br fxzz
256 -2.247939 8 Br fxyy 184 -2.149804 7 C s
Vector 409 Occ=0.000000D+00 E= 5.034089D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.592534 1 O pz 217 -1.579416 8 Br px
46 -1.297380 2 C pz 5 -1.269211 1 O pz
13 -1.149731 1 O pz 376 1.116844 12 C pz
214 -0.858364 8 Br px 17 0.675202 1 O pz
75 0.605389 3 C pz 258 0.532190 8 Br fxzz
Vector 410 Occ=0.000000D+00 E= 5.038034D+00
MO Center= 1.3D+00, -1.3D+00, 5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 41.671705 8 Br px 214 22.656480 8 Br px
258 -14.024516 8 Br fxzz 256 -13.939021 8 Br fxyy
253 -13.662203 8 Br fxxx 209 12.486286 8 Br s
266 -12.055073 8 Br fxyy 268 -12.043632 8 Br fxzz
263 -11.323416 8 Br fxxx 220 -10.693984 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110297D+00
MO Center= -7.8D-01, 2.1D+00, -5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.415444 8 Br px 214 4.565896 8 Br px
256 -2.923093 8 Br fxyy 258 -2.769686 8 Br fxzz
189 2.746641 7 C px 253 -2.721678 8 Br fxxx
210 -2.570152 8 Br s 268 -2.446279 8 Br fxzz
155 2.378509 6 C s 112 2.325273 4 C dxy
Vector 412 Occ=0.000000D+00 E= 5.145133D+00
MO Center= -8.0D-01, -6.6D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.310132 8 Br px 214 10.530098 8 Br px
209 10.301242 8 Br s 258 -6.431477 8 Br fxzz
256 -6.367919 8 Br fxyy 253 -6.118346 8 Br fxxx
266 -5.851556 8 Br fxyy 268 -5.748404 8 Br fxzz
263 -5.683181 8 Br fxxx 220 -5.072403 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.215780D+00
MO Center= 2.5D-01, 2.0D+00, -1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.274144 5 C dxx 114 -3.984673 4 C dyy
410 3.987291 15 H s 112 -3.782118 4 C dxy
83 -3.183445 3 C dxy 122 3.053396 5 C s
93 -2.869067 4 C s 420 -2.802868 16 H s
369 2.500612 12 C s 400 -2.432505 14 H s
Vector 414 Occ=0.000000D+00 E= 5.226880D+00
MO Center= -1.1D+00, -3.8D-01, -7.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 3.071608 9 C dxy 328 3.080866 10 C dyy
354 -3.022293 11 C dxx 430 2.792573 17 H s
307 2.689423 10 C s 217 2.629192 8 Br px
157 2.444811 6 C py 39 2.290199 2 C s
450 2.281722 19 H s 153 2.216992 6 C py
Vector 415 Occ=0.000000D+00 E= 5.234179D+00
MO Center= -7.2D-01, -9.4D-01, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.931527 8 Br px 209 7.430312 8 Br s
214 7.059712 8 Br px 256 -4.179685 8 Br fxyy
258 -4.127950 8 Br fxzz 184 4.105691 7 C s
440 -4.066152 18 H s 253 -3.862544 8 Br fxxx
326 3.857581 10 C dxy 266 -3.784070 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.317315D+00
MO Center= -8.3D-01, 3.8D-01, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.901935 12 C s 155 4.562596 6 C s
169 -4.128410 6 C dxx 383 4.075976 12 C dxx
209 -3.393606 8 Br s 54 -3.122852 2 C dxy
152 3.095106 6 C px 172 3.088550 6 C dyy
366 3.035066 12 C px 141 -2.908496 5 C dxy
Vector 417 Occ=0.000000D+00 E= 5.372885D+00
MO Center= -8.2D-01, 1.3D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.020219 6 C dxy 384 6.851458 12 C dxy
39 -4.962366 2 C s 126 4.333231 5 C s
184 -4.188205 7 C s 340 3.746505 11 C s
68 3.215269 3 C s 97 -3.163262 4 C s
182 2.833046 7 C py 338 -2.736841 11 C py
Vector 418 Occ=0.000000D+00 E= 5.787297D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.411338 12 C py 39 -4.856454 2 C s
369 4.816208 12 C s 40 -4.617115 2 C px
340 4.452196 11 C s 68 4.031250 3 C s
384 3.561257 12 C dxy 155 -3.187991 6 C s
157 -3.011283 6 C py 170 2.771745 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.210520D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 -4.248487 12 C px 155 4.036848 6 C s
68 -3.631507 3 C s 384 -2.968547 12 C dxy
83 2.868882 3 C dxy 156 -2.650788 6 C px
56 -2.619349 2 C dyy 41 2.604211 2 C py
369 -2.528720 12 C s 97 2.179365 4 C s
Vector 420 Occ=0.000000D+00 E= 6.882690D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.989009 1 O dyz 28 -1.219726 1 O dyz
57 0.540061 2 C dyz 84 0.284407 3 C dxz
398 0.263471 13 H pz 13 -0.245048 1 O pz
387 0.237340 12 C dyz 370 0.190293 12 C px
55 -0.186673 2 C dxz 41 -0.169222 2 C py
Vector 421 Occ=0.000000D+00 E= 6.947081D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.005818 1 O dxz 26 -1.344069 1 O dxz
55 -0.795076 2 C dxz 13 -0.332457 1 O pz
387 0.313437 12 C dyz 385 0.310626 12 C dxz
86 -0.291904 3 C dyz 84 0.202935 3 C dxz
358 0.196737 11 C dyz 57 -0.163242 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.282579D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.746545 1 O s 369 -3.213940 12 C s
54 2.794305 2 C dxy 12 2.350852 1 O py
390 -2.034256 13 H s 340 1.935241 11 C s
386 1.827488 12 C dyy 35 -1.801639 2 C s
365 1.606309 12 C s 155 1.410142 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400158D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.863020 1 O s 68 -4.647045 3 C s
155 4.165683 6 C s 40 3.977321 2 C px
369 -3.285259 12 C s 35 -2.805551 2 C s
39 2.507659 2 C s 97 2.454961 4 C s
370 -2.443542 12 C px 64 2.386167 3 C s
Vector 424 Occ=0.000000D+00 E= 7.511431D+00
MO Center= -3.7D+00, 1.4D+00, -1.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.289922 3 C s 11 -2.493760 1 O px
40 -2.315220 2 C px 41 -2.222956 2 C py
390 -1.967587 13 H s 44 -1.876223 2 C px
370 1.881885 12 C px 53 1.769886 2 C dxx
14 -1.544434 1 O s 155 -1.514275 6 C s
Vector 425 Occ=0.000000D+00 E= 8.567980D+00
MO Center= -8.7D-01, 1.9D-01, -5.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 2.679030 12 C s 209 2.628203 8 Br s
151 2.581333 6 C s 278 2.497874 9 C s
336 2.486371 11 C s 64 2.410273 3 C s
307 2.280389 10 C s 122 2.204720 5 C s
93 1.976262 4 C s 39 1.960487 2 C s
Vector 426 Occ=0.000000D+00 E= 8.624935D+00
MO Center= -8.6D-01, 4.7D-01, -5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.412800 3 C s 278 -3.123270 9 C s
93 3.053953 4 C s 307 -2.869792 10 C s
39 2.408370 2 C s 97 2.218311 4 C s
122 2.137317 5 C s 336 -2.073895 11 C s
68 2.006867 3 C s 184 -1.990107 7 C s
Vector 427 Occ=0.000000D+00 E= 8.675321D+00
MO Center= -8.0D-01, 3.5D-01, -4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.103664 2 C s 151 -2.916327 6 C s
184 -2.909134 7 C s 180 -2.729433 7 C s
35 2.703157 2 C s 122 -2.671510 5 C s
336 2.483191 11 C s 365 2.215967 12 C s
340 1.940667 11 C s 126 -1.799512 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734295D+00
MO Center= -8.4D-01, 3.0D-01, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 3.906363 12 C s 151 3.672959 6 C s
93 -2.636095 4 C s 307 -2.517982 10 C s
369 2.407010 12 C s 278 -2.204236 9 C s
311 -2.057297 10 C s 155 1.994632 6 C s
97 -1.979158 4 C s 64 -1.891283 3 C s
Vector 429 Occ=0.000000D+00 E= 8.756187D+00
MO Center= -8.2D-01, 2.5D-01, -5.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.816488 5 C s 180 2.804097 7 C s
336 -2.794352 11 C s 35 2.687604 2 C s
278 2.230238 9 C s 184 2.092716 7 C s
64 2.073606 3 C s 39 2.041190 2 C s
68 1.832069 3 C s 97 -1.797256 4 C s
Vector 430 Occ=0.000000D+00 E= 8.908226D+00
MO Center= -8.9D-01, 4.7D-01, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.371334 2 C s 126 3.939919 5 C s
340 -3.750566 11 C s 184 -3.691170 7 C s
68 -3.081726 3 C s 122 2.720292 5 C s
282 2.683527 9 C s 336 -2.580076 11 C s
35 2.465269 2 C s 180 -2.075985 7 C s
Vector 431 Occ=0.000000D+00 E= 8.929295D+00
MO Center= -8.4D-01, 3.1D-01, -5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.733341 10 C s 369 5.143632 12 C s
155 -4.988495 6 C s 101 -4.083842 4 C s
97 3.937269 4 C s 311 -3.952820 10 C s
130 -3.726356 5 C s 282 3.498275 9 C s
68 -3.306398 3 C s 72 2.776580 3 C s
Vector 432 Occ=0.000000D+00 E= 8.970005D+00
MO Center= -8.5D-01, 1.5D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.352491 7 C s 39 4.683090 2 C s
340 4.236464 11 C s 126 3.723542 5 C s
155 -3.359489 6 C s 68 -3.306299 3 C s
282 -3.278018 9 C s 369 -3.208985 12 C s
336 2.300576 11 C s 180 2.039706 7 C s
Vector 433 Occ=0.000000D+00 E= 8.999524D+00
MO Center= -7.7D-01, 3.0D-01, -5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 5.248107 10 C s 97 5.184674 4 C s
282 -4.963385 9 C s 68 -4.728810 3 C s
126 -3.096711 5 C s 184 2.973658 7 C s
340 -2.951238 11 C s 39 2.768163 2 C s
93 2.400618 4 C s 307 2.348378 10 C s
Vector 434 Occ=0.000000D+00 E= 9.113822D+00
MO Center= -7.7D-01, 3.2D-01, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.180370 6 C s 369 -8.866164 12 C s
184 -6.639203 7 C s 39 6.274052 2 C s
126 -6.266293 5 C s 340 5.806363 11 C s
68 -5.558508 3 C s 97 5.397531 4 C s
311 -5.198713 10 C s 282 5.078243 9 C s
Vector 435 Occ=0.000000D+00 E= 1.022328D+01
MO Center= 2.3D+00, -8.9D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.507608 8 Br s 206 38.882262 8 Br s
209 33.515327 8 Br s 208 -20.130295 8 Br s
241 -18.003406 8 Br dxx 244 -17.204004 8 Br dyy
246 -17.118177 8 Br dzz 238 -13.473111 8 Br dyy
240 -13.507580 8 Br dzz 235 -13.006834 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781656D+01
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.575834 1 O s 10 7.065060 1 O s
18 -3.332068 1 O dxx 23 -3.330503 1 O dzz
21 -3.307169 1 O dyy 39 3.026331 2 C s
14 -2.906153 1 O s 27 -2.845124 1 O dyy
24 -2.829400 1 O dxx 29 -2.837592 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454239D+01
MO Center= -8.6D-01, 1.8D-01, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.154601 7 C s 311 2.851418 10 C s
39 2.629298 2 C s 336 2.580727 11 C s
278 2.416636 9 C s 122 2.276784 5 C s
64 2.186812 3 C s 307 2.033362 10 C s
97 1.965343 4 C s 369 1.944703 12 C s
Vector 438 Occ=0.000000D+00 E= 3.528717D+01
MO Center= -8.1D-01, 5.0D-01, -6.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.782214 4 C s 93 3.368423 4 C s
311 -3.106469 10 C s 307 -3.080363 10 C s
64 2.973523 3 C s 278 -2.843294 9 C s
89 -2.477877 4 C s 303 2.204924 10 C s
122 2.025929 5 C s 68 2.001304 3 C s
Vector 439 Occ=0.000000D+00 E= 3.584666D+01
MO Center= -1.0D+00, 2.5D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.478439 12 C s 282 5.225534 9 C s
39 -4.538783 2 C s 315 4.515030 10 C s
340 -3.982962 11 C s 97 3.745383 4 C s
155 -3.382568 6 C s 101 -3.108034 4 C s
278 2.986436 9 C s 130 -2.949500 5 C s
Vector 440 Occ=0.000000D+00 E= 3.587909D+01
MO Center= -5.6D-01, 8.5D-01, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.798707 5 C s 184 5.209366 7 C s
68 -5.097694 3 C s 155 -5.086820 6 C s
39 4.261749 2 C s 311 -3.285354 10 C s
122 3.045372 5 C s 118 -2.775583 5 C s
101 -2.518913 4 C s 140 -2.317193 5 C dxx
Vector 441 Occ=0.000000D+00 E= 3.596522D+01
MO Center= -9.1D-01, 2.3D-01, -6.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.804068 9 C s 68 4.589998 3 C s
311 -4.543834 10 C s 97 -3.731558 4 C s
64 3.080823 3 C s 278 2.933321 9 C s
307 -2.894671 10 C s 93 -2.481901 4 C s
60 -2.445707 3 C s 274 -2.355732 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618028D+01
MO Center= -1.2D+00, -3.6D-02, -6.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.260750 11 C s 97 3.891872 4 C s
315 3.894778 10 C s 336 3.868023 11 C s
126 -3.844505 5 C s 311 -3.844139 10 C s
332 -2.917505 11 C s 184 2.724160 7 C s
101 -2.608921 4 C s 122 -2.506650 5 C s
Vector 443 Occ=0.000000D+00 E= 3.629063D+01
MO Center= -1.0D+00, 5.5D-01, -4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.622525 7 C s 39 4.284853 2 C s
151 -3.947536 6 C s 35 3.716154 2 C s
365 3.451637 12 C s 282 3.044401 9 C s
31 -2.614344 2 C s 315 2.462610 10 C s
147 2.383278 6 C s 361 -2.237417 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648804D+01
MO Center= -7.5D-01, 2.4D-01, -4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.445032 6 C s 365 4.406005 12 C s
147 -2.778394 6 C s 361 -2.707387 12 C s
369 2.489620 12 C s 278 -2.197723 9 C s
169 -2.160118 6 C dxx 155 2.015154 6 C s
383 -1.979840 12 C dxx 93 -1.931751 4 C s
Vector 445 Occ=0.000000D+00 E= 3.666890D+01
MO Center= -2.0D-01, -1.2D-01, -2.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.778189 7 C s 371 3.816874 12 C py
157 -3.702251 6 C py 198 -3.478680 7 C dxx
176 -3.417689 7 C s 122 -3.334975 5 C s
184 3.129413 7 C s 170 3.013190 6 C dxy
336 -2.780654 11 C s 35 2.657493 2 C s
Vector 446 Occ=0.000000D+00 E= 3.710134D+01
MO Center= -9.5D-01, 4.8D-01, -5.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.461486 2 C s 184 -5.344585 7 C s
369 -5.108114 12 C s 155 4.959737 6 C s
340 4.434283 11 C s 126 -3.671254 5 C s
282 3.390622 9 C s 35 3.352088 2 C s
311 -3.278835 10 C s 68 -3.203307 3 C s
Vector 447 Occ=0.000000D+00 E= 6.778692D+01
MO Center= -3.7D+00, 1.4D+00, -1.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.270692 1 O s 6 5.239754 1 O s
2 -4.394801 1 O s 39 3.377684 2 C s
14 -3.186318 1 O s 1 2.724866 1 O s
68 -2.711433 3 C s 24 -2.657301 1 O dxx
27 -2.646915 1 O dyy 29 -2.628108 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823253D+01
MO Center= 2.5D+00, -9.2D-01, 1.2D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.045504 8 Br s 229 -16.001283 8 Br dxx
232 -15.995364 8 Br dyy 234 -15.995130 8 Br dzz
205 15.449499 8 Br s 208 13.255621 8 Br s
207 5.792195 8 Br s 238 -4.164875 8 Br dyy
240 -4.166345 8 Br dzz 235 -4.127462 8 Br dxx
center of mass
--------------
x = 0.28282926 y = -0.08208123 z = 0.00841191
moments of inertia (a.u.)
------------------
1859.922572383926 1088.706654698027 -152.170283474054
1088.706654698027 3428.665417230812 43.750724962730
-152.170283474054 43.750724962730 5274.225185053192
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.771322 -0.180422 -0.180422 -0.410478
1 0 1 0 0.600391 -1.380015 -1.380015 3.360421
1 0 0 1 -0.029857 0.337639 0.337639 -0.705136
2 2 0 0 -56.944998 -866.856218 -866.856218 1676.767438
2 1 1 0 -3.314618 256.237492 256.237492 -515.789602
2 1 0 1 0.139815 -36.645420 -36.645420 73.430656
2 0 2 0 -50.784629 -529.682486 -529.682486 1008.580342
2 0 1 1 0.033545 9.977655 9.977655 -19.921765
2 0 0 2 -64.551257 -34.001017 -34.001017 3.450777
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.855272 2.603905 -0.223137 -0.003634 0.002566 0.000062
2 C -4.278904 2.820349 -0.163450 -0.001215 -0.007147 -0.000075
3 C -3.051296 5.118677 -0.139561 0.004440 0.001900 0.000216
4 C -0.399910 5.209437 -0.068873 -0.003594 0.004136 -0.000244
5 C 1.015671 3.031968 -0.005310 0.002388 -0.007209 0.000233
6 C -0.191937 0.652241 -0.034409 -0.000990 -0.001686 -0.000080
7 C 1.131623 -1.672358 0.017475 0.005482 0.007672 0.000363
8 Br 4.732122 -1.733575 0.231391 -0.002310 0.000057 0.000275
9 C -0.112560 -3.953604 -0.072856 -0.004987 -0.001617 -0.000214
10 C -2.761975 -4.025399 -0.194654 0.004321 -0.003289 0.000067
11 C -4.141289 -1.825434 -0.208687 -0.001915 0.005501 0.000159
12 C -2.899057 0.531578 -0.133140 -0.002254 0.003405 -0.000038
13 H -7.578820 4.259143 -0.185756 0.003539 -0.004858 0.000201
14 H -4.132114 6.856130 -0.183336 0.000329 -0.000053 -0.000113
15 H 0.555098 7.013943 -0.065893 0.001179 -0.001199 -0.000170
16 H 3.050033 3.159728 0.051516 0.000744 0.002003 -0.000142
17 H 0.957219 -5.690721 -0.050230 0.000025 0.000187 -0.000199
18 H -3.727829 -5.822132 -0.274751 -0.001024 0.001135 -0.000232
19 H -6.178371 -1.896503 -0.289477 -0.000524 -0.001503 -0.000069
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.28 | 458.05 |
----------------------------------------
| WALL | 0.27 | 458.30 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -3034.88496771 -4.4D-03 0.00611 0.00135 0.04430 0.15414 9352.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36852 0.00028
2 Stretch 1 13 0.95615 -0.00586
3 Stretch 2 3 1.37890 0.00441
4 Stretch 2 12 1.41434 -0.00611
5 Stretch 3 4 1.40437 -0.00165
6 Stretch 3 14 1.08305 -0.00022
7 Stretch 4 5 1.37477 0.00159
8 Stretch 4 15 1.08039 -0.00051
9 Stretch 5 6 1.41225 -0.00229
10 Stretch 5 16 1.07908 0.00086
11 Stretch 6 7 1.41581 -0.00437
12 Stretch 6 12 1.43492 0.00180
13 Stretch 7 8 1.90894 -0.00229
14 Stretch 7 9 1.37588 0.00352
15 Stretch 9 10 1.40401 -0.00215
16 Stretch 9 17 1.07964 -0.00015
17 Stretch 10 11 1.37408 0.00154
18 Stretch 10 18 1.08029 -0.00051
19 Stretch 11 12 1.41047 -0.00194
20 Stretch 11 19 1.07948 0.00058
21 Bend 1 2 3 122.91330 0.00119
22 Bend 1 2 12 116.28994 -0.00068
23 Bend 2 1 13 108.77089 -0.00125
24 Bend 2 3 4 120.07160 -0.00002
25 Bend 2 3 14 119.98549 0.00014
26 Bend 2 12 6 118.53695 0.00103
27 Bend 2 12 11 121.08669 -0.00144
28 Bend 3 2 12 120.79657 -0.00051
29 Bend 3 4 5 121.08855 -0.00083
30 Bend 3 4 15 119.84078 0.00128
31 Bend 4 3 14 119.94240 -0.00013
32 Bend 4 5 6 120.03658 -0.00080
33 Bend 4 5 16 119.45717 -0.00065
34 Bend 5 4 15 119.07064 -0.00045
35 Bend 5 6 7 123.41437 -0.00206
36 Bend 5 6 12 119.46067 0.00113
37 Bend 6 5 16 120.50441 0.00146
38 Bend 6 7 8 120.64051 0.00038
39 Bend 6 7 9 121.66276 -0.00081
40 Bend 6 12 11 120.37582 0.00041
41 Bend 7 6 12 117.12431 0.00093
42 Bend 7 9 10 120.21064 0.00030
43 Bend 7 9 17 119.71865 -0.00021
44 Bend 8 7 9 117.69621 0.00043
45 Bend 9 10 11 120.51468 -0.00025
46 Bend 9 10 18 119.87208 0.00091
47 Bend 10 9 17 120.07070 -0.00009
48 Bend 10 11 12 120.09860 -0.00059
49 Bend 10 11 19 120.07608 -0.00051
50 Bend 11 10 18 119.61315 -0.00065
51 Bend 12 11 19 119.82419 0.00110
52 Torsion 1 2 3 4 179.77580 -0.00005
53 Torsion 1 2 3 14 -0.48287 -0.00010
54 Torsion 1 2 12 6 -179.13221 0.00014
55 Torsion 1 2 12 11 1.13470 0.00014
56 Torsion 2 3 4 5 -0.44024 -0.00009
57 Torsion 2 3 4 15 179.49742 -0.00008
58 Torsion 2 12 6 5 -0.85630 -0.00012
59 Torsion 2 12 6 7 179.42505 -0.00011
60 Torsion 2 12 11 10 179.56106 -0.00006
61 Torsion 2 12 11 19 -0.05327 0.00004
62 Torsion 3 2 1 13 -1.93236 -0.00012
63 Torsion 3 2 12 6 1.02301 0.00012
64 Torsion 3 2 12 11 -178.71008 0.00012
65 Torsion 3 4 5 6 0.59571 0.00010
66 Torsion 3 4 5 16 -179.89481 0.00001
67 Torsion 4 3 2 12 -0.38997 -0.00003
68 Torsion 4 5 6 7 179.76261 -0.00003
69 Torsion 4 5 6 12 0.06260 -0.00002
70 Torsion 5 4 3 14 179.81832 -0.00004
71 Torsion 5 6 7 8 1.81130 0.00021
72 Torsion 5 6 7 9 -178.45606 0.00017
73 Torsion 5 6 12 11 178.87876 -0.00013
74 Torsion 6 5 4 15 -179.34243 0.00009
75 Torsion 6 7 9 10 -0.64930 -0.00009
76 Torsion 6 7 9 17 179.33397 -0.00011
77 Torsion 6 12 11 10 -0.16714 -0.00006
78 Torsion 6 12 11 19 -179.78148 0.00004
79 Torsion 7 6 5 16 0.25833 0.00007
80 Torsion 7 6 12 11 -0.83990 -0.00011
81 Torsion 7 9 10 11 -0.41940 -0.00007
82 Torsion 7 9 10 18 179.68984 -0.00005
83 Torsion 8 7 6 12 -178.48217 0.00020
84 Torsion 8 7 9 10 179.09090 -0.00013
85 Torsion 8 7 9 17 -0.92583 -0.00015
86 Torsion 9 7 6 12 1.25047 0.00016
87 Torsion 9 10 11 12 0.81483 0.00012
88 Torsion 9 10 11 19 -179.57181 0.00003
89 Torsion 11 10 9 17 179.59739 -0.00004
90 Torsion 12 2 1 13 178.22646 -0.00014
91 Torsion 12 2 3 14 179.35135 -0.00008
92 Torsion 12 6 5 16 -179.44169 0.00008
93 Torsion 12 11 10 18 -179.29413 0.00010
94 Torsion 14 3 4 15 -0.24402 -0.00003
95 Torsion 15 4 5 16 0.16706 -0.00000
96 Torsion 17 9 10 18 -0.29337 -0.00003
97 Torsion 18 10 11 19 0.31923 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41014E-07
Largest S eigenvalue : 9.86360E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.11D-07 3.91D-07 8.00D-07 1.85D-06 2.28D-06 3.30D-06 7.88D-06
8.36D-06 9.86D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 9353.6
Time prior to 1st pass: 9353.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8851766796 -3.94D+03 1.13D-04 1.48D-03 9532.3
d= 0,ls=0.0,diis 2 -3034.8853268443 -1.50D-04 2.90D-05 1.55D-04 9710.9
d= 0,ls=0.0,diis 3 -3034.8853149652 1.19D-05 1.82D-05 2.57D-04 9889.3
d= 0,ls=0.0,diis 4 -3034.8853421803 -2.72D-05 4.10D-06 8.07D-06 10067.9
d= 0,ls=0.0,diis 5 -3034.8853430518 -8.71D-07 1.39D-06 1.40D-06 10246.5
Total DFT energy = -3034.885343051806
One electron energy = -6001.239156253290
Coulomb energy = 2219.961429087524
Exchange-Corr. energy = -156.901372855545
Nuclear repulsion energy = 903.293756969506
Numeric. integr. density = 110.000009329577
Total iterative time = 892.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828849D+02
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251669D+01
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973492 8 Br s 206 -0.051401 8 Br s
209 -0.047554 8 Br s 229 0.026715 8 Br dxx
232 0.026675 8 Br dyy 234 0.026678 8 Br dzz
207 -0.025839 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633396D+01
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.997775 8 Br px 213 0.058298 8 Br pz
212 -0.046800 8 Br py
Vector 4 Occ=2.000000D+00 E=-5.633053D+01
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.998354 8 Br pz 211 -0.058849 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633036D+01
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999095 8 Br py 211 0.046053 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917647D+01
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463213 1 O s
10 0.040273 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025464D+01
MO Center= -2.3D+00, 1.5D+00, -8.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565291 2 C s 31 0.452604 2 C s
39 0.045807 2 C s 35 0.039375 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023862D+01
MO Center= 6.0D-01, -8.9D-01, 6.8D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565285 7 C s 176 0.452526 7 C s
184 0.044262 7 C s 180 0.036491 7 C s
198 -0.029282 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020698D+01
MO Center= -1.0D-01, 3.4D-01, -1.9D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564823 6 C s 147 0.452120 6 C s
151 0.043568 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020121D+01
MO Center= -1.5D+00, 2.8D-01, -7.1D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564752 12 C s 361 0.452058 12 C s
365 0.042961 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019288D+01
MO Center= -6.1D-02, -2.1D+00, -3.8D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564041 9 C s 274 0.451818 9 C s
282 0.041321 9 C s 278 0.039876 9 C s
302 0.035241 10 C s 303 0.028322 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019001D+01
MO Center= -2.3D-01, 2.8D+00, -3.4D-02, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.561791 4 C s 89 0.450101 4 C s
59 0.058743 3 C s 97 0.047496 4 C s
60 0.047148 3 C s 93 0.036317 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018878D+01
MO Center= -1.5D+00, -2.1D+00, -1.0D-01, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.554487 10 C s 303 0.444238 10 C s
331 0.103457 11 C s 332 0.082956 11 C s
311 0.050855 10 C s 307 0.036180 10 C s
273 -0.035017 9 C s 274 -0.027940 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018751D+01
MO Center= -1.6D+00, 2.7D+00, -7.3D-02, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562073 3 C s 60 0.450188 3 C s
88 -0.058792 4 C s 89 -0.047014 4 C s
68 0.041591 3 C s 64 0.040877 3 C s
155 0.027396 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018689D+01
MO Center= -2.2D+00, -1.0D+00, -1.1D-01, r^2= 9.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.555519 11 C s 332 0.444895 11 C s
302 -0.103495 10 C s 303 -0.082819 10 C s
336 0.040950 11 C s 340 0.035542 11 C s
184 0.028288 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017961D+01
MO Center= 5.3D-01, 1.6D+00, -2.3D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564858 5 C s 118 0.452346 5 C s
122 0.043236 5 C s 126 0.031256 5 C s
184 0.030158 7 C s 39 0.029691 2 C s
157 0.028604 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701479D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943144 8 Br s 208 0.063577 8 Br s
209 -0.025691 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530320D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.028113 8 Br px 217 0.108451 8 Br px
216 0.059805 8 Br pz 210 -0.053555 8 Br s
215 -0.046320 8 Br py 189 0.044553 7 C px
256 -0.038473 8 Br fxyy 258 -0.038540 8 Br fxzz
253 -0.036260 8 Br fxxx 223 0.034078 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.519200D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.005683 8 Br pz 219 0.065239 8 Br pz
214 -0.059123 8 Br px 222 0.035947 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.518786D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013099 8 Br py 218 0.077364 8 Br py
214 0.044749 8 Br px 221 0.032178 8 Br py
259 -0.028179 8 Br fyyy 261 -0.028131 8 Br fyzz
254 -0.026689 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645304D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.958729 8 Br dxx 234 -0.492185 8 Br dzz
232 -0.466983 8 Br dyy 231 0.168350 8 Br dxz
230 -0.119513 8 Br dxy 235 0.082545 8 Br dxx
240 -0.044730 8 Br dzz 238 -0.042584 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.642134D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.661431 8 Br dxz 237 0.143659 8 Br dxz
229 -0.097414 8 Br dxx 234 0.096614 8 Br dzz
233 -0.076192 8 Br dyz
Vector 23 Occ=2.000000D+00 E=-2.641826D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.665505 8 Br dxy 236 0.144454 8 Br dxy
233 0.095761 8 Br dyz 232 -0.072410 8 Br dyy
229 0.068132 8 Br dxx 231 0.032746 8 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.632925D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.835885 8 Br dyy 234 -0.819771 8 Br dzz
233 -0.222450 8 Br dyz 230 0.089348 8 Br dxy
231 0.083555 8 Br dxz 238 0.071477 8 Br dyy
240 -0.069938 8 Br dzz
Vector 25 Occ=2.000000D+00 E=-2.632924D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.655900 8 Br dyz 239 0.141284 8 Br dyz
232 0.114783 8 Br dyy 234 -0.107754 8 Br dzz
231 0.086455 8 Br dxz 230 -0.085800 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.081679D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506267 1 O s 10 0.357779 1 O s
2 -0.172234 1 O s 35 0.139276 2 C s
39 0.126315 2 C s 1 -0.111617 1 O s
155 0.100998 6 C s 40 0.088275 2 C px
389 0.087932 13 H s 68 -0.082861 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951597D-01
MO Center= -5.3D-01, -5.0D-02, -3.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.235702 6 C s 365 0.204293 12 C s
180 0.200745 7 C s 278 0.154586 9 C s
336 0.140696 11 C s 122 0.133701 5 C s
307 0.130958 10 C s 207 0.117175 8 Br s
93 0.103622 4 C s 35 0.102841 2 C s
Vector 28 Occ=2.000000D+00 E=-8.441152D-01
MO Center= -4.7D-01, 6.4D-01, -3.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.209690 4 C s 64 0.207877 3 C s
278 -0.182184 9 C s 180 -0.178033 7 C s
207 -0.176057 8 Br s 35 0.164798 2 C s
122 0.146127 5 C s 307 -0.131355 10 C s
209 -0.126165 8 Br s 68 0.087764 3 C s
Vector 29 Occ=2.000000D+00 E=-8.147994D-01
MO Center= 8.3D-02, -6.4D-01, -7.9D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.358494 8 Br s 209 0.258931 8 Br s
336 -0.230234 11 C s 307 -0.178948 10 C s
365 -0.160759 12 C s 180 0.145163 7 C s
208 0.134337 8 Br s 122 0.125637 5 C s
340 -0.086201 11 C s 332 0.085472 11 C s
Vector 30 Occ=2.000000D+00 E=-7.623570D-01
MO Center= -8.2D-01, 1.7D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.230326 12 C s 278 -0.221690 9 C s
93 -0.206517 4 C s 307 -0.201215 10 C s
64 -0.170350 3 C s 151 0.146601 6 C s
207 0.123432 8 Br s 209 0.087532 8 Br s
282 -0.086699 9 C s 361 -0.085620 12 C s
Vector 31 Occ=2.000000D+00 E=-7.604078D-01
MO Center= -1.7D-01, 8.0D-01, -1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.311708 8 Br s 35 0.221448 2 C s
151 -0.221619 6 C s 122 -0.218974 5 C s
209 0.214298 8 Br s 64 0.186674 3 C s
208 0.122502 8 Br s 6 -0.103610 1 O s
126 -0.083881 5 C s 147 0.083316 6 C s
Vector 32 Occ=2.000000D+00 E=-7.223508D-01
MO Center= -4.0D-01, -2.2D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265170 8 Br s 336 0.231933 11 C s
209 0.190035 8 Br s 180 -0.177905 7 C s
278 -0.168481 9 C s 122 0.156778 5 C s
35 -0.145675 2 C s 93 0.138896 4 C s
307 0.130903 10 C s 208 0.104541 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.526862D-01
MO Center= -1.3D+00, 7.5D-01, -6.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211975 3 C s 278 -0.188523 9 C s
122 -0.156187 5 C s 35 -0.145659 2 C s
68 0.125021 3 C s 151 0.120946 6 C s
7 -0.112217 1 O px 37 0.112043 2 C py
336 0.108642 11 C s 8 0.094299 1 O py
Vector 34 Occ=2.000000D+00 E=-6.358609D-01
MO Center= -8.3D-01, 3.5D-01, -5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.232785 4 C s 307 -0.230447 10 C s
35 -0.123645 2 C s 180 0.116865 7 C s
365 0.114409 12 C s 151 -0.113155 6 C s
122 -0.110240 5 C s 338 0.096583 11 C py
124 0.094777 5 C py 336 0.092191 11 C s
Vector 35 Occ=2.000000D+00 E=-6.057510D-01
MO Center= -1.4D+00, 3.8D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.183772 7 C s 365 -0.181647 12 C s
7 0.171462 1 O px 207 -0.138005 8 Br s
152 0.134183 6 C px 336 0.131939 11 C s
11 0.128252 1 O px 3 0.117379 1 O px
36 -0.110337 2 C px 278 -0.095666 9 C s
Vector 36 Occ=2.000000D+00 E=-5.591376D-01
MO Center= -1.2D+00, 5.3D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162727 11 C s 122 0.148321 5 C s
307 -0.137328 10 C s 93 -0.127673 4 C s
7 -0.120186 1 O px 8 0.110750 1 O py
182 -0.109712 7 C py 151 -0.106509 6 C s
279 0.105752 9 C px 390 0.093586 13 H s
Vector 37 Occ=2.000000D+00 E=-5.266557D-01
MO Center= -1.1D+00, 2.0D-01, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.121913 11 C px 65 0.117811 3 C px
367 0.114945 12 C py 450 0.100866 19 H s
94 -0.100072 4 C px 308 -0.099464 10 C px
180 0.098184 7 C s 420 -0.090967 16 H s
207 -0.090304 8 Br s 333 -0.088374 11 C px
Vector 38 Occ=2.000000D+00 E=-5.198328D-01
MO Center= -9.3D-01, 5.8D-01, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153765 3 C py 280 -0.135587 9 C py
400 0.132729 14 H s 35 -0.128693 2 C s
124 -0.122324 5 C py 180 -0.118419 7 C s
430 0.111633 17 H s 62 0.110284 3 C py
338 0.109072 11 C py 64 0.108036 3 C s
Vector 39 Occ=2.000000D+00 E=-4.926839D-01
MO Center= -7.6D-01, 7.0D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140626 5 C px 7 -0.120392 1 O px
36 0.113332 2 C px 153 -0.112312 6 C py
309 -0.106406 10 C py 95 0.101430 4 C py
119 0.101115 5 C px 182 0.101496 7 C py
420 0.098519 16 H s 366 -0.096511 12 C px
Vector 40 Occ=2.000000D+00 E=-4.690041D-01
MO Center= -1.0D+00, 1.2D-01, -6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.139761 9 C px 308 -0.134865 10 C px
366 0.133337 12 C px 94 0.126161 4 C px
152 -0.126112 6 C px 65 -0.105798 3 C px
7 0.103834 1 O px 275 0.097752 9 C px
304 -0.093903 10 C px 430 0.093326 17 H s
Vector 41 Occ=2.000000D+00 E=-4.481869D-01
MO Center= -9.9D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.155824 7 C py 66 -0.140136 3 C py
280 -0.139395 9 C py 367 -0.120104 12 C py
37 0.116571 2 C py 338 0.111953 11 C py
178 0.111364 7 C py 400 -0.110467 14 H s
62 -0.099236 3 C py 276 -0.098704 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360047D-01
MO Center= -2.1D+00, 1.1D+00, -8.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239333 1 O pz 13 0.209008 1 O pz
38 0.194811 2 C pz 5 0.163610 1 O pz
368 0.135588 12 C pz 34 0.126576 2 C pz
42 0.107742 2 C pz 67 0.101840 3 C pz
154 0.100707 6 C pz 364 0.085816 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.289087D-01
MO Center= -5.1D-01, -5.1D-01, -2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191269 11 C px 181 0.175901 7 C px
220 -0.174669 8 Br px 217 -0.157653 8 Br px
450 -0.136721 19 H s 333 0.132977 11 C px
177 0.116601 7 C px 449 -0.115361 19 H s
184 0.106505 7 C s 207 -0.106113 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.212859D-01
MO Center= -9.1D-01, 8.2D-01, -6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195776 4 C py 309 0.161269 10 C py
124 -0.156952 5 C py 91 0.138029 4 C py
410 0.120696 15 H s 99 0.118838 4 C py
305 0.113096 10 C py 120 -0.112318 5 C py
338 -0.106426 11 C py 409 0.106795 15 H s
Vector 45 Occ=2.000000D+00 E=-4.066342D-01
MO Center= -1.2D+00, 3.3D-01, -6.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178097 1 O py 10 -0.159003 1 O s
123 -0.142907 5 C px 12 0.141021 1 O py
4 0.125105 1 O py 6 -0.122453 1 O s
280 0.120026 9 C py 430 -0.113045 17 H s
420 -0.101906 16 H s 119 -0.100852 5 C px
Vector 46 Occ=2.000000D+00 E=-3.929795D-01
MO Center= -9.5D-01, -9.2D-02, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.216851 1 O pz 13 0.191339 1 O pz
183 -0.174898 7 C pz 5 0.148190 1 O pz
154 -0.140238 6 C pz 281 -0.130119 9 C pz
179 -0.112029 7 C pz 187 -0.111202 7 C pz
219 -0.100977 8 Br pz 310 -0.097842 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.877101D-01
MO Center= -8.5D-01, 7.2D-01, -3.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.169018 4 C px 65 0.163466 3 C px
8 0.146774 1 O py 12 0.122637 1 O py
90 -0.117156 4 C px 61 0.115689 3 C px
220 0.111978 8 Br px 123 0.110086 5 C px
181 -0.108403 7 C px 7 0.107686 1 O px
Vector 48 Occ=2.000000D+00 E=-3.593956D-01
MO Center= -7.8D-01, 2.8D-01, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.165883 2 C py 41 0.126081 2 C py
153 0.123805 6 C py 182 -0.123645 7 C py
338 0.122536 11 C py 95 0.119780 4 C py
367 -0.119677 12 C py 33 0.115000 2 C py
66 -0.112415 3 C py 124 -0.112643 5 C py
Vector 49 Occ=2.000000D+00 E=-3.513280D-01
MO Center= -5.8D-01, 5.5D-03, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.149756 6 C px 366 -0.136894 12 C px
220 0.134090 8 Br px 337 0.125276 11 C px
217 0.119871 8 Br px 148 0.106060 6 C px
279 0.106012 9 C px 308 -0.103413 10 C px
450 -0.101759 19 H s 362 -0.096174 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392440D-01
MO Center= -7.5D-01, 1.1D+00, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192012 4 C pz 9 -0.168406 1 O pz
125 0.163119 5 C pz 13 -0.154907 1 O pz
67 0.141196 3 C pz 100 0.139952 4 C pz
92 0.124798 4 C pz 129 0.116285 5 C pz
5 -0.115482 1 O pz 281 -0.114703 9 C pz
Vector 51 Occ=2.000000D+00 E=-3.218909D-01
MO Center= 2.8D-01, -8.1D-01, 5.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.295574 8 Br pz 222 0.227213 8 Br pz
339 -0.173237 11 C pz 225 0.166732 8 Br pz
310 -0.138991 10 C pz 343 -0.128951 11 C pz
368 -0.121642 12 C pz 335 -0.113565 11 C pz
314 -0.105225 10 C pz 183 0.102257 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.929390D-01
MO Center= 2.3D+00, -8.7D-01, 1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.416948 8 Br py 221 0.342554 8 Br py
224 0.269781 8 Br py 215 -0.095089 8 Br py
186 -0.076748 7 C py 199 0.061488 7 C dxy
264 0.060449 8 Br fxxy 279 0.058990 9 C px
269 0.058372 8 Br fyyy 123 -0.057716 5 C px
Vector 53 Occ=2.000000D+00 E=-2.662514D-01
MO Center= -4.1D-02, 2.6D-01, -5.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.258646 8 Br pz 222 0.197728 8 Br pz
225 0.178568 8 Br pz 154 -0.168737 6 C pz
67 0.147201 3 C pz 9 -0.145505 1 O pz
13 -0.138118 1 O pz 158 -0.125880 6 C pz
71 0.121541 3 C pz 183 -0.115915 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.637764D-01
MO Center= -7.2D-01, 5.1D-03, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.207535 12 C pz 281 0.191493 9 C pz
372 -0.162516 12 C pz 285 0.160249 9 C pz
96 0.150240 4 C pz 310 0.139264 10 C pz
364 -0.135523 12 C pz 154 -0.132396 6 C pz
67 0.126339 3 C pz 277 0.126638 9 C pz
Vector 55 Occ=2.000000D+00 E=-2.196850D-01
MO Center= -8.0D-01, 5.6D-01, -4.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180155 5 C pz 129 0.166502 5 C pz
38 -0.163454 2 C pz 183 -0.153984 7 C pz
42 -0.149676 2 C pz 339 0.141306 11 C pz
13 0.138961 1 O pz 9 0.137224 1 O pz
67 -0.132525 3 C pz 187 -0.129650 7 C pz
Vector 56 Occ=0.000000D+00 E=-5.739460D-02
MO Center= -8.1D-01, 3.8D-02, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339427 7 C pz 347 0.310823 11 C pz
187 0.262158 7 C pz 343 0.246825 11 C pz
42 -0.243491 2 C pz 289 -0.209568 9 C pz
183 0.202331 7 C pz 129 -0.193636 5 C pz
339 0.188291 11 C pz 133 -0.186951 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.464196D-02
MO Center= -8.2D-01, 3.4D-01, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.420273 12 C pz 162 -0.381885 6 C pz
104 0.356477 4 C pz 75 -0.345616 3 C pz
318 -0.316964 10 C pz 289 0.294935 9 C pz
100 0.256111 4 C pz 314 -0.252294 10 C pz
158 -0.249472 6 C pz 372 0.243340 12 C pz
Vector 58 Occ=0.000000D+00 E=-1.991481D-02
MO Center= -3.0D+00, 2.2D+00, -8.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.726860 14 H s 74 -1.154974 3 C py
392 1.030282 13 H s 452 0.787908 19 H s
44 0.750910 2 C px 160 0.729442 6 C px
159 -0.702350 6 C s 374 -0.638520 12 C px
344 -0.596194 11 C s 43 -0.590231 2 C s
Vector 59 Occ=0.000000D+00 E=-1.307050D-02
MO Center= 1.4D+00, -7.7D-02, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.809106 8 Br s 189 -1.180791 7 C px
402 -1.013724 14 H s 226 -0.881907 8 Br px
422 -0.797448 16 H s 161 0.742085 6 C py
188 -0.731311 7 C s 442 0.656023 18 H s
74 0.617126 3 C py 375 0.598773 12 C py
Vector 60 Occ=0.000000D+00 E=-1.075007D-04
MO Center= -1.1D-01, -2.0D+00, -5.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.572372 7 C px 210 -3.086673 8 Br s
315 -2.496273 10 C s 442 2.379064 18 H s
432 2.169660 17 H s 287 -2.041442 9 C px
317 1.691768 10 C py 422 1.664803 16 H s
72 -1.503551 3 C s 188 1.316073 7 C s
Vector 61 Occ=0.000000D+00 E= 4.222577D-03
MO Center= -8.9D-01, 2.6D+00, -6.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.066854 15 H s 103 -1.877984 4 C py
402 1.470827 14 H s 452 -1.365181 19 H s
44 -1.313182 2 C px 102 -1.311834 4 C px
375 -1.317107 12 C py 442 -1.230827 18 H s
392 -1.001337 13 H s 161 -0.930982 6 C py
Vector 62 Occ=0.000000D+00 E= 1.616434D-02
MO Center= -6.5D-01, 5.7D-01, -4.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.763750 6 C pz 133 0.755499 5 C pz
191 0.647769 7 C pz 46 0.361429 2 C pz
42 0.345255 2 C pz 347 0.338052 11 C pz
104 -0.324847 4 C pz 289 -0.314188 9 C pz
129 0.281573 5 C pz 158 -0.250949 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.120518D-02
MO Center= -7.6D-01, -1.6D+00, -6.6D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.853966 17 H s 288 2.876342 9 C py
442 -2.688505 18 H s 210 -2.426067 8 Br s
287 -2.335881 9 C px 452 -2.291284 19 H s
412 -2.120346 15 H s 189 2.079011 7 C px
317 -2.075348 10 C py 101 1.932024 4 C s
Vector 64 Occ=0.000000D+00 E= 2.435566D-02
MO Center= -6.1D-01, 9.4D-01, -4.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.749351 16 H s 402 -3.710644 14 H s
131 -3.402658 5 C px 345 3.304652 11 C px
452 3.237316 19 H s 374 -2.292119 12 C px
74 2.179868 3 C py 442 -1.917287 18 H s
73 -1.880951 3 C px 160 1.811370 6 C px
Vector 65 Occ=0.000000D+00 E= 4.060022D-02
MO Center= -5.9D-01, 1.1D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.647027 14 H s 74 -2.662262 3 C py
101 2.383093 4 C s 210 2.240293 8 Br s
412 -1.827508 15 H s 392 -1.750679 13 H s
345 1.445041 11 C px 442 -1.440830 18 H s
44 -1.372740 2 C px 130 1.329254 5 C s
Vector 66 Occ=0.000000D+00 E= 4.230920D-02
MO Center= 2.5D-01, -2.9D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.690876 12 C pz 162 -1.343331 6 C pz
191 1.215600 7 C pz 347 -1.085638 11 C pz
228 -1.003893 8 Br pz 46 -0.879978 2 C pz
289 -0.876581 9 C pz 219 0.525057 8 Br pz
225 0.464735 8 Br pz 318 0.426872 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.845591D-02
MO Center= -4.8D-01, -1.2D+00, -4.8D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.920867 19 H s 210 4.706528 8 Br s
442 4.483234 18 H s 189 -3.208840 7 C px
345 -3.212148 11 C px 130 -3.107269 5 C s
317 3.108305 10 C py 422 3.081876 16 H s
131 -2.921292 5 C px 315 2.669876 10 C s
Vector 68 Occ=0.000000D+00 E= 5.194743D-02
MO Center= 5.1D-01, 7.5D-01, 2.5D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.246367 15 H s 210 4.821615 8 Br s
402 -4.397166 14 H s 189 -4.327950 7 C px
432 3.823837 17 H s 103 -3.641121 4 C py
422 -3.460128 16 H s 74 2.532582 3 C py
442 -2.459477 18 H s 131 2.018101 5 C px
Vector 69 Occ=0.000000D+00 E= 6.326669D-02
MO Center= -1.1D-01, 6.3D-01, -2.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.736785 12 C pz 228 1.248672 8 Br pz
347 -1.232417 11 C pz 46 -0.979390 2 C pz
75 -0.777579 3 C pz 191 -0.737148 7 C pz
318 0.722623 10 C pz 104 0.514919 4 C pz
219 -0.481336 8 Br pz 225 -0.468023 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.666219D-02
MO Center= -6.9D-01, 1.5D-01, -6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.456278 10 C pz 104 1.423855 4 C pz
289 -1.335530 9 C pz 191 1.314705 7 C pz
75 -1.166314 3 C pz 46 1.155638 2 C pz
162 -0.471791 6 C pz 228 -0.426229 8 Br pz
376 -0.415542 12 C pz 347 -0.349325 11 C pz
Vector 71 Occ=0.000000D+00 E= 6.910763D-02
MO Center= -7.7D-01, 3.9D-01, 2.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.256742 6 C pz 376 -4.058867 12 C pz
191 -2.703683 7 C pz 46 2.558324 2 C pz
133 -1.863424 5 C pz 75 -1.674930 3 C pz
347 1.670958 11 C pz 289 1.566662 9 C pz
210 0.823649 8 Br s 189 -0.595068 7 C px
Vector 72 Occ=0.000000D+00 E= 7.324909D-02
MO Center= -3.4D-02, 3.2D-01, -2.9D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.317042 8 Br s 189 -5.766180 7 C px
44 4.291792 2 C px 188 -4.297754 7 C s
102 3.376598 4 C px 315 3.043829 10 C s
373 -2.985146 12 C s 412 -2.989559 15 H s
226 -2.754265 8 Br px 130 -2.689243 5 C s
Vector 73 Occ=0.000000D+00 E= 7.831719D-02
MO Center= 1.0D-01, -2.3D-01, 1.1D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.079887 7 C px 315 -5.033701 10 C s
442 4.548496 18 H s 402 -4.019479 14 H s
317 3.761632 10 C py 412 3.749547 15 H s
188 3.512167 7 C s 287 -3.344112 9 C px
74 2.890338 3 C py 373 2.827756 12 C s
Vector 74 Occ=0.000000D+00 E= 8.631140D-02
MO Center= -5.5D-01, 7.3D-01, 1.8D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.343877 10 C s 101 -6.520417 4 C s
210 -6.504911 8 Br s 189 5.719774 7 C px
73 5.090542 3 C px 344 4.272563 11 C s
130 -4.139213 5 C s 422 -3.677557 16 H s
316 2.348478 10 C px 72 2.303055 3 C s
Vector 75 Occ=0.000000D+00 E= 9.057475D-02
MO Center= -1.9D+00, 1.5D+00, -3.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.642404 7 C px 160 -5.425668 6 C px
44 -5.347038 2 C px 210 -4.991294 8 Br s
374 4.934613 12 C px 402 -4.213358 14 H s
74 4.142144 3 C py 161 3.588064 6 C py
422 -3.326892 16 H s 344 3.139026 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003741D-01
MO Center= 2.6D-01, -1.7D-01, -8.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.157166 10 C s 210 -7.975291 8 Br s
130 -7.160239 5 C s 101 -6.671288 4 C s
102 5.050861 4 C px 422 4.785172 16 H s
344 4.260208 11 C s 412 -4.198631 15 H s
373 -3.994737 12 C s 72 3.728952 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041936D-01
MO Center= -3.5D-01, -7.9D-01, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.876164 12 C pz 162 3.580744 6 C pz
46 2.843244 2 C pz 133 -2.067601 5 C pz
347 2.074695 11 C pz 75 -1.549118 3 C pz
191 -1.537914 7 C pz 228 1.107837 8 Br pz
318 -1.092746 10 C pz 104 0.927876 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.091027D-01
MO Center= -8.9D-01, 3.9D+00, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.492115 15 H s 402 5.731160 14 H s
103 -5.377998 4 C py 74 -4.285077 3 C py
375 -4.131673 12 C py 161 -3.780821 6 C py
102 -3.456741 4 C px 315 -3.301758 10 C s
72 -3.041185 3 C s 44 -2.841895 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111355D-01
MO Center= -1.4D+00, -2.7D+00, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.344441 10 C s 189 8.182044 7 C px
317 6.769053 10 C py 442 6.793112 18 H s
287 -6.085708 9 C px 210 -5.608553 8 Br s
72 -4.525189 3 C s 432 4.391760 17 H s
344 -3.584846 11 C s 346 -3.133006 11 C py
Vector 80 Occ=0.000000D+00 E= 1.115803D-01
MO Center= -2.7D-01, 4.2D-01, 2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 6.017648 10 C s 189 -3.767839 7 C px
287 3.751451 9 C px 72 3.247099 3 C s
210 2.776685 8 Br s 344 2.551919 11 C s
101 -2.349588 4 C s 130 -2.315745 5 C s
73 2.167885 3 C px 162 -2.154155 6 C pz
Vector 81 Occ=0.000000D+00 E= 1.155986D-01
MO Center= -3.0D-01, 1.0D-01, 1.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.879912 10 C s 101 -14.387641 4 C s
130 -11.160731 5 C s 73 11.075856 3 C px
287 8.906775 9 C px 72 8.780455 3 C s
344 7.887438 11 C s 210 7.730391 8 Br s
188 -7.594778 7 C s 373 -6.946944 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245832D-01
MO Center= -7.6D-01, 2.5D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.880725 12 C pz 104 1.769488 4 C pz
347 1.499866 11 C pz 191 -1.276403 7 C pz
133 -0.767776 5 C pz 75 -0.683808 3 C pz
162 0.650190 6 C pz 374 0.520284 12 C px
228 0.479535 8 Br pz 131 0.450843 5 C px
Vector 83 Occ=0.000000D+00 E= 1.302326D-01
MO Center= -1.5D+00, -1.5D+00, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 9.994754 17 H s 288 9.114272 9 C py
345 -9.012574 11 C px 452 -8.643967 19 H s
103 5.122902 4 C py 161 4.822817 6 C py
287 -4.228767 9 C px 131 4.109995 5 C px
412 -3.488179 15 H s 130 3.414569 5 C s
Vector 84 Occ=0.000000D+00 E= 1.320989D-01
MO Center= -6.9D-01, 2.4D-01, -9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.374100 4 C pz 75 -2.877948 3 C pz
318 -2.878338 10 C pz 345 -2.843943 11 C px
162 2.772214 6 C pz 133 -2.713170 5 C pz
287 -2.347956 9 C px 452 -2.343998 19 H s
288 2.317242 9 C py 289 2.151852 9 C pz
Vector 85 Occ=0.000000D+00 E= 1.350543D-01
MO Center= -7.1D-01, -7.5D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.991594 7 C px 210 -5.790499 8 Br s
374 5.713797 12 C px 345 -5.242017 11 C px
160 -4.832379 6 C px 316 4.738785 10 C px
344 4.737659 11 C s 402 4.650124 14 H s
44 -4.181900 2 C px 287 -3.711085 9 C px
Vector 86 Occ=0.000000D+00 E= 1.370546D-01
MO Center= 8.3D-02, 2.1D+00, 4.2D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.127674 16 H s 74 7.802675 3 C py
402 -6.981408 14 H s 131 -6.445433 5 C px
130 -4.720007 5 C s 189 -4.582870 7 C px
374 -4.019965 12 C px 103 -3.842047 4 C py
101 -3.418671 4 C s 210 3.358014 8 Br s
Vector 87 Occ=0.000000D+00 E= 1.505507D-01
MO Center= -1.1D+00, 5.8D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.378010 2 C pz 376 -4.285351 12 C pz
75 -2.834644 3 C pz 289 2.404898 9 C pz
191 -1.822683 7 C pz 162 1.209136 6 C pz
44 -1.196693 2 C px 318 -1.129356 10 C pz
102 -1.103182 4 C px 131 1.101599 5 C px
Vector 88 Occ=0.000000D+00 E= 1.519173D-01
MO Center= -1.1D+00, 1.1D+00, -9.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.649074 8 Br s 432 4.045481 17 H s
44 3.964522 2 C px 412 3.464014 15 H s
422 -3.205688 16 H s 73 -3.138867 3 C px
402 -2.745881 14 H s 103 -2.433016 4 C py
374 -2.207236 12 C px 288 2.180100 9 C py
Vector 89 Occ=0.000000D+00 E= 1.536609D-01
MO Center= 8.4D-02, 1.3D+00, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.364139 10 C s 412 -6.462515 15 H s
422 5.682649 16 H s 130 -5.577279 5 C s
103 5.135980 4 C py 131 -4.914293 5 C px
102 4.583900 4 C px 344 3.592492 11 C s
101 -3.186603 4 C s 72 2.972865 3 C s
Vector 90 Occ=0.000000D+00 E= 1.591015D-01
MO Center= -9.5D-01, -8.5D-01, -9.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.367014 5 C s 315 -10.366930 10 C s
442 -9.985536 18 H s 101 9.238330 4 C s
317 -9.236141 10 C py 432 7.723706 17 H s
422 -7.652811 16 H s 102 -7.603199 4 C px
287 -7.418392 9 C px 452 6.491660 19 H s
Vector 91 Occ=0.000000D+00 E= 1.699327D-01
MO Center= -6.7D-01, 1.2D+00, -3.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.953033 4 C s 422 10.526495 16 H s
103 9.287169 4 C py 131 -8.793093 5 C px
412 -8.442939 15 H s 315 -7.670070 10 C s
345 7.601276 11 C px 74 -7.366764 3 C py
72 -7.185586 3 C s 344 -6.501819 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738072D-01
MO Center= -8.0D-01, -5.3D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.203897 8 Br s 347 3.989853 11 C pz
376 -3.594565 12 C pz 191 2.814981 7 C pz
318 -2.545403 10 C pz 189 -2.314720 7 C px
374 -1.545650 12 C px 44 1.381836 2 C px
131 -1.387151 5 C px 75 1.319759 3 C pz
Vector 93 Occ=0.000000D+00 E= 1.766865D-01
MO Center= -1.3D-01, -9.6D-01, 3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.641152 8 Br s 317 4.939541 10 C py
189 -4.787430 7 C px 288 -4.094910 9 C py
442 3.927456 18 H s 452 -3.931747 19 H s
374 -3.833454 12 C px 345 -3.582595 11 C px
287 -3.333014 9 C px 188 -3.250318 7 C s
Vector 94 Occ=0.000000D+00 E= 1.852737D-01
MO Center= -4.8D-01, 4.7D-01, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.726876 10 C s 101 -14.983522 4 C s
72 12.391264 3 C s 130 -12.413374 5 C s
287 10.543912 9 C px 373 -9.456222 12 C s
73 8.803389 3 C px 188 -8.631124 7 C s
102 8.228334 4 C px 344 7.957367 11 C s
Vector 95 Occ=0.000000D+00 E= 1.865424D-01
MO Center= -9.1D-01, -3.6D-01, -6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.616952 10 C s 288 10.105029 9 C py
161 9.759830 6 C py 346 9.255937 11 C py
188 -8.797325 7 C s 74 -8.586030 3 C py
375 -8.203181 12 C py 317 -8.002863 10 C py
103 7.836009 4 C py 45 7.053035 2 C py
Vector 96 Occ=0.000000D+00 E= 1.932512D-01
MO Center= -1.6D-01, 6.8D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 4.671190 10 C s 210 4.304233 8 Br s
104 4.167252 4 C pz 189 -4.098255 7 C px
133 -4.011259 5 C pz 75 -3.962931 3 C pz
46 3.593516 2 C pz 72 3.086341 3 C s
188 -3.074496 7 C s 130 -2.886142 5 C s
Vector 97 Occ=0.000000D+00 E= 1.944769D-01
MO Center= -6.5D-01, 8.8D-01, 7.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.935169 8 Br s 189 -14.458501 7 C px
44 11.436176 2 C px 188 -7.271175 7 C s
72 6.750798 3 C s 374 -6.058980 12 C px
102 5.902513 4 C px 130 -5.657408 5 C s
315 5.589524 10 C s 74 5.465892 3 C py
Vector 98 Occ=0.000000D+00 E= 2.020752D-01
MO Center= -8.5D-01, -5.3D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.834188 7 C pz 289 -4.910260 9 C pz
318 4.293269 10 C pz 46 4.044824 2 C pz
75 -3.039248 3 C pz 347 -2.930222 11 C pz
104 2.651849 4 C pz 133 -2.264485 5 C pz
376 -2.168286 12 C pz 189 1.343675 7 C px
Vector 99 Occ=0.000000D+00 E= 2.088776D-01
MO Center= 3.1D-01, -1.4D-01, 7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.001499 7 C px 315 -13.633251 10 C s
210 -13.516896 8 Br s 188 9.952475 7 C s
130 9.158548 5 C s 373 9.030564 12 C s
72 -8.209504 3 C s 102 -8.119683 4 C px
287 -7.735242 9 C px 101 7.137959 4 C s
Vector 100 Occ=0.000000D+00 E= 2.201935D-01
MO Center= 1.0D-01, 6.0D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -10.179166 8 Br s 162 9.725651 6 C pz
376 -7.161993 12 C pz 189 6.238010 7 C px
161 5.014126 6 C py 191 -4.857018 7 C pz
133 -4.769941 5 C pz 73 -4.458157 3 C px
103 4.324048 4 C py 44 4.294137 2 C px
Vector 101 Occ=0.000000D+00 E= 2.212285D-01
MO Center= 3.8D-01, 3.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.553840 6 C pz 376 -10.480842 12 C pz
191 -8.672691 7 C pz 133 -6.603906 5 C pz
210 6.613322 8 Br s 73 4.468188 3 C px
347 4.122588 11 C pz 130 -4.082276 5 C s
289 4.088044 9 C pz 101 -3.833339 4 C s
Vector 102 Occ=0.000000D+00 E= 2.250915D-01
MO Center= 1.0D-01, 2.3D-01, -8.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.924585 10 C s 101 -22.094568 4 C s
130 -19.573987 5 C s 344 16.484408 11 C s
72 16.391760 3 C s 287 12.910659 9 C px
346 10.198678 11 C py 190 10.055711 7 C py
73 9.867051 3 C px 373 -9.676400 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267063D-01
MO Center= 1.9D-01, 2.0D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.576087 6 C pz 376 -8.549967 12 C pz
315 7.018999 10 C s 191 -5.960351 7 C pz
101 -4.818877 4 C s 130 -4.211176 5 C s
347 3.632364 11 C pz 72 3.466075 3 C s
344 3.103387 11 C s 287 2.622373 9 C px
Vector 104 Occ=0.000000D+00 E= 2.326474D-01
MO Center= -4.4D-01, 3.3D-02, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.093239 10 C s 101 -26.549670 4 C s
130 -22.928745 5 C s 72 19.045895 3 C s
190 14.886173 7 C py 344 14.788872 11 C s
373 -13.581044 12 C s 73 13.508738 3 C px
287 13.026146 9 C px 188 -11.370840 7 C s
Vector 105 Occ=0.000000D+00 E= 2.372776D-01
MO Center= -3.8D-01, 1.2D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.257739 10 C s 374 9.768396 12 C px
101 -9.672347 4 C s 160 -8.146712 6 C px
344 7.818300 11 C s 189 7.115717 7 C px
73 6.772179 3 C px 131 6.791631 5 C px
159 5.653070 6 C s 130 -4.989556 5 C s
Vector 106 Occ=0.000000D+00 E= 2.424641D-01
MO Center= -6.1D-01, 6.7D-01, -7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -17.463998 10 C s 101 16.665824 4 C s
189 -15.386897 7 C px 130 12.137299 5 C s
210 9.442589 8 Br s 375 -9.245786 12 C py
344 -8.236701 11 C s 316 -6.406354 10 C px
72 -5.984291 3 C s 73 -5.434671 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449683D-01
MO Center= -1.2D+00, -5.5D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.332085 10 C s 189 8.524497 7 C px
317 7.535878 10 C py 287 -7.003043 9 C px
375 6.674565 12 C py 130 5.757750 5 C s
346 -5.720193 11 C py 345 5.656767 11 C px
422 -5.326358 16 H s 344 -5.118911 11 C s
Vector 108 Occ=0.000000D+00 E= 2.580313D-01
MO Center= -9.3D-01, 6.4D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.079478 10 C s 101 -15.829795 4 C s
161 13.756676 6 C py 130 -10.170736 5 C s
188 -10.053967 7 C s 72 9.985431 3 C s
344 9.217896 11 C s 288 9.025831 9 C py
373 -8.184559 12 C s 287 7.124335 9 C px
Vector 109 Occ=0.000000D+00 E= 2.612576D-01
MO Center= -6.2D-01, 3.4D-01, -6.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.247212 10 C s 189 -16.804160 7 C px
130 -15.985139 5 C s 72 14.492273 3 C s
101 -14.240215 4 C s 287 14.082110 9 C px
160 12.312865 6 C px 373 -12.234026 12 C s
73 9.855504 3 C px 374 -9.562637 12 C px
Vector 110 Occ=0.000000D+00 E= 2.642081D-01
MO Center= 4.8D-01, -5.2D-02, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.085098 10 C s 130 9.218364 5 C s
189 8.908835 7 C px 160 -8.272126 6 C px
72 -7.821940 3 C s 287 -7.739426 9 C px
101 7.218599 4 C s 374 6.737413 12 C px
373 6.577501 12 C s 73 -5.851140 3 C px
Vector 111 Occ=0.000000D+00 E= 2.775173D-01
MO Center= -2.3D-01, -1.3D-01, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.600845 10 C s 344 15.593372 11 C s
101 -15.129537 4 C s 161 15.034665 6 C py
287 12.597241 9 C px 45 12.123586 2 C py
346 11.730931 11 C py 188 -11.070467 7 C s
73 11.001131 3 C px 131 10.776388 5 C px
Vector 112 Occ=0.000000D+00 E= 2.824635D-01
MO Center= -1.6D+00, 7.7D-01, -9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.706371 2 C pz 376 -6.573245 12 C pz
75 -3.090324 3 C pz 374 2.576904 12 C px
44 -2.441811 2 C px 17 -2.413418 1 O pz
347 2.274442 11 C pz 73 2.185232 3 C px
160 -2.185904 6 C px 189 2.087961 7 C px
Vector 113 Occ=0.000000D+00 E= 2.839544D-01
MO Center= -1.4D+00, 8.3D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -9.903982 12 C px 44 9.266052 2 C px
189 -8.979801 7 C px 160 8.823899 6 C px
73 -8.230615 3 C px 39 5.753892 2 C s
101 5.706986 4 C s 315 -4.663372 10 C s
132 -4.246394 5 C py 286 3.963696 9 C s
Vector 114 Occ=0.000000D+00 E= 2.918926D-01
MO Center= -1.3D+00, -4.8D-02, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.984754 4 C s 315 -16.456366 10 C s
130 11.211966 5 C s 344 -10.910882 11 C s
189 -10.504373 7 C px 103 10.165047 4 C py
74 -9.949903 3 C py 72 -9.475559 3 C s
316 -8.198029 10 C px 73 -7.493016 3 C px
Vector 115 Occ=0.000000D+00 E= 2.980247D-01
MO Center= -4.0D-01, 7.5D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.171519 10 C s 101 -16.176857 4 C s
130 -15.615365 5 C s 375 10.486414 12 C py
102 10.315044 4 C px 344 9.137107 11 C s
73 8.972943 3 C px 190 8.767916 7 C py
72 7.469956 3 C s 316 7.343643 10 C px
Vector 116 Occ=0.000000D+00 E= 3.030168D-01
MO Center= -4.4D-01, -1.7D-01, -2.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.114655 2 C px 375 9.497525 12 C py
189 -8.975408 7 C px 345 -8.441121 11 C px
374 -7.885706 12 C px 160 7.774271 6 C px
102 7.344378 4 C px 103 7.140950 4 C py
130 -6.784228 5 C s 317 6.788878 10 C py
Vector 117 Occ=0.000000D+00 E= 3.152129D-01
MO Center= -7.7D-02, -2.6D-01, -3.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 28.543841 10 C s 130 -20.609079 5 C s
287 17.602143 9 C px 101 -17.168976 4 C s
72 16.630717 3 C s 102 15.396442 4 C px
373 -12.645768 12 C s 131 -12.028820 5 C px
190 11.970371 7 C py 188 -11.278468 7 C s
Vector 118 Occ=0.000000D+00 E= 3.155240D-01
MO Center= -2.1D-01, 9.6D-01, -1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 14.985627 10 C s 74 -12.453960 3 C py
103 9.185946 4 C py 317 -8.463147 10 C py
402 8.120361 14 H s 288 7.832818 9 C py
346 7.494206 11 C py 210 6.900243 8 Br s
45 6.665166 2 C py 287 6.616131 9 C px
Vector 119 Occ=0.000000D+00 E= 3.242809D-01
MO Center= -1.5D+00, -6.2D-01, -9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.914204 10 C s 101 -17.624356 4 C s
130 -14.896753 5 C s 317 14.784857 10 C py
344 14.461770 11 C s 73 14.178802 3 C px
316 13.039211 10 C px 442 11.619639 18 H s
374 10.508504 12 C px 45 10.241712 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266164D-01
MO Center= -1.2D+00, -4.0D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.237645 4 C s 210 -8.539269 8 Br s
130 7.633236 5 C s 103 7.582460 4 C py
14 -7.479597 1 O s 317 -7.491657 10 C py
190 -6.852880 7 C py 72 -6.633394 3 C s
288 6.471205 9 C py 74 -6.412287 3 C py
Vector 121 Occ=0.000000D+00 E= 3.294295D-01
MO Center= 1.1D+00, -6.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.517637 4 C s 225 4.199165 8 Br pz
315 -4.038882 10 C s 191 -4.000396 7 C pz
130 3.842726 5 C s 317 -3.513494 10 C py
219 2.938944 8 Br pz 190 -2.855262 7 C py
72 -2.648514 3 C s 46 -2.619605 2 C pz
Vector 122 Occ=0.000000D+00 E= 3.399481D-01
MO Center= -1.4D-01, 6.7D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.846612 6 C py 190 -9.011745 7 C py
103 8.179754 4 C py 288 7.962694 9 C py
130 6.985821 5 C s 101 6.804379 4 C s
132 -6.476180 5 C py 282 -6.410107 9 C s
72 -6.008985 3 C s 432 5.520532 17 H s
Vector 123 Occ=0.000000D+00 E= 3.489582D-01
MO Center= 4.6D-01, -4.1D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 10.066335 7 C px 374 7.697494 12 C px
160 -7.612674 6 C px 184 -5.952761 7 C s
344 4.984831 11 C s 188 4.836805 7 C s
210 -4.816371 8 Br s 159 4.731468 6 C s
44 -4.588267 2 C px 14 -4.529861 1 O s
Vector 124 Occ=0.000000D+00 E= 3.612474D-01
MO Center= -2.2D-01, 4.9D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.640709 7 C px 317 8.425447 10 C py
375 8.449486 12 C py 14 -7.751671 1 O s
188 7.540880 7 C s 346 -7.349202 11 C py
422 -7.205724 16 H s 126 7.143400 5 C s
160 -6.786392 6 C px 374 6.803149 12 C px
Vector 125 Occ=0.000000D+00 E= 3.656870D-01
MO Center= -6.5D-01, 2.3D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.428846 10 C s 131 -6.650673 5 C px
422 6.404389 16 H s 375 -5.669728 12 C py
374 5.223095 12 C px 344 5.111259 11 C s
161 4.901165 6 C py 45 4.836079 2 C py
44 -4.430663 2 C px 189 3.919979 7 C px
Vector 126 Occ=0.000000D+00 E= 3.783662D-01
MO Center= -1.2D+00, 3.6D-01, -7.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.477410 8 Br s 189 14.261307 7 C px
103 10.795518 4 C py 14 9.808906 1 O s
101 9.326665 4 C s 375 -9.367057 12 C py
315 -7.791715 10 C s 345 7.650827 11 C px
44 7.597263 2 C px 130 7.521942 5 C s
Vector 127 Occ=0.000000D+00 E= 3.942851D-01
MO Center= -7.3D-01, -2.9D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.090631 7 C px 210 -19.868719 8 Br s
374 10.310621 12 C px 44 -9.689210 2 C px
160 -8.556429 6 C px 188 8.299556 7 C s
102 -7.450865 4 C px 72 -7.035163 3 C s
311 -6.863098 10 C s 16 -5.537863 1 O py
Vector 128 Occ=0.000000D+00 E= 4.102037D-01
MO Center= -4.8D-01, 5.1D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.328402 7 C px 44 -8.934110 2 C px
210 -8.198045 8 Br s 374 7.881025 12 C px
160 -7.603893 6 C px 14 -5.482370 1 O s
373 4.259027 12 C s 188 4.026515 7 C s
159 3.829976 6 C s 131 3.640451 5 C px
Vector 129 Occ=0.000000D+00 E= 4.251107D-01
MO Center= -6.2D-01, -6.0D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 8.455489 12 C px 155 -7.679040 6 C s
160 -7.503488 6 C px 131 6.062131 5 C px
344 5.858552 11 C s 369 -5.866372 12 C s
14 5.517317 1 O s 345 -5.144425 11 C px
375 -4.650447 12 C py 422 -4.330079 16 H s
Vector 130 Occ=0.000000D+00 E= 4.305298D-01
MO Center= -7.1D-01, 9.8D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.772634 10 C s 101 -12.867442 4 C s
130 -9.445455 5 C s 375 8.798210 12 C py
72 8.587168 3 C s 344 8.233361 11 C s
155 -7.378822 6 C s 190 6.643216 7 C py
102 6.528127 4 C px 126 -6.441469 5 C s
Vector 131 Occ=0.000000D+00 E= 4.337093D-01
MO Center= -6.9D-01, -2.0D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.101240 8 Br s 315 -7.206750 10 C s
288 -6.900593 9 C py 97 5.117222 4 C s
14 -4.993869 1 O s 161 -4.942249 6 C py
189 -4.691369 7 C px 391 4.570602 13 H s
101 4.475397 4 C s 282 4.420314 9 C s
Vector 132 Occ=0.000000D+00 E= 4.481473D-01
MO Center= -9.1D-02, 6.2D-01, 2.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.845685 8 Br s 189 -13.895455 7 C px
188 -8.281378 7 C s 155 6.959909 6 C s
374 -6.225348 12 C px 72 5.849104 3 C s
315 5.763002 10 C s 373 -5.776374 12 C s
68 -5.045992 3 C s 44 4.969830 2 C px
Vector 133 Occ=0.000000D+00 E= 4.645036D-01
MO Center= -9.0D-01, 9.0D-01, -8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.008954 2 C px 39 -7.720609 2 C s
14 6.598797 1 O s 315 -5.515238 10 C s
73 -5.201238 3 C px 184 5.145235 7 C s
131 -4.959423 5 C px 189 4.798626 7 C px
374 -4.662968 12 C px 287 -4.208048 9 C px
Vector 134 Occ=0.000000D+00 E= 4.722867D-01
MO Center= -3.9D-01, 4.6D-01, -8.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.798716 6 C px 369 3.456074 12 C s
374 -3.135256 12 C px 191 -2.675012 7 C pz
162 2.647316 6 C pz 189 -2.340277 7 C px
223 2.109008 8 Br px 210 -2.034949 8 Br s
161 -1.917062 6 C py 14 -1.860671 1 O s
Vector 135 Occ=0.000000D+00 E= 4.742611D-01
MO Center= -5.5D-01, -2.4D-01, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.223582 12 C s 160 8.223974 6 C px
189 -5.813993 7 C px 287 5.224517 9 C px
282 -5.126995 9 C s 68 4.974759 3 C s
374 -4.942094 12 C px 131 -4.572885 5 C px
14 -4.452356 1 O s 315 4.269327 10 C s
Vector 136 Occ=0.000000D+00 E= 4.757848D-01
MO Center= -1.1D+00, 1.7D-01, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.893487 10 C s 374 7.464170 12 C px
344 7.361705 11 C s 101 -7.097541 4 C s
73 6.023441 3 C px 155 -6.025944 6 C s
161 5.864712 6 C py 160 -5.809217 6 C px
130 -4.923340 5 C s 45 4.886128 2 C py
Vector 137 Occ=0.000000D+00 E= 4.851020D-01
MO Center= -8.0D-01, 1.0D+00, -6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.853804 10 C s 130 -9.916039 5 C s
160 9.372554 6 C px 72 9.107516 3 C s
44 8.101401 2 C px 101 -8.076983 4 C s
287 7.510955 9 C px 210 -7.343159 8 Br s
374 -7.087334 12 C px 190 6.267318 7 C py
Vector 138 Occ=0.000000D+00 E= 4.912730D-01
MO Center= -1.3D-01, -2.6D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.564733 7 C px 210 -17.194423 8 Br s
188 6.198214 7 C s 344 6.173576 11 C s
422 -6.094573 16 H s 160 -5.629256 6 C px
282 5.589063 9 C s 374 5.184004 12 C px
288 5.067470 9 C py 340 -5.076371 11 C s
Vector 139 Occ=0.000000D+00 E= 4.979802D-01
MO Center= -1.1D+00, 4.8D-02, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -6.439155 11 C s 39 5.875827 2 C s
184 5.292262 7 C s 126 -5.057904 5 C s
311 4.486798 10 C s 282 -3.320826 9 C s
101 -3.275427 4 C s 313 3.264767 10 C py
103 -3.212558 4 C py 315 3.170172 10 C s
Vector 140 Occ=0.000000D+00 E= 4.994072D-01
MO Center= -1.0D+00, 7.4D-02, -9.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.752540 11 C s 39 -2.813197 2 C s
315 -2.626265 10 C s 311 -2.551699 10 C s
126 2.142078 5 C s 101 2.109020 4 C s
287 -2.013003 9 C px 72 -1.938133 3 C s
282 1.814882 9 C s 74 -1.781304 3 C py
Vector 141 Occ=0.000000D+00 E= 5.054078D-01
MO Center= -5.5D-01, 1.3D+00, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.407789 5 C s 315 -8.692181 10 C s
97 -5.837354 4 C s 184 -5.801357 7 C s
101 5.452885 4 C s 161 -5.170908 6 C py
422 5.041787 16 H s 14 -4.819477 1 O s
103 4.599117 4 C py 288 -4.140681 9 C py
Vector 142 Occ=0.000000D+00 E= 5.251847D-01
MO Center= -1.2D+00, 2.1D+00, -5.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.989165 3 C pz 191 0.817151 7 C pz
75 -0.780793 3 C pz 162 -0.693453 6 C pz
315 -0.693142 10 C s 101 0.668152 4 C s
100 0.639088 4 C pz 67 -0.599613 3 C pz
374 -0.573511 12 C px 311 -0.564077 10 C s
Vector 143 Occ=0.000000D+00 E= 5.319987D-01
MO Center= -6.3D-01, -1.6D+00, -6.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.672378 12 C pz 162 -1.324098 6 C pz
315 1.293525 10 C s 46 -1.236221 2 C pz
314 -0.912995 10 C pz 285 -0.881069 9 C pz
318 0.820294 10 C pz 101 -0.806138 4 C s
75 0.748191 3 C pz 347 -0.751858 11 C pz
Vector 144 Occ=0.000000D+00 E= 5.365193D-01
MO Center= -1.2D+00, 3.2D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.324019 10 C s 282 -7.029729 9 C s
126 -6.697541 5 C s 97 6.591767 4 C s
157 5.334156 6 C py 371 -5.345500 12 C py
422 -5.205947 16 H s 131 5.086268 5 C px
68 -4.789774 3 C s 391 4.369140 13 H s
Vector 145 Occ=0.000000D+00 E= 5.432668D-01
MO Center= -1.4D+00, 3.1D-01, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.165749 10 C s 101 -14.010767 4 C s
130 -12.878142 5 C s 72 8.976384 3 C s
340 8.174960 11 C s 73 8.107380 3 C px
311 -7.889888 10 C s 373 -7.804536 12 C s
287 6.567920 9 C px 344 6.420027 11 C s
Vector 146 Occ=0.000000D+00 E= 5.445318D-01
MO Center= -8.4D-01, 9.8D-02, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.584191 10 C s 130 -5.788291 5 C s
101 -5.686669 4 C s 340 4.656773 11 C s
311 -4.607239 10 C s 72 3.751542 3 C s
373 -3.715980 12 C s 73 3.621864 3 C px
188 -3.098866 7 C s 282 3.107770 9 C s
Vector 147 Occ=0.000000D+00 E= 5.558865D-01
MO Center= -9.0D-01, 4.2D-01, -6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.058569 10 C s 39 6.839210 2 C s
156 6.178337 6 C px 370 6.144902 12 C px
210 5.079994 8 Br s 186 -5.005472 7 C py
41 -4.941136 2 C py 101 -4.770059 4 C s
130 -4.517466 5 C s 282 -4.512330 9 C s
Vector 148 Occ=0.000000D+00 E= 5.625406D-01
MO Center= -7.9D-01, 9.2D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.643745 7 C px 97 -9.377871 4 C s
68 8.996785 3 C s 340 8.764162 11 C s
160 8.702613 6 C px 374 -8.197060 12 C px
126 7.027771 5 C s 344 -5.714947 11 C s
131 -5.497523 5 C px 210 4.724342 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.655206D-01
MO Center= -7.3D-01, 1.5D+00, 4.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.123952 12 C pz 162 3.933218 6 C pz
191 -2.817264 7 C pz 68 2.718757 3 C s
374 -2.560489 12 C px 160 2.456620 6 C px
189 -2.461325 7 C px 46 2.327279 2 C pz
344 -2.263159 11 C s 97 -2.228103 4 C s
Vector 150 Occ=0.000000D+00 E= 5.866931D-01
MO Center= -7.1D-01, -4.2D-01, -8.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.190601 10 C s 39 4.835447 2 C s
101 3.169864 4 C s 344 -2.905455 11 C s
130 2.634801 5 C s 189 -2.476991 7 C px
184 2.374761 7 C s 14 -2.307079 1 O s
374 -2.247268 12 C px 191 -2.050080 7 C pz
Vector 151 Occ=0.000000D+00 E= 5.905890D-01
MO Center= -5.1D-01, 1.3D-01, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.814857 10 C s 189 10.947968 7 C px
344 8.856598 11 C s 374 8.102097 12 C px
101 -7.866957 4 C s 39 -7.514555 2 C s
160 -6.685519 6 C px 210 -6.617122 8 Br s
161 6.071420 6 C py 14 5.725040 1 O s
Vector 152 Occ=0.000000D+00 E= 5.953740D-01
MO Center= -7.1D-01, 4.9D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -2.577082 10 C s 101 2.555678 4 C s
374 -2.224793 12 C px 376 -1.904818 12 C pz
160 1.818386 6 C px 344 -1.746652 11 C s
162 1.495958 6 C pz 130 1.434371 5 C s
282 -1.399089 9 C s 46 1.308627 2 C pz
Vector 153 Occ=0.000000D+00 E= 5.978853D-01
MO Center= -7.7D-01, 3.8D-01, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.390048 4 C s 315 -6.038656 10 C s
130 5.648717 5 C s 210 -5.602481 8 Br s
68 -5.162126 3 C s 374 -5.164980 12 C px
157 -5.123821 6 C py 73 -5.060391 3 C px
282 -5.025420 9 C s 44 4.873587 2 C px
Vector 154 Occ=0.000000D+00 E= 6.109926D-01
MO Center= 2.2D-01, -4.3D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.015738 7 C s 189 8.134791 7 C px
39 8.045521 2 C s 210 -7.933523 8 Br s
223 6.971955 8 Br px 315 -6.782793 10 C s
311 -5.778099 10 C s 287 -5.590235 9 C px
317 5.368520 10 C py 72 -4.512644 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157447D-01
MO Center= -5.2D-01, -9.5D-02, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.934924 6 C pz 376 -2.629613 12 C pz
191 -1.910125 7 C pz 133 -1.898079 5 C pz
314 -1.295518 10 C pz 249 -1.103658 8 Br dxz
42 1.053031 2 C pz 71 -0.986466 3 C pz
343 0.928951 11 C pz 267 0.916424 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.258612D-01
MO Center= 6.3D-01, -3.8D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.442231 8 Br dxz 191 2.099060 7 C pz
243 -1.371700 8 Br dxz 126 1.282149 5 C s
97 -1.175569 4 C s 162 -1.175677 6 C pz
187 1.090264 7 C pz 46 0.914622 2 C pz
343 0.856081 11 C pz 39 0.800105 2 C s
Vector 157 Occ=0.000000D+00 E= 6.310592D-01
MO Center= 1.5D+00, -1.9D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.369950 5 C s 162 2.606222 6 C pz
133 -2.552446 5 C pz 39 2.129857 2 C s
97 -2.042555 4 C s 104 2.034850 4 C pz
245 -1.829735 8 Br dyz 251 1.721336 8 Br dyz
376 -1.591175 12 C pz 184 1.513419 7 C s
Vector 158 Occ=0.000000D+00 E= 6.340536D-01
MO Center= -4.4D-01, 4.6D-01, -6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.486769 5 C s 340 -9.845258 11 C s
39 9.442137 2 C s 68 -9.397218 3 C s
311 8.808191 10 C s 184 -5.207807 7 C s
97 -4.766142 4 C s 287 3.879210 9 C px
315 3.888813 10 C s 375 -3.883551 12 C py
Vector 159 Occ=0.000000D+00 E= 6.407321D-01
MO Center= -4.8D-01, 1.1D+00, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.125454 7 C s 189 11.660859 7 C px
68 10.994040 3 C s 287 -8.009073 9 C px
282 -7.731487 9 C s 190 -7.091569 7 C py
73 -7.042805 3 C px 130 6.997081 5 C s
315 -6.931061 10 C s 72 -6.582555 3 C s
Vector 160 Occ=0.000000D+00 E= 6.417844D-01
MO Center= -1.0D+00, 6.3D-01, 8.1D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.507558 6 C pz 376 -3.396653 12 C pz
191 -2.516273 7 C pz 347 2.394324 11 C pz
189 -2.293366 7 C px 184 -2.100346 7 C s
318 -1.779489 10 C pz 42 1.521931 2 C pz
289 1.510804 9 C pz 68 -1.380961 3 C s
Vector 161 Occ=0.000000D+00 E= 6.474373D-01
MO Center= -8.5D-01, 2.0D-01, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 3.945873 9 C s 39 3.191227 2 C s
131 -2.625058 5 C px 315 2.287815 10 C s
347 2.076044 11 C pz 345 1.914594 11 C px
102 1.836318 4 C px 318 -1.836991 10 C pz
287 1.721982 9 C px 74 1.586084 3 C py
Vector 162 Occ=0.000000D+00 E= 6.491197D-01
MO Center= -1.3D+00, -3.7D-01, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.017904 2 C s 282 8.131916 9 C s
317 -5.552958 10 C py 155 -4.577843 6 C s
184 4.484249 7 C s 287 4.170923 9 C px
441 -4.172285 18 H s 345 3.973060 11 C px
442 -3.950031 18 H s 14 -3.826885 1 O s
Vector 163 Occ=0.000000D+00 E= 6.553713D-01
MO Center= -5.9D-01, 1.1D+00, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.479928 5 C s 131 -10.482832 5 C px
97 10.415341 4 C s 160 10.342928 6 C px
130 -9.704033 5 C s 374 -9.673399 12 C px
315 9.311653 10 C s 102 8.168824 4 C px
375 7.717888 12 C py 39 -7.651811 2 C s
Vector 164 Occ=0.000000D+00 E= 6.585369D-01
MO Center= -6.3D-01, -1.4D+00, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.479866 10 C py 288 9.275397 9 C py
101 7.416945 4 C s 369 6.443827 12 C s
340 -6.272978 11 C s 190 -6.052753 7 C py
130 6.002237 5 C s 287 -5.992758 9 C px
184 -5.735821 7 C s 315 -5.742480 10 C s
Vector 165 Occ=0.000000D+00 E= 6.651906D-01
MO Center= -4.8D-01, 1.2D+00, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.812953 10 C s 103 10.898092 4 C py
74 -10.272133 3 C py 282 9.419537 9 C s
344 9.326784 11 C s 45 8.348912 2 C py
161 6.847982 6 C py 39 6.474787 2 C s
402 6.304352 14 H s 130 -6.138627 5 C s
Vector 166 Occ=0.000000D+00 E= 6.690234D-01
MO Center= -3.6D-01, 5.4D-01, -4.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.473978 12 C pz 315 -3.519561 10 C s
162 -3.460932 6 C pz 184 -2.879054 7 C s
101 2.735895 4 C s 131 -2.678464 5 C px
46 -2.495358 2 C pz 344 -2.366991 11 C s
133 2.309728 5 C pz 374 -2.292219 12 C px
Vector 167 Occ=0.000000D+00 E= 6.730482D-01
MO Center= -6.3D-01, -2.6D-01, 6.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 4.290922 10 C s 101 -3.394718 4 C s
184 2.996251 7 C s 344 2.415591 11 C s
130 -2.333750 5 C s 126 2.316161 5 C s
340 2.097261 11 C s 73 2.072959 3 C px
287 2.038320 9 C px 72 2.021585 3 C s
Vector 168 Occ=0.000000D+00 E= 6.764946D-01
MO Center= -3.1D-01, 1.3D+00, -4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.578172 10 C s 97 15.633633 4 C s
340 11.294544 11 C s 101 -11.065601 4 C s
375 9.419197 12 C py 68 -9.199518 3 C s
130 -8.432837 5 C s 72 8.300181 3 C s
288 6.803744 9 C py 102 6.622322 4 C px
Vector 169 Occ=0.000000D+00 E= 6.875348D-01
MO Center= -8.7D-01, -1.9D-01, -9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.200537 4 C s 315 -16.149601 10 C s
311 14.012598 10 C s 130 12.560224 5 C s
73 -10.664165 3 C px 72 -9.408382 3 C s
190 -9.099345 7 C py 282 -8.200893 9 C s
344 -7.491752 11 C s 189 -7.388190 7 C px
Vector 170 Occ=0.000000D+00 E= 6.941453D-01
MO Center= -2.0D-01, 1.3D-01, -2.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.275444 12 C pz 162 2.152666 6 C pz
315 -1.452574 10 C s 184 -1.357355 7 C s
73 -1.156341 3 C px 191 -0.988246 7 C pz
287 -0.984771 9 C px 347 0.982528 11 C pz
131 -0.958959 5 C px 344 -0.931580 11 C s
Vector 171 Occ=0.000000D+00 E= 6.968197D-01
MO Center= -1.5D-02, -3.2D-01, 5.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.424515 5 C s 282 8.029073 9 C s
184 -7.871656 7 C s 317 7.006498 10 C py
375 6.195237 12 C py 287 -6.161136 9 C px
161 -5.527158 6 C py 315 -5.265331 10 C s
345 -5.266571 11 C px 346 -5.070476 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065358D-01
MO Center= -3.3D-01, -1.2D-01, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.212901 10 C s 315 -10.828082 10 C s
68 8.563213 3 C s 130 7.121618 5 C s
369 -6.671106 12 C s 373 6.361217 12 C s
188 6.246788 7 C s 340 -6.219365 11 C s
161 -6.032844 6 C py 101 5.870534 4 C s
Vector 173 Occ=0.000000D+00 E= 7.147133D-01
MO Center= 5.4D-01, -1.9D-01, 1.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.622774 6 C s 282 -8.883198 9 C s
288 6.422073 9 C py 190 -5.969570 7 C py
315 -5.491089 10 C s 130 5.101351 5 C s
432 5.103985 17 H s 189 4.622243 7 C px
287 -4.624249 9 C px 186 -4.232629 7 C py
Vector 174 Occ=0.000000D+00 E= 7.237102D-01
MO Center= -4.2D-01, 3.8D-01, -3.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 1.238377 9 C py 68 1.216750 3 C s
190 -1.036044 7 C py 162 -1.004003 6 C pz
282 -1.002106 9 C s 376 0.979513 12 C pz
184 0.946112 7 C s 372 -0.934670 12 C pz
129 0.862994 5 C pz 342 -0.828492 11 C py
Vector 175 Occ=0.000000D+00 E= 7.286738D-01
MO Center= 4.7D-01, -4.6D-01, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.571259 7 C px 184 -8.201175 7 C s
210 -7.691573 8 Br s 315 -7.227040 10 C s
282 6.600938 9 C s 188 5.517559 7 C s
161 -5.273916 6 C py 311 5.125879 10 C s
345 4.983238 11 C px 373 4.895149 12 C s
Vector 176 Occ=0.000000D+00 E= 7.369506D-01
MO Center= -1.0D+00, 3.5D-01, -6.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.532056 7 C px 184 -1.220105 7 C s
187 1.027422 7 C pz 210 -1.012119 8 Br s
285 -0.831612 9 C pz 42 -0.687286 2 C pz
191 0.671141 7 C pz 158 -0.652231 6 C pz
71 0.631606 3 C pz 188 0.602302 7 C s
Vector 177 Occ=0.000000D+00 E= 7.448681D-01
MO Center= -9.9D-01, 4.1D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.623177 7 C px 68 4.790982 3 C s
184 -3.760996 7 C s 128 -3.550484 5 C py
98 3.304295 4 C px 315 3.233256 10 C s
317 3.143833 10 C py 157 -3.076274 6 C py
344 2.845650 11 C s 101 -2.809954 4 C s
Vector 178 Occ=0.000000D+00 E= 7.489371D-01
MO Center= -6.1D-01, 3.7D-01, -4.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.767692 7 C px 315 6.241016 10 C s
68 6.004448 3 C s 101 -4.993148 4 C s
340 -4.888998 11 C s 344 4.730836 11 C s
317 4.447583 10 C py 128 -4.242311 5 C py
316 4.042227 10 C px 98 3.996604 4 C px
Vector 179 Occ=0.000000D+00 E= 7.638649D-01
MO Center= 3.1D-01, -3.4D-01, 4.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.273224 7 C px 160 -7.872786 6 C px
210 -7.688505 8 Br s 374 7.403180 12 C px
311 -6.879310 10 C s 371 -6.775655 12 C py
342 -6.210597 11 C py 157 5.724055 6 C py
282 5.604467 9 C s 184 -5.222831 7 C s
Vector 180 Occ=0.000000D+00 E= 7.737183D-01
MO Center= -9.5D-01, -5.3D-02, -8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.886381 2 C s 155 9.892095 6 C s
340 -9.941033 11 C s 126 -8.920743 5 C s
369 -8.856635 12 C s 101 5.254508 4 C s
130 5.053030 5 C s 342 4.950064 11 C py
312 -4.868022 10 C px 97 4.762830 4 C s
Vector 181 Occ=0.000000D+00 E= 7.761107D-01
MO Center= 4.4D-01, -2.7D-01, 2.3D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.942420 6 C pz 191 -2.393496 7 C pz
376 -2.044696 12 C pz 39 2.020363 2 C s
68 -1.582079 3 C s 158 -1.513404 6 C pz
315 -1.263801 10 C s 369 -1.263052 12 C s
289 1.189730 9 C pz 187 1.174107 7 C pz
Vector 182 Occ=0.000000D+00 E= 7.832492D-01
MO Center= -4.1D-01, 3.6D-02, -4.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.386261 2 C s 68 -10.094819 3 C s
184 9.346211 7 C s 282 -8.994350 9 C s
97 8.306656 4 C s 126 -7.718120 5 C s
157 5.573034 6 C py 311 5.442638 10 C s
312 4.952268 10 C px 283 4.775786 9 C px
Vector 183 Occ=0.000000D+00 E= 7.933783D-01
MO Center= -8.6D-01, 9.6D-02, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.793729 11 C s 369 -12.833961 12 C s
155 12.474169 6 C s 184 -11.421958 7 C s
311 -11.315985 10 C s 282 9.291153 9 C s
315 -8.432421 10 C s 39 8.333557 2 C s
126 -5.429141 5 C s 41 5.362494 2 C py
Vector 184 Occ=0.000000D+00 E= 8.005255D-01
MO Center= -5.5D-01, -2.2D-01, -3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.834327 5 C s 97 -6.631618 4 C s
157 -5.251901 6 C py 184 -4.835870 7 C s
315 -4.821444 10 C s 101 4.465342 4 C s
156 -4.180332 6 C px 344 -3.939949 11 C s
374 -3.815800 12 C px 39 3.778845 2 C s
Vector 185 Occ=0.000000D+00 E= 8.145470D-01
MO Center= 1.9D-01, 6.4D-01, 8.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.702851 5 C s 184 -5.033841 7 C s
315 -4.592893 10 C s 97 -3.517187 4 C s
130 3.452735 5 C s 160 -3.125829 6 C px
101 3.060943 4 C s 44 -2.641802 2 C px
72 -2.568250 3 C s 374 2.522638 12 C px
Vector 186 Occ=0.000000D+00 E= 8.158930D-01
MO Center= -2.2D-02, 6.4D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.610106 7 C s 126 -2.001797 5 C s
155 -1.898649 6 C s 270 -1.818965 8 Br fyyz
162 -1.743550 6 C pz 219 1.704780 8 Br pz
160 1.586121 6 C px 374 -1.488084 12 C px
44 1.382284 2 C px 369 1.333514 12 C s
Vector 187 Occ=0.000000D+00 E= 8.331919D-01
MO Center= 3.4D-01, 3.4D-01, 3.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.254261 8 Br fyyz 100 0.910899 4 C pz
265 -0.906680 8 Br fxxz 71 -0.827220 3 C pz
376 -0.720558 12 C pz 184 0.653548 7 C s
46 0.646448 2 C pz 267 -0.610466 8 Br fxyz
160 0.590552 6 C px 42 0.543202 2 C pz
Vector 188 Occ=0.000000D+00 E= 8.515575D-01
MO Center= -8.1D-01, -5.1D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.200478 7 C s 155 -7.971633 6 C s
315 6.244428 10 C s 126 6.042554 5 C s
342 5.879798 11 C py 311 5.764608 10 C s
284 -5.598021 9 C py 68 -5.153549 3 C s
101 -4.919373 4 C s 186 -4.923137 7 C py
Vector 189 Occ=0.000000D+00 E= 8.644040D-01
MO Center= -7.3D-01, 1.3D+00, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.429591 12 C s 184 9.312716 7 C s
126 -7.726711 5 C s 155 -7.539693 6 C s
41 6.925409 2 C py 99 -6.861742 4 C py
128 -5.486865 5 C py 97 5.253319 4 C s
69 4.987426 3 C px 70 4.988044 3 C py
Vector 190 Occ=0.000000D+00 E= 8.856355D-01
MO Center= 7.6D-01, -7.5D-01, 1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.104171 8 Br fxyz 314 1.048143 10 C pz
285 -1.024551 9 C pz 162 -0.971357 6 C pz
158 0.874677 6 C pz 156 -0.813578 6 C px
369 -0.651134 12 C s 315 -0.598851 10 C s
68 -0.561960 3 C s 184 -0.520879 7 C s
Vector 191 Occ=0.000000D+00 E= 8.875857D-01
MO Center= 9.2D-02, 2.9D-01, -1.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.171651 8 Br pz 265 -2.400878 8 Br fxxz
270 -1.818789 8 Br fyyz 216 1.647689 8 Br pz
225 1.125763 8 Br pz 272 -1.120363 8 Br fzzz
100 -1.012347 4 C pz 184 0.943703 7 C s
71 0.922913 3 C pz 68 0.905240 3 C s
Vector 192 Occ=0.000000D+00 E= 8.973671D-01
MO Center= -1.2D+00, 6.4D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.206772 2 C py 68 -9.245161 3 C s
370 -7.828744 12 C px 101 7.032709 4 C s
184 -6.961079 7 C s 40 6.377064 2 C px
315 -6.262795 10 C s 14 5.798044 1 O s
189 -5.346268 7 C px 156 -5.270343 6 C px
Vector 193 Occ=0.000000D+00 E= 9.238346D-01
MO Center= 5.9D-01, -2.3D-01, 1.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.949844 11 C s 311 9.662510 10 C s
155 8.320385 6 C s 210 6.748520 8 Br s
371 -5.638557 12 C py 185 5.603505 7 C px
128 5.183690 5 C py 247 -5.066580 8 Br dxx
39 4.861638 2 C s 223 4.769597 8 Br px
Vector 194 Occ=0.000000D+00 E= 9.317838D-01
MO Center= -7.4D-01, 9.6D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.470105 3 C s 155 7.934808 6 C s
39 -7.455891 2 C s 97 -6.948666 4 C s
70 -5.626108 3 C py 40 -4.612288 2 C px
369 4.605112 12 C s 342 -3.911596 11 C py
128 3.720040 5 C py 283 3.499172 9 C px
Vector 195 Occ=0.000000D+00 E= 9.437144D-01
MO Center= -1.2D-01, -9.7D-01, -2.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.747752 9 C s 184 -9.910329 7 C s
315 -8.915552 10 C s 340 7.601362 11 C s
284 5.112541 9 C py 311 -5.128223 10 C s
130 4.888257 5 C s 186 4.899584 7 C py
313 -4.902256 10 C py 371 4.779123 12 C py
Vector 196 Occ=0.000000D+00 E= 9.576869D-01
MO Center= -8.2D-01, 1.2D-03, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.441599 8 Br pz 157 1.261165 6 C py
128 1.203348 5 C py 42 1.140979 2 C pz
372 -1.036390 12 C pz 272 -1.001243 8 Br fzzz
270 -0.966597 8 Br fyyz 155 0.893415 6 C s
374 -0.851076 12 C px 71 -0.846247 3 C pz
Vector 197 Occ=0.000000D+00 E= 9.665058D-01
MO Center= 5.1D-01, 5.8D-01, 2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.211994 5 C py 155 7.347110 6 C s
156 5.824639 6 C px 98 -5.290244 4 C px
14 -5.193900 1 O s 157 5.094466 6 C py
370 5.050264 12 C px 218 -4.292876 8 Br py
39 3.807071 2 C s 185 -3.806306 7 C px
Vector 198 Occ=0.000000D+00 E= 9.810974D-01
MO Center= -6.1D-01, 7.7D-02, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.462810 7 C s 282 -7.794649 9 C s
40 6.600374 2 C px 14 6.118121 1 O s
157 5.863571 6 C py 210 -5.495863 8 Br s
371 -5.141254 12 C py 185 -4.948425 7 C px
340 -4.944776 11 C s 44 4.721518 2 C px
Vector 199 Occ=0.000000D+00 E= 9.847150D-01
MO Center= 2.0D+00, -8.4D-01, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.846711 8 Br pz 272 -5.470056 8 Br fzzz
216 5.196389 8 Br pz 270 -5.169986 8 Br fyyz
225 5.101906 8 Br pz 265 -4.395759 8 Br fxxz
255 -2.858593 8 Br fxxz 191 -2.833531 7 C pz
260 -2.844355 8 Br fyyz 262 -2.836154 8 Br fzzz
Vector 200 Occ=0.000000D+00 E= 9.872462D-01
MO Center= -4.0D-01, 1.7D-01, -2.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.492685 11 C s 370 1.435123 12 C px
187 -1.355274 7 C pz 372 1.273298 12 C pz
371 1.265932 12 C py 162 -1.205390 6 C pz
68 1.197655 3 C s 156 1.198308 6 C px
40 -1.094506 2 C px 186 -1.044346 7 C py
Vector 201 Occ=0.000000D+00 E= 1.004341D+00
MO Center= -9.6D-01, 2.2D-01, -2.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.743638 11 C s 371 11.041625 12 C py
369 -8.751439 12 C s 315 -8.622664 10 C s
68 8.528803 3 C s 370 7.791458 12 C px
342 7.519989 11 C py 186 -7.198809 7 C py
39 -6.670933 2 C s 40 -6.083976 2 C px
Vector 202 Occ=0.000000D+00 E= 1.010991D+00
MO Center= -2.7D-01, -3.6D-01, -2.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.249153 6 C s 97 -10.580672 4 C s
184 -9.237660 7 C s 39 -7.881821 2 C s
189 7.255543 7 C px 186 -7.033439 7 C py
283 -6.758418 9 C px 156 5.952301 6 C px
128 5.539174 5 C py 68 4.948988 3 C s
Vector 203 Occ=0.000000D+00 E= 1.027026D+00
MO Center= -7.8D-01, 3.2D-02, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.761262 2 C s 68 -14.659599 3 C s
311 14.219719 10 C s 282 -13.002925 9 C s
97 12.728157 4 C s 369 -11.453325 12 C s
184 11.264996 7 C s 126 -10.535978 5 C s
340 -10.438858 11 C s 185 -8.212801 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032992D+00
MO Center= -9.7D-01, -4.5D-01, -5.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.652467 10 C pz 162 1.613919 6 C pz
343 1.583312 11 C pz 155 1.526477 6 C s
184 -1.382253 7 C s 376 -1.229368 12 C pz
71 -1.026315 3 C pz 329 -0.949514 10 C dyz
42 0.943473 2 C pz 267 0.889769 8 Br fxyz
Vector 205 Occ=0.000000D+00 E= 1.045155D+00
MO Center= -4.0D-01, 1.8D+00, -5.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.001867 4 C pz 129 -1.628863 5 C pz
71 -1.466686 3 C pz 68 1.092499 3 C s
311 -0.932724 10 C s 97 -0.907171 4 C s
104 -0.870474 4 C pz 144 -0.872208 5 C dyz
369 -0.837221 12 C s 408 0.779941 14 H pz
Vector 206 Occ=0.000000D+00 E= 1.063263D+00
MO Center= -3.2D+00, 1.2D+00, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.791356 7 C s 282 -9.097521 9 C s
369 9.045509 12 C s 340 -8.637791 11 C s
14 -7.396506 1 O s 311 6.853517 10 C s
44 -6.635656 2 C px 155 -4.764747 6 C s
39 4.397334 2 C s 315 4.234509 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078626D+00
MO Center= -6.6D-01, -2.2D-01, 6.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 6.150084 8 Br s 189 -4.846003 7 C px
369 -4.119187 12 C s 311 -2.982875 10 C s
156 -2.955730 6 C px 158 2.657812 6 C pz
187 -2.618369 7 C pz 282 2.470325 9 C s
370 -2.456485 12 C px 372 -2.086026 12 C pz
Vector 208 Occ=0.000000D+00 E= 1.082527D+00
MO Center= 1.3D+00, -1.6D-01, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 19.424173 8 Br s 189 -14.476819 7 C px
369 -13.495941 12 C s 311 -9.136962 10 C s
156 -7.559050 6 C px 188 -6.930963 7 C s
282 6.941466 9 C s 370 -6.784406 12 C px
223 -6.564806 8 Br px 155 6.405455 6 C s
Vector 209 Occ=0.000000D+00 E= 1.088992D+00
MO Center= -6.4D-01, 5.4D-01, -3.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 3.875323 8 Br s 189 -2.409328 7 C px
223 -1.612710 8 Br px 369 -1.129057 12 C s
188 -1.112421 7 C s 370 -1.058559 12 C px
217 -1.038384 8 Br px 126 1.016331 5 C s
184 -1.021195 7 C s 387 -0.977920 12 C dyz
Vector 210 Occ=0.000000D+00 E= 1.095554D+00
MO Center= 3.7D-01, 5.3D-03, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.792340 3 C s 155 -12.538444 6 C s
210 -12.014088 8 Br s 97 -11.399154 4 C s
370 8.490611 12 C px 39 -7.721091 2 C s
223 7.424769 8 Br px 126 7.386412 5 C s
184 6.990826 7 C s 41 -6.695903 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112926D+00
MO Center= -8.1D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.667514 11 C s 311 -1.622823 10 C s
369 -1.595662 12 C s 39 1.575172 2 C s
282 1.413800 9 C s 46 1.276222 2 C pz
265 -1.170645 8 Br fxxz 267 -1.105611 8 Br fxyz
298 1.080756 9 C dxz 55 1.035346 2 C dxz
Vector 212 Occ=0.000000D+00 E= 1.122207D+00
MO Center= -5.6D-01, 6.5D-01, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.689637 12 C s 39 -9.729741 2 C s
156 8.411537 6 C px 340 -7.445108 11 C s
97 -6.594148 4 C s 184 -6.503465 7 C s
186 -5.059788 7 C py 68 4.322238 3 C s
223 -4.209753 8 Br px 128 3.968159 5 C py
Vector 213 Occ=0.000000D+00 E= 1.128840D+00
MO Center= -9.2D-01, 5.6D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.863353 2 C s 184 -10.519733 7 C s
370 9.623499 12 C px 186 -8.551385 7 C py
156 8.483609 6 C px 371 -8.518249 12 C py
369 -7.782842 12 C s 155 7.385910 6 C s
41 -7.003861 2 C py 68 -6.950499 3 C s
Vector 214 Occ=0.000000D+00 E= 1.133145D+00
MO Center= -4.8D-01, 8.8D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.547692 5 C s 68 23.291575 3 C s
97 -22.397237 4 C s 155 -20.180650 6 C s
127 -12.557650 5 C px 99 10.423068 4 C py
157 -8.433674 6 C py 39 -8.004395 2 C s
70 -7.770301 3 C py 41 -7.642798 2 C py
Vector 215 Occ=0.000000D+00 E= 1.139389D+00
MO Center= -2.3D+00, 9.5D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.771320 5 C s 155 -9.375864 6 C s
97 -8.670744 4 C s 340 7.559272 11 C s
282 7.143027 9 C s 68 6.445451 3 C s
184 -5.779558 7 C s 311 -5.695293 10 C s
370 5.442669 12 C px 127 -5.376164 5 C px
Vector 216 Occ=0.000000D+00 E= 1.143751D+00
MO Center= -9.3D-01, 2.1D-02, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 17.756488 11 C s 155 -14.187290 6 C s
282 12.269942 9 C s 370 9.342493 12 C px
311 -9.140336 10 C s 97 -9.006868 4 C s
371 7.819271 12 C py 156 6.498767 6 C px
39 -6.446372 2 C s 126 6.077644 5 C s
Vector 217 Occ=0.000000D+00 E= 1.156020D+00
MO Center= -1.0D+00, -6.2D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.178043 2 C s 282 -10.700222 9 C s
210 7.161703 8 Br s 126 -6.541581 5 C s
315 6.459028 10 C s 370 6.177972 12 C px
97 5.912001 4 C s 41 -5.824976 2 C py
371 -5.521583 12 C py 186 -5.250518 7 C py
Vector 218 Occ=0.000000D+00 E= 1.158973D+00
MO Center= -3.4D-01, -3.4D-01, -6.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 3.288842 12 C s 265 2.834757 8 Br fxxz
282 -1.714815 9 C s 97 -1.609698 4 C s
219 -1.595797 8 Br pz 155 -1.554494 6 C s
184 1.551289 7 C s 39 -1.410102 2 C s
187 -1.415472 7 C pz 311 1.281155 10 C s
Vector 219 Occ=0.000000D+00 E= 1.165854D+00
MO Center= -5.2D-01, 6.7D-01, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.353033 4 C s 39 10.595818 2 C s
370 7.550937 12 C px 184 -7.203000 7 C s
156 6.020459 6 C px 282 5.613268 9 C s
369 -5.456693 12 C s 315 -5.282720 10 C s
371 -5.101409 12 C py 41 -4.745264 2 C py
Vector 220 Occ=0.000000D+00 E= 1.171953D+00
MO Center= -7.7D-01, -6.5D-04, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.838128 12 C s 126 14.562925 5 C s
340 -12.413358 11 C s 155 -12.120388 6 C s
184 11.135697 7 C s 282 -7.485676 9 C s
39 -5.416343 2 C s 342 -5.157400 11 C py
127 -4.868149 5 C px 97 -4.760817 4 C s
Vector 221 Occ=0.000000D+00 E= 1.177419D+00
MO Center= -7.3D-01, -5.1D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.640763 10 C s 340 -19.644848 11 C s
282 -17.174044 9 C s 126 16.239746 5 C s
369 14.677330 12 C s 97 -12.303251 4 C s
313 11.405761 10 C py 155 -10.794576 6 C s
39 -10.609603 2 C s 184 10.638964 7 C s
Vector 222 Occ=0.000000D+00 E= 1.203602D+00
MO Center= -5.0D-01, -3.6D-02, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.883374 9 C s 311 -17.544489 10 C s
340 14.455113 11 C s 369 -11.881876 12 C s
39 10.367932 2 C s 184 -9.533050 7 C s
186 8.376625 7 C py 155 8.133082 6 C s
189 -7.027777 7 C px 284 6.812589 9 C py
Vector 223 Occ=0.000000D+00 E= 1.210287D+00
MO Center= -4.3D-01, 6.6D-01, -3.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.023592 12 C s 155 16.552479 6 C s
126 12.918596 5 C s 156 -12.493394 6 C px
370 -10.696689 12 C px 39 -10.591602 2 C s
340 10.542051 11 C s 282 9.585931 9 C s
311 -9.185276 10 C s 371 9.219584 12 C py
Vector 224 Occ=0.000000D+00 E= 1.217881D+00
MO Center= -9.1D-01, 4.9D-01, 4.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 -6.221066 12 C px 155 6.024708 6 C s
39 -5.047024 2 C s 189 4.517529 7 C px
41 4.311562 2 C py 156 -4.270673 6 C px
68 -3.929475 3 C s 282 3.073721 9 C s
340 -2.930323 11 C s 210 -2.897766 8 Br s
Vector 225 Occ=0.000000D+00 E= 1.220669D+00
MO Center= -1.3D+00, 1.1D+00, -1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -14.873241 6 C s 39 14.355959 2 C s
370 12.646144 12 C px 41 -11.771779 2 C py
68 11.616497 3 C s 340 7.626180 11 C s
369 -6.514836 12 C s 14 -5.637488 1 O s
44 -4.719426 2 C px 69 -4.434824 3 C px
Vector 226 Occ=0.000000D+00 E= 1.229325D+00
MO Center= 1.4D-02, 2.3D-01, -6.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.612641 9 C s 369 -18.527201 12 C s
186 15.513272 7 C py 184 14.359936 7 C s
156 -12.828973 6 C px 189 10.865091 7 C px
157 10.707717 6 C py 39 9.397393 2 C s
97 -8.218848 4 C s 160 -6.888673 6 C px
Vector 227 Occ=0.000000D+00 E= 1.244747D+00
MO Center= -5.0D-01, -1.2D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.802021 5 C s 97 -11.423660 4 C s
156 -9.271964 6 C px 370 -9.086554 12 C px
155 8.242561 6 C s 369 -8.191054 12 C s
68 7.753595 3 C s 184 5.410839 7 C s
40 -5.273740 2 C px 185 4.745075 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249920D+00
MO Center= -6.7D-01, 4.5D-01, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.033286 4 C s 369 -25.672314 12 C s
68 -23.034294 3 C s 39 20.914982 2 C s
157 20.276503 6 C py 371 -19.652508 12 C py
184 18.831747 7 C s 126 -16.140563 5 C s
186 14.876180 7 C py 40 13.781740 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266294D+00
MO Center= -9.9D-01, 1.1D+00, -6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.168052 12 C s 155 -5.907257 6 C s
311 5.019309 10 C s 97 -4.681717 4 C s
282 -4.342516 9 C s 156 4.018717 6 C px
370 3.562872 12 C px 126 3.248668 5 C s
185 -2.872252 7 C px 40 -2.845313 2 C px
Vector 230 Occ=0.000000D+00 E= 1.268943D+00
MO Center= -7.3D-01, 2.7D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 29.702744 9 C s 311 -25.349563 10 C s
369 -25.150109 12 C s 155 20.052075 6 C s
185 18.035345 7 C px 184 -17.489406 7 C s
340 17.494256 11 C s 157 -16.586986 6 C py
156 -15.799328 6 C px 370 -14.638657 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275810D+00
MO Center= -1.0D+00, 4.6D-01, -3.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 25.956901 6 C s 68 -19.877752 3 C s
126 -19.054788 5 C s 369 -18.437443 12 C s
39 15.815785 2 C s 40 14.299555 2 C px
97 14.176254 4 C s 371 -11.691627 12 C py
370 -10.882997 12 C px 70 9.515219 3 C py
Vector 232 Occ=0.000000D+00 E= 1.288514D+00
MO Center= -1.0D+00, -2.5D-01, 8.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 37.515546 7 C s 340 -36.399762 11 C s
157 24.761730 6 C py 371 -20.763873 12 C py
311 19.476250 10 C s 126 -18.903582 5 C s
282 -16.955475 9 C s 185 -16.064976 7 C px
39 14.214724 2 C s 155 -14.019437 6 C s
Vector 233 Occ=0.000000D+00 E= 1.302310D+00
MO Center= -8.5D-01, 8.7D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.931964 11 C s 39 -5.168108 2 C s
184 -5.147206 7 C s 311 -4.773047 10 C s
371 4.665906 12 C py 157 -4.267031 6 C py
282 4.101388 9 C s 126 3.883975 5 C s
185 3.001659 7 C px 341 2.622743 11 C px
Vector 234 Occ=0.000000D+00 E= 1.308578D+00
MO Center= -6.7D-01, 6.4D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.538694 7 C s 155 -14.563111 6 C s
157 12.311867 6 C py 39 -12.172079 2 C s
97 11.097961 4 C s 185 -10.944091 7 C px
315 7.151271 10 C s 98 -7.015160 4 C px
369 6.893563 12 C s 282 -6.589525 9 C s
Vector 235 Occ=0.000000D+00 E= 1.311607D+00
MO Center= -2.4D-01, -3.5D-01, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.352949 12 C s 126 7.749891 5 C s
311 -7.262716 10 C s 342 -7.009592 11 C py
312 5.041660 10 C px 97 -4.561378 4 C s
68 -4.445418 3 C s 315 4.100004 10 C s
39 -4.079158 2 C s 130 -3.974698 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321449D+00
MO Center= -6.2D-01, 3.0D-01, -6.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -1.744334 12 C s 86 1.672575 3 C dyz
329 -1.597398 10 C dyz 376 -1.445729 12 C pz
265 1.436016 8 Br fxxz 171 1.262106 6 C dxz
162 1.112447 6 C pz 115 -1.089102 4 C dyz
327 1.077981 10 C dxz 358 -0.989252 11 C dyz
Vector 237 Occ=0.000000D+00 E= 1.325637D+00
MO Center= -9.3D-01, 8.0D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.677089 6 C s 39 9.796099 2 C s
68 -9.314709 3 C s 369 -7.433410 12 C s
315 7.157646 10 C s 101 -5.930428 4 C s
40 5.769158 2 C px 344 5.043342 11 C s
97 4.990286 4 C s 126 4.734204 5 C s
Vector 238 Occ=0.000000D+00 E= 1.342208D+00
MO Center= -6.9D-01, -2.0D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.022562 7 C s 311 12.395199 10 C s
126 -11.541624 5 C s 282 -10.574119 9 C s
157 9.991902 6 C py 315 -9.374381 10 C s
156 -8.677186 6 C px 283 8.133239 9 C px
130 7.800613 5 C s 41 7.564501 2 C py
Vector 239 Occ=0.000000D+00 E= 1.354136D+00
MO Center= -1.8D-01, 3.3D-01, -2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.018558 5 C py 156 9.693881 6 C px
126 -7.479234 5 C s 185 -6.194283 7 C px
184 6.149361 7 C s 39 -5.867284 2 C s
98 -5.493037 4 C px 97 -4.791797 4 C s
282 -4.533012 9 C s 68 4.450176 3 C s
Vector 240 Occ=0.000000D+00 E= 1.360701D+00
MO Center= -7.2D-01, 1.7D-01, -7.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.915423 6 C s 68 3.861404 3 C s
126 3.241158 5 C s 39 -2.928783 2 C s
40 -2.230422 2 C px 97 -2.237529 4 C s
371 1.984894 12 C py 156 -1.914135 6 C px
98 1.855023 4 C px 202 -1.750022 7 C dyz
Vector 241 Occ=0.000000D+00 E= 1.372338D+00
MO Center= -4.8D-01, 2.7D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.908094 6 C s 97 15.393321 4 C s
369 -14.340718 12 C s 311 -13.422607 10 C s
126 -13.228770 5 C s 186 -11.522761 7 C py
283 -8.172851 9 C px 68 -7.459383 3 C s
315 7.119866 10 C s 185 6.071560 7 C px
Vector 242 Occ=0.000000D+00 E= 1.377751D+00
MO Center= -5.7D-01, 4.9D-01, -2.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.690597 3 C s 126 -19.979613 5 C s
39 19.500821 2 C s 155 18.373075 6 C s
340 -12.132891 11 C s 371 -11.861613 12 C py
156 11.670006 6 C px 97 11.303362 4 C s
40 11.177155 2 C px 98 -8.081220 4 C px
Vector 243 Occ=0.000000D+00 E= 1.390884D+00
MO Center= -4.5D-01, 9.8D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.238099 10 C s 312 7.488590 10 C px
340 -6.885910 11 C s 342 -6.745205 11 C py
128 6.574032 5 C py 283 6.599947 9 C px
184 -6.286540 7 C s 69 -5.967048 3 C px
155 5.921678 6 C s 98 -5.842124 4 C px
Vector 244 Occ=0.000000D+00 E= 1.396771D+00
MO Center= -8.8D-01, -2.8D-01, -7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.421990 4 C s 68 -13.847301 3 C s
126 -8.632609 5 C s 282 6.741481 9 C s
40 5.429434 2 C px 39 5.357285 2 C s
99 -5.258471 4 C py 371 -4.678109 12 C py
70 4.048542 3 C py 127 3.974412 5 C px
Vector 245 Occ=0.000000D+00 E= 1.405074D+00
MO Center= -1.1D-01, -5.9D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.431530 12 C px 342 14.782826 11 C py
312 -12.868460 10 C px 283 -11.488029 9 C px
126 10.265132 5 C s 186 -8.666076 7 C py
155 -8.509482 6 C s 156 8.515830 6 C px
189 -7.301925 7 C px 157 -7.143090 6 C py
Vector 246 Occ=0.000000D+00 E= 1.426252D+00
MO Center= -9.6D-01, 5.1D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.936524 6 C s 184 -16.721113 7 C s
369 -11.063619 12 C s 126 8.867460 5 C s
39 -8.250609 2 C s 185 7.750360 7 C px
157 -7.507023 6 C py 340 -7.044082 11 C s
311 6.410113 10 C s 70 -5.933365 3 C py
Vector 247 Occ=0.000000D+00 E= 1.437825D+00
MO Center= -7.8D-01, -2.5D-03, -6.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.125577 6 C s 184 -2.449574 7 C s
265 2.329012 8 Br fxxz 200 -2.242396 7 C dxz
356 1.835762 11 C dxz 387 1.660366 12 C dyz
39 -1.526789 2 C s 86 -1.259019 3 C dyz
369 -1.147961 12 C s 300 -1.063157 9 C dyz
Vector 248 Occ=0.000000D+00 E= 1.450653D+00
MO Center= -1.1D+00, 8.3D-01, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.787839 4 C s 282 -8.322532 9 C s
40 -6.536048 2 C px 10 -5.643555 1 O s
369 5.407860 12 C s 370 5.363613 12 C px
340 4.585714 11 C s 185 3.991523 7 C px
14 -3.952334 1 O s 312 3.870690 10 C px
Vector 249 Occ=0.000000D+00 E= 1.456339D+00
MO Center= -1.7D+00, 6.1D-01, -8.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.743033 3 C s 340 -9.821864 11 C s
39 -8.712882 2 C s 155 6.873878 6 C s
184 -5.005071 7 C s 14 3.885078 1 O s
189 3.501530 7 C px 313 3.450934 10 C py
10 3.240489 1 O s 287 -3.255426 9 C px
Vector 250 Occ=0.000000D+00 E= 1.469477D+00
MO Center= -2.0D+00, 2.8D-01, -8.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.993689 12 C s 39 -16.765113 2 C s
371 12.846766 12 C py 184 -9.789597 7 C s
41 8.565927 2 C py 157 -7.471312 6 C py
40 -7.140095 2 C px 68 5.956353 3 C s
69 4.575741 3 C px 155 -4.228221 6 C s
Vector 251 Occ=0.000000D+00 E= 1.480082D+00
MO Center= -9.4D-01, 3.1D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.703752 5 C py 41 -10.241630 2 C py
157 10.212855 6 C py 282 -10.080866 9 C s
156 9.774209 6 C px 371 -9.554584 12 C py
370 8.755328 12 C px 184 8.605038 7 C s
340 8.567403 11 C s 99 6.914097 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482963D+00
MO Center= -1.0D+00, 1.2D+00, -5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.561741 3 C s 39 -23.057541 2 C s
184 -12.962221 7 C s 97 -11.315472 4 C s
40 -10.770139 2 C px 282 9.074467 9 C s
10 -8.311947 1 O s 371 7.231723 12 C py
369 6.912042 12 C s 157 -6.530258 6 C py
Vector 253 Occ=0.000000D+00 E= 1.492538D+00
MO Center= -7.9D-01, 5.9D-01, -6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.600374 3 C s 115 2.314918 4 C dyz
39 -2.083031 2 C s 97 -2.081714 4 C s
86 -1.942213 3 C dyz 300 1.917675 9 C dyz
157 -1.724529 6 C py 40 -1.683387 2 C px
371 1.691098 12 C py 329 -1.571566 10 C dyz
Vector 254 Occ=0.000000D+00 E= 1.496386D+00
MO Center= -8.2D-01, -2.1D-02, -4.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.988264 10 C dyz 356 -1.939776 11 C dxz
113 1.751326 4 C dxz 142 -1.737532 5 C dxz
162 1.713057 6 C pz 376 -1.682067 12 C pz
300 -1.488157 9 C dyz 84 1.468131 3 C dxz
327 1.406528 10 C dxz 298 1.214486 9 C dxz
Vector 255 Occ=0.000000D+00 E= 1.500970D+00
MO Center= -6.2D-01, -6.7D-02, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.468788 7 C s 282 -14.128841 9 C s
157 -9.661771 6 C py 369 -9.516668 12 C s
39 7.290947 2 C s 186 -6.951881 7 C py
371 6.250957 12 C py 128 -5.814229 5 C py
284 -5.816868 9 C py 340 5.626154 11 C s
Vector 256 Occ=0.000000D+00 E= 1.507926D+00
MO Center= -8.4D-01, 1.7D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.129837 6 C s 370 -8.934740 12 C px
282 7.138416 9 C s 340 -6.047512 11 C s
371 -5.871490 12 C py 156 -5.105067 6 C px
342 -4.264237 11 C py 68 4.088191 3 C s
41 3.692319 2 C py 157 3.614400 6 C py
Vector 257 Occ=0.000000D+00 E= 1.535530D+00
MO Center= -4.7D-01, 1.7D+00, -3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.001231 12 C px 156 18.022896 6 C px
184 -14.416257 7 C s 128 12.275084 5 C py
41 -11.644132 2 C py 97 -11.625742 4 C s
340 10.812019 11 C s 369 -9.995045 12 C s
68 9.145149 3 C s 315 -8.567728 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549377D+00
MO Center= -1.2D+00, -9.2D-01, -8.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 37.572903 6 C s 369 -29.636774 12 C s
39 17.049506 2 C s 370 -15.800060 12 C px
126 -12.754064 5 C s 156 -12.563715 6 C px
101 12.476289 4 C s 68 -11.770812 3 C s
315 -11.523462 10 C s 97 11.375745 4 C s
Vector 259 Occ=0.000000D+00 E= 1.558192D+00
MO Center= -4.1D-01, 1.7D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 23.330123 6 C px 370 21.861941 12 C px
369 14.680748 12 C s 186 -13.270587 7 C py
342 12.113470 11 C py 126 -11.472101 5 C s
311 8.697009 10 C s 97 7.952938 4 C s
371 7.977063 12 C py 155 -7.860544 6 C s
Vector 260 Occ=0.000000D+00 E= 1.567752D+00
MO Center= -9.1D-01, 1.2D-02, -6.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.347318 6 C s 369 -39.742758 12 C s
184 -31.588592 7 C s 282 25.327933 9 C s
39 24.541652 2 C s 311 -24.255008 10 C s
340 24.003353 11 C s 126 -22.206504 5 C s
68 -21.645663 3 C s 97 19.206226 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653359D+00
MO Center= -9.7D-01, 7.6D-01, -8.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.930155 10 C s 282 -7.066491 9 C s
369 6.527521 12 C s 340 -5.627505 11 C s
131 4.457562 5 C px 186 -4.400720 7 C py
74 -4.201141 3 C py 341 -3.937627 11 C px
156 3.635356 6 C px 375 -3.356558 12 C py
Vector 262 Occ=0.000000D+00 E= 1.657269D+00
MO Center= -5.5D-01, 3.0D-01, -1.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.081831 6 C dyz 311 2.846759 10 C s
282 -2.605018 9 C s 369 2.329930 12 C s
200 -2.210594 7 C dxz 340 -2.091083 11 C s
387 -2.041477 12 C dyz 155 -2.006992 6 C s
265 1.845858 8 Br fxxz 142 1.664212 5 C dxz
Vector 263 Occ=0.000000D+00 E= 1.672600D+00
MO Center= -7.3D-01, 7.2D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.583858 11 C s 369 -6.839805 12 C s
126 -6.018131 5 C s 97 5.876099 4 C s
311 -5.335466 10 C s 155 4.843544 6 C s
161 4.466303 6 C py 103 4.130399 4 C py
342 3.891402 11 C py 371 3.833051 12 C py
Vector 264 Occ=0.000000D+00 E= 1.681261D+00
MO Center= -1.2D+00, 3.3D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.552630 4 C s 340 6.780907 11 C s
39 5.842311 2 C s 155 -5.601630 6 C s
370 5.458808 12 C px 185 -5.168999 7 C px
126 -4.915059 5 C s 157 4.381713 6 C py
156 4.127749 6 C px 68 -3.909123 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712949D+00
MO Center= -5.5D-01, -1.9D-01, -2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.614977 12 C s 39 -6.172967 2 C s
126 -5.219669 5 C s 315 -3.647986 10 C s
157 3.496663 6 C py 287 -3.461101 9 C px
185 -3.442766 7 C px 41 3.299671 2 C py
340 -3.185363 11 C s 430 3.193199 17 H s
Vector 266 Occ=0.000000D+00 E= 1.718191D+00
MO Center= -1.1D+00, 1.4D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.204604 6 C dxz 385 2.798791 12 C dxz
202 -2.666476 7 C dyz 358 2.072373 11 C dyz
298 -1.603238 9 C dxz 327 -1.548405 10 C dxz
144 1.410611 5 C dyz 300 -1.301126 9 C dyz
329 1.157646 10 C dyz 267 -1.135726 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740316D+00
MO Center= -1.2D+00, 6.9D-01, -6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.519109 6 C s 184 -7.969876 7 C s
311 -7.685668 10 C s 126 -6.802224 5 C s
340 6.557715 11 C s 369 -5.873486 12 C s
97 5.746409 4 C s 209 5.758133 8 Br s
282 4.641603 9 C s 68 -4.550095 3 C s
Vector 268 Occ=0.000000D+00 E= 1.759185D+00
MO Center= 1.6D-01, -1.4D-01, -1.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.590156 5 C s 157 -9.396358 6 C py
186 -8.285915 7 C py 189 7.326872 7 C px
97 -7.097736 4 C s 39 -6.823454 2 C s
369 6.816068 12 C s 210 -6.039812 8 Br s
371 6.018444 12 C py 209 -5.730841 8 Br s
Vector 269 Occ=0.000000D+00 E= 1.864925D+00
MO Center= -1.7D+00, 6.1D-01, -6.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.603709 12 C py 68 6.022952 3 C s
156 5.921870 6 C px 186 -5.824193 7 C py
40 -5.662400 2 C px 340 5.671189 11 C s
39 -4.679048 2 C s 370 4.655001 12 C px
369 4.360814 12 C s 157 -4.168593 6 C py
Vector 270 Occ=0.000000D+00 E= 1.905295D+00
MO Center= -2.5D+00, 1.3D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.483173 2 C dyz 385 -1.956684 12 C dxz
209 1.724853 8 Br s 28 -1.702227 1 O dyz
84 1.632251 3 C dxz 171 -1.607948 6 C dxz
144 -1.496781 5 C dyz 113 1.325010 4 C dxz
387 1.170618 12 C dyz 86 1.089613 3 C dyz
Vector 271 Occ=0.000000D+00 E= 1.917114D+00
MO Center= 1.7D-01, 1.3D+00, -6.1D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 21.165543 8 Br s 241 -8.417745 8 Br dxx
210 7.289148 8 Br s 208 -7.132116 8 Br s
246 -6.424334 8 Br dzz 244 -6.095962 8 Br dyy
126 5.395722 5 C s 68 -4.299560 3 C s
247 -3.974716 8 Br dxx 250 -3.721802 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930836D+00
MO Center= 4.1D-01, -5.6D-01, 5.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.526345 8 Br s 126 -11.299024 5 C s
282 -9.838532 9 C s 68 -9.246261 3 C s
155 9.217802 6 C s 97 8.799696 4 C s
157 8.474515 6 C py 371 -8.439586 12 C py
340 -8.174810 11 C s 39 7.715963 2 C s
Vector 273 Occ=0.000000D+00 E= 1.944193D+00
MO Center= -3.2D-01, -1.7D+00, -3.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 28.089060 8 Br s 210 11.691512 8 Br s
241 -10.090445 8 Br dxx 208 -9.302116 8 Br s
282 8.638048 9 C s 244 -8.464972 8 Br dyy
246 -8.465465 8 Br dzz 189 -5.422431 7 C px
247 -5.087806 8 Br dxx 312 -5.048099 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970703D+00
MO Center= 7.5D-01, -7.8D-02, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.568459 8 Br s 210 15.709804 8 Br s
208 -14.085434 8 Br s 241 -14.038517 8 Br dxx
244 -13.066739 8 Br dyy 246 -12.552047 8 Br dzz
156 -9.740113 6 C px 282 8.607530 9 C s
126 8.033659 5 C s 252 -7.592747 8 Br dzz
Vector 275 Occ=0.000000D+00 E= 1.989688D+00
MO Center= 1.3D+00, 1.6D-01, 1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.025321 4 C s 126 -6.090216 5 C s
68 -5.888476 3 C s 157 4.569720 6 C py
39 3.719701 2 C s 69 -3.602531 3 C px
112 -3.389613 4 C dxy 371 -3.287466 12 C py
127 3.142484 5 C px 83 -3.002985 3 C dxy
Vector 276 Occ=0.000000D+00 E= 1.991457D+00
MO Center= 7.2D-01, 6.8D-01, -2.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.229548 4 C s 126 -7.120986 5 C s
68 -6.825480 3 C s 157 5.055104 6 C py
69 -4.364442 3 C px 39 4.169954 2 C s
112 -4.147064 4 C dxy 83 -3.692084 3 C dxy
127 3.608029 5 C px 371 -3.519988 12 C py
Vector 277 Occ=0.000000D+00 E= 2.015031D+00
MO Center= -1.8D+00, 8.5D-01, -4.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.980062 8 Br s 340 -2.687307 11 C s
311 2.672354 10 C s 55 -2.481849 2 C dxz
282 -2.011291 9 C s 184 1.880965 7 C s
157 1.860399 6 C py 371 -1.853616 12 C py
68 -1.832596 3 C s 26 -1.780683 1 O dxz
Vector 278 Occ=0.000000D+00 E= 2.017918D+00
MO Center= -9.6D-01, -1.4D+00, -8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.997890 10 C s 340 -11.189741 11 C s
209 10.268457 8 Br s 282 -9.136367 9 C s
369 6.500158 12 C s 184 6.388684 7 C s
157 5.482167 6 C py 371 -5.388882 12 C py
185 -5.354199 7 C px 341 -5.203620 11 C px
Vector 279 Occ=0.000000D+00 E= 2.038208D+00
MO Center= 2.4D+00, -8.9D-01, 1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.229326 8 Br fyyz 270 -2.145133 8 Br fyyz
209 1.483020 8 Br s 262 -1.185295 8 Br fzzz
257 0.935312 8 Br fxyz 272 0.888107 8 Br fzzz
340 -0.606336 11 C s 267 -0.587757 8 Br fxyz
311 0.488148 10 C s 255 0.483452 8 Br fxxz
Vector 280 Occ=0.000000D+00 E= 2.062838D+00
MO Center= 2.2D-01, 1.1D-01, -9.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.857003 8 Br s 210 4.244113 8 Br s
241 -3.621240 8 Br dxx 246 -3.497544 8 Br dzz
370 -3.505638 12 C px 340 -3.381815 11 C s
208 -3.334584 8 Br s 315 3.237361 10 C s
188 -2.964848 7 C s 56 -2.486487 2 C dyy
Vector 281 Occ=0.000000D+00 E= 2.068806D+00
MO Center= 1.9D+00, -6.0D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 3.995590 8 Br fxyz 267 -2.811971 8 Br fxyz
209 -2.193426 8 Br s 243 -1.716154 8 Br dxz
219 1.534822 8 Br pz 255 -1.462461 8 Br fxxz
237 1.397912 8 Br dxz 162 -1.064947 6 C pz
191 0.939664 7 C pz 265 0.893765 8 Br fxxz
Vector 282 Occ=0.000000D+00 E= 2.074926D+00
MO Center= 2.0D+00, -9.3D-01, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.599990 8 Br pz 243 -2.530839 8 Br dxz
257 -2.341007 8 Br fxyz 255 -2.176954 8 Br fxxz
237 2.072424 8 Br dxz 209 -1.996884 8 Br s
267 1.541653 8 Br fxyz 216 1.490860 8 Br pz
270 -1.469642 8 Br fyyz 265 1.090444 8 Br fxxz
Vector 283 Occ=0.000000D+00 E= 2.084348D+00
MO Center= 1.5D+00, -9.4D-01, 5.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.647365 8 Br s 210 6.380292 8 Br s
244 -5.952376 8 Br dyy 282 5.883160 9 C s
208 -5.600272 8 Br s 184 -5.277670 7 C s
311 -4.902760 10 C s 241 -4.653817 8 Br dxx
246 -4.535538 8 Br dzz 340 4.491049 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107340D+00
MO Center= 9.8D-01, -3.7D-01, 2.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.650261 8 Br s 210 12.356296 8 Br s
369 -10.166519 12 C s 246 -9.708538 8 Br dzz
208 -9.439055 8 Br s 244 -8.353794 8 Br dyy
156 -8.015359 6 C px 241 -7.064443 8 Br dxx
370 -6.133263 12 C px 189 -5.653229 7 C px
Vector 285 Occ=0.000000D+00 E= 2.117059D+00
MO Center= 2.3D+00, -8.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.594823 8 Br s 255 -2.829252 8 Br fxxz
265 2.326794 8 Br fxxz 243 1.683396 8 Br dxz
210 1.662764 8 Br s 260 1.387703 8 Br fyyz
208 -1.362811 8 Br s 246 -1.324642 8 Br dzz
249 -1.307394 8 Br dxz 237 -1.200004 8 Br dxz
Vector 286 Occ=0.000000D+00 E= 2.124098D+00
MO Center= 1.3D+00, -7.1D-02, 5.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.296626 7 C px 155 4.260265 6 C s
209 4.116189 8 Br s 169 3.282712 6 C dxx
383 -3.052491 12 C dxx 141 2.763130 5 C dxy
218 -2.609101 8 Br py 157 -2.481014 6 C py
365 -2.453936 12 C s 93 2.344431 4 C s
Vector 287 Occ=0.000000D+00 E= 2.146686D+00
MO Center= 9.7D-01, -4.4D-01, 3.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.557600 8 Br s 155 7.231788 6 C s
186 -6.954549 7 C py 184 -6.740576 7 C s
157 -5.336596 6 C py 218 5.153479 8 Br py
210 4.975082 8 Br s 156 3.598735 6 C px
283 -3.459457 9 C px 246 -3.383981 8 Br dzz
Vector 288 Occ=0.000000D+00 E= 2.181932D+00
MO Center= -5.6D-01, 1.6D-01, -2.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.578950 12 C dyy 97 -4.144224 4 C s
40 -3.985025 2 C px 68 3.942585 3 C s
126 3.537535 5 C s 282 -3.500024 9 C s
209 3.410908 8 Br s 430 -3.312060 17 H s
297 -3.187019 9 C dxy 315 -2.944117 10 C s
Vector 289 Occ=0.000000D+00 E= 2.218206D+00
MO Center= 1.4D+00, -1.7D-01, 5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.975166 8 Br s 155 -8.899188 6 C s
186 7.438571 7 C py 340 6.511380 11 C s
282 6.240428 9 C s 218 -5.947801 8 Br py
210 5.458204 8 Br s 189 -5.169717 7 C px
156 -4.193161 6 C px 311 -3.630306 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249567D+00
MO Center= -7.9D-01, 6.4D-01, -4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.296604 8 Br s 140 8.057037 5 C dxx
420 -7.156083 16 H s 122 6.420926 5 C s
114 -5.676752 4 C dyy 410 5.227214 15 H s
93 -4.989138 4 C s 210 4.661718 8 Br s
126 -4.445233 5 C s 172 -4.439972 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254950D+00
MO Center= 1.0D+00, -1.5D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.911552 8 Br s 210 7.565474 8 Br s
155 -6.767430 6 C s 244 -5.070866 8 Br dyy
208 -4.971803 8 Br s 400 -4.821193 14 H s
223 -4.796720 8 Br px 246 -4.715623 8 Br dzz
268 4.233064 8 Br fxzz 241 -4.099947 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.296055D+00
MO Center= -4.4D-01, -1.8D-01, -3.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.563425 10 C dyy 440 -7.579389 18 H s
209 7.336106 8 Br s 307 7.185176 10 C s
354 -6.509976 11 C dxx 410 -5.615894 15 H s
450 5.545922 19 H s 400 5.384964 14 H s
336 -5.290627 11 C s 157 5.097464 6 C py
Vector 293 Occ=0.000000D+00 E= 2.339484D+00
MO Center= 2.5D+00, -9.2D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.551672 8 Br pz 216 15.208702 8 Br pz
222 -8.914967 8 Br pz 265 -8.659793 8 Br fxxz
270 -8.648484 8 Br fyyz 272 -8.648100 8 Br fzzz
255 -7.511406 8 Br fxxz 260 -7.480423 8 Br fyyz
262 -7.478431 8 Br fzzz 225 4.699750 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.345560D+00
MO Center= -1.3D-01, -1.7D-01, -9.6D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.537850 8 Br s 210 10.592221 8 Br s
184 -9.068410 7 C s 223 -6.647760 8 Br px
39 -6.186217 2 C s 450 -6.108232 19 H s
217 -6.034779 8 Br px 354 5.798609 11 C dxx
189 -5.526414 7 C px 384 5.102379 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.366941D+00
MO Center= -1.6D+00, 6.1D-01, -5.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.202268 1 O s 390 -6.873030 13 H s
155 6.731929 6 C s 184 -6.736671 7 C s
218 5.919722 8 Br py 420 -5.165794 16 H s
140 5.122564 5 C dxx 12 4.544581 1 O py
311 -4.470376 10 C s 410 4.425040 15 H s
Vector 296 Occ=0.000000D+00 E= 2.407773D+00
MO Center= -2.0D-01, 2.1D-01, -5.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.810836 8 Br s 10 -7.003505 1 O s
184 -6.992294 7 C s 218 6.238355 8 Br py
210 6.071692 8 Br s 223 -4.993298 8 Br px
217 -4.093966 8 Br px 390 3.757629 13 H s
254 -3.684901 8 Br fxxy 384 3.660058 12 C dxy
Vector 297 Occ=0.000000D+00 E= 2.438407D+00
MO Center= -2.2D+00, 7.7D-01, -7.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.550244 8 Br s 10 -10.465087 1 O s
39 -8.114871 2 C s 53 7.725200 2 C dxx
354 7.709265 11 C dxx 369 7.161632 12 C s
450 -6.995703 19 H s 440 6.900982 18 H s
68 6.855208 3 C s 311 6.279681 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484915D+00
MO Center= 1.2D-01, 4.0D-01, 8.9D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.723552 5 C s 209 9.111209 8 Br s
97 -8.712239 4 C s 282 -8.265015 9 C s
140 -7.552237 5 C dxx 410 -7.111858 15 H s
420 7.022385 16 H s 112 6.262844 4 C dxy
198 -6.000325 7 C dxx 114 5.864319 4 C dyy
Vector 299 Occ=0.000000D+00 E= 2.495587D+00
MO Center= 4.5D-01, -8.3D-02, 9.1D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 21.807454 8 Br s 210 9.155244 8 Br s
185 -7.641698 7 C px 217 -6.012717 8 Br px
184 -5.770803 7 C s 246 -5.594046 8 Br dzz
244 -5.467796 8 Br dyy 170 5.291048 6 C dxy
189 -5.173446 7 C px 208 -5.184736 8 Br s
Vector 300 Occ=0.000000D+00 E= 2.542450D+00
MO Center= 1.0D+00, -4.6D-01, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.715021 8 Br py 215 11.862422 8 Br py
264 -7.820582 8 Br fxxy 184 7.093302 7 C s
221 -7.036186 8 Br py 269 -7.007745 8 Br fyyy
311 7.032093 10 C s 271 -6.922163 8 Br fyzz
210 -6.403321 8 Br s 340 -6.404824 11 C s
Vector 301 Occ=0.000000D+00 E= 2.562226D+00
MO Center= -1.5D+00, 9.9D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.776555 8 Br py 68 8.640366 3 C s
97 -8.427564 4 C s 215 7.311032 8 Br py
189 6.622362 7 C px 83 6.090115 3 C dxy
209 -5.945073 8 Br s 112 5.728218 4 C dxy
54 5.626642 2 C dxy 160 -5.592090 6 C px
Vector 302 Occ=0.000000D+00 E= 2.612610D+00
MO Center= -3.2D-01, 9.6D-02, -2.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.490806 8 Br s 209 -9.225802 8 Br s
184 9.018542 7 C s 217 8.937265 8 Br px
170 8.636898 6 C dxy 384 8.422177 12 C dxy
189 6.980497 7 C px 223 6.037912 8 Br px
214 5.168111 8 Br px 155 -5.109424 6 C s
Vector 303 Occ=0.000000D+00 E= 2.635384D+00
MO Center= -7.7D-01, 6.7D-01, -4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.092556 8 Br px 170 3.057448 6 C dxy
384 2.985403 12 C dxy 210 -2.605104 8 Br s
184 2.528297 7 C s 189 2.086441 7 C px
219 -2.034952 8 Br pz 223 1.873393 8 Br px
214 1.790733 8 Br px 155 -1.542220 6 C s
Vector 304 Occ=0.000000D+00 E= 2.649893D+00
MO Center= -8.2D-01, -8.4D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.619192 8 Br pz 183 0.608049 7 C pz
209 -0.608532 8 Br s 310 0.600093 10 C pz
281 0.563824 9 C pz 155 -0.556883 6 C s
38 -0.531086 2 C pz 306 -0.529128 10 C pz
179 -0.511527 7 C pz 339 0.511874 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778370D+00
MO Center= -1.9D+00, 9.4D-01, -6.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.132751 8 Br px 209 10.091825 8 Br s
214 6.383864 8 Br px 189 5.012861 7 C px
39 4.080153 2 C s 210 -3.954239 8 Br s
263 -3.963206 8 Br fxxx 266 -3.870445 8 Br fxyy
268 -3.876743 8 Br fxzz 220 -3.756333 8 Br px
Vector 306 Occ=0.000000D+00 E= 2.792580D+00
MO Center= -1.6D+00, 4.0D-01, -8.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.128670 8 Br px 376 -1.010543 12 C pz
209 0.981987 8 Br s 67 0.922465 3 C pz
339 -0.864667 11 C pz 162 0.778645 6 C pz
63 -0.683291 3 C pz 39 0.663227 2 C s
214 0.648416 8 Br px 335 0.646161 11 C pz
Vector 307 Occ=0.000000D+00 E= 2.806766D+00
MO Center= -5.2D-01, -4.9D-01, -3.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.261542 8 Br s 217 7.695574 8 Br px
214 4.409162 8 Br px 208 -3.009121 8 Br s
263 -2.933139 8 Br fxxx 268 -2.815106 8 Br fxzz
241 -2.729181 8 Br dxx 246 -2.741154 8 Br dzz
244 -2.661909 8 Br dyy 220 -2.606081 8 Br px
Vector 308 Occ=0.000000D+00 E= 2.813841D+00
MO Center= -8.1D-02, 8.4D-01, 1.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.544471 8 Br s 217 12.573077 8 Br px
214 7.201946 8 Br px 208 -4.805026 8 Br s
263 -4.620928 8 Br fxxx 241 -4.569215 8 Br dxx
282 4.516115 9 C s 268 -4.369660 8 Br fxzz
246 -4.314091 8 Br dzz 220 -4.207756 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.823087D+00
MO Center= -7.0D-02, 6.6D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.753762 8 Br s 217 10.470987 8 Br px
214 5.996857 8 Br px 282 4.062512 9 C s
208 -3.906757 8 Br s 263 -3.800171 8 Br fxxx
241 -3.777538 8 Br dxx 268 -3.632537 8 Br fxzz
220 -3.494789 8 Br px 246 -3.477331 8 Br dzz
Vector 310 Occ=0.000000D+00 E= 2.838851D+00
MO Center= -8.4D-01, -5.5D-01, -5.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.090982 9 C pz 162 -0.832721 6 C pz
376 0.782024 12 C pz 277 -0.777748 9 C pz
368 0.769729 12 C pz 267 0.654214 8 Br fxyz
202 0.571915 7 C dyz 364 -0.543054 12 C pz
96 0.534276 4 C pz 154 -0.535886 6 C pz
Vector 311 Occ=0.000000D+00 E= 2.842419D+00
MO Center= -8.0D-01, 7.1D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.859296 5 C pz 67 -0.696697 3 C pz
310 0.683287 10 C pz 121 -0.610689 5 C pz
96 -0.581500 4 C pz 38 0.560211 2 C pz
339 -0.559323 11 C pz 63 0.502781 3 C pz
183 -0.486854 7 C pz 306 -0.487928 10 C pz
Vector 312 Occ=0.000000D+00 E= 2.895226D+00
MO Center= -6.7D-01, 1.8D+00, -5.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.839396 12 C s 156 6.175001 6 C px
370 5.626373 12 C px 217 -5.409274 8 Br px
40 -4.634478 2 C px 155 -4.554532 6 C s
410 4.180716 15 H s 10 -4.157113 1 O s
68 3.848754 3 C s 189 -3.285333 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917801D+00
MO Center= -9.9D-01, -1.0D+00, -6.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.070011 8 Br s 155 -8.609163 6 C s
185 -6.371532 7 C px 39 6.211434 2 C s
217 5.219318 8 Br px 440 -4.961641 18 H s
157 4.691137 6 C py 184 4.546707 7 C s
370 3.950449 12 C px 208 -3.916666 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925922D+00
MO Center= -8.9D-01, 3.0D-01, -4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.144650 8 Br s 162 1.034160 6 C pz
154 0.979022 6 C pz 38 -0.785139 2 C pz
368 0.776576 12 C pz 155 -0.751215 6 C s
150 -0.648704 6 C pz 183 -0.604462 7 C pz
202 -0.606737 7 C dyz 376 -0.589848 12 C pz
Vector 315 Occ=0.000000D+00 E= 3.026787D+00
MO Center= -6.9D-01, 2.0D-02, -4.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.350367 8 Br s 217 5.271625 8 Br px
184 4.202807 7 C s 156 -3.608906 6 C px
369 -3.341204 12 C s 370 -3.261934 12 C px
214 3.037608 8 Br px 186 2.800765 7 C py
420 -2.793126 16 H s 430 -2.764037 17 H s
Vector 316 Occ=0.000000D+00 E= 3.041399D+00
MO Center= -8.4D-01, 4.5D-01, -5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.677563 9 C s 68 4.255486 3 C s
420 -3.935895 16 H s 157 3.709390 6 C py
340 -3.627110 11 C s 341 -3.545628 11 C px
371 -3.502368 12 C py 127 3.460238 5 C px
126 -3.435122 5 C s 450 -3.418145 19 H s
Vector 317 Occ=0.000000D+00 E= 3.050219D+00
MO Center= -9.3D-01, 3.1D-01, -5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.709525 7 C pz 267 0.702721 8 Br fxyz
162 -0.644276 6 C pz 51 0.631457 2 C dyz
323 0.616780 10 C dyz 379 0.593432 12 C dxz
184 0.546812 7 C s 165 -0.521207 6 C dxz
350 0.522003 11 C dxz 155 -0.511902 6 C s
Vector 318 Occ=0.000000D+00 E= 3.067492D+00
MO Center= -1.1D+00, -9.9D-01, -6.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.170767 8 Br s 184 4.720907 7 C s
217 3.818529 8 Br px 282 -3.787351 9 C s
283 2.246199 9 C px 185 -2.222686 7 C px
214 2.159660 8 Br px 341 2.126429 11 C px
430 -2.134182 17 H s 284 -1.994815 9 C py
Vector 319 Occ=0.000000D+00 E= 3.080378D+00
MO Center= -4.5D-01, 1.4D+00, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.206439 8 Br s 39 -4.856227 2 C s
370 -4.133608 12 C px 155 3.969492 6 C s
217 3.372301 8 Br px 184 3.324281 7 C s
218 -3.322765 8 Br py 127 3.224375 5 C px
156 -2.937802 6 C px 420 -2.317993 16 H s
Vector 320 Occ=0.000000D+00 E= 3.082870D+00
MO Center= -7.7D-01, 7.6D-01, -5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.684765 8 Br s 39 -2.550939 2 C s
155 2.392399 6 C s 370 -2.255948 12 C px
217 1.909855 8 Br px 218 -1.868674 8 Br py
127 1.807135 5 C px 156 -1.612407 6 C px
184 1.474835 7 C s 126 -1.416530 5 C s
Vector 321 Occ=0.000000D+00 E= 3.135016D+00
MO Center= -7.7D-01, 9.7D-01, -4.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.127028 6 C pz 368 -0.973367 12 C pz
162 0.901683 6 C pz 158 -0.891712 6 C pz
376 -0.867380 12 C pz 372 0.802610 12 C pz
96 0.750651 4 C pz 67 -0.730312 3 C pz
150 -0.707157 6 C pz 142 0.646252 5 C dxz
Vector 322 Occ=0.000000D+00 E= 3.152512D+00
MO Center= -8.2D-01, -2.3D-01, -5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.956001 7 C pz 339 -0.895611 11 C pz
387 -0.799167 12 C dyz 310 0.782268 10 C pz
329 0.746463 10 C dyz 173 0.742007 6 C dyz
356 -0.722673 11 C dxz 38 0.686222 2 C pz
300 -0.685477 9 C dyz 281 -0.681399 9 C pz
Vector 323 Occ=0.000000D+00 E= 3.206515D+00
MO Center= -1.7D+00, 9.0D-01, -7.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.057136 1 O s 68 -3.528708 3 C s
39 3.376156 2 C s 14 -2.950702 1 O s
156 2.889444 6 C px 40 2.378575 2 C px
155 2.323815 6 C s 186 -2.242577 7 C py
27 -1.835294 1 O dyy 341 -1.823552 11 C px
Vector 324 Occ=0.000000D+00 E= 3.210480D+00
MO Center= -9.8D-01, 2.7D-01, -6.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.328646 1 O s 323 -0.793106 10 C dyz
39 0.669869 2 C s 107 0.672037 4 C dxz
14 -0.665885 1 O s 78 -0.636300 3 C dxz
138 0.616584 5 C dyz 294 -0.565348 9 C dyz
329 0.507715 10 C dyz 51 0.500416 2 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215852D+00
MO Center= -8.0D-01, 3.3D-02, -5.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.834508 10 C dxz 292 0.776770 9 C dxz
109 0.678374 4 C dyz 10 -0.660226 1 O s
68 0.659914 3 C s 352 -0.614067 11 C dyz
155 -0.582866 6 C s 327 0.527546 10 C dxz
298 -0.521132 9 C dxz 80 0.513871 3 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226830D+00
MO Center= -1.0D+00, 1.5D-01, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.564495 6 C s 184 -4.516768 7 C s
340 -4.077159 11 C s 68 -3.946291 3 C s
282 -3.905613 9 C s 186 -3.419767 7 C py
440 2.351219 18 H s 10 2.192236 1 O s
40 2.182776 2 C px 209 2.177264 8 Br s
Vector 327 Occ=0.000000D+00 E= 3.255299D+00
MO Center= -9.7D-01, -1.2D-01, -6.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.640363 6 C s 157 -4.499934 6 C py
185 3.932222 7 C px 370 -3.751422 12 C px
209 -3.555323 8 Br s 186 -3.447552 7 C py
184 -3.359095 7 C s 39 -3.183021 2 C s
371 2.588655 12 C py 41 2.419512 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297110D+00
MO Center= -8.7D-01, 1.8D+00, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.926369 5 C dxz 86 0.903177 3 C dyz
80 -0.842148 3 C dyz 49 0.803644 2 C dxz
115 -0.714875 4 C dyz 142 -0.662367 5 C dxz
51 0.648166 2 C dyz 109 0.600504 4 C dyz
57 -0.478982 2 C dyz 55 -0.454468 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307970D+00
MO Center= -1.3D+00, 7.6D-01, -6.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.116585 1 O s 369 -5.706651 12 C s
155 5.420344 6 C s 370 -5.178160 12 C px
68 -5.091335 3 C s 156 -4.817223 6 C px
40 3.646779 2 C px 217 -3.291693 8 Br px
184 3.248078 7 C s 315 2.137490 10 C s
Vector 330 Occ=0.000000D+00 E= 3.316190D+00
MO Center= -1.0D+00, -1.4D-01, -5.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.291783 7 C s 39 -5.754854 2 C s
126 5.756836 5 C s 156 -5.228107 6 C px
369 -4.397014 12 C s 370 -3.946430 12 C px
340 -3.491652 11 C s 68 2.960413 3 C s
97 -2.933638 4 C s 311 -2.876251 10 C s
Vector 331 Occ=0.000000D+00 E= 3.317812D+00
MO Center= -7.8D-01, -9.3D-01, -6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.620725 7 C s 156 -1.473015 6 C px
126 1.354233 5 C s 39 -1.225402 2 C s
370 -1.221107 12 C px 369 -1.078945 12 C s
340 -1.020842 11 C s 294 -0.899314 9 C dyz
300 0.880834 9 C dyz 350 0.804611 11 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336180D+00
MO Center= -1.6D+00, 2.8D-01, -7.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.000113 1 O s 282 -3.428084 9 C s
340 -3.319066 11 C s 40 3.259969 2 C px
370 -3.263645 12 C px 410 -2.961935 15 H s
97 2.701689 4 C s 384 -2.518782 12 C dxy
170 -2.232714 6 C dxy 156 -2.098137 6 C px
Vector 333 Occ=0.000000D+00 E= 3.355978D+00
MO Center= -9.9D-01, 8.1D-02, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.416839 4 C s 369 -1.759806 12 C s
156 -1.419202 6 C px 10 1.183376 1 O s
155 0.994532 6 C s 370 -0.987269 12 C px
40 0.857111 2 C px 311 -0.854120 10 C s
69 -0.797859 3 C px 352 0.772615 11 C dyz
Vector 334 Occ=0.000000D+00 E= 3.361182D+00
MO Center= -8.8D-01, 7.4D-01, -5.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.436586 4 C s 369 -4.864259 12 C s
155 4.363179 6 C s 156 -4.375553 6 C px
10 4.293640 1 O s 370 -3.291051 12 C px
69 -2.927535 3 C px 400 -2.941099 14 H s
209 -2.891348 8 Br s 311 -2.821692 10 C s
Vector 335 Occ=0.000000D+00 E= 3.370949D+00
MO Center= -6.0D-01, 9.2D-01, -3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 2.390741 10 C s 155 -1.513914 6 C s
282 -1.432059 9 C s 369 0.927011 12 C s
126 0.907940 5 C s 430 -0.893072 17 H s
167 0.853782 6 C dyz 450 -0.843379 19 H s
283 0.836357 9 C px 340 -0.835151 11 C s
Vector 336 Occ=0.000000D+00 E= 3.379874D+00
MO Center= -8.8D-01, -1.9D-01, -6.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.456848 10 C s 155 -6.250703 6 C s
282 -5.912709 9 C s 430 -3.789325 17 H s
126 3.607200 5 C s 450 -3.549892 19 H s
217 -3.497940 8 Br px 283 3.382863 9 C px
185 -3.204862 7 C px 370 3.123961 12 C px
Vector 337 Occ=0.000000D+00 E= 3.385499D+00
MO Center= -7.8D-01, 1.2D+00, -5.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.387467 6 C dxy 384 3.297563 12 C dxy
369 2.964525 12 C s 217 -2.884453 8 Br px
209 -2.446847 8 Br s 68 2.345070 3 C s
440 2.277317 18 H s 282 -2.173419 9 C s
103 -1.996487 4 C py 198 -1.925897 7 C dxx
Vector 338 Occ=0.000000D+00 E= 3.395509D+00
MO Center= -1.0D+00, 5.4D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.030127 12 C s 155 5.694260 6 C s
68 -3.933400 3 C s 311 -3.536723 10 C s
39 3.469496 2 C s 282 -3.478978 9 C s
186 -3.175840 7 C py 97 -2.841320 4 C s
156 2.757144 6 C px 209 2.365574 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408272D+00
MO Center= -1.1D+00, 5.1D-01, -6.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.523186 12 C s 39 -4.971362 2 C s
340 -4.587254 11 C s 282 -3.835137 9 C s
155 3.590606 6 C s 40 -3.385248 2 C px
341 -3.128132 11 C px 97 -2.982514 4 C s
440 2.568007 18 H s 209 -2.446357 8 Br s
Vector 340 Occ=0.000000D+00 E= 3.442223D+00
MO Center= -2.9D-01, 5.5D-01, -3.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.456849 7 C s 282 -4.222688 9 C s
284 -2.879440 9 C py 39 -2.842084 2 C s
185 -2.784462 7 C px 311 2.562608 10 C s
370 -2.482708 12 C px 156 -2.437560 6 C px
209 2.389193 8 Br s 430 -2.399226 17 H s
Vector 341 Occ=0.000000D+00 E= 3.459869D+00
MO Center= -1.3D+00, 5.5D-01, -6.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.871304 6 C pz 372 -0.792771 12 C pz
51 0.787680 2 C dyz 55 0.762404 2 C dxz
107 -0.764562 4 C dxz 352 -0.739908 11 C dyz
292 -0.732265 9 C dxz 49 -0.723892 2 C dxz
376 0.711450 12 C pz 162 -0.676480 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.474067D+00
MO Center= -6.8D-01, -2.4D-01, -5.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.433271 10 C s 282 -5.867017 9 C s
217 4.682853 8 Br px 369 4.499372 12 C s
155 -4.345293 6 C s 340 -3.837687 11 C s
126 3.457016 5 C s 39 -3.273314 2 C s
313 2.747273 10 C py 214 2.606668 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492959D+00
MO Center= -4.6D-01, -2.7D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.804989 3 C s 187 -0.759462 7 C pz
321 0.760717 10 C dxz 294 -0.753438 9 C dyz
97 -0.734180 4 C s 196 -0.702992 7 C dyz
285 0.703650 9 C pz 171 0.676519 6 C dxz
300 0.635275 9 C dyz 165 -0.618712 6 C dxz
Vector 344 Occ=0.000000D+00 E= 3.499687D+00
MO Center= -8.5D-01, -1.2D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.696004 3 C s 97 -5.820137 4 C s
340 5.708229 11 C s 40 -4.343022 2 C px
217 -4.173422 8 Br px 311 -3.858900 10 C s
39 -3.599800 2 C s 155 -3.367151 6 C s
370 3.359172 12 C px 70 -3.189223 3 C py
Vector 345 Occ=0.000000D+00 E= 3.512584D+00
MO Center= -6.1D-01, 5.0D-01, -4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.983660 11 C s 369 -6.530069 12 C s
97 5.944838 4 C s 126 -5.607553 5 C s
311 -5.597285 10 C s 68 -5.568819 3 C s
157 5.169932 6 C py 155 5.100573 6 C s
282 4.516458 9 C s 127 4.395765 5 C px
Vector 346 Occ=0.000000D+00 E= 3.528818D+00
MO Center= -1.2D+00, 6.4D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.993919 5 C s 371 -5.256133 12 C py
97 -3.748373 4 C s 99 3.047288 4 C py
10 2.942562 1 O s 40 2.942026 2 C px
156 -2.760849 6 C px 341 -2.601163 11 C px
284 2.543854 9 C py 83 -2.526489 3 C dxy
Vector 347 Occ=0.000000D+00 E= 3.533249D+00
MO Center= -9.9D-01, 5.9D-01, -5.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.350153 5 C s 371 -3.070109 12 C py
282 2.602343 9 C s 156 -2.278388 6 C px
40 2.266348 2 C px 10 2.155920 1 O s
284 1.896403 9 C py 369 -1.872238 12 C s
311 -1.820097 10 C s 185 1.788990 7 C px
Vector 348 Occ=0.000000D+00 E= 3.549322D+00
MO Center= -8.2D-01, 3.0D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.424425 10 C s 369 10.376590 12 C s
68 9.688818 3 C s 97 -9.711457 4 C s
155 -9.158315 6 C s 282 -9.066267 9 C s
340 -6.675597 11 C s 370 6.243445 12 C px
156 5.969205 6 C px 184 5.177302 7 C s
Vector 349 Occ=0.000000D+00 E= 3.569557D+00
MO Center= -8.8D-01, 1.9D-01, -6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.965139 9 C dxz 84 0.905726 3 C dxz
113 0.866837 4 C dxz 292 0.838257 9 C dxz
327 -0.837919 10 C dxz 78 -0.758106 3 C dxz
381 0.752998 12 C dyz 107 -0.732276 4 C dxz
387 -0.727485 12 C dyz 97 0.703577 4 C s
Vector 350 Occ=0.000000D+00 E= 3.581614D+00
MO Center= -8.8D-01, 1.1D-01, -5.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.407136 11 C s 97 -3.697165 4 C s
184 -3.481695 7 C s 311 -2.765618 10 C s
217 -2.572458 8 Br px 39 -2.500878 2 C s
127 -2.502276 5 C px 99 2.152516 4 C py
371 2.159404 12 C py 126 1.973709 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589832D+00
MO Center= -9.9D-01, 1.1D+00, -5.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.027362 6 C dxz 57 0.971890 2 C dyz
165 -0.877050 6 C dxz 144 0.835697 5 C dyz
51 -0.762758 2 C dyz 138 -0.720449 5 C dyz
86 0.711151 3 C dyz 55 0.704902 2 C dxz
142 -0.690442 5 C dxz 49 -0.640406 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599206D+00
MO Center= -7.7D-01, 4.1D-01, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.155562 12 C dxz 162 1.006224 6 C pz
376 -0.928671 12 C pz 379 -0.913990 12 C dxz
171 0.788328 6 C dxz 115 -0.694954 4 C dyz
107 -0.670941 4 C dxz 109 0.670500 4 C dyz
113 0.673481 4 C dxz 329 -0.658466 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616689D+00
MO Center= -9.1D-01, -5.7D-01, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.047576 7 C dyz 162 0.955878 6 C pz
196 -0.918657 7 C dyz 358 0.879769 11 C dyz
356 -0.856120 11 C dxz 385 0.831997 12 C dxz
352 -0.816105 11 C dyz 379 -0.701026 12 C dxz
329 0.673229 10 C dyz 376 -0.671166 12 C pz
Vector 354 Occ=0.000000D+00 E= 3.624660D+00
MO Center= -7.6D-01, 1.9D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.991225 3 C s 39 -6.296393 2 C s
282 -6.073784 9 C s 369 5.474312 12 C s
156 4.963277 6 C px 184 4.962775 7 C s
155 -4.510329 6 C s 370 4.094100 12 C px
185 -3.013154 7 C px 340 2.898157 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632908D+00
MO Center= -1.0D+00, -7.2D-03, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.530406 5 C s 97 -4.338633 4 C s
184 -4.107456 7 C s 369 2.989677 12 C s
282 2.924973 9 C s 189 -2.538159 7 C px
127 -2.329666 5 C px 342 -2.030184 11 C py
160 2.018661 6 C px 157 -1.932421 6 C py
Vector 356 Occ=0.000000D+00 E= 3.658648D+00
MO Center= -1.0D+00, -5.0D-02, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.271759 11 C dxz 387 1.268996 12 C dyz
381 -0.957171 12 C dyz 142 0.804069 5 C dxz
343 0.790932 11 C pz 329 -0.775524 10 C dyz
372 -0.734673 12 C pz 327 -0.717327 10 C dxz
173 0.703270 6 C dyz 158 0.689358 6 C pz
Vector 357 Occ=0.000000D+00 E= 3.674686D+00
MO Center= -7.6D-01, 5.5D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.325598 6 C s 369 -8.730868 12 C s
311 -7.676837 10 C s 97 7.150159 4 C s
282 6.413798 9 C s 126 -4.968091 5 C s
340 4.895570 11 C s 68 -4.558503 3 C s
184 -4.508831 7 C s 370 -4.310400 12 C px
Vector 358 Occ=0.000000D+00 E= 3.691959D+00
MO Center= -7.7D-01, 9.3D-01, -4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.605667 2 C dxz 86 1.342770 3 C dyz
115 -1.250682 4 C dyz 142 1.160680 5 C dxz
158 1.122959 6 C pz 200 1.055367 7 C dxz
387 -1.025857 12 C dyz 372 -1.005974 12 C pz
42 0.983740 2 C pz 71 -0.972670 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717900D+00
MO Center= -9.7D-01, 6.3D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.177721 9 C dyz 200 1.115520 7 C dxz
329 -0.990483 10 C dyz 340 0.932265 11 C s
86 -0.868298 3 C dyz 144 0.872047 5 C dyz
115 0.854654 4 C dyz 184 -0.785221 7 C s
282 0.778581 9 C s 138 -0.740032 5 C dyz
Vector 360 Occ=0.000000D+00 E= 3.728554D+00
MO Center= -1.3D+00, 5.3D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.863593 11 C s 369 -10.082539 12 C s
157 -10.015778 6 C py 371 8.992342 12 C py
126 8.469774 5 C s 184 -6.103431 7 C s
185 5.927015 7 C px 156 -5.196142 6 C px
282 4.890630 9 C s 128 -3.927502 5 C py
Vector 361 Occ=0.000000D+00 E= 3.741366D+00
MO Center= -9.4D-01, 6.8D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.413802 5 C s 39 -11.610197 2 C s
157 -10.348937 6 C py 371 10.050870 12 C py
97 -8.836264 4 C s 68 8.565801 3 C s
340 8.572140 11 C s 40 -6.343252 2 C px
185 6.253872 7 C px 311 -5.915149 10 C s
Vector 362 Occ=0.000000D+00 E= 3.752225D+00
MO Center= -4.9D-01, 1.1D-01, -3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.748687 7 C s 39 8.081273 2 C s
282 -6.526688 9 C s 68 -6.490944 3 C s
155 -6.441992 6 C s 97 6.345682 4 C s
311 6.035832 10 C s 340 -5.461484 11 C s
370 3.790727 12 C px 341 -3.653258 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775523D+00
MO Center= -1.2D+00, 4.2D-01, -6.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.366202 3 C s 39 7.216386 2 C s
126 -5.616492 5 C s 97 5.017596 4 C s
184 4.397081 7 C s 282 -4.414725 9 C s
155 3.843433 6 C s 369 -3.682346 12 C s
157 3.458889 6 C py 70 3.377219 3 C py
Vector 364 Occ=0.000000D+00 E= 3.777808D+00
MO Center= -1.9D+00, 8.6D-01, -6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.899383 3 C s 39 3.595036 2 C s
126 -2.886698 5 C s 97 2.546990 4 C s
282 -2.525660 9 C s 184 2.338389 7 C s
155 2.115239 6 C s 369 -1.892837 12 C s
127 1.814194 5 C px 157 1.760391 6 C py
Vector 365 Occ=0.000000D+00 E= 3.817691D+00
MO Center= -6.7D-01, -1.4D-01, -4.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.447678 6 C dyz 387 -2.237064 12 C dyz
202 1.554300 7 C dyz 298 1.360170 9 C dxz
358 -1.239556 11 C dyz 327 1.202786 10 C dxz
142 1.188110 5 C dxz 171 -1.135302 6 C dxz
55 1.107266 2 C dxz 155 -1.093772 6 C s
Vector 366 Occ=0.000000D+00 E= 3.835631D+00
MO Center= -9.7D-01, 1.5D+00, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.795907 6 C s 184 -14.563221 7 C s
340 13.779588 11 C s 369 -13.782498 12 C s
311 -10.873880 10 C s 282 10.516986 9 C s
371 6.858426 12 C py 157 -6.380752 6 C py
341 5.443656 11 C px 185 4.519600 7 C px
Vector 367 Occ=0.000000D+00 E= 3.852048D+00
MO Center= -1.6D+00, 7.8D-01, -6.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.015665 6 C s 369 -3.857109 12 C s
39 3.061076 2 C s 126 -2.775551 5 C s
68 -2.538939 3 C s 97 2.453768 4 C s
385 2.060489 12 C dxz 184 -1.892604 7 C s
171 1.851586 6 C dxz 57 -1.700316 2 C dyz
Vector 368 Occ=0.000000D+00 E= 3.858587D+00
MO Center= -1.1D+00, -6.9D-01, -6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.903479 6 C s 369 -11.596488 12 C s
39 8.772952 2 C s 126 -8.659065 5 C s
68 -7.183694 3 C s 97 6.961201 4 C s
184 -6.168359 7 C s 340 4.674923 11 C s
40 4.188806 2 C px 311 -3.964147 10 C s
Vector 369 Occ=0.000000D+00 E= 3.877462D+00
MO Center= -6.2D-01, 2.7D-01, -4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.960842 12 C s 155 -13.467640 6 C s
39 -12.696193 2 C s 126 12.615365 5 C s
68 11.805800 3 C s 97 -9.610070 4 C s
157 -9.117187 6 C py 127 -6.291487 5 C px
186 -4.322172 7 C py 156 4.286309 6 C px
Vector 370 Occ=0.000000D+00 E= 3.910116D+00
MO Center= -8.6D-01, 7.6D-01, -4.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -16.787994 12 C s 155 16.317432 6 C s
39 9.332967 2 C s 68 -8.733756 3 C s
184 -8.733285 7 C s 112 6.419880 4 C dxy
370 -6.293486 12 C px 40 6.074407 2 C px
156 -5.806642 6 C px 282 5.826484 9 C s
Vector 371 Occ=0.000000D+00 E= 3.932855D+00
MO Center= -9.5D-01, -6.0D-02, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.275416 7 C s 39 10.782629 2 C s
170 -9.293882 6 C dxy 384 -9.078642 12 C dxy
282 -8.945001 9 C s 326 7.685968 10 C dxy
311 7.617565 10 C s 155 -6.986334 6 C s
340 -6.986937 11 C s 97 6.818714 4 C s
Vector 372 Occ=0.000000D+00 E= 3.955311D+00
MO Center= -1.1D+00, 2.3D+00, -6.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.786028 14 H pz 408 -0.673110 14 H pz
415 0.645740 15 H pz 80 -0.558440 3 C dyz
86 0.548849 3 C dyz 418 -0.503166 15 H pz
109 -0.476781 4 C dyz 200 -0.447025 7 C dxz
173 0.369994 6 C dyz 84 -0.364728 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.968428D+00
MO Center= -1.5D+00, -1.4D+00, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832720 6 C pz 445 0.818029 18 H pz
376 -0.702292 12 C pz 448 -0.669564 18 H pz
191 -0.641797 7 C pz 323 0.595296 10 C dyz
329 -0.478874 10 C dyz 455 0.459941 19 H pz
387 -0.440688 12 C dyz 435 0.439080 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.999064D+00
MO Center= -6.1D-01, 1.9D+00, -5.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.699113 14 H pz 408 -0.659909 14 H pz
415 -0.637265 15 H pz 86 0.621427 3 C dyz
418 0.576225 15 H pz 115 -0.507279 4 C dyz
435 -0.483232 17 H pz 300 0.475072 9 C dyz
80 -0.471498 3 C dyz 438 0.463608 17 H pz
Vector 375 Occ=0.000000D+00 E= 4.000758D+00
MO Center= -8.3D-01, -9.1D-01, -6.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.185996 3 C s 97 -1.161835 4 C s
112 0.926564 4 C dxy 435 0.752954 17 H pz
410 -0.711019 15 H s 356 0.705092 11 C dxz
438 -0.677392 17 H pz 455 -0.624072 19 H pz
39 -0.620604 2 C s 369 0.603271 12 C s
Vector 376 Occ=0.000000D+00 E= 4.005462D+00
MO Center= -1.2D+00, 1.4D+00, -6.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.938807 3 C s 97 -5.911617 4 C s
112 4.981835 4 C dxy 410 -3.864165 15 H s
83 3.294540 3 C dxy 326 3.061241 10 C dxy
126 2.865986 5 C s 369 2.871140 12 C s
39 -2.806812 2 C s 128 2.771113 5 C py
Vector 377 Occ=0.000000D+00 E= 4.022031D+00
MO Center= -1.1D+00, -9.1D-01, -8.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.680955 10 C dyz 445 -0.642807 18 H pz
448 0.636972 18 H pz 356 -0.606618 11 C dxz
455 0.602686 19 H pz 458 -0.574485 19 H pz
142 0.523267 5 C dxz 425 0.488095 16 H pz
323 -0.476785 10 C dyz 428 -0.465493 16 H pz
Vector 378 Occ=0.000000D+00 E= 4.041307D+00
MO Center= -2.4D+00, 1.3D+00, -8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.100638 2 C s 369 -5.425415 12 C s
97 3.931744 4 C s 365 2.946464 12 C s
282 -2.867974 9 C s 311 2.458068 10 C s
68 -2.395008 3 C s 386 2.359669 12 C dyy
430 -2.281767 17 H s 297 -2.184689 9 C dxy
Vector 379 Occ=0.000000D+00 E= 4.041989D+00
MO Center= 1.1D-01, 9.2D-01, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.078436 6 C pz 425 -0.899964 16 H pz
376 -0.886986 12 C pz 428 0.852626 16 H pz
142 -0.754882 5 C dxz 136 0.640589 5 C dxz
184 -0.608779 7 C s 129 -0.581345 5 C pz
191 -0.567168 7 C pz 455 0.509397 19 H pz
Vector 380 Occ=0.000000D+00 E= 4.047377D+00
MO Center= -9.3D-01, 1.6D-02, -5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.735229 6 C s 340 5.553985 11 C s
184 -5.376956 7 C s 369 -4.913809 12 C s
311 -4.393114 10 C s 140 3.625868 5 C dxx
126 -3.590794 5 C s 39 3.435646 2 C s
420 -3.254595 16 H s 97 3.156252 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065675D+00
MO Center= -8.2D-01, 3.9D-01, -4.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.017542 6 C s 369 -6.006293 12 C s
126 -5.049871 5 C s 97 3.741047 4 C s
140 3.705137 5 C dxx 420 -3.621364 16 H s
311 -3.066573 10 C s 370 -3.063255 12 C px
122 2.674924 5 C s 39 2.575398 2 C s
Vector 382 Occ=0.000000D+00 E= 4.102251D+00
MO Center= -5.7D-01, 4.2D-01, -4.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.636579 5 C s 97 -7.229475 4 C s
39 -7.091409 2 C s 68 5.823054 3 C s
430 -4.608279 17 H s 122 -4.183043 5 C s
157 -4.136463 6 C py 140 -4.061726 5 C dxx
155 -3.956160 6 C s 299 3.938158 9 C dyy
Vector 383 Occ=0.000000D+00 E= 4.123792D+00
MO Center= -8.9D-01, -1.0D-01, -5.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.852859 11 C s 311 -5.603118 10 C s
371 4.066901 12 C py 184 -4.039870 7 C s
354 -3.944392 11 C dxx 450 3.922428 19 H s
40 -3.483557 2 C px 170 3.089533 6 C dxy
370 3.066783 12 C px 10 -2.960393 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139164D+00
MO Center= -1.0D+00, 4.1D-01, -6.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.669097 9 C s 311 -11.610106 10 C s
369 -10.457667 12 C s 155 9.296219 6 C s
184 -8.648355 7 C s 68 -8.364006 3 C s
340 7.209678 11 C s 97 5.770586 4 C s
39 5.243125 2 C s 307 4.385797 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165769D+00
MO Center= -1.3D+00, 5.1D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.570448 11 C s 68 6.975698 3 C s
282 6.878312 9 C s 311 -6.727308 10 C s
126 5.557190 5 C s 184 -5.376113 7 C s
39 -5.053433 2 C s 369 -4.622181 12 C s
97 -4.089217 4 C s 386 4.057655 12 C dyy
Vector 386 Occ=0.000000D+00 E= 4.203446D+00
MO Center= -7.1D-01, 4.7D-01, -4.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.153451 4 C s 68 -5.544437 3 C s
311 5.475169 10 C s 93 -5.174634 4 C s
126 -4.121161 5 C s 307 -4.086621 10 C s
114 -3.351194 4 C dyy 111 -3.229636 4 C dxx
340 -3.177936 11 C s 410 2.996217 15 H s
Vector 387 Occ=0.000000D+00 E= 4.217278D+00
MO Center= -9.4D-01, 2.8D-01, -5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.034335 10 C s 282 -5.897315 9 C s
340 -5.734349 11 C s 184 3.717413 7 C s
172 -3.368336 6 C dyy 157 3.154423 6 C py
83 -2.657895 3 C dxy 297 2.641486 9 C dxy
341 -2.561834 11 C px 126 -2.524491 5 C s
Vector 388 Occ=0.000000D+00 E= 4.233915D+00
MO Center= -1.1D+00, -2.0D-03, -6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.269401 6 C s 68 -6.164778 3 C s
282 -5.932245 9 C s 126 -5.706828 5 C s
97 4.885004 4 C s 369 4.131435 12 C s
340 -3.601721 11 C s 170 -2.969061 6 C dxy
186 -2.845895 7 C py 185 -2.782300 7 C px
Vector 389 Occ=0.000000D+00 E= 4.262789D+00
MO Center= -1.2D+00, 1.5D-01, -6.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.955891 7 C s 68 -6.063873 3 C s
39 5.561171 2 C s 282 -5.185898 9 C s
369 -4.784757 12 C s 140 3.894692 5 C dxx
450 -3.752840 19 H s 354 3.732968 11 C dxx
420 -3.682239 16 H s 40 3.202602 2 C px
Vector 390 Occ=0.000000D+00 E= 4.269695D+00
MO Center= -1.9D+00, -2.3D-01, -8.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.290573 10 C s 184 -3.852453 7 C s
41 2.995545 2 C py 371 2.878127 12 C py
186 2.829423 7 C py 315 -2.795105 10 C s
217 -2.461976 8 Br px 283 2.328131 9 C px
101 2.111925 4 C s 326 2.102232 10 C dxy
Vector 391 Occ=0.000000D+00 E= 4.289683D+00
MO Center= -9.8D-01, 1.5D+00, -5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.434901 4 C s 155 -3.114685 6 C s
369 -3.099890 12 C s 450 -3.032728 19 H s
126 -2.992246 5 C s 41 -2.859540 2 C py
420 -2.821455 16 H s 370 2.673467 12 C px
127 2.617866 5 C px 122 2.596676 5 C s
Vector 392 Occ=0.000000D+00 E= 4.314408D+00
MO Center= -1.3D+00, 1.3D+00, -7.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.187342 6 C s 69 4.135411 3 C px
97 -4.077228 4 C s 98 3.897142 4 C px
369 3.909552 12 C s 283 3.758011 9 C px
311 3.376057 10 C s 312 3.297956 10 C px
186 2.811928 7 C py 342 -2.747585 11 C py
Vector 393 Occ=0.000000D+00 E= 4.354824D+00
MO Center= -3.4D-01, 7.0D-01, -3.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.542497 6 C s 128 -5.659269 5 C py
369 -5.545456 12 C s 157 -4.440437 6 C py
98 4.378969 4 C px 186 -4.087228 7 C py
41 3.997985 2 C py 283 -3.982681 9 C px
69 3.837535 3 C px 184 3.671484 7 C s
Vector 394 Occ=0.000000D+00 E= 4.367212D+00
MO Center= -1.1D+00, 7.6D-01, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.221680 5 C s 369 -5.550487 12 C s
41 -5.317438 2 C py 39 -4.533292 2 C s
69 -4.253223 3 C px 68 3.969940 3 C s
98 -3.899356 4 C px 297 3.645458 9 C dxy
128 3.584196 5 C py 97 -3.394203 4 C s
Vector 395 Occ=0.000000D+00 E= 4.388809D+00
MO Center= -6.3D-01, -2.1D-01, -5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.323842 6 C px 370 7.741213 12 C px
186 -6.436336 7 C py 342 6.440995 11 C py
340 -5.685226 11 C s 39 5.431047 2 C s
312 -5.200360 10 C px 283 -4.755881 9 C px
311 4.159565 10 C s 128 3.841964 5 C py
Vector 396 Occ=0.000000D+00 E= 4.408073D+00
MO Center= -2.0D+00, -4.2D-01, -9.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 7.580856 12 C px 156 7.433383 6 C px
342 5.958998 11 C py 155 -5.157228 6 C s
371 4.893213 12 C py 126 4.770788 5 C s
157 -4.394912 6 C py 186 -4.321895 7 C py
312 -4.092490 10 C px 283 -3.323207 9 C px
Vector 397 Occ=0.000000D+00 E= 4.418864D+00
MO Center= -1.6D-01, 2.6D-01, -2.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 9.682196 12 C px 156 9.389372 6 C px
41 -6.041568 2 C py 128 5.886089 5 C py
186 -4.462336 7 C py 198 4.357120 7 C dxx
218 4.253294 8 Br py 98 -3.969772 4 C px
217 -3.904148 8 Br px 342 3.303285 11 C py
Vector 398 Occ=0.000000D+00 E= 4.453005D+00
MO Center= -3.4D-01, 5.8D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.443047 7 C s 218 5.136876 8 Br py
420 4.814975 16 H s 140 -4.762154 5 C dxx
217 4.406464 8 Br px 39 -4.218010 2 C s
410 -4.075675 15 H s 450 -4.092288 19 H s
354 3.883693 11 C dxx 180 -3.694340 7 C s
Vector 399 Occ=0.000000D+00 E= 4.464094D+00
MO Center= 2.5D+00, -9.1D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.560871 8 Br pz 216 21.176689 8 Br pz
255 -14.195975 8 Br fxxz 260 -14.238086 8 Br fyyz
262 -14.250650 8 Br fzzz 265 -9.999396 8 Br fxxz
270 -9.967066 8 Br fyyz 272 -9.952054 8 Br fzzz
222 -9.224319 8 Br pz 225 4.004940 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587713D+00
MO Center= -3.2D-01, -4.7D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.335488 8 Br py 215 8.243006 8 Br py
340 6.742406 11 C s 384 6.330510 12 C dxy
184 -6.148953 7 C s 170 5.933180 6 C dxy
217 -5.714883 8 Br px 357 -5.581593 11 C dyy
254 -5.424113 8 Br fxxy 259 -5.449265 8 Br fyyy
Vector 401 Occ=0.000000D+00 E= 4.606539D+00
MO Center= 1.4D+00, -6.8D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 35.131808 8 Br py 215 18.899389 8 Br py
259 -12.458844 8 Br fyyy 261 -12.439985 8 Br fyzz
254 -12.341166 8 Br fxxy 271 -9.503073 8 Br fyzz
269 -9.437305 8 Br fyyy 264 -9.223027 8 Br fxxy
221 -8.544780 8 Br py 155 -4.940216 6 C s
Vector 402 Occ=0.000000D+00 E= 4.632029D+00
MO Center= -5.5D-01, 6.3D-01, -3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.278823 8 Br py 215 7.663794 8 Br py
126 7.101116 5 C s 97 -6.473972 4 C s
39 -5.593705 2 C s 170 5.230902 6 C dxy
259 -5.157518 8 Br fyyy 254 -5.110943 8 Br fxxy
384 5.067248 12 C dxy 261 -5.023320 8 Br fyzz
Vector 403 Occ=0.000000D+00 E= 4.641147D+00
MO Center= -5.7D-01, 1.8D-01, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.629239 8 Br py 215 6.797371 8 Br py
39 6.168297 2 C s 169 -5.555488 6 C dxx
155 5.463871 6 C s 151 -5.350617 6 C s
383 5.257206 12 C dxx 56 -5.093187 2 C dyy
365 4.973004 12 C s 369 -4.833354 12 C s
Vector 404 Occ=0.000000D+00 E= 4.706838D+00
MO Center= -5.8D-01, 9.8D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.383873 6 C s 68 -5.963333 3 C s
384 -5.765818 12 C dxy 170 -5.273042 6 C dxy
97 5.072661 4 C s 56 -5.000285 2 C dyy
83 4.935507 3 C dxy 151 -4.747363 6 C s
143 4.392113 5 C dyy 122 4.210194 5 C s
Vector 405 Occ=0.000000D+00 E= 4.736517D+00
MO Center= -8.2D-01, 3.6D-01, -5.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.573414 5 C s 170 3.302447 6 C dxy
68 3.233224 3 C s 209 -2.901245 8 Br s
218 2.783649 8 Br py 64 -2.233704 3 C s
56 2.184181 2 C dyy 143 -2.153774 5 C dyy
155 -2.035322 6 C s 450 2.016258 19 H s
Vector 406 Occ=0.000000D+00 E= 4.806427D+00
MO Center= 1.4D-01, -8.6D-01, -1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.112141 8 Br px 210 -10.183259 8 Br s
214 9.248858 8 Br px 282 8.678567 9 C s
369 -7.194267 12 C s 189 6.752605 7 C px
253 -6.379332 8 Br fxxx 258 -6.178582 8 Br fxzz
256 -5.804217 8 Br fxyy 209 -5.765763 8 Br s
Vector 407 Occ=0.000000D+00 E= 4.875379D+00
MO Center= -1.3D-01, 6.0D-01, -1.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.638562 8 Br px 214 9.501340 8 Br px
210 -8.436016 8 Br s 253 -6.456645 8 Br fxxx
258 -6.184244 8 Br fxzz 256 -6.119069 8 Br fxyy
209 -5.110584 8 Br s 268 -4.960091 8 Br fxzz
189 4.930178 7 C px 266 -4.681174 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.926371D+00
MO Center= -3.1D-01, -1.9D-01, -4.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.486567 8 Br px 210 -4.594236 8 Br s
214 3.460500 8 Br px 209 -3.134637 8 Br s
189 2.941571 7 C px 253 -2.636892 8 Br fxxx
155 2.573499 6 C s 258 -2.388544 8 Br fxzz
256 -2.267603 8 Br fxyy 184 -2.086196 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032866D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.593005 1 O pz 46 -1.292490 2 C pz
5 -1.270090 1 O pz 13 -1.150252 1 O pz
376 1.106644 12 C pz 17 0.674402 1 O pz
217 -0.667193 8 Br px 75 0.605007 3 C pz
42 0.412551 2 C pz 162 -0.369959 6 C pz
Vector 410 Occ=0.000000D+00 E= 5.035783D+00
MO Center= 1.4D+00, -1.3D+00, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 42.362231 8 Br px 214 23.030479 8 Br px
258 -14.273262 8 Br fxzz 256 -14.184022 8 Br fxyy
253 -13.914197 8 Br fxxx 209 12.567984 8 Br s
266 -12.265531 8 Br fxyy 268 -12.258918 8 Br fxzz
263 -11.543304 8 Br fxxx 220 -10.880107 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.111303D+00
MO Center= -8.0D-01, 2.1D+00, -5.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.227776 8 Br px 214 3.918985 8 Br px
256 -2.531299 8 Br fxyy 189 2.494669 7 C px
112 2.419650 4 C dxy 155 2.421717 6 C s
258 -2.372175 8 Br fxzz 210 -2.341812 8 Br s
253 -2.339168 8 Br fxxx 370 -2.254993 12 C px
Vector 412 Occ=0.000000D+00 E= 5.144493D+00
MO Center= -7.6D-01, -7.1D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.530618 8 Br px 214 10.649227 8 Br px
209 10.340210 8 Br s 258 -6.502446 8 Br fxzz
256 -6.446726 8 Br fxyy 253 -6.189888 8 Br fxxx
266 -5.906556 8 Br fxyy 268 -5.816320 8 Br fxzz
263 -5.735529 8 Br fxxx 220 -5.125206 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.216734D+00
MO Center= 1.5D-01, 1.7D+00, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.924881 15 H s 140 -3.904091 5 C dxx
112 3.721715 4 C dxy 114 3.727212 4 C dyy
83 2.968450 3 C dxy 122 -2.867352 5 C s
93 2.668488 4 C s 157 2.564927 6 C py
420 2.522326 16 H s 369 -2.432837 12 C s
Vector 414 Occ=0.000000D+00 E= 5.227612D+00
MO Center= -1.0D+00, -1.3D-01, -7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 2.993394 10 C dyy 354 -2.978949 11 C dxx
297 2.962849 9 C dxy 430 2.627343 17 H s
307 2.521619 10 C s 140 2.223844 5 C dxx
450 2.180921 19 H s 39 2.052886 2 C s
384 -2.026447 12 C dxy 157 1.965077 6 C py
Vector 415 Occ=0.000000D+00 E= 5.231992D+00
MO Center= -7.8D-01, -9.2D-01, -5.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.483976 8 Br px 209 7.167093 8 Br s
214 6.814436 8 Br px 256 -4.039634 8 Br fxyy
440 -4.040875 18 H s 258 -3.988199 8 Br fxzz
184 3.838714 7 C s 326 3.834444 10 C dxy
253 -3.733998 8 Br fxxx 266 -3.652646 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.317653D+00
MO Center= -8.3D-01, 3.7D-01, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.857311 12 C s 155 4.515201 6 C s
169 -4.127968 6 C dxx 383 4.074230 12 C dxx
209 -3.135974 8 Br s 54 -3.057812 2 C dxy
152 3.061138 6 C px 172 3.013714 6 C dyy
366 3.002269 12 C px 141 -2.940098 5 C dxy
Vector 417 Occ=0.000000D+00 E= 5.373749D+00
MO Center= -8.2D-01, 1.4D-01, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.103431 6 C dxy 384 6.924704 12 C dxy
39 -4.938386 2 C s 126 4.297722 5 C s
184 -4.207238 7 C s 340 3.727272 11 C s
68 3.240739 3 C s 97 -3.109890 4 C s
182 2.816010 7 C py 338 -2.714960 11 C py
Vector 418 Occ=0.000000D+00 E= 5.774725D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.355952 12 C py 369 4.675820 12 C s
39 -4.608157 2 C s 40 -4.502928 2 C px
340 4.375328 11 C s 68 3.748453 3 C s
384 3.332399 12 C dxy 155 -3.003303 6 C s
157 -2.962718 6 C py 170 2.604814 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.209355D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.195038 12 C px 155 -4.053371 6 C s
68 3.781484 3 C s 384 3.037225 12 C dxy
83 -2.929239 3 C dxy 56 2.708403 2 C dyy
156 2.597500 6 C px 369 2.573257 12 C s
41 -2.550746 2 C py 97 -2.263319 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880911D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.987468 1 O dyz 28 -1.215115 1 O dyz
57 0.547328 2 C dyz 84 0.286524 3 C dxz
398 0.256875 13 H pz 13 -0.245515 1 O pz
387 0.245583 12 C dyz 55 -0.196723 2 C dxz
370 0.167668 12 C px 86 0.164263 3 C dyz
Vector 421 Occ=0.000000D+00 E= 6.947534D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.004362 1 O dxz 26 -1.343414 1 O dxz
55 -0.788254 2 C dxz 13 -0.327457 1 O pz
385 0.308184 12 C dxz 387 0.305202 12 C dyz
86 -0.291906 3 C dyz 84 0.199894 3 C dxz
358 0.194551 11 C dyz 57 -0.166490 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279117D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.834146 1 O s 369 -3.275670 12 C s
54 2.790317 2 C dxy 12 2.351361 1 O py
390 -2.041670 13 H s 340 1.945171 11 C s
35 -1.861260 2 C s 386 1.849294 12 C dyy
365 1.658506 12 C s 155 1.478234 6 C s
Vector 423 Occ=0.000000D+00 E= 7.399596D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.652698 1 O s 68 -4.437577 3 C s
155 3.992090 6 C s 40 3.788875 2 C px
369 -3.139086 12 C s 35 -2.701378 2 C s
39 2.405391 2 C s 64 2.360419 3 C s
97 2.346800 4 C s 370 -2.288962 12 C px
Vector 424 Occ=0.000000D+00 E= 7.505064D+00
MO Center= -3.7D+00, 1.4D+00, -1.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.461662 3 C s 11 -2.594314 1 O px
40 -2.496932 2 C px 41 -2.212094 2 C py
370 1.926347 12 C px 44 -1.883300 2 C px
390 -1.885818 13 H s 53 1.866626 2 C dxx
155 -1.644955 6 C s 14 -1.578800 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569864D+00
MO Center= -8.6D-01, 1.8D-01, -5.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.667652 8 Br s 365 2.598284 12 C s
151 2.538556 6 C s 278 2.542645 9 C s
336 2.488249 11 C s 64 2.420463 3 C s
307 2.318559 10 C s 122 2.208668 5 C s
93 2.023941 4 C s 39 1.944293 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623657D+00
MO Center= -8.6D-01, 4.9D-01, -5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.425036 3 C s 278 -3.107585 9 C s
93 3.043674 4 C s 307 -2.831347 10 C s
39 2.467732 2 C s 97 2.213861 4 C s
122 2.152843 5 C s 336 -2.085207 11 C s
184 -2.038078 7 C s 68 1.987969 3 C s
Vector 427 Occ=0.000000D+00 E= 8.677289D+00
MO Center= -8.0D-01, 3.4D-01, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.112206 2 C s 151 -2.917296 6 C s
184 -2.880289 7 C s 180 -2.709875 7 C s
35 2.673749 2 C s 122 -2.668931 5 C s
336 2.503232 11 C s 365 2.168591 12 C s
340 1.975867 11 C s 126 -1.825622 5 C s
Vector 428 Occ=0.000000D+00 E= 8.736171D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.037620 12 C s 151 3.728926 6 C s
369 2.521856 12 C s 93 -2.404117 4 C s
278 -2.386822 9 C s 307 -2.280820 10 C s
155 2.101123 6 C s 64 -1.991710 3 C s
311 -1.834687 10 C s 382 -1.806726 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752829D+00
MO Center= -8.2D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.846550 7 C s 35 2.786174 2 C s
122 -2.785682 5 C s 336 -2.735188 11 C s
39 2.104841 2 C s 184 2.096720 7 C s
97 -2.031958 4 C s 278 1.990814 9 C s
311 -1.918637 10 C s 307 -1.883630 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911250D+00
MO Center= -8.9D-01, 5.0D-01, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.430098 2 C s 126 3.967665 5 C s
340 -3.710809 11 C s 184 -3.653714 7 C s
68 -3.087586 3 C s 122 2.718858 5 C s
282 2.599105 9 C s 336 -2.524692 11 C s
35 2.489294 2 C s 180 -2.067880 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926525D+00
MO Center= -8.3D-01, 2.8D-01, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.668589 10 C s 369 5.265194 12 C s
155 -5.106031 6 C s 101 -4.046329 4 C s
311 -3.874099 10 C s 97 3.798561 4 C s
130 -3.689618 5 C s 282 3.479798 9 C s
68 -3.230155 3 C s 72 2.725658 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969978D+00
MO Center= -8.5D-01, 1.2D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.347880 7 C s 39 4.635517 2 C s
340 4.310827 11 C s 126 3.690684 5 C s
68 -3.363260 3 C s 282 -3.349323 9 C s
155 -3.262155 6 C s 369 -3.119487 12 C s
336 2.331284 11 C s 180 2.075844 7 C s
Vector 433 Occ=0.000000D+00 E= 8.999501D+00
MO Center= -7.7D-01, 3.1D-01, -5.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 5.216318 10 C s 97 5.181425 4 C s
282 -4.941661 9 C s 68 -4.714074 3 C s
126 -3.110759 5 C s 340 -2.990783 11 C s
184 2.969126 7 C s 39 2.740917 2 C s
93 2.405553 4 C s 307 2.329268 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112586D+00
MO Center= -7.6D-01, 3.2D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.035407 6 C s 369 -8.690635 12 C s
184 -6.585401 7 C s 126 -6.269738 5 C s
39 6.216122 2 C s 340 5.789393 11 C s
68 -5.637528 3 C s 97 5.471938 4 C s
311 -5.234987 10 C s 282 5.136406 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020956D+01
MO Center= 2.3D+00, -9.0D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.456741 8 Br s 206 38.836341 8 Br s
209 33.595533 8 Br s 208 -20.121846 8 Br s
241 -18.019276 8 Br dxx 244 -17.201014 8 Br dyy
246 -17.116712 8 Br dzz 238 -13.467994 8 Br dyy
240 -13.502189 8 Br dzz 235 -13.006951 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781389D+01
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.577616 1 O s 10 7.066363 1 O s
18 -3.331415 1 O dxx 23 -3.329834 1 O dzz
21 -3.307773 1 O dyy 39 2.994128 2 C s
14 -2.905144 1 O s 27 -2.845250 1 O dyy
24 -2.827487 1 O dxx 29 -2.835477 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454170D+01
MO Center= -8.6D-01, 1.8D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.184722 7 C s 311 2.882850 10 C s
39 2.666914 2 C s 336 2.599367 11 C s
278 2.403774 9 C s 122 2.279375 5 C s
64 2.176753 3 C s 307 2.020834 10 C s
369 1.998666 12 C s 97 1.961037 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528779D+01
MO Center= -8.1D-01, 5.0D-01, -5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.742872 4 C s 93 3.348609 4 C s
307 -3.067949 10 C s 311 -3.079992 10 C s
64 2.985645 3 C s 278 -2.860525 9 C s
89 -2.453879 4 C s 303 2.189105 10 C s
122 2.034341 5 C s 68 1.997494 3 C s
Vector 439 Occ=0.000000D+00 E= 3.585059D+01
MO Center= -1.1D+00, 2.4D-01, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.409275 12 C s 282 5.382557 9 C s
39 -5.176120 2 C s 340 -4.294654 11 C s
97 3.998467 4 C s 315 4.010774 10 C s
278 2.875347 9 C s 130 -2.618305 5 C s
101 -2.601320 4 C s 93 2.481031 4 C s
Vector 440 Occ=0.000000D+00 E= 3.588133D+01
MO Center= -5.5D-01, 8.4D-01, -4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.714198 5 C s 155 5.626915 6 C s
68 5.472053 3 C s 184 -5.046106 7 C s
311 3.510299 10 C s 39 -3.365876 2 C s
122 -3.055489 5 C s 315 -3.031363 10 C s
101 3.007351 4 C s 118 2.742307 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596565D+01
MO Center= -9.0D-01, 2.4D-01, -6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.776505 9 C s 68 4.592087 3 C s
311 -4.563123 10 C s 97 -3.828532 4 C s
64 3.083971 3 C s 278 2.918010 9 C s
307 -2.910502 10 C s 93 -2.524742 4 C s
60 -2.446874 3 C s 274 -2.342781 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618213D+01
MO Center= -1.2D+00, -3.6D-02, -6.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.203871 11 C s 97 3.881491 4 C s
315 3.895034 10 C s 126 -3.872619 5 C s
311 -3.865830 10 C s 336 3.875571 11 C s
332 -2.901953 11 C s 101 -2.605926 4 C s
122 -2.531391 5 C s 184 2.491039 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628289D+01
MO Center= -1.1D+00, 5.5D-01, -5.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.634623 7 C s 39 4.364170 2 C s
151 -3.958776 6 C s 35 3.746100 2 C s
365 3.368571 12 C s 282 2.995648 9 C s
31 -2.653709 2 C s 147 2.381233 6 C s
315 2.305649 10 C s 361 -2.171572 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648382D+01
MO Center= -7.6D-01, 2.5D-01, -4.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.435080 12 C s 151 4.398915 6 C s
147 -2.768450 6 C s 361 -2.717713 12 C s
369 2.415469 12 C s 278 -2.282638 9 C s
169 -2.179375 6 C dxx 155 2.052841 6 C s
93 -2.013818 4 C s 383 -1.970309 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666245D+01
MO Center= -1.7D-01, -1.4D-01, -2.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.809579 7 C s 371 3.784684 12 C py
157 -3.670718 6 C py 198 -3.525976 7 C dxx
176 -3.455567 7 C s 122 -3.386946 5 C s
184 3.290019 7 C s 170 2.985300 6 C dxy
336 -2.762921 11 C s 35 2.635645 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708977D+01
MO Center= -9.4D-01, 4.8D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.450304 2 C s 184 -5.329091 7 C s
369 -4.961544 12 C s 155 4.868237 6 C s
340 4.400334 11 C s 126 -3.686543 5 C s
282 3.431478 9 C s 35 3.322509 2 C s
68 -3.297810 3 C s 311 -3.282132 10 C s
Vector 447 Occ=0.000000D+00 E= 6.776490D+01
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.273338 1 O s 6 5.237908 1 O s
2 -4.393096 1 O s 39 3.352625 2 C s
14 -3.179227 1 O s 1 2.724490 1 O s
24 -2.654332 1 O dxx 27 -2.646574 1 O dyy
68 -2.654014 3 C s 29 -2.624891 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823225D+01
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.039302 8 Br s 229 -16.000959 8 Br dxx
232 -15.995112 8 Br dyy 234 -15.994878 8 Br dzz
205 15.447721 8 Br s 208 13.257766 8 Br s
207 5.784835 8 Br s 238 -4.163315 8 Br dyy
240 -4.164768 8 Br dzz 235 -4.126307 8 Br dxx
center of mass
--------------
x = 0.28494059 y = -0.08697332 z = 0.00204574
moments of inertia (a.u.)
------------------
1870.750474813675 1098.646978398603 -146.760082541463
1098.646978398603 3428.783572583091 42.012768203970
-146.760082541463 42.012768203970 5286.328917448910
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.788217 -0.292781 -0.292781 -0.202656
1 0 1 0 0.604011 -1.146471 -1.146471 2.896954
1 0 0 1 -0.028573 0.645504 0.645504 -1.319582
2 2 0 0 -56.961511 -867.040117 -867.040117 1677.118724
2 1 1 0 -3.408408 258.734852 258.734852 -520.878111
2 1 0 1 0.149429 -35.398521 -35.398521 70.946470
2 0 2 0 -50.663706 -532.533323 -532.533323 1014.402940
2 0 1 1 0.020299 9.583543 9.583543 -19.146787
2 0 0 2 -64.556681 -33.873139 -33.873139 3.189597
Line search:
step= 1.00 grad=-7.0D-04 hess= 3.2D-04 energy= -3034.885343 mode=accept
new step= 1.00 predicted energy= -3034.885343
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62567016 1.39029183 -0.12213865
2 C 6.0000 -2.26262405 1.49939301 -0.08758313
3 C 6.0000 -1.61799960 2.71110411 -0.07318094
4 C 6.0000 -0.21270835 2.75700577 -0.03380536
5 C 6.0000 0.53540028 1.60901616 -0.00223935
6 C 6.0000 -0.09897940 0.34461424 -0.01896744
7 C 6.0000 0.59688018 -0.89400086 0.00677641
8 Br 35.0000 2.50608700 -0.92531212 0.11332986
9 C 6.0000 -0.05565919 -2.09768210 -0.03813478
10 C 6.0000 -1.46089579 -2.13361879 -0.10053143
11 C 6.0000 -2.18778642 -0.97181163 -0.10976684
12 C 6.0000 -1.53230446 0.27914163 -0.07092982
13 H 1.0000 -4.01879861 2.27012604 -0.10501717
14 H 1.0000 -2.19250766 3.62911583 -0.09546875
15 H 1.0000 0.28564570 3.71584831 -0.02959368
16 H 1.0000 1.61047546 1.66741620 0.02911434
17 H 1.0000 0.51134014 -3.01592818 -0.02534435
18 H 1.0000 -1.96656701 -3.08773695 -0.13990626
19 H 1.0000 -3.26445150 -1.00121887 -0.15133656
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 903.2937569695
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2026556100 2.8969537600 -1.3195819312
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41014E-07
Largest S eigenvalue : 9.86360E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.11D-07 3.91D-07 8.00D-07 1.85D-06 2.28D-06 3.30D-06 7.88D-06
8.36D-06 9.86D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 10253.3
Time prior to 1st pass: 10253.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8853432210 -3.94D+03 7.92D-07 6.35D-08 10469.3
d= 0,ls=0.0,diis 2 -3034.8853432035 1.75D-08 5.25D-07 1.87D-07 10648.2
Total DFT energy = -3034.885343203515
One electron energy = -6001.236226482176
Coulomb energy = 2219.958424135762
Exchange-Corr. energy = -156.901297826606
Nuclear repulsion energy = 903.293756969506
Numeric. integr. density = 110.000009330314
Total iterative time = 394.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828848D+02
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251666D+01
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973492 8 Br s 206 -0.051401 8 Br s
209 -0.047554 8 Br s 229 0.026715 8 Br dxx
232 0.026675 8 Br dyy 234 0.026678 8 Br dzz
207 -0.025839 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633393D+01
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.997778 8 Br px 213 0.058249 8 Br pz
212 -0.046802 8 Br py
Vector 4 Occ=2.000000D+00 E=-5.633050D+01
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.998358 8 Br pz 211 -0.058796 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633033D+01
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999096 8 Br py 211 0.046060 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917644D+01
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463213 1 O s
10 0.040273 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025464D+01
MO Center= -2.3D+00, 1.5D+00, -8.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565291 2 C s 31 0.452604 2 C s
39 0.045807 2 C s 35 0.039375 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023860D+01
MO Center= 6.0D-01, -8.9D-01, 6.8D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565285 7 C s 176 0.452526 7 C s
184 0.044263 7 C s 180 0.036491 7 C s
198 -0.029282 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020698D+01
MO Center= -1.0D-01, 3.4D-01, -1.9D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564818 6 C s 147 0.452117 6 C s
151 0.043568 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020124D+01
MO Center= -1.5D+00, 2.8D-01, -7.1D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564747 12 C s 361 0.452054 12 C s
365 0.042960 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019288D+01
MO Center= -6.1D-02, -2.1D+00, -3.8D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564034 9 C s 274 0.451813 9 C s
282 0.041320 9 C s 278 0.039876 9 C s
302 0.035338 10 C s 303 0.028400 10 C s
Vector 12 Occ=2.000000D+00 E=-1.018998D+01
MO Center= -2.3D-01, 2.8D+00, -3.4D-02, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.561783 4 C s 89 0.450095 4 C s
59 0.058818 3 C s 97 0.047496 4 C s
60 0.047209 3 C s 93 0.036317 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018879D+01
MO Center= -1.5D+00, -2.1D+00, -1.0D-01, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.554424 10 C s 303 0.444188 10 C s
331 0.103759 11 C s 332 0.083198 11 C s
311 0.050852 10 C s 307 0.036174 10 C s
273 -0.035112 9 C s 274 -0.028016 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018749D+01
MO Center= -1.6D+00, 2.7D+00, -7.3D-02, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562063 3 C s 60 0.450180 3 C s
88 -0.058867 4 C s 89 -0.047074 4 C s
68 0.041598 3 C s 64 0.040877 3 C s
155 0.027398 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018691D+01
MO Center= -2.2D+00, -1.0D+00, -1.1D-01, r^2= 9.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.555460 11 C s 332 0.444848 11 C s
302 -0.103796 10 C s 303 -0.083060 10 C s
336 0.040944 11 C s 340 0.035536 11 C s
184 0.028287 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017960D+01
MO Center= 5.3D-01, 1.6D+00, -2.3D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564858 5 C s 118 0.452345 5 C s
122 0.043237 5 C s 126 0.031256 5 C s
184 0.030158 7 C s 39 0.029691 2 C s
157 0.028604 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701452D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943144 8 Br s 208 0.063577 8 Br s
209 -0.025690 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530293D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.028114 8 Br px 217 0.108451 8 Br px
216 0.059775 8 Br pz 210 -0.053555 8 Br s
215 -0.046335 8 Br py 189 0.044552 7 C px
256 -0.038474 8 Br fxyy 258 -0.038540 8 Br fxzz
253 -0.036261 8 Br fxxx 223 0.034078 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.519174D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.005686 8 Br pz 219 0.065240 8 Br pz
214 -0.059090 8 Br px 222 0.035948 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.518760D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013099 8 Br py 218 0.077365 8 Br py
214 0.044769 8 Br px 221 0.032178 8 Br py
259 -0.028179 8 Br fyyy 261 -0.028131 8 Br fyzz
254 -0.026690 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645278D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.958732 8 Br dxx 234 -0.492183 8 Br dzz
232 -0.466987 8 Br dyy 231 0.168268 8 Br dxz
230 -0.119557 8 Br dxy 235 0.082546 8 Br dxx
240 -0.044730 8 Br dzz 238 -0.042585 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.642108D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.661443 8 Br dxz 237 0.143661 8 Br dxz
229 -0.097363 8 Br dxx 234 0.096565 8 Br dzz
233 -0.076209 8 Br dyz
Vector 23 Occ=2.000000D+00 E=-2.641800D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.665504 8 Br dxy 236 0.144456 8 Br dxy
233 0.095713 8 Br dyz 232 -0.072435 8 Br dyy
229 0.068165 8 Br dxx 231 0.032629 8 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.632899D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.835938 8 Br dyy 234 -0.819831 8 Br dzz
233 -0.221624 8 Br dyz 230 0.089322 8 Br dxy
231 0.083546 8 Br dxz 238 0.071482 8 Br dyy
240 -0.069943 8 Br dzz
Vector 25 Occ=2.000000D+00 E=-2.632898D+00
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.656012 8 Br dyz 239 0.141295 8 Br dyz
232 0.114364 8 Br dyy 234 -0.107348 8 Br dzz
231 0.086432 8 Br dxz 230 -0.085789 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.081674D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506263 1 O s 10 0.357776 1 O s
2 -0.172233 1 O s 35 0.139278 2 C s
39 0.126315 2 C s 1 -0.111616 1 O s
155 0.100996 6 C s 40 0.088273 2 C px
389 0.087934 13 H s 68 -0.082858 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951554D-01
MO Center= -5.3D-01, -5.0D-02, -3.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.235698 6 C s 365 0.204318 12 C s
180 0.200732 7 C s 278 0.154584 9 C s
336 0.140719 11 C s 122 0.133686 5 C s
307 0.130970 10 C s 207 0.117157 8 Br s
93 0.103606 4 C s 35 0.102846 2 C s
Vector 28 Occ=2.000000D+00 E=-8.441054D-01
MO Center= -4.7D-01, 6.4D-01, -3.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.209676 4 C s 64 0.207873 3 C s
278 -0.182192 9 C s 180 -0.178022 7 C s
207 -0.176035 8 Br s 35 0.164811 2 C s
122 0.146118 5 C s 307 -0.131376 10 C s
209 -0.126153 8 Br s 68 0.087761 3 C s
Vector 29 Occ=2.000000D+00 E=-8.147961D-01
MO Center= 8.3D-02, -6.4D-01, -7.9D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.358461 8 Br s 209 0.258911 8 Br s
336 -0.230241 11 C s 307 -0.178935 10 C s
365 -0.160759 12 C s 180 0.145200 7 C s
208 0.134321 8 Br s 122 0.125650 5 C s
340 -0.086204 11 C s 332 0.085475 11 C s
Vector 30 Occ=2.000000D+00 E=-7.623559D-01
MO Center= -8.2D-01, 1.7D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.230323 12 C s 278 -0.221675 9 C s
93 -0.206523 4 C s 307 -0.201228 10 C s
64 -0.170343 3 C s 151 0.146550 6 C s
207 0.123486 8 Br s 209 0.087572 8 Br s
282 -0.086698 9 C s 361 -0.085619 12 C s
Vector 31 Occ=2.000000D+00 E=-7.603994D-01
MO Center= -1.7D-01, 8.0D-01, -1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.311719 8 Br s 35 0.221430 2 C s
151 -0.221647 6 C s 122 -0.218956 5 C s
209 0.214310 8 Br s 64 0.186685 3 C s
208 0.122504 8 Br s 6 -0.103601 1 O s
126 -0.083876 5 C s 147 0.083326 6 C s
Vector 32 Occ=2.000000D+00 E=-7.223429D-01
MO Center= -4.0D-01, -2.2D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265175 8 Br s 336 0.231929 11 C s
209 0.190041 8 Br s 180 -0.177888 7 C s
278 -0.168502 9 C s 122 0.156783 5 C s
35 -0.145685 2 C s 93 0.138903 4 C s
307 0.130880 10 C s 208 0.104541 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.526838D-01
MO Center= -1.3D+00, 7.5D-01, -6.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211977 3 C s 278 -0.188511 9 C s
122 -0.156209 5 C s 35 -0.145650 2 C s
68 0.125019 3 C s 151 0.120929 6 C s
7 -0.112207 1 O px 37 0.112042 2 C py
336 0.108655 11 C s 8 0.094291 1 O py
Vector 34 Occ=2.000000D+00 E=-6.358588D-01
MO Center= -8.3D-01, 3.5D-01, -5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.232787 4 C s 307 -0.230449 10 C s
35 -0.123640 2 C s 180 0.116859 7 C s
365 0.114400 12 C s 151 -0.113173 6 C s
122 -0.110207 5 C s 338 0.096591 11 C py
124 0.094779 5 C py 336 0.092177 11 C s
Vector 35 Occ=2.000000D+00 E=-6.057489D-01
MO Center= -1.4D+00, 3.8D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.183771 7 C s 365 -0.181655 12 C s
7 0.171465 1 O px 207 -0.138018 8 Br s
152 0.134184 6 C px 336 0.131934 11 C s
11 0.128254 1 O px 3 0.117381 1 O px
36 -0.110338 2 C px 278 -0.095647 9 C s
Vector 36 Occ=2.000000D+00 E=-5.591338D-01
MO Center= -1.2D+00, 5.3D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162719 11 C s 122 0.148326 5 C s
307 -0.137326 10 C s 93 -0.127682 4 C s
7 -0.120182 1 O px 8 0.110745 1 O py
182 -0.109706 7 C py 151 -0.106497 6 C s
279 0.105746 9 C px 390 0.093585 13 H s
Vector 37 Occ=2.000000D+00 E=-5.266528D-01
MO Center= -1.1D+00, 2.0D-01, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.121918 11 C px 65 0.117801 3 C px
367 0.114969 12 C py 450 0.100865 19 H s
94 -0.100043 4 C px 308 -0.099481 10 C px
180 0.098216 7 C s 420 -0.090968 16 H s
207 -0.090309 8 Br s 333 -0.088377 11 C px
Vector 38 Occ=2.000000D+00 E=-5.198312D-01
MO Center= -9.3D-01, 5.7D-01, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153759 3 C py 280 -0.135602 9 C py
400 0.132716 14 H s 35 -0.128697 2 C s
124 -0.122329 5 C py 180 -0.118399 7 C s
430 0.111640 17 H s 62 0.110279 3 C py
338 0.109067 11 C py 64 0.108029 3 C s
Vector 39 Occ=2.000000D+00 E=-4.926805D-01
MO Center= -7.6D-01, 7.0D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140627 5 C px 7 -0.120390 1 O px
36 0.113328 2 C px 153 -0.112318 6 C py
309 -0.106399 10 C py 95 0.101415 4 C py
119 0.101116 5 C px 182 0.101492 7 C py
420 0.098525 16 H s 366 -0.096528 12 C px
Vector 40 Occ=2.000000D+00 E=-4.690010D-01
MO Center= -1.0D+00, 1.2D-01, -6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.139761 9 C px 308 -0.134865 10 C px
366 0.133339 12 C px 94 0.126167 4 C px
152 -0.126115 6 C px 65 -0.105802 3 C px
7 0.103828 1 O px 275 0.097752 9 C px
304 -0.093903 10 C px 430 0.093326 17 H s
Vector 41 Occ=2.000000D+00 E=-4.481853D-01
MO Center= -9.9D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.155820 7 C py 66 -0.140149 3 C py
280 -0.139385 9 C py 367 -0.120105 12 C py
37 0.116581 2 C py 338 0.111952 11 C py
178 0.111361 7 C py 400 -0.110481 14 H s
62 -0.099246 3 C py 276 -0.098697 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360019D-01
MO Center= -2.1D+00, 1.1D+00, -8.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239324 1 O pz 13 0.209002 1 O pz
38 0.194812 2 C pz 5 0.163604 1 O pz
368 0.135601 12 C pz 34 0.126577 2 C pz
42 0.107744 2 C pz 67 0.101835 3 C pz
154 0.100710 6 C pz 364 0.085825 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.289041D-01
MO Center= -5.1D-01, -5.1D-01, -2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191276 11 C px 181 0.175887 7 C px
220 -0.174652 8 Br px 217 -0.157639 8 Br px
450 -0.136724 19 H s 333 0.132983 11 C px
177 0.116593 7 C px 449 -0.115367 19 H s
184 0.106507 7 C s 207 -0.106121 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.212828D-01
MO Center= -9.1D-01, 8.2D-01, -6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195771 4 C py 309 0.161288 10 C py
124 -0.156939 5 C py 91 0.138025 4 C py
410 0.120697 15 H s 99 0.118835 4 C py
305 0.113110 10 C py 120 -0.112309 5 C py
338 -0.106441 11 C py 409 0.106793 15 H s
Vector 45 Occ=2.000000D+00 E=-4.066305D-01
MO Center= -1.2D+00, 3.3D-01, -6.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178112 1 O py 10 -0.159017 1 O s
123 -0.142910 5 C px 12 0.141035 1 O py
4 0.125115 1 O py 6 -0.122460 1 O s
280 0.120022 9 C py 430 -0.113040 17 H s
420 -0.101908 16 H s 119 -0.100854 5 C px
Vector 46 Occ=2.000000D+00 E=-3.929741D-01
MO Center= -9.5D-01, -9.2D-02, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.216858 1 O pz 13 0.191346 1 O pz
183 -0.174891 7 C pz 5 0.148194 1 O pz
154 -0.140234 6 C pz 281 -0.130123 9 C pz
179 -0.112024 7 C pz 187 -0.111196 7 C pz
219 -0.100964 8 Br pz 310 -0.097852 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.877030D-01
MO Center= -8.5D-01, 7.2D-01, -3.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.169021 4 C px 65 0.163466 3 C px
8 0.146762 1 O py 12 0.122628 1 O py
90 -0.117158 4 C px 61 0.115689 3 C px
220 0.111996 8 Br px 123 0.110091 5 C px
181 -0.108417 7 C px 7 0.107677 1 O px
Vector 48 Occ=2.000000D+00 E=-3.593933D-01
MO Center= -7.8D-01, 2.8D-01, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.165882 2 C py 41 0.126080 2 C py
153 0.123820 6 C py 182 -0.123647 7 C py
338 0.122523 11 C py 95 0.119799 4 C py
367 -0.119669 12 C py 33 0.115000 2 C py
66 -0.112415 3 C py 124 -0.112659 5 C py
Vector 49 Occ=2.000000D+00 E=-3.513251D-01
MO Center= -5.8D-01, 5.7D-03, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.149757 6 C px 366 -0.136895 12 C px
220 0.134104 8 Br px 337 0.125262 11 C px
217 0.119882 8 Br px 148 0.106061 6 C px
279 0.106009 9 C px 308 -0.103410 10 C px
450 -0.101747 19 H s 362 -0.096174 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392356D-01
MO Center= -7.5D-01, 1.1D+00, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192005 4 C pz 9 -0.168400 1 O pz
125 0.163122 5 C pz 13 -0.154904 1 O pz
67 0.141192 3 C pz 100 0.139947 4 C pz
92 0.124794 4 C pz 129 0.116289 5 C pz
5 -0.115478 1 O pz 281 -0.114708 9 C pz
Vector 51 Occ=2.000000D+00 E=-3.218865D-01
MO Center= 2.8D-01, -8.1D-01, 5.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.295560 8 Br pz 222 0.227201 8 Br pz
339 -0.173241 11 C pz 225 0.166724 8 Br pz
310 -0.138976 10 C pz 343 -0.128955 11 C pz
368 -0.121648 12 C pz 335 -0.113568 11 C pz
314 -0.105216 10 C pz 183 0.102294 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.929260D-01
MO Center= 2.3D+00, -8.7D-01, 1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.416948 8 Br py 221 0.342551 8 Br py
224 0.269790 8 Br py 215 -0.095088 8 Br py
186 -0.076751 7 C py 199 0.061489 7 C dxy
264 0.060449 8 Br fxxy 279 0.058986 9 C px
269 0.058372 8 Br fyyy 123 -0.057716 5 C px
Vector 53 Occ=2.000000D+00 E=-2.662433D-01
MO Center= -4.1D-02, 2.6D-01, -5.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.258668 8 Br pz 222 0.197742 8 Br pz
225 0.178584 8 Br pz 154 -0.168740 6 C pz
67 0.147205 3 C pz 9 -0.145497 1 O pz
13 -0.138112 1 O pz 158 -0.125883 6 C pz
71 0.121548 3 C pz 183 -0.115905 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.637750D-01
MO Center= -7.2D-01, 5.2D-03, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.207535 12 C pz 281 0.191487 9 C pz
372 -0.162519 12 C pz 285 0.160243 9 C pz
96 0.150245 4 C pz 310 0.139268 10 C pz
364 -0.135524 12 C pz 154 -0.132384 6 C pz
67 0.126338 3 C pz 277 0.126634 9 C pz
Vector 55 Occ=2.000000D+00 E=-2.196804D-01
MO Center= -8.0D-01, 5.6D-01, -4.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180156 5 C pz 129 0.166503 5 C pz
38 -0.163455 2 C pz 183 -0.153976 7 C pz
42 -0.149678 2 C pz 339 0.141302 11 C pz
13 0.138966 1 O pz 9 0.137227 1 O pz
67 -0.132522 3 C pz 187 -0.129642 7 C pz
Vector 56 Occ=0.000000D+00 E=-5.739079D-02
MO Center= -8.1D-01, 3.8D-02, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339451 7 C pz 347 0.310851 11 C pz
187 0.262163 7 C pz 343 0.246835 11 C pz
42 -0.243482 2 C pz 289 -0.209568 9 C pz
183 0.202334 7 C pz 129 -0.193622 5 C pz
339 0.188296 11 C pz 133 -0.186936 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.464049D-02
MO Center= -8.2D-01, 3.4D-01, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.420272 12 C pz 162 -0.381881 6 C pz
104 0.356478 4 C pz 75 -0.345604 3 C pz
318 -0.316983 10 C pz 289 0.294958 9 C pz
100 0.256106 4 C pz 314 -0.252298 10 C pz
158 -0.249476 6 C pz 372 0.243343 12 C pz
Vector 58 Occ=0.000000D+00 E=-1.991494D-02
MO Center= -3.0D+00, 2.2D+00, -8.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.727265 14 H s 74 -1.155212 3 C py
392 1.030538 13 H s 452 0.788075 19 H s
44 0.751106 2 C px 160 0.729640 6 C px
159 -0.702344 6 C s 374 -0.638615 12 C px
344 -0.596131 11 C s 43 -0.590321 2 C s
Vector 59 Occ=0.000000D+00 E=-1.306363D-02
MO Center= 1.4D+00, -7.8D-02, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.809264 8 Br s 189 -1.180923 7 C px
402 -1.013073 14 H s 226 -0.882029 8 Br px
422 -0.797342 16 H s 161 0.742040 6 C py
188 -0.731617 7 C s 442 0.656741 18 H s
74 0.616701 3 C py 375 0.598823 12 C py
Vector 60 Occ=0.000000D+00 E=-1.072345D-04
MO Center= -1.1D-01, -2.0D+00, -5.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.572462 7 C px 210 -3.086846 8 Br s
315 -2.496143 10 C s 442 2.379423 18 H s
432 2.169502 17 H s 287 -2.041300 9 C px
317 1.691985 10 C py 422 1.664601 16 H s
72 -1.503450 3 C s 188 1.316036 7 C s
Vector 61 Occ=0.000000D+00 E= 4.223457D-03
MO Center= -8.9D-01, 2.6D+00, -6.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.066945 15 H s 103 -1.877966 4 C py
402 1.471062 14 H s 452 -1.365213 19 H s
44 -1.313343 2 C px 102 -1.311985 4 C px
375 -1.316973 12 C py 442 -1.230235 18 H s
392 -1.001478 13 H s 161 -0.930816 6 C py
Vector 62 Occ=0.000000D+00 E= 1.616677D-02
MO Center= -6.5D-01, 5.7D-01, -4.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.763672 6 C pz 133 0.755466 5 C pz
191 0.647700 7 C pz 46 0.361481 2 C pz
42 0.345278 2 C pz 347 0.338073 11 C pz
104 -0.324825 4 C pz 289 -0.314143 9 C pz
129 0.281572 5 C pz 158 -0.250934 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.120595D-02
MO Center= -7.6D-01, -1.6D+00, -6.6D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.854744 17 H s 288 2.876760 9 C py
442 -2.687835 18 H s 210 -2.425954 8 Br s
287 -2.336301 9 C px 452 -2.292119 19 H s
412 -2.120341 15 H s 189 2.079078 7 C px
317 -2.074995 10 C py 101 1.931844 4 C s
Vector 64 Occ=0.000000D+00 E= 2.435629D-02
MO Center= -6.1D-01, 9.4D-01, -4.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.749529 16 H s 402 -3.710732 14 H s
131 -3.402711 5 C px 345 3.304378 11 C px
452 3.236943 19 H s 374 -2.292181 12 C px
74 2.179751 3 C py 442 -1.918129 18 H s
73 -1.881344 3 C px 160 1.811222 6 C px
Vector 65 Occ=0.000000D+00 E= 4.060114D-02
MO Center= -5.9D-01, 1.1D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.647539 14 H s 74 -2.662523 3 C py
101 2.382858 4 C s 210 2.239618 8 Br s
412 -1.828028 15 H s 392 -1.750862 13 H s
345 1.445183 11 C px 442 -1.440837 18 H s
44 -1.372901 2 C px 130 1.329108 5 C s
Vector 66 Occ=0.000000D+00 E= 4.231076D-02
MO Center= 2.5D-01, -2.9D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.691188 12 C pz 162 -1.343567 6 C pz
191 1.215690 7 C pz 347 -1.085785 11 C pz
228 -1.003818 8 Br pz 46 -0.880186 2 C pz
289 -0.876643 9 C pz 219 0.525018 8 Br pz
225 0.464693 8 Br pz 318 0.426890 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.845661D-02
MO Center= -4.8D-01, -1.2D+00, -4.8D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.920699 19 H s 210 4.705571 8 Br s
442 4.483909 18 H s 189 -3.207924 7 C px
345 -3.211768 11 C px 130 -3.107268 5 C s
317 3.108830 10 C py 422 3.082457 16 H s
131 -2.921721 5 C px 315 2.669779 10 C s
Vector 68 Occ=0.000000D+00 E= 5.194912D-02
MO Center= 5.1D-01, 7.5D-01, 2.5D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.246153 15 H s 210 4.822448 8 Br s
402 -4.396828 14 H s 189 -4.328342 7 C px
432 3.823447 17 H s 103 -3.641073 4 C py
422 -3.460282 16 H s 74 2.532448 3 C py
442 -2.458445 18 H s 131 2.018040 5 C px
Vector 69 Occ=0.000000D+00 E= 6.326848D-02
MO Center= -1.1D-01, 6.3D-01, -2.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.736850 12 C pz 228 1.248743 8 Br pz
347 -1.232399 11 C pz 46 -0.979527 2 C pz
75 -0.777466 3 C pz 191 -0.737274 7 C pz
318 0.722514 10 C pz 104 0.514870 4 C pz
219 -0.481375 8 Br pz 225 -0.468056 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.666374D-02
MO Center= -6.9D-01, 1.5D-01, -6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.456251 10 C pz 104 1.424124 4 C pz
289 -1.335028 9 C pz 191 1.313696 7 C pz
75 -1.167075 3 C pz 46 1.156542 2 C pz
162 -0.470228 6 C pz 228 -0.426132 8 Br pz
376 -0.416916 12 C pz 347 -0.348791 11 C pz
Vector 71 Occ=0.000000D+00 E= 6.910864D-02
MO Center= -7.6D-01, 4.0D-01, 2.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.256781 6 C pz 376 -4.058548 12 C pz
191 -2.704129 7 C pz 46 2.557793 2 C pz
133 -1.863215 5 C pz 75 -1.674518 3 C pz
347 1.670997 11 C pz 289 1.567117 9 C pz
210 0.823345 8 Br s 189 -0.594902 7 C px
Vector 72 Occ=0.000000D+00 E= 7.325058D-02
MO Center= -3.5D-02, 3.2D-01, -2.9D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.317087 8 Br s 189 -5.766354 7 C px
44 4.292336 2 C px 188 -4.297923 7 C s
102 3.376835 4 C px 315 3.044098 10 C s
373 -2.985433 12 C s 412 -2.989487 15 H s
226 -2.754292 8 Br px 130 -2.689647 5 C s
Vector 73 Occ=0.000000D+00 E= 7.831844D-02
MO Center= 1.0D-01, -2.3D-01, 1.1D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.079957 7 C px 315 -5.033473 10 C s
442 4.548445 18 H s 402 -4.019138 14 H s
317 3.761587 10 C py 412 3.749436 15 H s
188 3.512079 7 C s 287 -3.343970 9 C px
74 2.890043 3 C py 373 2.827641 12 C s
Vector 74 Occ=0.000000D+00 E= 8.631245D-02
MO Center= -5.6D-01, 7.3D-01, 1.7D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.344236 10 C s 101 -6.520496 4 C s
210 -6.504254 8 Br s 189 5.717864 7 C px
73 5.091696 3 C px 344 4.272231 11 C s
130 -4.140365 5 C s 422 -3.676228 16 H s
316 2.348363 10 C px 72 2.303585 3 C s
Vector 75 Occ=0.000000D+00 E= 9.057506D-02
MO Center= -1.9D+00, 1.5D+00, -3.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.644565 7 C px 160 -5.425912 6 C px
44 -5.346795 2 C px 210 -4.993463 8 Br s
374 4.935216 12 C px 402 -4.212844 14 H s
74 4.142358 3 C py 161 3.588246 6 C py
422 -3.328071 16 H s 344 3.140440 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003752D-01
MO Center= 2.6D-01, -1.7D-01, -8.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.157214 10 C s 210 -7.974639 8 Br s
130 -7.160386 5 C s 101 -6.671413 4 C s
102 5.050852 4 C px 422 4.785124 16 H s
344 4.260114 11 C s 412 -4.198420 15 H s
373 -3.994952 12 C s 72 3.729065 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041948D-01
MO Center= -3.5D-01, -7.9D-01, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.876098 12 C pz 162 3.580575 6 C pz
46 2.843398 2 C pz 133 -2.067473 5 C pz
347 2.074752 11 C pz 75 -1.549455 3 C pz
191 -1.537691 7 C pz 228 1.107783 8 Br pz
318 -1.092816 10 C pz 104 0.927969 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.091031D-01
MO Center= -8.9D-01, 3.9D+00, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.491970 15 H s 402 5.731900 14 H s
103 -5.377774 4 C py 74 -4.286122 3 C py
375 -4.132892 12 C py 161 -3.781050 6 C py
102 -3.456430 4 C px 315 -3.299877 10 C s
72 -3.040290 3 C s 44 -2.841346 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111347D-01
MO Center= -1.4D+00, -2.7D+00, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.354772 10 C s 189 8.189497 7 C px
317 6.774885 10 C py 442 6.798830 18 H s
287 -6.092098 9 C px 210 -5.612446 8 Br s
72 -4.531241 3 C s 432 4.395406 17 H s
344 -3.589107 11 C s 346 -3.136500 11 C py
Vector 80 Occ=0.000000D+00 E= 1.115824D-01
MO Center= -2.7D-01, 4.2D-01, 2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.996864 10 C s 189 -3.748174 7 C px
287 3.736404 9 C px 72 3.235861 3 C s
210 2.762780 8 Br s 344 2.542943 11 C s
101 -2.344922 4 C s 130 -2.310008 5 C s
73 2.160674 3 C px 162 -2.156889 6 C pz
Vector 81 Occ=0.000000D+00 E= 1.156003D-01
MO Center= -3.0D-01, 1.0D-01, 1.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.882864 10 C s 101 -14.388422 4 C s
130 -11.161675 5 C s 73 11.076893 3 C px
287 8.908936 9 C px 72 8.781991 3 C s
344 7.888663 11 C s 210 7.732523 8 Br s
188 -7.595751 7 C s 373 -6.947632 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245841D-01
MO Center= -7.6D-01, 2.5D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.880743 12 C pz 104 1.769220 4 C pz
347 1.499847 11 C pz 191 -1.276251 7 C pz
133 -0.767581 5 C pz 75 -0.683578 3 C pz
162 0.650060 6 C pz 374 0.520196 12 C px
228 0.479549 8 Br pz 131 0.450834 5 C px
Vector 83 Occ=0.000000D+00 E= 1.302316D-01
MO Center= -1.5D+00, -1.5D+00, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 9.994740 17 H s 288 9.114359 9 C py
345 -9.012764 11 C px 452 -8.644450 19 H s
103 5.122709 4 C py 161 4.822951 6 C py
287 -4.228354 9 C px 131 4.109364 5 C px
412 -3.488232 15 H s 130 3.413627 5 C s
Vector 84 Occ=0.000000D+00 E= 1.320990D-01
MO Center= -6.9D-01, 2.4D-01, -9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.374198 4 C pz 75 -2.877837 3 C pz
318 -2.878358 10 C pz 345 -2.843053 11 C px
162 2.772199 6 C pz 133 -2.713248 5 C pz
287 -2.347544 9 C px 452 -2.343235 19 H s
288 2.316576 9 C py 289 2.152004 9 C pz
Vector 85 Occ=0.000000D+00 E= 1.350547D-01
MO Center= -7.1D-01, -7.5D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.990415 7 C px 210 -5.789832 8 Br s
374 5.712770 12 C px 345 -5.242409 11 C px
160 -4.831816 6 C px 316 4.738847 10 C px
344 4.737546 11 C s 402 4.648829 14 H s
44 -4.181519 2 C px 287 -3.711237 9 C px
Vector 86 Occ=0.000000D+00 E= 1.370556D-01
MO Center= 8.3D-02, 2.1D+00, 4.2D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.127665 16 H s 74 7.803506 3 C py
402 -6.982390 14 H s 131 -6.446177 5 C px
130 -4.720166 5 C s 189 -4.584399 7 C px
374 -4.021310 12 C px 103 -3.843463 4 C py
101 -3.418440 4 C s 210 3.359095 8 Br s
Vector 87 Occ=0.000000D+00 E= 1.505508D-01
MO Center= -1.1D+00, 5.8D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.378319 2 C pz 376 -4.285626 12 C pz
75 -2.834964 3 C pz 289 2.404917 9 C pz
191 -1.822656 7 C pz 162 1.209316 6 C pz
44 -1.196531 2 C px 318 -1.129319 10 C pz
102 -1.102464 4 C px 131 1.100978 5 C px
Vector 88 Occ=0.000000D+00 E= 1.519176D-01
MO Center= -1.1D+00, 1.1D+00, -9.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.648631 8 Br s 432 4.045540 17 H s
44 3.964736 2 C px 412 3.465704 15 H s
422 -3.207522 16 H s 73 -3.139436 3 C px
402 -2.746444 14 H s 103 -2.434204 4 C py
374 -2.207057 12 C px 288 2.179791 9 C py
Vector 89 Occ=0.000000D+00 E= 1.536629D-01
MO Center= 8.4D-02, 1.3D+00, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.361977 10 C s 412 -6.460351 15 H s
422 5.680624 16 H s 130 -5.575776 5 C s
103 5.134622 4 C py 131 -4.913593 5 C px
102 4.582920 4 C px 344 3.591326 11 C s
101 -3.185229 4 C s 72 2.972202 3 C s
Vector 90 Occ=0.000000D+00 E= 1.591016D-01
MO Center= -9.5D-01, -8.5D-01, -9.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.367603 5 C s 315 -10.367064 10 C s
442 -9.986289 18 H s 101 9.238608 4 C s
317 -9.237013 10 C py 432 7.724609 17 H s
422 -7.653677 16 H s 102 -7.603440 4 C px
287 -7.418289 9 C px 452 6.492331 19 H s
Vector 91 Occ=0.000000D+00 E= 1.699333D-01
MO Center= -6.7D-01, 1.2D+00, -3.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.951742 4 C s 422 10.527023 16 H s
103 9.287493 4 C py 131 -8.793535 5 C px
412 -8.443552 15 H s 315 -7.668380 10 C s
345 7.601355 11 C px 74 -7.366518 3 C py
72 -7.184991 3 C s 344 -6.501034 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738075D-01
MO Center= -8.0D-01, -5.3D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.201291 8 Br s 347 3.990254 11 C pz
376 -3.594846 12 C pz 191 2.814814 7 C pz
318 -2.545828 10 C pz 189 -2.313576 7 C px
374 -1.545206 12 C px 44 1.381325 2 C px
131 -1.387016 5 C px 75 1.319807 3 C pz
Vector 93 Occ=0.000000D+00 E= 1.766875D-01
MO Center= -1.3D-01, -9.6D-01, 3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.640721 8 Br s 317 4.939034 10 C py
189 -4.786528 7 C px 288 -4.095775 9 C py
442 3.926752 18 H s 452 -3.931013 19 H s
374 -3.834094 12 C px 345 -3.581798 11 C px
287 -3.334845 9 C px 188 -3.249218 7 C s
Vector 94 Occ=0.000000D+00 E= 1.852754D-01
MO Center= -4.8D-01, 4.7D-01, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.728556 10 C s 101 -14.984597 4 C s
72 12.392079 3 C s 130 -12.414485 5 C s
287 10.544504 9 C px 373 -9.457007 12 C s
73 8.804016 3 C px 188 -8.631628 7 C s
102 8.229080 4 C px 344 7.958464 11 C s
Vector 95 Occ=0.000000D+00 E= 1.865431D-01
MO Center= -9.1D-01, -3.6D-01, -6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.617238 10 C s 288 10.105233 9 C py
161 9.760057 6 C py 346 9.256232 11 C py
188 -8.797906 7 C s 74 -8.585657 3 C py
375 -8.203067 12 C py 317 -8.002884 10 C py
103 7.836011 4 C py 45 7.053114 2 C py
Vector 96 Occ=0.000000D+00 E= 1.932542D-01
MO Center= -1.6D-01, 6.8D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 4.671699 10 C s 210 4.305423 8 Br s
104 4.167657 4 C pz 189 -4.099172 7 C px
133 -4.011698 5 C pz 75 -3.963230 3 C pz
46 3.593777 2 C pz 72 3.087005 3 C s
188 -3.074971 7 C s 130 -2.886745 5 C s
Vector 97 Occ=0.000000D+00 E= 1.944789D-01
MO Center= -6.5D-01, 8.8D-01, 7.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.935294 8 Br s 189 -14.457745 7 C px
44 11.435966 2 C px 188 -7.271308 7 C s
72 6.751972 3 C s 374 -6.058754 12 C px
102 5.903142 4 C px 130 -5.658641 5 C s
315 5.591279 10 C s 74 5.466782 3 C py
Vector 98 Occ=0.000000D+00 E= 2.020753D-01
MO Center= -8.5D-01, -5.3D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.834132 7 C pz 289 -4.910030 9 C pz
318 4.292905 10 C pz 46 4.044580 2 C pz
75 -3.038875 3 C pz 347 -2.929782 11 C pz
104 2.651520 4 C pz 133 -2.264263 5 C pz
376 -2.168544 12 C pz 189 1.343810 7 C px
Vector 99 Occ=0.000000D+00 E= 2.088802D-01
MO Center= 3.1D-01, -1.4D-01, 7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.002434 7 C px 315 -13.632139 10 C s
210 -13.517877 8 Br s 188 9.952743 7 C s
130 9.157734 5 C s 373 9.030358 12 C s
72 -8.208767 3 C s 102 -8.119473 4 C px
287 -7.734647 9 C px 101 7.136776 4 C s
Vector 100 Occ=0.000000D+00 E= 2.201965D-01
MO Center= 9.9D-02, 6.0D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -10.180136 8 Br s 162 9.726259 6 C pz
376 -7.162595 12 C pz 189 6.238276 7 C px
161 5.014660 6 C py 191 -4.857536 7 C pz
133 -4.769559 5 C pz 73 -4.458131 3 C px
103 4.324278 4 C py 44 4.294586 2 C px
Vector 101 Occ=0.000000D+00 E= 2.212316D-01
MO Center= 3.8D-01, 3.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 14.556948 6 C pz 376 -10.483425 12 C pz
191 -8.674626 7 C pz 133 -6.604268 5 C pz
210 6.612612 8 Br s 73 4.468523 3 C px
347 4.123726 11 C pz 130 -4.083242 5 C s
289 4.088809 9 C pz 101 -3.834568 4 C s
Vector 102 Occ=0.000000D+00 E= 2.250942D-01
MO Center= 1.0D-01, 2.3D-01, -8.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.929367 10 C s 101 -22.098207 4 C s
130 -19.577430 5 C s 344 16.486178 11 C s
72 16.394563 3 C s 287 12.912717 9 C px
346 10.199568 11 C py 190 10.058171 7 C py
73 9.869220 3 C px 373 -9.678640 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267097D-01
MO Center= 2.0D-01, 2.0D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.570983 6 C pz 376 -8.546452 12 C pz
315 7.015094 10 C s 191 -5.957419 7 C pz
101 -4.815964 4 C s 130 -4.208694 5 C s
347 3.631007 11 C pz 72 3.464108 3 C s
344 3.101516 11 C s 287 2.620923 9 C px
Vector 104 Occ=0.000000D+00 E= 2.326485D-01
MO Center= -4.4D-01, 3.3D-02, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.087368 10 C s 101 -26.545875 4 C s
130 -22.925363 5 C s 72 19.042770 3 C s
190 14.884082 7 C py 344 14.785879 11 C s
373 -13.579302 12 C s 73 13.506181 3 C px
287 13.022888 9 C px 188 -11.369173 7 C s
Vector 105 Occ=0.000000D+00 E= 2.372800D-01
MO Center= -3.8D-01, 1.2D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.269968 10 C s 374 9.769912 12 C px
101 -9.681557 4 C s 160 -8.146727 6 C px
344 7.824001 11 C s 189 7.119353 7 C px
73 6.776558 3 C px 131 6.791874 5 C px
159 5.654990 6 C s 130 -4.997168 5 C s
Vector 106 Occ=0.000000D+00 E= 2.424659D-01
MO Center= -6.1D-01, 6.7D-01, -7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -17.457067 10 C s 101 16.660683 4 C s
189 -15.387624 7 C px 130 12.133186 5 C s
210 9.443778 8 Br s 375 -9.245270 12 C py
344 -8.233168 11 C s 316 -6.405305 10 C px
72 -5.981092 3 C s 73 -5.431197 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449682D-01
MO Center= -1.2D+00, -5.5D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.335068 10 C s 189 8.521896 7 C px
317 7.535531 10 C py 287 -7.002770 9 C px
375 6.673250 12 C py 130 5.759462 5 C s
346 -5.720107 11 C py 345 5.656602 11 C px
422 -5.326270 16 H s 344 -5.120280 11 C s
Vector 108 Occ=0.000000D+00 E= 2.580325D-01
MO Center= -9.4D-01, 6.4D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.083987 10 C s 101 -15.833947 4 C s
161 13.755036 6 C py 130 -10.175209 5 C s
188 -10.055659 7 C s 72 9.988985 3 C s
344 9.218024 11 C s 288 9.025128 9 C py
373 -8.187313 12 C s 287 7.127064 9 C px
Vector 109 Occ=0.000000D+00 E= 2.612595D-01
MO Center= -6.2D-01, 3.4D-01, -6.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.249209 10 C s 189 -16.810314 7 C px
130 -15.990370 5 C s 72 14.496433 3 C s
101 -14.242038 4 C s 287 14.086705 9 C px
160 12.320802 6 C px 373 -12.237432 12 C s
73 9.858933 3 C px 374 -9.569646 12 C px
Vector 110 Occ=0.000000D+00 E= 2.642122D-01
MO Center= 4.8D-01, -5.3D-02, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -10.067575 10 C s 130 9.205716 5 C s
189 8.895836 7 C px 160 -8.262814 6 C px
72 -7.810458 3 C s 287 -7.728213 9 C px
101 7.206883 4 C s 374 6.730264 12 C px
373 6.567732 12 C s 73 -5.843228 3 C px
Vector 111 Occ=0.000000D+00 E= 2.775200D-01
MO Center= -2.3D-01, -1.3D-01, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.604378 10 C s 344 15.594486 11 C s
101 -15.131755 4 C s 161 15.035629 6 C py
287 12.599131 9 C px 45 12.123859 2 C py
346 11.732041 11 C py 188 -11.072058 7 C s
73 11.001443 3 C px 131 10.775869 5 C px
Vector 112 Occ=0.000000D+00 E= 2.824646D-01
MO Center= -1.6D+00, 7.7D-01, -9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.705923 2 C pz 376 -6.573150 12 C pz
75 -3.090084 3 C pz 374 2.578656 12 C px
44 -2.443390 2 C px 17 -2.413189 1 O pz
347 2.274538 11 C pz 73 2.186509 3 C px
160 -2.187509 6 C px 189 2.089782 7 C px
Vector 113 Occ=0.000000D+00 E= 2.839544D-01
MO Center= -1.4D+00, 8.3D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -9.904109 12 C px 44 9.266099 2 C px
189 -8.980458 7 C px 160 8.823965 6 C px
73 -8.231160 3 C px 39 5.753106 2 C s
101 5.707069 4 C s 315 -4.664360 10 C s
132 -4.246250 5 C py 286 3.964315 9 C s
Vector 114 Occ=0.000000D+00 E= 2.918935D-01
MO Center= -1.3D+00, -4.8D-02, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.983414 4 C s 315 -16.454239 10 C s
130 11.211272 5 C s 344 -10.909513 11 C s
189 -10.503368 7 C px 103 10.165187 4 C py
74 -9.950633 3 C py 72 -9.474874 3 C s
316 -8.197807 10 C px 73 -7.491590 3 C px
Vector 115 Occ=0.000000D+00 E= 2.980263D-01
MO Center= -4.0D-01, 7.5D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.173079 10 C s 101 -16.177848 4 C s
130 -15.616148 5 C s 375 10.485795 12 C py
102 10.315135 4 C px 344 9.138171 11 C s
73 8.974148 3 C px 190 8.768171 7 C py
72 7.470494 3 C s 316 7.344185 10 C px
Vector 116 Occ=0.000000D+00 E= 3.030185D-01
MO Center= -4.4D-01, -1.7D-01, -2.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.114178 2 C px 375 9.497662 12 C py
189 -8.974995 7 C px 345 -8.441888 11 C px
374 -7.885032 12 C px 160 7.773644 6 C px
102 7.343532 4 C px 103 7.140674 4 C py
130 -6.783973 5 C s 317 6.789485 10 C py
Vector 117 Occ=0.000000D+00 E= 3.152137D-01
MO Center= -8.2D-02, -2.6D-01, -3.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 28.496489 10 C s 130 -20.587943 5 C s
287 17.580569 9 C px 101 -17.156336 4 C s
72 16.612075 3 C s 102 15.381629 4 C px
373 -12.625866 12 C s 131 -12.041336 5 C px
190 11.961917 7 C py 188 -11.258517 7 C s
Vector 118 Occ=0.000000D+00 E= 3.155264D-01
MO Center= -2.0D-01, 9.6D-01, -1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 15.069155 10 C s 74 -12.435594 3 C py
103 9.195968 4 C py 317 -8.447815 10 C py
402 8.113494 14 H s 288 7.818975 9 C py
346 7.506050 11 C py 210 6.925747 8 Br s
45 6.670225 2 C py 287 6.668093 9 C px
Vector 119 Occ=0.000000D+00 E= 3.242811D-01
MO Center= -1.5D+00, -6.2D-01, -9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.915151 10 C s 101 -17.625304 4 C s
130 -14.897834 5 C s 317 14.785674 10 C py
344 14.461961 11 C s 73 14.179744 3 C px
316 13.039140 10 C px 442 11.620018 18 H s
374 10.508801 12 C px 45 10.241942 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266164D-01
MO Center= -1.2D+00, -4.0D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.239158 4 C s 210 -8.540125 8 Br s
130 7.634925 5 C s 103 7.582297 4 C py
14 -7.480045 1 O s 317 -7.491434 10 C py
190 -6.853743 7 C py 72 -6.634901 3 C s
288 6.471093 9 C py 74 -6.412815 3 C py
Vector 121 Occ=0.000000D+00 E= 3.294338D-01
MO Center= 1.1D+00, -6.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.512166 4 C s 225 4.199567 8 Br pz
315 -4.034813 10 C s 191 -4.000674 7 C pz
130 3.838070 5 C s 317 -3.509027 10 C py
219 2.939229 8 Br pz 190 -2.851613 7 C py
72 -2.645066 3 C s 46 -2.619596 2 C pz
Vector 122 Occ=0.000000D+00 E= 3.399510D-01
MO Center= -1.4D-01, 6.7D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.846295 6 C py 190 -9.011945 7 C py
103 8.179566 4 C py 288 7.962684 9 C py
130 6.986383 5 C s 101 6.804913 4 C s
132 -6.476109 5 C py 282 -6.410069 9 C s
72 -6.009337 3 C s 432 5.520740 17 H s
Vector 123 Occ=0.000000D+00 E= 3.489623D-01
MO Center= 4.6D-01, -4.1D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 10.066299 7 C px 374 7.698092 12 C px
160 -7.612986 6 C px 184 -5.952383 7 C s
344 4.985604 11 C s 188 4.836510 7 C s
210 -4.815929 8 Br s 159 4.732068 6 C s
44 -4.589253 2 C px 14 -4.530813 1 O s
Vector 124 Occ=0.000000D+00 E= 3.612499D-01
MO Center= -2.2D-01, 4.9D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.641488 7 C px 317 8.424976 10 C py
375 8.449030 12 C py 14 -7.751254 1 O s
188 7.540974 7 C s 346 -7.349064 11 C py
422 -7.205752 16 H s 126 7.143272 5 C s
160 -6.786874 6 C px 374 6.803709 12 C px
Vector 125 Occ=0.000000D+00 E= 3.656885D-01
MO Center= -6.5D-01, 2.3D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.429382 10 C s 131 -6.651463 5 C px
422 6.405325 16 H s 375 -5.670137 12 C py
374 5.222645 12 C px 344 5.111407 11 C s
161 4.902021 6 C py 45 4.836332 2 C py
44 -4.430114 2 C px 189 3.919505 7 C px
Vector 126 Occ=0.000000D+00 E= 3.783677D-01
MO Center= -1.2D+00, 3.6D-01, -7.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.476192 8 Br s 189 14.259741 7 C px
103 10.795581 4 C py 14 9.808942 1 O s
101 9.327194 4 C s 375 -9.366750 12 C py
315 -7.792043 10 C s 345 7.650236 11 C px
44 7.598100 2 C px 130 7.522370 5 C s
Vector 127 Occ=0.000000D+00 E= 3.942858D-01
MO Center= -7.3D-01, -2.9D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.089534 7 C px 210 -19.868093 8 Br s
374 10.309526 12 C px 44 -9.687832 2 C px
160 -8.555388 6 C px 188 8.299053 7 C s
102 -7.450484 4 C px 72 -7.035365 3 C s
311 -6.863292 10 C s 16 -5.537674 1 O py
Vector 128 Occ=0.000000D+00 E= 4.102071D-01
MO Center= -4.8D-01, 5.1D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.329500 7 C px 44 -8.934480 2 C px
210 -8.199298 8 Br s 374 7.881261 12 C px
160 -7.603795 6 C px 14 -5.482564 1 O s
373 4.258843 12 C s 188 4.026665 7 C s
159 3.830035 6 C s 131 3.640259 5 C px
Vector 129 Occ=0.000000D+00 E= 4.251117D-01
MO Center= -6.2D-01, -6.0D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 8.455080 12 C px 155 -7.678646 6 C s
160 -7.503721 6 C px 131 6.061940 5 C px
344 5.856823 11 C s 369 -5.866490 12 C s
14 5.516016 1 O s 345 -5.143788 11 C px
375 -4.651169 12 C py 422 -4.329603 16 H s
Vector 130 Occ=0.000000D+00 E= 4.305321D-01
MO Center= -7.1D-01, 9.8D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.770557 10 C s 101 -12.866128 4 C s
130 -9.444502 5 C s 375 8.797629 12 C py
72 8.586453 3 C s 344 8.232545 11 C s
155 -7.380377 6 C s 190 6.643576 7 C py
102 6.527291 4 C px 126 -6.441602 5 C s
Vector 131 Occ=0.000000D+00 E= 4.337113D-01
MO Center= -6.9D-01, -2.0D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.102634 8 Br s 315 -7.210988 10 C s
288 -6.900583 9 C py 97 5.117344 4 C s
14 -4.994770 1 O s 161 -4.943334 6 C py
189 -4.692130 7 C px 391 4.570253 13 H s
101 4.478982 4 C s 282 4.420742 9 C s
Vector 132 Occ=0.000000D+00 E= 4.481494D-01
MO Center= -9.1D-02, 6.2D-01, 2.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.845462 8 Br s 189 -13.896650 7 C px
188 -8.282049 7 C s 155 6.959145 6 C s
374 -6.225831 12 C px 72 5.850793 3 C s
315 5.765690 10 C s 373 -5.777555 12 C s
68 -5.046282 3 C s 44 4.970123 2 C px
Vector 133 Occ=0.000000D+00 E= 4.645058D-01
MO Center= -9.0D-01, 9.0D-01, -8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.008653 2 C px 39 -7.720665 2 C s
14 6.599008 1 O s 315 -5.515406 10 C s
73 -5.201163 3 C px 184 5.145259 7 C s
131 -4.958866 5 C px 189 4.799239 7 C px
374 -4.662411 12 C px 287 -4.208362 9 C px
Vector 134 Occ=0.000000D+00 E= 4.722907D-01
MO Center= -3.9D-01, 4.6D-01, -8.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.803944 6 C px 369 3.460387 12 C s
374 -3.139526 12 C px 191 -2.674567 7 C pz
162 2.646717 6 C pz 189 -2.344029 7 C px
223 2.111663 8 Br px 210 -2.037476 8 Br s
161 -1.920400 6 C py 14 -1.863633 1 O s
Vector 135 Occ=0.000000D+00 E= 4.742624D-01
MO Center= -5.5D-01, -2.4D-01, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.222059 12 C s 160 8.220615 6 C px
189 -5.812003 7 C px 287 5.225079 9 C px
282 -5.126604 9 C s 68 4.975288 3 C s
374 -4.938479 12 C px 131 -4.572100 5 C px
14 -4.450178 1 O s 315 4.271551 10 C s
Vector 136 Occ=0.000000D+00 E= 4.757847D-01
MO Center= -1.1D+00, 1.7D-01, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.896770 10 C s 374 7.462771 12 C px
344 7.363531 11 C s 101 -7.099743 4 C s
73 6.023232 3 C px 155 -6.025756 6 C s
161 5.864174 6 C py 160 -5.807731 6 C px
130 -4.925404 5 C s 45 4.887001 2 C py
Vector 137 Occ=0.000000D+00 E= 4.851037D-01
MO Center= -8.0D-01, 1.0D+00, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.850521 10 C s 130 -9.913606 5 C s
160 9.373608 6 C px 72 9.106570 3 C s
44 8.102258 2 C px 101 -8.074567 4 C s
287 7.509366 9 C px 210 -7.347596 8 Br s
374 -7.088969 12 C px 190 6.266260 7 C py
Vector 138 Occ=0.000000D+00 E= 4.912751D-01
MO Center= -1.3D-01, -2.6D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.564906 7 C px 210 -17.194300 8 Br s
188 6.199066 7 C s 344 6.172640 11 C s
422 -6.094763 16 H s 160 -5.629829 6 C px
282 5.588512 9 C s 374 5.184437 12 C px
288 5.066887 9 C py 340 -5.076269 11 C s
Vector 139 Occ=0.000000D+00 E= 4.979817D-01
MO Center= -1.1D+00, 4.8D-02, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -6.438350 11 C s 39 5.875412 2 C s
184 5.290641 7 C s 126 -5.055429 5 C s
311 4.486866 10 C s 282 -3.321722 9 C s
101 -3.273804 4 C s 313 3.264506 10 C py
103 -3.211176 4 C py 315 3.167605 10 C s
Vector 140 Occ=0.000000D+00 E= 4.994082D-01
MO Center= -1.0D+00, 7.4D-02, -9.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.753464 11 C s 39 -2.814067 2 C s
315 -2.625934 10 C s 311 -2.552750 10 C s
126 2.141734 5 C s 101 2.109155 4 C s
287 -2.013339 9 C px 72 -1.938273 3 C s
282 1.816175 9 C s 74 -1.781423 3 C py
Vector 141 Occ=0.000000D+00 E= 5.054114D-01
MO Center= -5.5D-01, 1.3D+00, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.409064 5 C s 315 -8.694682 10 C s
97 -5.837107 4 C s 184 -5.802195 7 C s
101 5.454738 4 C s 161 -5.172135 6 C py
422 5.042086 16 H s 14 -4.818451 1 O s
103 4.599843 4 C py 288 -4.141060 9 C py
Vector 142 Occ=0.000000D+00 E= 5.251894D-01
MO Center= -1.2D+00, 2.1D+00, -5.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.989166 3 C pz 191 0.817182 7 C pz
75 -0.780790 3 C pz 162 -0.693411 6 C pz
315 -0.692886 10 C s 101 0.668045 4 C s
100 0.639000 4 C pz 67 -0.599609 3 C pz
374 -0.573482 12 C px 311 -0.564278 10 C s
Vector 143 Occ=0.000000D+00 E= 5.319991D-01
MO Center= -6.3D-01, -1.6D+00, -6.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.672573 12 C pz 162 -1.323973 6 C pz
315 1.293030 10 C s 46 -1.236374 2 C pz
314 -0.913033 10 C pz 285 -0.880952 9 C pz
318 0.820368 10 C pz 101 -0.805909 4 C s
75 0.748332 3 C pz 347 -0.751968 11 C pz
Vector 144 Occ=0.000000D+00 E= 5.365203D-01
MO Center= -1.2D+00, 3.2D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.323841 10 C s 282 -7.029175 9 C s
126 -6.698052 5 C s 97 6.592500 4 C s
157 5.334293 6 C py 371 -5.345581 12 C py
422 -5.206645 16 H s 131 5.087202 5 C px
68 -4.789939 3 C s 391 4.369135 13 H s
Vector 145 Occ=0.000000D+00 E= 5.432677D-01
MO Center= -1.4D+00, 3.1D-01, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.168875 10 C s 101 -14.012714 4 C s
130 -12.880681 5 C s 72 8.977913 3 C s
340 8.177773 11 C s 73 8.108949 3 C px
311 -7.892019 10 C s 373 -7.806245 12 C s
287 6.569085 9 C px 344 6.420114 11 C s
Vector 146 Occ=0.000000D+00 E= 5.445334D-01
MO Center= -8.4D-01, 9.8D-02, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.573391 10 C s 130 -5.781589 5 C s
101 -5.679037 4 C s 340 4.652956 11 C s
311 -4.603312 10 C s 72 3.746741 3 C s
373 -3.711987 12 C s 73 3.617683 3 C px
188 -3.095543 7 C s 282 3.105674 9 C s
Vector 147 Occ=0.000000D+00 E= 5.558865D-01
MO Center= -9.0D-01, 4.2D-01, -6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.060505 10 C s 39 6.839173 2 C s
156 6.178236 6 C px 370 6.144896 12 C px
210 5.080570 8 Br s 186 -5.005090 7 C py
41 -4.941605 2 C py 101 -4.771619 4 C s
130 -4.518905 5 C s 282 -4.512510 9 C s
Vector 148 Occ=0.000000D+00 E= 5.625420D-01
MO Center= -7.9D-01, 9.2D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.644330 7 C px 97 -9.378375 4 C s
68 8.997946 3 C s 340 8.763451 11 C s
160 8.702981 6 C px 374 -8.197690 12 C px
126 7.027723 5 C s 344 -5.716166 11 C s
131 -5.497496 5 C px 210 4.724485 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.655247D-01
MO Center= -7.3D-01, 1.5D+00, 4.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.124222 12 C pz 162 3.933644 6 C pz
191 -2.817492 7 C pz 68 2.716746 3 C s
374 -2.558425 12 C px 160 2.454453 6 C px
189 -2.459146 7 C px 46 2.327329 2 C pz
344 -2.261721 11 C s 97 -2.225972 4 C s
Vector 150 Occ=0.000000D+00 E= 5.866942D-01
MO Center= -7.1D-01, -4.2D-01, -8.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.188788 10 C s 39 4.834285 2 C s
101 3.168690 4 C s 344 -2.904250 11 C s
130 2.633995 5 C s 189 -2.475651 7 C px
184 2.374280 7 C s 14 -2.306162 1 O s
374 -2.246254 12 C px 191 -2.049993 7 C pz
Vector 151 Occ=0.000000D+00 E= 5.905918D-01
MO Center= -5.1D-01, 1.3D-01, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.816076 10 C s 189 10.949091 7 C px
344 8.857597 11 C s 374 8.103228 12 C px
101 -7.867965 4 C s 39 -7.515162 2 C s
160 -6.686427 6 C px 210 -6.617677 8 Br s
161 6.072131 6 C py 14 5.725395 1 O s
Vector 152 Occ=0.000000D+00 E= 5.953763D-01
MO Center= -7.1D-01, 4.9D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -2.576945 10 C s 101 2.556530 4 C s
374 -2.224902 12 C px 376 -1.904713 12 C pz
160 1.818328 6 C px 344 -1.745967 11 C s
162 1.496314 6 C pz 130 1.435034 5 C s
282 -1.399883 9 C s 46 1.308631 2 C pz
Vector 153 Occ=0.000000D+00 E= 5.978864D-01
MO Center= -7.7D-01, 3.8D-01, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.389432 4 C s 315 -6.037478 10 C s
130 5.648134 5 C s 210 -5.602036 8 Br s
68 -5.162161 3 C s 374 -5.164799 12 C px
157 -5.123825 6 C py 73 -5.060067 3 C px
282 -5.025392 9 C s 44 4.873680 2 C px
Vector 154 Occ=0.000000D+00 E= 6.109948D-01
MO Center= 2.2D-01, -4.3D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.016453 7 C s 189 8.135339 7 C px
39 8.045385 2 C s 210 -7.934101 8 Br s
223 6.972148 8 Br px 315 -6.783467 10 C s
311 -5.778009 10 C s 287 -5.590720 9 C px
317 5.368874 10 C py 72 -4.513126 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157468D-01
MO Center= -5.2D-01, -9.5D-02, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.934541 6 C pz 376 -2.629580 12 C pz
191 -1.909421 7 C pz 133 -1.898128 5 C pz
314 -1.295604 10 C pz 249 -1.103051 8 Br dxz
42 1.053201 2 C pz 71 -0.986522 3 C pz
343 0.929169 11 C pz 267 0.916271 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.258662D-01
MO Center= 6.3D-01, -3.8D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.442392 8 Br dxz 191 2.099695 7 C pz
243 -1.371793 8 Br dxz 126 1.282060 5 C s
97 -1.175798 4 C s 162 -1.177117 6 C pz
187 1.090357 7 C pz 46 0.914248 2 C pz
343 0.855994 11 C pz 39 0.799896 2 C s
Vector 157 Occ=0.000000D+00 E= 6.310667D-01
MO Center= 1.5D+00, -1.9D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.373785 5 C s 162 2.606081 6 C pz
133 -2.552280 5 C pz 39 2.132247 2 C s
97 -2.044444 4 C s 104 2.034703 4 C pz
245 -1.829583 8 Br dyz 251 1.721152 8 Br dyz
376 -1.591112 12 C pz 184 1.512882 7 C s
Vector 158 Occ=0.000000D+00 E= 6.340575D-01
MO Center= -4.4D-01, 4.6D-01, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.485203 5 C s 340 -9.845488 11 C s
39 9.440582 2 C s 68 -9.395937 3 C s
311 8.807920 10 C s 184 -5.208072 7 C s
97 -4.766185 4 C s 287 3.878584 9 C px
315 3.888414 10 C s 375 -3.883239 12 C py
Vector 159 Occ=0.000000D+00 E= 6.407345D-01
MO Center= -4.8D-01, 1.1D+00, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.124180 7 C s 189 11.659792 7 C px
68 10.994451 3 C s 287 -8.009123 9 C px
282 -7.731997 9 C s 190 -7.090829 7 C py
73 -7.043050 3 C px 130 6.996160 5 C s
315 -6.931280 10 C s 72 -6.581816 3 C s
Vector 160 Occ=0.000000D+00 E= 6.417855D-01
MO Center= -1.0D+00, 6.3D-01, 8.1D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.507518 6 C pz 376 -3.396638 12 C pz
191 -2.516453 7 C pz 347 2.394386 11 C pz
189 -2.295198 7 C px 184 -2.102622 7 C s
318 -1.779625 10 C pz 42 1.521946 2 C pz
289 1.511035 9 C pz 68 -1.382955 3 C s
Vector 161 Occ=0.000000D+00 E= 6.474375D-01
MO Center= -8.5D-01, 2.0D-01, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 3.945874 9 C s 39 3.192782 2 C s
131 -2.624277 5 C px 315 2.287400 10 C s
347 2.076006 11 C pz 345 1.914412 11 C px
102 1.835696 4 C px 318 -1.836929 10 C pz
287 1.721928 9 C px 74 1.585635 3 C py
Vector 162 Occ=0.000000D+00 E= 6.491190D-01
MO Center= -1.3D+00, -3.7D-01, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.019057 2 C s 282 8.129852 9 C s
317 -5.554158 10 C py 155 -4.578071 6 C s
184 4.486245 7 C s 287 4.168856 9 C px
441 -4.172515 18 H s 345 3.971811 11 C px
442 -3.950563 18 H s 14 -3.826850 1 O s
Vector 163 Occ=0.000000D+00 E= 6.553725D-01
MO Center= -5.9D-01, 1.1D+00, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.478861 5 C s 131 -10.482856 5 C px
97 10.414871 4 C s 160 10.342390 6 C px
130 -9.706851 5 C s 374 -9.671524 12 C px
315 9.315614 10 C s 102 8.170057 4 C px
375 7.717385 12 C py 39 -7.648601 2 C s
Vector 164 Occ=0.000000D+00 E= 6.585372D-01
MO Center= -6.3D-01, -1.4D+00, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.478466 10 C py 288 9.275056 9 C py
101 7.416509 4 C s 369 6.445307 12 C s
340 -6.274126 11 C s 190 -6.052175 7 C py
130 6.000893 5 C s 287 -5.992307 9 C px
184 -5.736342 7 C s 315 -5.741608 10 C s
Vector 165 Occ=0.000000D+00 E= 6.651927D-01
MO Center= -4.8D-01, 1.2D+00, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.812778 10 C s 103 10.897563 4 C py
74 -10.271762 3 C py 282 9.418714 9 C s
344 9.327311 11 C s 45 8.348961 2 C py
161 6.848133 6 C py 39 6.474808 2 C s
402 6.304311 14 H s 130 -6.138269 5 C s
Vector 166 Occ=0.000000D+00 E= 6.690249D-01
MO Center= -3.6D-01, 5.4D-01, -4.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.474135 12 C pz 315 -3.518134 10 C s
162 -3.461093 6 C pz 184 -2.877769 7 C s
101 2.734512 4 C s 131 -2.677626 5 C px
46 -2.495670 2 C pz 344 -2.366054 11 C s
133 2.309996 5 C pz 374 -2.291428 12 C px
Vector 167 Occ=0.000000D+00 E= 6.730501D-01
MO Center= -6.3D-01, -2.6D-01, 6.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 4.290902 10 C s 101 -3.394578 4 C s
184 2.996161 7 C s 344 2.415646 11 C s
130 -2.333632 5 C s 126 2.316236 5 C s
340 2.097133 11 C s 73 2.072921 3 C px
287 2.038272 9 C px 72 2.021500 3 C s
Vector 168 Occ=0.000000D+00 E= 6.764978D-01
MO Center= -3.1D-01, 1.3D+00, -4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.575922 10 C s 97 15.633977 4 C s
340 11.295671 11 C s 101 -11.063104 4 C s
375 9.418834 12 C py 68 -9.198968 3 C s
130 -8.431350 5 C s 72 8.299076 3 C s
288 6.803987 9 C py 102 6.622418 4 C px
Vector 169 Occ=0.000000D+00 E= 6.875349D-01
MO Center= -8.7D-01, -1.8D-01, -9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.201868 4 C s 315 -16.153015 10 C s
311 14.013599 10 C s 130 12.560705 5 C s
73 -10.665052 3 C px 72 -9.409445 3 C s
190 -9.098580 7 C py 282 -8.196722 9 C s
344 -7.492841 11 C s 189 -7.386523 7 C px
Vector 170 Occ=0.000000D+00 E= 6.941485D-01
MO Center= -2.0D-01, 1.3D-01, -2.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.275150 12 C pz 162 2.152390 6 C pz
315 -1.451736 10 C s 184 -1.356943 7 C s
73 -1.155764 3 C px 191 -0.988163 7 C pz
287 -0.984375 9 C px 347 0.982438 11 C pz
131 -0.958699 5 C px 344 -0.931193 11 C s
Vector 171 Occ=0.000000D+00 E= 6.968234D-01
MO Center= -1.5D-02, -3.2D-01, 5.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.424906 5 C s 282 8.030760 9 C s
184 -7.871237 7 C s 317 7.008263 10 C py
375 6.196427 12 C py 287 -6.158892 9 C px
161 -5.526718 6 C py 315 -5.260301 10 C s
345 -5.265093 11 C px 346 -5.069894 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065384D-01
MO Center= -3.3D-01, -1.2D-01, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.212234 10 C s 315 -10.828070 10 C s
68 8.562040 3 C s 130 7.120691 5 C s
369 -6.670829 12 C s 373 6.361478 12 C s
188 6.247676 7 C s 340 -6.220510 11 C s
161 -6.034119 6 C py 101 5.869387 4 C s
Vector 173 Occ=0.000000D+00 E= 7.147186D-01
MO Center= 5.4D-01, -1.9D-01, 1.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.622324 6 C s 282 -8.883204 9 C s
288 6.421493 9 C py 190 -5.969247 7 C py
315 -5.491793 10 C s 130 5.101354 5 C s
432 5.103792 17 H s 189 4.622404 7 C px
287 -4.624479 9 C px 186 -4.232366 7 C py
Vector 174 Occ=0.000000D+00 E= 7.237131D-01
MO Center= -4.2D-01, 3.8D-01, -3.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 1.238201 9 C py 68 1.216566 3 C s
190 -1.036146 7 C py 162 -1.004360 6 C pz
282 -1.001994 9 C s 376 0.979809 12 C pz
184 0.945810 7 C s 372 -0.934713 12 C pz
129 0.863006 5 C pz 342 -0.828425 11 C py
Vector 175 Occ=0.000000D+00 E= 7.286790D-01
MO Center= 4.7D-01, -4.6D-01, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.568087 7 C px 184 -8.200922 7 C s
210 -7.689883 8 Br s 315 -7.225967 10 C s
282 6.600614 9 C s 188 5.516129 7 C s
161 -5.273372 6 C py 311 5.124870 10 C s
345 4.983458 11 C px 373 4.893762 12 C s
Vector 176 Occ=0.000000D+00 E= 7.369509D-01
MO Center= -1.0D+00, 3.5D-01, -6.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.532034 7 C px 184 -1.220463 7 C s
187 1.027502 7 C pz 210 -1.012278 8 Br s
285 -0.831552 9 C pz 42 -0.687325 2 C pz
191 0.671009 7 C pz 158 -0.652332 6 C pz
71 0.631661 3 C pz 188 0.602506 7 C s
Vector 177 Occ=0.000000D+00 E= 7.448692D-01
MO Center= -9.9D-01, 4.1D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.618236 7 C px 68 4.786352 3 C s
184 -3.758413 7 C s 128 -3.547014 5 C py
98 3.301085 4 C px 315 3.227622 10 C s
317 3.139833 10 C py 157 -3.073580 6 C py
344 2.841726 11 C s 101 -2.805352 4 C s
Vector 178 Occ=0.000000D+00 E= 7.489394D-01
MO Center= -6.1D-01, 3.7D-01, -4.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.771951 7 C px 315 6.242789 10 C s
68 6.007916 3 C s 101 -4.994543 4 C s
340 -4.891607 11 C s 344 4.732735 11 C s
317 4.449456 10 C py 128 -4.244852 5 C py
316 4.043812 10 C px 98 3.999063 4 C px
Vector 179 Occ=0.000000D+00 E= 7.638694D-01
MO Center= 3.1D-01, -3.5D-01, 4.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.274709 7 C px 160 -7.873161 6 C px
210 -7.689377 8 Br s 374 7.403487 12 C px
311 -6.879106 10 C s 371 -6.775383 12 C py
342 -6.210433 11 C py 157 5.723860 6 C py
282 5.605320 9 C s 184 -5.224661 7 C s
Vector 180 Occ=0.000000D+00 E= 7.737195D-01
MO Center= -9.5D-01, -5.4D-02, -8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.884284 2 C s 155 9.892549 6 C s
340 -9.940245 11 C s 126 -8.918766 5 C s
369 -8.856541 12 C s 101 5.254687 4 C s
130 5.052720 5 C s 342 4.950363 11 C py
312 -4.868533 10 C px 97 4.760890 4 C s
Vector 181 Occ=0.000000D+00 E= 7.761150D-01
MO Center= 4.4D-01, -2.7D-01, 2.0D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.942304 6 C pz 191 -2.393469 7 C pz
376 -2.044587 12 C pz 39 2.021529 2 C s
68 -1.582541 3 C s 158 -1.513394 6 C pz
315 -1.264279 10 C s 369 -1.263955 12 C s
289 1.189719 9 C pz 187 1.174169 7 C pz
Vector 182 Occ=0.000000D+00 E= 7.832533D-01
MO Center= -4.1D-01, 3.6D-02, -4.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.386277 2 C s 68 -10.094579 3 C s
184 9.346525 7 C s 282 -8.995435 9 C s
97 8.306203 4 C s 126 -7.717504 5 C s
157 5.573810 6 C py 311 5.445164 10 C s
312 4.951573 10 C px 283 4.775430 9 C px
Vector 183 Occ=0.000000D+00 E= 7.933800D-01
MO Center= -8.6D-01, 9.6D-02, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.792685 11 C s 369 -12.834022 12 C s
155 12.474133 6 C s 184 -11.420355 7 C s
311 -11.314577 10 C s 282 9.289849 9 C s
315 -8.432538 10 C s 39 8.335055 2 C s
126 -5.430771 5 C s 41 5.362401 2 C py
Vector 184 Occ=0.000000D+00 E= 8.005285D-01
MO Center= -5.5D-01, -2.2D-01, -3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.834707 5 C s 97 -6.631824 4 C s
157 -5.252721 6 C py 184 -4.837556 7 C s
315 -4.821933 10 C s 101 4.465665 4 C s
156 -4.180926 6 C px 344 -3.940414 11 C s
374 -3.815815 12 C px 39 3.778561 2 C s
Vector 185 Occ=0.000000D+00 E= 8.145522D-01
MO Center= 1.9D-01, 6.4D-01, 8.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.703134 5 C s 184 -5.033320 7 C s
315 -4.592256 10 C s 97 -3.517614 4 C s
130 3.452306 5 C s 160 -3.125469 6 C px
101 3.060645 4 C s 44 -2.641467 2 C px
72 -2.567985 3 C s 374 2.522347 12 C px
Vector 186 Occ=0.000000D+00 E= 8.158980D-01
MO Center= -2.2D-02, 6.4D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.610706 7 C s 126 -2.002699 5 C s
155 -1.898729 6 C s 270 -1.818759 8 Br fyyz
162 -1.743462 6 C pz 219 1.704711 8 Br pz
160 1.586466 6 C px 374 -1.488372 12 C px
44 1.382553 2 C px 369 1.333569 12 C s
Vector 187 Occ=0.000000D+00 E= 8.331968D-01
MO Center= 3.4D-01, 3.4D-01, 3.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.254492 8 Br fyyz 100 0.910914 4 C pz
265 -0.906569 8 Br fxxz 71 -0.827160 3 C pz
376 -0.720500 12 C pz 184 0.653540 7 C s
46 0.646422 2 C pz 267 -0.610396 8 Br fxyz
160 0.590533 6 C px 42 0.543124 2 C pz
Vector 188 Occ=0.000000D+00 E= 8.515584D-01
MO Center= -8.1D-01, -5.1D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.199922 7 C s 155 -7.971702 6 C s
315 6.244339 10 C s 126 6.043279 5 C s
342 5.879560 11 C py 311 5.764194 10 C s
284 -5.597784 9 C py 68 -5.153159 3 C s
101 -4.919599 4 C s 186 -4.922917 7 C py
Vector 189 Occ=0.000000D+00 E= 8.644066D-01
MO Center= -7.3D-01, 1.3D+00, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.429600 12 C s 184 9.313185 7 C s
126 -7.726991 5 C s 155 -7.539389 6 C s
41 6.925621 2 C py 99 -6.861810 4 C py
128 -5.486726 5 C py 97 5.253487 4 C s
69 4.987543 3 C px 70 4.987850 3 C py
Vector 190 Occ=0.000000D+00 E= 8.856408D-01
MO Center= 7.6D-01, -7.5D-01, 1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.104101 8 Br fxyz 314 1.048266 10 C pz
285 -1.024664 9 C pz 162 -0.971337 6 C pz
158 0.874675 6 C pz 156 -0.813749 6 C px
369 -0.650987 12 C s 315 -0.599026 10 C s
68 -0.562210 3 C s 184 -0.521184 7 C s
Vector 191 Occ=0.000000D+00 E= 8.875897D-01
MO Center= 9.2D-02, 2.9D-01, -1.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.171600 8 Br pz 265 -2.400811 8 Br fxxz
270 -1.818770 8 Br fyyz 216 1.647663 8 Br pz
225 1.125737 8 Br pz 272 -1.120335 8 Br fzzz
100 -1.012381 4 C pz 184 0.943795 7 C s
71 0.922956 3 C pz 68 0.905260 3 C s
Vector 192 Occ=0.000000D+00 E= 8.973696D-01
MO Center= -1.2D+00, 6.4D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.206541 2 C py 68 -9.244919 3 C s
370 -7.828659 12 C px 101 7.032449 4 C s
184 -6.961533 7 C s 40 6.377138 2 C px
315 -6.262406 10 C s 14 5.798207 1 O s
189 -5.346302 7 C px 156 -5.270208 6 C px
Vector 193 Occ=0.000000D+00 E= 9.238397D-01
MO Center= 5.9D-01, -2.3D-01, 1.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.950089 11 C s 311 9.663055 10 C s
155 8.320376 6 C s 210 6.748019 8 Br s
371 -5.638589 12 C py 185 5.603345 7 C px
128 5.183988 5 C py 247 -5.066574 8 Br dxx
39 4.861243 2 C s 223 4.769817 8 Br px
Vector 194 Occ=0.000000D+00 E= 9.317867D-01
MO Center= -7.4D-01, 9.6D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.470647 3 C s 155 7.934431 6 C s
39 -7.456225 2 C s 97 -6.948974 4 C s
70 -5.626218 3 C py 40 -4.611928 2 C px
369 4.604891 12 C s 342 -3.911890 11 C py
128 3.719775 5 C py 283 3.498804 9 C px
Vector 195 Occ=0.000000D+00 E= 9.437173D-01
MO Center= -1.2D-01, -9.7D-01, -2.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.748262 9 C s 184 -9.911548 7 C s
315 -8.915864 10 C s 340 7.601626 11 C s
284 5.112861 9 C py 311 -5.128581 10 C s
130 4.888463 5 C s 186 4.899757 7 C py
313 -4.902515 10 C py 371 4.779250 12 C py
Vector 196 Occ=0.000000D+00 E= 9.576883D-01
MO Center= -8.2D-01, 1.1D-03, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.441040 8 Br pz 157 1.261022 6 C py
128 1.203047 5 C py 42 1.141032 2 C pz
372 -1.036439 12 C pz 272 -1.000927 8 Br fzzz
270 -0.966290 8 Br fyyz 155 0.893166 6 C s
374 -0.851077 12 C px 71 -0.846267 3 C pz
Vector 197 Occ=0.000000D+00 E= 9.665106D-01
MO Center= 5.1D-01, 5.8D-01, 2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.211558 5 C py 155 7.346594 6 C s
156 5.824313 6 C px 98 -5.290082 4 C px
14 -5.194610 1 O s 157 5.093915 6 C py
370 5.050525 12 C px 218 -4.292804 8 Br py
39 3.806728 2 C s 185 -3.805744 7 C px
Vector 198 Occ=0.000000D+00 E= 9.810996D-01
MO Center= -6.1D-01, 7.7D-02, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.462219 7 C s 282 -7.793777 9 C s
40 6.600760 2 C px 14 6.117868 1 O s
157 5.863972 6 C py 210 -5.495453 8 Br s
371 -5.141789 12 C py 185 -4.948740 7 C px
340 -4.944664 11 C s 44 4.721548 2 C px
Vector 199 Occ=0.000000D+00 E= 9.847229D-01
MO Center= 2.0D+00, -8.4D-01, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.846950 8 Br pz 272 -5.470106 8 Br fzzz
216 5.196515 8 Br pz 270 -5.170001 8 Br fyyz
225 5.101880 8 Br pz 265 -4.396079 8 Br fxxz
255 -2.858633 8 Br fxxz 191 -2.833913 7 C pz
260 -2.844429 8 Br fyyz 262 -2.836216 8 Br fzzz
Vector 200 Occ=0.000000D+00 E= 9.872477D-01
MO Center= -4.0D-01, 1.7D-01, -2.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.492669 11 C s 370 1.434898 12 C px
187 -1.355302 7 C pz 372 1.273421 12 C pz
371 1.265931 12 C py 162 -1.204604 6 C pz
68 1.197446 3 C s 156 1.198042 6 C px
40 -1.094308 2 C px 186 -1.044159 7 C py
Vector 201 Occ=0.000000D+00 E= 1.004344D+00
MO Center= -9.6D-01, 2.2D-01, -2.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.743019 11 C s 371 11.040603 12 C py
369 -8.753146 12 C s 315 -8.622362 10 C s
68 8.527143 3 C s 370 7.792087 12 C px
342 7.519779 11 C py 186 -7.197409 7 C py
39 -6.668623 2 C s 40 -6.082816 2 C px
Vector 202 Occ=0.000000D+00 E= 1.010993D+00
MO Center= -2.7D-01, -3.6D-01, -2.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.250392 6 C s 97 -10.581187 4 C s
184 -9.236902 7 C s 39 -7.882945 2 C s
189 7.255581 7 C px 186 -7.035135 7 C py
283 -6.759225 9 C px 156 5.953140 6 C px
128 5.539812 5 C py 68 4.950918 3 C s
Vector 203 Occ=0.000000D+00 E= 1.027027D+00
MO Center= -7.8D-01, 3.2D-02, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.761793 2 C s 68 -14.659882 3 C s
311 14.220287 10 C s 282 -13.003291 9 C s
97 12.727842 4 C s 369 -11.452643 12 C s
184 11.265153 7 C s 126 -10.535768 5 C s
340 -10.439986 11 C s 185 -8.212736 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032991D+00
MO Center= -9.7D-01, -4.5D-01, -5.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.652589 10 C pz 162 1.613812 6 C pz
343 1.583449 11 C pz 155 1.526571 6 C s
184 -1.382139 7 C s 376 -1.229337 12 C pz
71 -1.026196 3 C pz 329 -0.949538 10 C dyz
42 0.943494 2 C pz 267 0.889764 8 Br fxyz
Vector 205 Occ=0.000000D+00 E= 1.045158D+00
MO Center= -4.0D-01, 1.8D+00, -5.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.001859 4 C pz 129 -1.628823 5 C pz
71 -1.466759 3 C pz 68 1.092660 3 C s
311 -0.932826 10 C s 97 -0.907313 4 C s
104 -0.870453 4 C pz 144 -0.872205 5 C dyz
369 -0.837228 12 C s 408 0.779983 14 H pz
Vector 206 Occ=0.000000D+00 E= 1.063263D+00
MO Center= -3.2D+00, 1.2D+00, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.790737 7 C s 282 -9.097134 9 C s
369 9.044902 12 C s 340 -8.637586 11 C s
14 -7.396396 1 O s 311 6.852925 10 C s
44 -6.635609 2 C px 155 -4.763859 6 C s
39 4.397019 2 C s 315 4.234405 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078628D+00
MO Center= -6.6D-01, -2.2D-01, 6.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 6.142472 8 Br s 189 -4.840458 7 C px
369 -4.114486 12 C s 311 -2.979835 10 C s
156 -2.952950 6 C px 158 2.658293 6 C pz
187 -2.618737 7 C pz 282 2.468108 9 C s
370 -2.453851 12 C px 372 -2.086146 12 C pz
Vector 208 Occ=0.000000D+00 E= 1.082533D+00
MO Center= 1.3D+00, -1.6D-01, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 19.424398 8 Br s 189 -14.477767 7 C px
369 -13.498305 12 C s 311 -9.139186 10 C s
156 -7.559929 6 C px 188 -6.931120 7 C s
282 6.943322 9 C s 370 -6.784480 12 C px
223 -6.564152 8 Br px 155 6.405544 6 C s
Vector 209 Occ=0.000000D+00 E= 1.088995D+00
MO Center= -6.4D-01, 5.4D-01, -3.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 3.876676 8 Br s 189 -2.410732 7 C px
223 -1.612860 8 Br px 369 -1.130552 12 C s
188 -1.112976 7 C s 370 -1.058913 12 C px
217 -1.038632 8 Br px 126 1.016490 5 C s
184 -1.021087 7 C s 387 -0.977963 12 C dyz
Vector 210 Occ=0.000000D+00 E= 1.095558D+00
MO Center= 3.7D-01, 5.4D-03, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.794056 3 C s 155 -12.541498 6 C s
210 -12.016347 8 Br s 97 -11.400654 4 C s
370 8.492380 12 C px 39 -7.721951 2 C s
126 7.388543 5 C s 223 7.425220 8 Br px
184 6.991046 7 C s 41 -6.696777 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112929D+00
MO Center= -8.1D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.667836 11 C s 311 -1.623099 10 C s
369 -1.595976 12 C s 39 1.575340 2 C s
282 1.414047 9 C s 46 1.276278 2 C pz
265 -1.170560 8 Br fxxz 267 -1.105617 8 Br fxyz
298 1.080720 9 C dxz 55 1.035396 2 C dxz
Vector 212 Occ=0.000000D+00 E= 1.122210D+00
MO Center= -5.6D-01, 6.4D-01, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.689098 12 C s 39 -9.728631 2 C s
156 8.411374 6 C px 340 -7.447494 11 C s
97 -6.593657 4 C s 184 -6.503908 7 C s
186 -5.060249 7 C py 68 4.322197 3 C s
223 -4.209269 8 Br px 128 3.967901 5 C py
Vector 213 Occ=0.000000D+00 E= 1.128841D+00
MO Center= -9.2D-01, 5.6D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.864344 2 C s 184 -10.519939 7 C s
370 9.625002 12 C px 186 -8.550701 7 C py
156 8.483798 6 C px 371 -8.518505 12 C py
369 -7.783739 12 C s 155 7.383199 6 C s
41 -7.005121 2 C py 68 -6.948916 3 C s
Vector 214 Occ=0.000000D+00 E= 1.133148D+00
MO Center= -4.8D-01, 8.8D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.546556 5 C s 68 23.290062 3 C s
97 -22.394848 4 C s 155 -20.179723 6 C s
127 -12.556792 5 C px 99 10.422157 4 C py
157 -8.432945 6 C py 39 -8.003318 2 C s
70 -7.769665 3 C py 41 -7.641873 2 C py
Vector 215 Occ=0.000000D+00 E= 1.139391D+00
MO Center= -2.3D+00, 9.5D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.773616 5 C s 155 -9.378710 6 C s
97 -8.672752 4 C s 340 7.561352 11 C s
282 7.145120 9 C s 68 6.447152 3 C s
184 -5.780915 7 C s 311 -5.696913 10 C s
370 5.443737 12 C px 127 -5.377534 5 C px
Vector 216 Occ=0.000000D+00 E= 1.143752D+00
MO Center= -9.3D-01, 2.1D-02, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 17.756415 11 C s 155 -14.185325 6 C s
282 12.271158 9 C s 370 9.340579 12 C px
311 -9.140892 10 C s 97 -9.006223 4 C s
371 7.820119 12 C py 156 6.498297 6 C px
39 -6.448546 2 C s 126 6.076588 5 C s
Vector 217 Occ=0.000000D+00 E= 1.156020D+00
MO Center= -1.0D+00, -6.2D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.174827 2 C s 282 -10.698718 9 C s
210 7.162344 8 Br s 126 -6.543502 5 C s
315 6.459994 10 C s 370 6.176734 12 C px
97 5.910507 4 C s 41 -5.823505 2 C py
371 -5.519027 12 C py 186 -5.249039 7 C py
Vector 218 Occ=0.000000D+00 E= 1.158977D+00
MO Center= -3.4D-01, -3.4D-01, -6.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 3.289396 12 C s 265 2.834816 8 Br fxxz
282 -1.714859 9 C s 97 -1.610079 4 C s
219 -1.595862 8 Br pz 155 -1.554917 6 C s
184 1.551273 7 C s 39 -1.410540 2 C s
187 -1.415475 7 C pz 311 1.281434 10 C s
Vector 219 Occ=0.000000D+00 E= 1.165857D+00
MO Center= -5.2D-01, 6.7D-01, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.357054 4 C s 39 10.600208 2 C s
370 7.551388 12 C px 184 -7.201739 7 C s
156 6.020211 6 C px 282 5.612274 9 C s
369 -5.459942 12 C s 315 -5.281461 10 C s
371 -5.102750 12 C py 41 -4.746065 2 C py
Vector 220 Occ=0.000000D+00 E= 1.171955D+00
MO Center= -7.7D-01, -6.8D-04, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.836632 12 C s 126 14.559705 5 C s
340 -12.410063 11 C s 155 -12.119083 6 C s
184 11.133943 7 C s 282 -7.482691 9 C s
39 -5.414276 2 C s 342 -5.157853 11 C py
127 -4.867017 5 C px 97 -4.758841 4 C s
Vector 221 Occ=0.000000D+00 E= 1.177421D+00
MO Center= -7.3D-01, -5.1D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.640065 10 C s 340 -19.646362 11 C s
282 -17.174792 9 C s 126 16.241477 5 C s
369 14.678574 12 C s 97 -12.302212 4 C s
313 11.405757 10 C py 155 -10.797402 6 C s
39 -10.608058 2 C s 184 10.640794 7 C s
Vector 222 Occ=0.000000D+00 E= 1.203603D+00
MO Center= -5.0D-01, -3.6D-02, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.882879 9 C s 311 -17.544912 10 C s
340 14.455847 11 C s 369 -11.882049 12 C s
39 10.369158 2 C s 184 -9.533495 7 C s
186 8.376112 7 C py 155 8.132343 6 C s
189 -7.028491 7 C px 284 6.812414 9 C py
Vector 223 Occ=0.000000D+00 E= 1.210290D+00
MO Center= -4.3D-01, 6.6D-01, -3.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.024705 12 C s 155 16.552958 6 C s
126 12.918592 5 C s 156 -12.494071 6 C px
370 -10.696858 12 C px 39 -10.591091 2 C s
340 10.542931 11 C s 282 9.587807 9 C s
311 -9.186957 10 C s 371 9.219497 12 C py
Vector 224 Occ=0.000000D+00 E= 1.217881D+00
MO Center= -9.1D-01, 4.9D-01, 4.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 -6.220388 12 C px 155 6.024592 6 C s
39 -5.046875 2 C s 189 4.516709 7 C px
41 4.311511 2 C py 156 -4.269593 6 C px
68 -3.929703 3 C s 282 3.073093 9 C s
340 -2.930042 11 C s 210 -2.897315 8 Br s
Vector 225 Occ=0.000000D+00 E= 1.220669D+00
MO Center= -1.3D+00, 1.1D+00, -1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -14.873239 6 C s 39 14.354424 2 C s
370 12.645725 12 C px 41 -11.771478 2 C py
68 11.616560 3 C s 340 7.625524 11 C s
369 -6.512994 12 C s 14 -5.637502 1 O s
44 -4.719549 2 C px 69 -4.435055 3 C px
Vector 226 Occ=0.000000D+00 E= 1.229329D+00
MO Center= 1.4D-02, 2.3D-01, -6.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.612654 9 C s 369 -18.527097 12 C s
186 15.514120 7 C py 184 14.360520 7 C s
156 -12.828374 6 C px 189 10.864908 7 C px
157 10.709340 6 C py 39 9.399785 2 C s
97 -8.217520 4 C s 160 -6.888788 6 C px
Vector 227 Occ=0.000000D+00 E= 1.244748D+00
MO Center= -5.0D-01, -1.2D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.803077 5 C s 97 -11.424850 4 C s
156 -9.273035 6 C px 370 -9.087836 12 C px
155 8.242851 6 C s 369 -8.190849 12 C s
68 7.754488 3 C s 184 5.412177 7 C s
40 -5.274587 2 C px 185 4.745151 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249923D+00
MO Center= -6.7D-01, 4.5D-01, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.033108 4 C s 369 -25.672109 12 C s
68 -23.034597 3 C s 39 20.915008 2 C s
157 20.276560 6 C py 371 -19.652584 12 C py
184 18.831727 7 C s 126 -16.140496 5 C s
186 14.875556 7 C py 40 13.781829 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266297D+00
MO Center= -9.9D-01, 1.1D+00, -6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.170356 12 C s 155 -5.909389 6 C s
311 5.021180 10 C s 97 -4.682792 4 C s
282 -4.344351 9 C s 156 4.020068 6 C px
370 3.564217 12 C px 126 3.248914 5 C s
185 -2.873559 7 C px 40 -2.845841 2 C px
Vector 230 Occ=0.000000D+00 E= 1.268945D+00
MO Center= -7.3D-01, 2.7D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 29.702374 9 C s 311 -25.347533 10 C s
369 -25.148701 12 C s 155 20.048720 6 C s
185 18.034263 7 C px 184 -17.487850 7 C s
340 17.493253 11 C s 157 -16.585837 6 C py
156 -15.798473 6 C px 370 -14.637260 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275810D+00
MO Center= -1.0D+00, 4.6D-01, -3.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 25.958907 6 C s 68 -19.877063 3 C s
126 -19.052943 5 C s 369 -18.437926 12 C s
39 15.813858 2 C s 40 14.299004 2 C px
97 14.175649 4 C s 371 -11.689532 12 C py
370 -10.884244 12 C px 70 9.515175 3 C py
Vector 232 Occ=0.000000D+00 E= 1.288514D+00
MO Center= -1.0D+00, -2.5D-01, 8.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 37.514171 7 C s 340 -36.400053 11 C s
157 24.761575 6 C py 371 -20.764686 12 C py
311 19.475474 10 C s 126 -18.904389 5 C s
282 -16.955305 9 C s 185 -16.064552 7 C px
39 14.216476 2 C s 155 -14.017122 6 C s
Vector 233 Occ=0.000000D+00 E= 1.302311D+00
MO Center= -8.5D-01, 8.7D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.931217 11 C s 39 -5.168370 2 C s
184 -5.145077 7 C s 311 -4.772130 10 C s
371 4.665408 12 C py 157 -4.265561 6 C py
282 4.100401 9 C s 126 3.883066 5 C s
185 3.000463 7 C px 341 2.622379 11 C px
Vector 234 Occ=0.000000D+00 E= 1.308580D+00
MO Center= -6.7D-01, 6.4D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.540676 7 C s 155 -14.563732 6 C s
157 12.313579 6 C py 39 -12.171532 2 C s
97 11.097484 4 C s 185 -10.944490 7 C px
315 7.152150 10 C s 98 -7.016131 4 C px
369 6.898600 12 C s 282 -6.590312 9 C s
Vector 235 Occ=0.000000D+00 E= 1.311610D+00
MO Center= -2.4D-01, -3.5D-01, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.351666 12 C s 126 7.751959 5 C s
311 -7.262688 10 C s 342 -7.011417 11 C py
312 5.043023 10 C px 97 -4.563965 4 C s
68 -4.444646 3 C s 315 4.097849 10 C s
39 -4.077078 2 C s 130 -3.973875 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321451D+00
MO Center= -6.2D-01, 3.0D-01, -6.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -1.744643 12 C s 86 1.672571 3 C dyz
329 -1.597426 10 C dyz 376 -1.445655 12 C pz
265 1.436033 8 Br fxxz 171 1.262100 6 C dxz
162 1.112358 6 C pz 115 -1.089040 4 C dyz
327 1.077940 10 C dxz 358 -0.989324 11 C dyz
Vector 237 Occ=0.000000D+00 E= 1.325637D+00
MO Center= -9.3D-01, 8.0D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.676364 6 C s 39 9.795999 2 C s
68 -9.315087 3 C s 369 -7.433595 12 C s
315 7.156684 10 C s 101 -5.929667 4 C s
40 5.769128 2 C px 344 5.042899 11 C s
97 4.991006 4 C s 126 4.731817 5 C s
Vector 238 Occ=0.000000D+00 E= 1.342208D+00
MO Center= -6.9D-01, -2.0D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.024068 7 C s 311 12.395963 10 C s
126 -11.543089 5 C s 282 -10.574883 9 C s
157 9.993329 6 C py 315 -9.375660 10 C s
156 -8.677063 6 C px 283 8.134254 9 C px
130 7.801319 5 C s 41 7.564633 2 C py
Vector 239 Occ=0.000000D+00 E= 1.354140D+00
MO Center= -1.8D-01, 3.3D-01, -2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.019203 5 C py 156 9.694335 6 C px
126 -7.479708 5 C s 185 -6.194513 7 C px
184 6.148561 7 C s 39 -5.866798 2 C s
98 -5.493540 4 C px 97 -4.791773 4 C s
282 -4.532982 9 C s 68 4.449941 3 C s
Vector 240 Occ=0.000000D+00 E= 1.360702D+00
MO Center= -7.2D-01, 1.7D-01, -7.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.915220 6 C s 68 3.861113 3 C s
126 3.241002 5 C s 39 -2.928516 2 C s
40 -2.230317 2 C px 97 -2.237198 4 C s
371 1.984747 12 C py 156 -1.914091 6 C px
98 1.854980 4 C px 202 -1.749975 7 C dyz
Vector 241 Occ=0.000000D+00 E= 1.372340D+00
MO Center= -4.8D-01, 2.7D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.904182 6 C s 97 15.388483 4 C s
369 -14.341697 12 C s 311 -13.424736 10 C s
126 -13.223183 5 C s 186 -11.520991 7 C py
283 -8.172259 9 C px 68 -7.453428 3 C s
315 7.118629 10 C s 185 6.070844 7 C px
Vector 242 Occ=0.000000D+00 E= 1.377752D+00
MO Center= -5.7D-01, 4.9D-01, -2.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.691392 3 C s 126 -19.981219 5 C s
39 19.499956 2 C s 155 18.379371 6 C s
340 -12.131042 11 C s 371 -11.860683 12 C py
156 11.670193 6 C px 97 11.305110 4 C s
40 11.177866 2 C px 98 -8.081289 4 C px
Vector 243 Occ=0.000000D+00 E= 1.390887D+00
MO Center= -4.5D-01, 9.8D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.237549 10 C s 312 7.488108 10 C px
340 -6.886423 11 C s 342 -6.745053 11 C py
128 6.575113 5 C py 283 6.599032 9 C px
184 -6.288444 7 C s 69 -5.968759 3 C px
155 5.927488 6 C s 98 -5.843790 4 C px
Vector 244 Occ=0.000000D+00 E= 1.396771D+00
MO Center= -8.8D-01, -2.8D-01, -7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.424014 4 C s 68 -13.849195 3 C s
126 -8.635664 5 C s 282 6.741687 9 C s
40 5.431357 2 C px 39 5.358532 2 C s
99 -5.259492 4 C py 371 -4.679662 12 C py
70 4.049362 3 C py 127 3.975640 5 C px
Vector 245 Occ=0.000000D+00 E= 1.405077D+00
MO Center= -1.1D-01, -5.9D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.431090 12 C px 342 14.782477 11 C py
312 -12.868258 10 C px 283 -11.488103 9 C px
126 10.264625 5 C s 186 -8.666526 7 C py
155 -8.507974 6 C s 156 8.515861 6 C px
189 -7.301952 7 C px 157 -7.143751 6 C py
Vector 246 Occ=0.000000D+00 E= 1.426252D+00
MO Center= -9.6D-01, 5.1D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.936174 6 C s 184 -16.720731 7 C s
369 -11.063242 12 C s 126 8.867449 5 C s
39 -8.251223 2 C s 185 7.750686 7 C px
157 -7.507774 6 C py 340 -7.043919 11 C s
311 6.409875 10 C s 70 -5.933071 3 C py
Vector 247 Occ=0.000000D+00 E= 1.437829D+00
MO Center= -7.8D-01, -2.5D-03, -6.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.124858 6 C s 184 -2.448864 7 C s
265 2.329018 8 Br fxxz 200 -2.242367 7 C dxz
356 1.835825 11 C dxz 387 1.660421 12 C dyz
39 -1.526530 2 C s 86 -1.258976 3 C dyz
369 -1.147657 12 C s 300 -1.063086 9 C dyz
Vector 248 Occ=0.000000D+00 E= 1.450655D+00
MO Center= -1.1D+00, 8.3D-01, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.787786 4 C s 282 -8.322468 9 C s
40 -6.535937 2 C px 10 -5.643665 1 O s
369 5.407242 12 C s 370 5.363860 12 C px
340 4.586168 11 C s 185 3.991687 7 C px
14 -3.952275 1 O s 312 3.870531 10 C px
Vector 249 Occ=0.000000D+00 E= 1.456340D+00
MO Center= -1.7D+00, 6.1D-01, -8.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.741415 3 C s 340 -9.822030 11 C s
39 -8.710258 2 C s 155 6.873340 6 C s
184 -5.003558 7 C s 14 3.884576 1 O s
189 3.502234 7 C px 313 3.451346 10 C py
10 3.240642 1 O s 287 -3.255329 9 C px
Vector 250 Occ=0.000000D+00 E= 1.469478D+00
MO Center= -2.0D+00, 2.8D-01, -8.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.994633 12 C s 39 -16.766370 2 C s
371 12.847282 12 C py 184 -9.788598 7 C s
41 8.565880 2 C py 157 -7.472183 6 C py
40 -7.140488 2 C px 68 5.958392 3 C s
69 4.576094 3 C px 155 -4.229333 6 C s
Vector 251 Occ=0.000000D+00 E= 1.480084D+00
MO Center= -9.4D-01, 3.1D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.701350 5 C py 41 -10.243723 2 C py
157 10.208625 6 C py 282 -10.075900 9 C s
156 9.773274 6 C px 371 -9.550283 12 C py
370 8.757173 12 C px 184 8.597534 7 C s
340 8.569435 11 C s 99 6.914275 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482965D+00
MO Center= -1.0D+00, 1.2D+00, -5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.559833 3 C s 39 -23.056143 2 C s
184 -12.966712 7 C s 97 -11.312955 4 C s
40 -10.770642 2 C px 282 9.080171 9 C s
10 -8.311973 1 O s 371 7.235418 12 C py
369 6.912176 12 C s 157 -6.534377 6 C py
Vector 253 Occ=0.000000D+00 E= 1.492538D+00
MO Center= -7.9D-01, 5.9D-01, -6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.601288 3 C s 115 2.314432 4 C dyz
39 -2.083897 2 C s 97 -2.082201 4 C s
86 -1.941994 3 C dyz 300 1.918294 9 C dyz
157 -1.724048 6 C py 40 -1.683745 2 C px
371 1.690686 12 C py 329 -1.572393 10 C dyz
Vector 254 Occ=0.000000D+00 E= 1.496388D+00
MO Center= -8.2D-01, -2.0D-02, -4.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.987567 10 C dyz 356 -1.939689 11 C dxz
113 1.751114 4 C dxz 142 -1.738098 5 C dxz
162 1.713387 6 C pz 376 -1.682380 12 C pz
300 -1.487391 9 C dyz 84 1.467953 3 C dxz
327 1.406939 10 C dxz 298 1.214851 9 C dxz
Vector 255 Occ=0.000000D+00 E= 1.500973D+00
MO Center= -6.2D-01, -6.7D-02, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.467023 7 C s 282 -14.126868 9 C s
157 -9.661872 6 C py 369 -9.518799 12 C s
39 7.291584 2 C s 186 -6.951694 7 C py
371 6.250980 12 C py 128 -5.814178 5 C py
284 -5.816336 9 C py 340 5.628099 11 C s
Vector 256 Occ=0.000000D+00 E= 1.507927D+00
MO Center= -8.4D-01, 1.7D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.129034 6 C s 370 -8.936792 12 C px
282 7.137061 9 C s 340 -6.048062 11 C s
371 -5.872812 12 C py 156 -5.106924 6 C px
342 -4.265508 11 C py 68 4.087212 3 C s
41 3.693110 2 C py 157 3.615055 6 C py
Vector 257 Occ=0.000000D+00 E= 1.535533D+00
MO Center= -4.7D-01, 1.7D+00, -3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.000979 12 C px 156 18.023365 6 C px
184 -14.418000 7 C s 128 12.275744 5 C py
41 -11.643950 2 C py 97 -11.623666 4 C s
340 10.811618 11 C s 369 -9.996594 12 C s
68 9.143095 3 C s 315 -8.567556 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549375D+00
MO Center= -1.2D+00, -9.2D-01, -8.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 37.569436 6 C s 369 -29.632808 12 C s
39 17.046921 2 C s 370 -15.800044 12 C px
126 -12.752371 5 C s 156 -12.563703 6 C px
101 12.476113 4 C s 68 -11.768645 3 C s
315 -11.523261 10 C s 97 11.374296 4 C s
Vector 259 Occ=0.000000D+00 E= 1.558195D+00
MO Center= -4.1D-01, 1.7D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 23.330529 6 C px 370 21.862337 12 C px
369 14.689651 12 C s 186 -13.270262 7 C py
342 12.112934 11 C py 126 -11.467468 5 C s
311 8.702739 10 C s 97 7.949664 4 C s
371 7.976663 12 C py 155 -7.869692 6 C s
Vector 260 Occ=0.000000D+00 E= 1.567753D+00
MO Center= -9.1D-01, 1.2D-02, -6.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.348152 6 C s 369 -39.740997 12 C s
184 -31.589402 7 C s 282 25.327180 9 C s
39 24.542285 2 C s 311 -24.252506 10 C s
340 24.001699 11 C s 126 -22.210259 5 C s
68 -21.646958 3 C s 97 19.209312 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653362D+00
MO Center= -9.7D-01, 7.6D-01, -8.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.930884 10 C s 282 -7.067206 9 C s
369 6.528459 12 C s 340 -5.628432 11 C s
131 4.457582 5 C px 186 -4.400887 7 C py
74 -4.201125 3 C py 341 -3.937948 11 C px
156 3.635547 6 C px 375 -3.356725 12 C py
Vector 262 Occ=0.000000D+00 E= 1.657274D+00
MO Center= -5.5D-01, 3.0D-01, -1.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.081939 6 C dyz 311 2.846198 10 C s
282 -2.604518 9 C s 369 2.329563 12 C s
200 -2.210687 7 C dxz 340 -2.090801 11 C s
387 -2.041478 12 C dyz 155 -2.006850 6 C s
265 1.845946 8 Br fxxz 142 1.664280 5 C dxz
Vector 263 Occ=0.000000D+00 E= 1.672602D+00
MO Center= -7.3D-01, 7.2D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.582830 11 C s 369 -6.838696 12 C s
126 -6.018327 5 C s 97 5.876146 4 C s
311 -5.334694 10 C s 155 4.843255 6 C s
161 4.466314 6 C py 103 4.130405 4 C py
342 3.891252 11 C py 371 3.832813 12 C py
Vector 264 Occ=0.000000D+00 E= 1.681264D+00
MO Center= -1.2D+00, 3.3D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.552636 4 C s 340 6.781050 11 C s
39 5.842389 2 C s 155 -5.601434 6 C s
370 5.459017 12 C px 185 -5.168787 7 C px
126 -4.914603 5 C s 157 4.381261 6 C py
156 4.127938 6 C px 68 -3.909133 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712952D+00
MO Center= -5.5D-01, -1.9D-01, -2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.615288 12 C s 39 -6.172837 2 C s
126 -5.219461 5 C s 315 -3.648216 10 C s
157 3.496544 6 C py 287 -3.461088 9 C px
185 -3.443029 7 C px 41 3.299524 2 C py
340 -3.185352 11 C s 430 3.193061 17 H s
Vector 266 Occ=0.000000D+00 E= 1.718191D+00
MO Center= -1.1D+00, 1.4D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.204601 6 C dxz 385 2.798765 12 C dxz
202 -2.666501 7 C dyz 358 2.072359 11 C dyz
298 -1.603257 9 C dxz 327 -1.548409 10 C dxz
144 1.410608 5 C dyz 300 -1.301105 9 C dyz
329 1.157609 10 C dyz 267 -1.135703 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740319D+00
MO Center= -1.2D+00, 6.9D-01, -6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.518921 6 C s 184 -7.969732 7 C s
311 -7.685186 10 C s 126 -6.801986 5 C s
340 6.557334 11 C s 369 -5.872626 12 C s
97 5.746019 4 C s 209 5.757979 8 Br s
282 4.641154 9 C s 68 -4.549552 3 C s
Vector 268 Occ=0.000000D+00 E= 1.759189D+00
MO Center= 1.6D-01, -1.4D-01, -1.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.590490 5 C s 157 -9.396497 6 C py
186 -8.285911 7 C py 189 7.326799 7 C px
97 -7.098044 4 C s 39 -6.823363 2 C s
369 6.815961 12 C s 210 -6.039740 8 Br s
371 6.018313 12 C py 209 -5.730745 8 Br s
Vector 269 Occ=0.000000D+00 E= 1.864925D+00
MO Center= -1.7D+00, 6.1D-01, -6.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.604071 12 C py 68 6.023312 3 C s
156 5.921837 6 C px 186 -5.824133 7 C py
40 -5.662577 2 C px 340 5.671525 11 C s
39 -4.679340 2 C s 370 4.655075 12 C px
369 4.360759 12 C s 157 -4.168967 6 C py
Vector 270 Occ=0.000000D+00 E= 1.905297D+00
MO Center= -2.5D+00, 1.3D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.483176 2 C dyz 385 -1.956685 12 C dxz
209 1.724885 8 Br s 28 -1.702233 1 O dyz
84 1.632251 3 C dxz 171 -1.607956 6 C dxz
144 -1.496795 5 C dyz 113 1.325015 4 C dxz
387 1.170607 12 C dyz 86 1.089626 3 C dyz
Vector 271 Occ=0.000000D+00 E= 1.917119D+00
MO Center= 1.7D-01, 1.3D+00, -6.1D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 21.164023 8 Br s 241 -8.417101 8 Br dxx
210 7.288354 8 Br s 208 -7.131581 8 Br s
246 -6.423824 8 Br dzz 244 -6.095511 8 Br dyy
126 5.394845 5 C s 68 -4.300032 3 C s
247 -3.974396 8 Br dxx 250 -3.721529 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930841D+00
MO Center= 4.1D-01, -5.6D-01, 5.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.521841 8 Br s 126 -11.299519 5 C s
282 -9.839616 9 C s 68 -9.245919 3 C s
155 9.217667 6 C s 97 8.799670 4 C s
157 8.474866 6 C py 371 -8.439487 12 C py
340 -8.174891 11 C s 39 7.715625 2 C s
Vector 273 Occ=0.000000D+00 E= 1.944193D+00
MO Center= -3.2D-01, -1.7D+00, -3.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 28.088378 8 Br s 210 11.691330 8 Br s
241 -10.090269 8 Br dxx 208 -9.301856 8 Br s
282 8.636139 9 C s 244 -8.464719 8 Br dyy
246 -8.465240 8 Br dzz 189 -5.422472 7 C px
247 -5.087604 8 Br dxx 312 -5.047764 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970708D+00
MO Center= 7.5D-01, -7.8D-02, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.572012 8 Br s 210 15.711372 8 Br s
208 -14.086610 8 Br s 241 -14.039802 8 Br dxx
244 -13.067764 8 Br dyy 246 -12.553185 8 Br dzz
156 -9.740120 6 C px 282 8.608788 9 C s
126 8.034828 5 C s 252 -7.593264 8 Br dzz
Vector 275 Occ=0.000000D+00 E= 1.989698D+00
MO Center= 1.3D+00, 1.7D-01, 1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.041077 4 C s 126 -6.103700 5 C s
68 -5.901401 3 C s 157 4.579188 6 C py
39 3.727464 2 C s 69 -3.610857 3 C px
112 -3.397510 4 C dxy 371 -3.293912 12 C py
127 3.149362 5 C px 83 -3.009981 3 C dxy
Vector 276 Occ=0.000000D+00 E= 1.991466D+00
MO Center= 7.3D-01, 6.8D-01, -2.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.215354 4 C s 126 -7.108322 5 C s
68 -6.813378 3 C s 157 5.045614 6 C py
69 -4.357154 3 C px 39 4.162005 2 C s
112 -4.140150 4 C dxy 83 -3.685922 3 C dxy
127 3.601650 5 C px 371 -3.512853 12 C py
Vector 277 Occ=0.000000D+00 E= 2.015035D+00
MO Center= -1.8D+00, 8.5D-01, -4.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.984429 8 Br s 340 -2.691917 11 C s
311 2.677311 10 C s 55 -2.481708 2 C dxz
282 -2.015077 9 C s 184 1.883707 7 C s
157 1.862739 6 C py 371 -1.855864 12 C py
68 -1.834544 3 C s 26 -1.780572 1 O dxz
Vector 278 Occ=0.000000D+00 E= 2.017918D+00
MO Center= -9.7D-01, -1.4D+00, -8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.997084 10 C s 340 -11.188828 11 C s
209 10.266664 8 Br s 282 -9.135910 9 C s
369 6.499815 12 C s 184 6.388656 7 C s
157 5.481796 6 C py 371 -5.388278 12 C py
185 -5.353863 7 C px 341 -5.203200 11 C px
Vector 279 Occ=0.000000D+00 E= 2.038221D+00
MO Center= 2.4D+00, -8.9D-01, 1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.229353 8 Br fyyz 270 -2.145126 8 Br fyyz
209 1.482198 8 Br s 262 -1.185287 8 Br fzzz
257 0.935488 8 Br fxyz 272 0.888119 8 Br fzzz
340 -0.605780 11 C s 267 -0.587882 8 Br fxyz
311 0.487582 10 C s 255 0.483461 8 Br fxxz
Vector 280 Occ=0.000000D+00 E= 2.062843D+00
MO Center= 2.2D-01, 1.1D-01, -9.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.857693 8 Br s 210 4.244248 8 Br s
241 -3.621515 8 Br dxx 246 -3.497553 8 Br dzz
370 -3.505070 12 C px 340 -3.381640 11 C s
208 -3.334782 8 Br s 315 3.237143 10 C s
188 -2.964608 7 C s 56 -2.486966 2 C dyy
Vector 281 Occ=0.000000D+00 E= 2.068818D+00
MO Center= 1.9D+00, -6.0D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 3.995569 8 Br fxyz 267 -2.811949 8 Br fxyz
209 -2.191965 8 Br s 243 -1.716388 8 Br dxz
219 1.535156 8 Br pz 255 -1.462799 8 Br fxxz
237 1.398108 8 Br dxz 162 -1.064937 6 C pz
191 0.939715 7 C pz 265 0.893923 8 Br fxxz
Vector 282 Occ=0.000000D+00 E= 2.074938D+00
MO Center= 2.0D+00, -9.3D-01, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.600094 8 Br pz 243 -2.530655 8 Br dxz
257 -2.341385 8 Br fxyz 255 -2.177013 8 Br fxxz
237 2.072280 8 Br dxz 209 -1.997563 8 Br s
267 1.541925 8 Br fxyz 216 1.490918 8 Br pz
270 -1.469720 8 Br fyyz 265 1.090373 8 Br fxxz
Vector 283 Occ=0.000000D+00 E= 2.084357D+00
MO Center= 1.5D+00, -9.4D-01, 5.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.645510 8 Br s 210 6.379647 8 Br s
244 -5.951909 8 Br dyy 282 5.882377 9 C s
208 -5.599655 8 Br s 184 -5.277375 7 C s
311 -4.901784 10 C s 241 -4.653137 8 Br dxx
246 -4.534918 8 Br dzz 340 4.490670 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107348D+00
MO Center= 9.8D-01, -3.7D-01, 2.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.652071 8 Br s 210 12.356432 8 Br s
369 -10.166659 12 C s 246 -9.708905 8 Br dzz
208 -9.439577 8 Br s 244 -8.354399 8 Br dyy
156 -8.015509 6 C px 241 -7.064799 8 Br dxx
370 -6.134088 12 C px 189 -5.652244 7 C px
Vector 285 Occ=0.000000D+00 E= 2.117074D+00
MO Center= 2.3D+00, -8.5D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.591524 8 Br s 255 -2.829149 8 Br fxxz
265 2.326902 8 Br fxxz 243 1.683513 8 Br dxz
210 1.661383 8 Br s 260 1.387798 8 Br fyyz
208 -1.361824 8 Br s 246 -1.323582 8 Br dzz
249 -1.307459 8 Br dxz 237 -1.200132 8 Br dxz
Vector 286 Occ=0.000000D+00 E= 2.124108D+00
MO Center= 1.3D+00, -7.1D-02, 5.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.298017 7 C px 155 4.259057 6 C s
209 4.109672 8 Br s 169 3.282611 6 C dxx
383 -3.052040 12 C dxx 141 2.763487 5 C dxy
218 -2.609734 8 Br py 157 -2.480009 6 C py
365 -2.453865 12 C s 93 2.344097 4 C s
Vector 287 Occ=0.000000D+00 E= 2.146695D+00
MO Center= 9.7D-01, -4.4D-01, 3.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.558342 8 Br s 155 7.231984 6 C s
186 -6.954338 7 C py 184 -6.740702 7 C s
157 -5.336452 6 C py 218 5.153289 8 Br py
210 4.975285 8 Br s 156 3.598423 6 C px
283 -3.459454 9 C px 246 -3.384160 8 Br dzz
Vector 288 Occ=0.000000D+00 E= 2.181936D+00
MO Center= -5.6D-01, 1.6D-01, -2.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.578990 12 C dyy 97 -4.144136 4 C s
40 -3.985059 2 C px 68 3.942351 3 C s
126 3.537671 5 C s 282 -3.500100 9 C s
209 3.412229 8 Br s 430 -3.312093 17 H s
297 -3.187118 9 C dxy 315 -2.944054 10 C s
Vector 289 Occ=0.000000D+00 E= 2.218216D+00
MO Center= 1.4D+00, -1.7D-01, 5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.975950 8 Br s 155 -8.899683 6 C s
186 7.438737 7 C py 340 6.511208 11 C s
282 6.240369 9 C s 218 -5.948121 8 Br py
210 5.458595 8 Br s 189 -5.169833 7 C px
156 -4.193280 6 C px 311 -3.630237 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249573D+00
MO Center= -7.9D-01, 6.4D-01, -4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.297115 8 Br s 140 8.056699 5 C dxx
420 -7.155770 16 H s 122 6.420735 5 C s
114 -5.676537 4 C dyy 410 5.226988 15 H s
93 -4.988965 4 C s 210 4.661989 8 Br s
126 -4.445032 5 C s 172 -4.439872 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254959D+00
MO Center= 1.0D+00, -1.5D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.909908 8 Br s 210 7.564543 8 Br s
155 -6.766944 6 C s 244 -5.070442 8 Br dyy
208 -4.971352 8 Br s 400 -4.821097 14 H s
223 -4.796368 8 Br px 246 -4.715163 8 Br dzz
268 4.232951 8 Br fxzz 241 -4.099615 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.296060D+00
MO Center= -4.4D-01, -1.8D-01, -3.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.563575 10 C dyy 440 -7.579640 18 H s
209 7.335532 8 Br s 307 7.185174 10 C s
354 -6.510118 11 C dxx 410 -5.615954 15 H s
450 5.546077 19 H s 400 5.384803 14 H s
336 -5.290600 11 C s 157 5.097503 6 C py
Vector 293 Occ=0.000000D+00 E= 2.339496D+00
MO Center= 2.5D+00, -9.2D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.551675 8 Br pz 216 15.208703 8 Br pz
222 -8.914963 8 Br pz 265 -8.659782 8 Br fxxz
270 -8.648474 8 Br fyyz 272 -8.648092 8 Br fzzz
255 -7.511420 8 Br fxxz 260 -7.480431 8 Br fyyz
262 -7.478437 8 Br fzzz 225 4.699739 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.345565D+00
MO Center= -1.3D-01, -1.7D-01, -9.6D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.539013 8 Br s 210 10.592446 8 Br s
184 -9.068556 7 C s 223 -6.647899 8 Br px
39 -6.186603 2 C s 450 -6.108137 19 H s
217 -6.034738 8 Br px 354 5.798437 11 C dxx
189 -5.526307 7 C px 384 5.102718 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.366944D+00
MO Center= -1.6D+00, 6.1D-01, -5.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.202414 1 O s 390 -6.873159 13 H s
155 6.731995 6 C s 184 -6.735955 7 C s
218 5.919194 8 Br py 420 -5.165975 16 H s
140 5.122802 5 C dxx 12 4.544670 1 O py
311 -4.470204 10 C s 410 4.425406 15 H s
Vector 296 Occ=0.000000D+00 E= 2.407779D+00
MO Center= -2.0D-01, 2.1D-01, -5.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.810858 8 Br s 10 -7.003109 1 O s
184 -6.992635 7 C s 218 6.238371 8 Br py
210 6.071631 8 Br s 223 -4.993340 8 Br px
217 -4.093968 8 Br px 390 3.757231 13 H s
254 -3.685014 8 Br fxxy 384 3.660285 12 C dxy
Vector 297 Occ=0.000000D+00 E= 2.438410D+00
MO Center= -2.2D+00, 7.7D-01, -7.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.548400 8 Br s 10 -10.465502 1 O s
39 -8.114539 2 C s 53 7.725406 2 C dxx
354 7.709072 11 C dxx 369 7.161470 12 C s
450 -6.995502 19 H s 440 6.900799 18 H s
68 6.855240 3 C s 311 6.279713 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484923D+00
MO Center= 1.2D-01, 4.0D-01, 9.0D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.724225 5 C s 209 9.107662 8 Br s
97 -8.712901 4 C s 282 -8.265039 9 C s
140 -7.552837 5 C dxx 410 -7.112528 15 H s
420 7.023038 16 H s 112 6.263546 4 C dxy
198 -5.999996 7 C dxx 114 5.864798 4 C dyy
Vector 299 Occ=0.000000D+00 E= 2.495594D+00
MO Center= 4.5D-01, -8.3D-02, 9.1D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 21.808811 8 Br s 210 9.155153 8 Br s
185 -7.642350 7 C px 217 -6.012343 8 Br px
184 -5.770583 7 C s 246 -5.594386 8 Br dzz
244 -5.468182 8 Br dyy 170 5.291136 6 C dxy
189 -5.173405 7 C px 208 -5.184977 8 Br s
Vector 300 Occ=0.000000D+00 E= 2.542458D+00
MO Center= 1.0D+00, -4.6D-01, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.712213 8 Br py 215 11.860815 8 Br py
264 -7.819450 8 Br fxxy 184 7.092863 7 C s
221 -7.035206 8 Br py 269 -7.006651 8 Br fyyy
311 7.032934 10 C s 271 -6.921076 8 Br fyzz
210 -6.401914 8 Br s 340 -6.405767 11 C s
Vector 301 Occ=0.000000D+00 E= 2.562229D+00
MO Center= -1.5D+00, 9.9D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.781544 8 Br py 68 8.640276 3 C s
97 -8.427937 4 C s 215 7.313889 8 Br py
189 6.623663 7 C px 83 6.090104 3 C dxy
209 -5.946779 8 Br s 112 5.728235 4 C dxy
54 5.625992 2 C dxy 160 -5.592564 6 C px
Vector 302 Occ=0.000000D+00 E= 2.612612D+00
MO Center= -3.2D-01, 9.6D-02, -2.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.491102 8 Br s 209 -9.226556 8 Br s
184 9.018874 7 C s 217 8.937375 8 Br px
170 8.636784 6 C dxy 384 8.422034 12 C dxy
189 6.980642 7 C px 223 6.038063 8 Br px
214 5.168173 8 Br px 155 -5.109598 6 C s
Vector 303 Occ=0.000000D+00 E= 2.635387D+00
MO Center= -7.7D-01, 6.7D-01, -4.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.092610 8 Br px 170 3.057475 6 C dxy
384 2.985413 12 C dxy 210 -2.605131 8 Br s
184 2.528307 7 C s 189 2.086446 7 C px
219 -2.035254 8 Br pz 223 1.873428 8 Br px
214 1.790765 8 Br px 155 -1.542092 6 C s
Vector 304 Occ=0.000000D+00 E= 2.649898D+00
MO Center= -8.2D-01, -8.3D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.618666 8 Br pz 183 0.607937 7 C pz
209 -0.608553 8 Br s 310 0.600039 10 C pz
281 0.563720 9 C pz 155 -0.557153 6 C s
38 -0.531231 2 C pz 306 -0.529071 10 C pz
179 -0.511432 7 C pz 339 0.511822 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778374D+00
MO Center= -1.9D+00, 9.4D-01, -6.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.130464 8 Br px 209 10.088778 8 Br s
214 6.382554 8 Br px 189 5.012295 7 C px
39 4.080432 2 C s 210 -3.953869 8 Br s
263 -3.962339 8 Br fxxx 266 -3.869675 8 Br fxyy
268 -3.875926 8 Br fxzz 220 -3.755563 8 Br px
Vector 306 Occ=0.000000D+00 E= 2.792580D+00
MO Center= -1.6D+00, 4.0D-01, -8.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.128052 8 Br px 376 -1.010718 12 C pz
209 0.981080 8 Br s 67 0.922356 3 C pz
339 -0.864799 11 C pz 162 0.778819 6 C pz
63 -0.683218 3 C pz 39 0.663596 2 C s
214 0.648061 8 Br px 335 0.646255 11 C pz
Vector 307 Occ=0.000000D+00 E= 2.806770D+00
MO Center= -5.2D-01, -4.9D-01, -3.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.258582 8 Br s 217 7.693325 8 Br px
214 4.407875 8 Br px 208 -3.008138 8 Br s
263 -2.932312 8 Br fxxx 268 -2.814326 8 Br fxzz
241 -2.728248 8 Br dxx 246 -2.740281 8 Br dzz
244 -2.661055 8 Br dyy 220 -2.605335 8 Br px
Vector 308 Occ=0.000000D+00 E= 2.813850D+00
MO Center= -8.1D-02, 8.4D-01, 1.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.547688 8 Br s 217 12.576284 8 Br px
214 7.203784 8 Br px 208 -4.806084 8 Br s
263 -4.622104 8 Br fxxx 241 -4.570224 8 Br dxx
282 4.517005 9 C s 268 -4.370799 8 Br fxzz
246 -4.315053 8 Br dzz 220 -4.208837 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.823096D+00
MO Center= -7.0D-02, 6.6D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.753425 8 Br s 217 10.471016 8 Br px
214 5.996874 8 Br px 282 4.062310 9 C s
208 -3.906641 8 Br s 263 -3.800176 8 Br fxxx
241 -3.777434 8 Br dxx 268 -3.632555 8 Br fxzz
220 -3.494801 8 Br px 246 -3.477235 8 Br dzz
Vector 310 Occ=0.000000D+00 E= 2.838850D+00
MO Center= -8.4D-01, -5.5D-01, -5.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.090907 9 C pz 162 -0.832725 6 C pz
376 0.781952 12 C pz 277 -0.777695 9 C pz
368 0.769742 12 C pz 267 0.654180 8 Br fxyz
202 0.571913 7 C dyz 364 -0.543058 12 C pz
96 0.534433 4 C pz 154 -0.535944 6 C pz
Vector 311 Occ=0.000000D+00 E= 2.842426D+00
MO Center= -8.0D-01, 7.1D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.859383 5 C pz 67 -0.696841 3 C pz
310 0.683184 10 C pz 121 -0.610756 5 C pz
96 -0.581496 4 C pz 38 0.560260 2 C pz
339 -0.559259 11 C pz 63 0.502887 3 C pz
183 -0.486740 7 C pz 306 -0.487853 10 C pz
Vector 312 Occ=0.000000D+00 E= 2.895229D+00
MO Center= -6.7D-01, 1.8D+00, -5.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.839179 12 C s 156 6.175188 6 C px
370 5.626845 12 C px 217 -5.408716 8 Br px
40 -4.634248 2 C px 155 -4.555515 6 C s
410 4.180527 15 H s 10 -4.157182 1 O s
68 3.848610 3 C s 189 -3.285184 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917799D+00
MO Center= -9.9D-01, -1.0D+00, -6.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.070978 8 Br s 155 -8.608643 6 C s
185 -6.371359 7 C px 39 6.211748 2 C s
217 5.220475 8 Br px 440 -4.961579 18 H s
157 4.691269 6 C py 184 4.546752 7 C s
370 3.949818 12 C px 208 -3.917008 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925923D+00
MO Center= -8.9D-01, 3.0D-01, -4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.144231 8 Br s 162 1.034146 6 C pz
154 0.979009 6 C pz 38 -0.785121 2 C pz
368 0.776573 12 C pz 155 -0.750874 6 C s
150 -0.648695 6 C pz 183 -0.604481 7 C pz
202 -0.606768 7 C dyz 376 -0.589843 12 C pz
Vector 315 Occ=0.000000D+00 E= 3.026788D+00
MO Center= -6.9D-01, 2.0D-02, -4.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.350889 8 Br s 217 5.271685 8 Br px
184 4.203070 7 C s 156 -3.608803 6 C px
369 -3.341328 12 C s 370 -3.262322 12 C px
214 3.037644 8 Br px 186 2.800599 7 C py
420 -2.792821 16 H s 430 -2.764499 17 H s
Vector 316 Occ=0.000000D+00 E= 3.041400D+00
MO Center= -8.4D-01, 4.5D-01, -5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.677516 9 C s 68 4.255380 3 C s
420 -3.936046 16 H s 157 3.709482 6 C py
340 -3.627271 11 C s 341 -3.545630 11 C px
371 -3.502655 12 C py 127 3.460282 5 C px
126 -3.435058 5 C s 450 -3.418106 19 H s
Vector 317 Occ=0.000000D+00 E= 3.050222D+00
MO Center= -9.3D-01, 3.1D-01, -5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.709564 7 C pz 267 0.702700 8 Br fxyz
162 -0.644369 6 C pz 51 0.631453 2 C dyz
323 0.616806 10 C dyz 379 0.593451 12 C dxz
184 0.546815 7 C s 165 -0.521194 6 C dxz
350 0.522032 11 C dxz 155 -0.511925 6 C s
Vector 318 Occ=0.000000D+00 E= 3.067490D+00
MO Center= -1.1D+00, -9.9D-01, -6.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.170868 8 Br s 184 4.720843 7 C s
217 3.818805 8 Br px 282 -3.786969 9 C s
283 2.246169 9 C px 185 -2.222704 7 C px
214 2.159816 8 Br px 341 2.126187 11 C px
430 -2.133872 17 H s 284 -1.994598 9 C py
Vector 319 Occ=0.000000D+00 E= 3.080384D+00
MO Center= -4.5D-01, 1.4D+00, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.203932 8 Br s 39 -4.854363 2 C s
370 -4.131889 12 C px 155 3.967548 6 C s
217 3.371214 8 Br px 184 3.323392 7 C s
218 -3.321429 8 Br py 127 3.223195 5 C px
156 -2.936815 6 C px 420 -2.317215 16 H s
Vector 320 Occ=0.000000D+00 E= 3.082875D+00
MO Center= -7.7D-01, 7.6D-01, -5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.689313 8 Br s 39 -2.554415 2 C s
155 2.395105 6 C s 370 -2.258866 12 C px
217 1.912437 8 Br px 218 -1.871069 8 Br py
127 1.809504 5 C px 156 -1.614598 6 C px
184 1.477341 7 C s 126 -1.418126 5 C s
Vector 321 Occ=0.000000D+00 E= 3.135020D+00
MO Center= -7.7D-01, 9.7D-01, -4.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.127071 6 C pz 368 -0.973401 12 C pz
162 0.901710 6 C pz 158 -0.891778 6 C pz
376 -0.867416 12 C pz 372 0.802660 12 C pz
96 0.750575 4 C pz 67 -0.730224 3 C pz
150 -0.707185 6 C pz 142 0.646159 5 C dxz
Vector 322 Occ=0.000000D+00 E= 3.152516D+00
MO Center= -8.2D-01, -2.3D-01, -5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.955963 7 C pz 339 -0.895553 11 C pz
387 -0.799183 12 C dyz 310 0.782172 10 C pz
329 0.746381 10 C dyz 173 0.742049 6 C dyz
356 -0.722606 11 C dxz 38 0.686316 2 C pz
300 -0.685423 9 C dyz 281 -0.681332 9 C pz
Vector 323 Occ=0.000000D+00 E= 3.206519D+00
MO Center= -1.7D+00, 9.0D-01, -7.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.057292 1 O s 68 -3.528794 3 C s
39 3.376340 2 C s 14 -2.950775 1 O s
156 2.889467 6 C px 40 2.378648 2 C px
155 2.323528 6 C s 186 -2.242453 7 C py
27 -1.835318 1 O dyy 341 -1.823549 11 C px
Vector 324 Occ=0.000000D+00 E= 3.210484D+00
MO Center= -9.8D-01, 2.7D-01, -6.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.328319 1 O s 323 -0.793102 10 C dyz
39 0.669761 2 C s 107 0.672070 4 C dxz
14 -0.665774 1 O s 78 -0.636375 3 C dxz
138 0.616556 5 C dyz 294 -0.565306 9 C dyz
329 0.507727 10 C dyz 51 0.500485 2 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215855D+00
MO Center= -8.0D-01, 3.3D-02, -5.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.834504 10 C dxz 292 0.776708 9 C dxz
109 0.678430 4 C dyz 10 -0.660380 1 O s
68 0.659999 3 C s 352 -0.614148 11 C dyz
155 -0.582981 6 C s 327 0.527514 10 C dxz
298 -0.521086 9 C dxz 80 0.513943 3 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226831D+00
MO Center= -1.0D+00, 1.5D-01, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.564880 6 C s 184 -4.516116 7 C s
340 -4.077398 11 C s 68 -3.946084 3 C s
282 -3.905773 9 C s 186 -3.419750 7 C py
440 2.351379 18 H s 10 2.192336 1 O s
40 2.182796 2 C px 209 2.177284 8 Br s
Vector 327 Occ=0.000000D+00 E= 3.255300D+00
MO Center= -9.7D-01, -1.2D-01, -6.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.640606 6 C s 157 -4.499838 6 C py
185 3.932177 7 C px 370 -3.751505 12 C px
209 -3.555426 8 Br s 186 -3.447570 7 C py
184 -3.359063 7 C s 39 -3.182700 2 C s
371 2.588581 12 C py 41 2.419593 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297117D+00
MO Center= -8.7D-01, 1.8D+00, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.926372 5 C dxz 86 0.903154 3 C dyz
80 -0.842102 3 C dyz 49 0.803657 2 C dxz
115 -0.714894 4 C dyz 142 -0.662357 5 C dxz
51 0.648147 2 C dyz 109 0.600533 4 C dyz
57 -0.478957 2 C dyz 55 -0.454465 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307974D+00
MO Center= -1.3D+00, 7.6D-01, -6.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.116957 1 O s 369 -5.705997 12 C s
155 5.419396 6 C s 370 -5.177037 12 C px
68 -5.091743 3 C s 156 -4.816159 6 C px
40 3.646843 2 C px 217 -3.291472 8 Br px
184 3.246614 7 C s 315 2.136933 10 C s
Vector 330 Occ=0.000000D+00 E= 3.316192D+00
MO Center= -1.0D+00, -1.4D-01, -5.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.292256 7 C s 39 -5.754655 2 C s
126 5.756864 5 C s 156 -5.228909 6 C px
369 -4.397936 12 C s 370 -3.947419 12 C px
340 -3.491696 11 C s 68 2.959675 3 C s
97 -2.933473 4 C s 311 -2.876050 10 C s
Vector 331 Occ=0.000000D+00 E= 3.317812D+00
MO Center= -7.8D-01, -9.3D-01, -6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.621929 7 C s 156 -1.473851 6 C px
126 1.355003 5 C s 39 -1.226134 2 C s
370 -1.221808 12 C px 369 -1.079675 12 C s
340 -1.021301 11 C s 294 -0.899302 9 C dyz
300 0.880812 9 C dyz 350 0.804596 11 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336182D+00
MO Center= -1.6D+00, 2.8D-01, -7.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.999997 1 O s 282 -3.427906 9 C s
340 -3.319096 11 C s 40 3.259785 2 C px
370 -3.263277 12 C px 410 -2.961738 15 H s
97 2.700751 4 C s 384 -2.518909 12 C dxy
170 -2.232832 6 C dxy 156 -2.097483 6 C px
Vector 333 Occ=0.000000D+00 E= 3.355980D+00
MO Center= -9.9D-01, 8.1D-02, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.415568 4 C s 369 -1.758990 12 C s
156 -1.418594 6 C px 10 1.182946 1 O s
155 0.994090 6 C s 370 -0.986983 12 C px
40 0.856792 2 C px 311 -0.853911 10 C s
69 -0.797407 3 C px 352 0.772655 11 C dyz
Vector 334 Occ=0.000000D+00 E= 3.361186D+00
MO Center= -8.8D-01, 7.4D-01, -5.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.436721 4 C s 369 -4.863974 12 C s
155 4.364098 6 C s 156 -4.375853 6 C px
10 4.294290 1 O s 370 -3.291805 12 C px
69 -2.927519 3 C px 400 -2.940985 14 H s
209 -2.891459 8 Br s 311 -2.822738 10 C s
Vector 335 Occ=0.000000D+00 E= 3.370954D+00
MO Center= -6.0D-01, 9.2D-01, -3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 2.392052 10 C s 155 -1.514736 6 C s
282 -1.432786 9 C s 369 0.927186 12 C s
126 0.908368 5 C s 430 -0.893545 17 H s
167 0.853755 6 C dyz 450 -0.843828 19 H s
283 0.836860 9 C px 340 -0.835480 11 C s
Vector 336 Occ=0.000000D+00 E= 3.379875D+00
MO Center= -8.8D-01, -1.9D-01, -6.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.456904 10 C s 155 -6.250051 6 C s
282 -5.911785 9 C s 430 -3.788817 17 H s
126 3.606427 5 C s 450 -3.549495 19 H s
217 -3.496660 8 Br px 283 3.383182 9 C px
185 -3.204872 7 C px 370 3.123818 12 C px
Vector 337 Occ=0.000000D+00 E= 3.385503D+00
MO Center= -7.8D-01, 1.2D+00, -5.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.387930 6 C dxy 384 3.298020 12 C dxy
369 2.966359 12 C s 217 -2.885672 8 Br px
209 -2.447588 8 Br s 68 2.344821 3 C s
440 2.277874 18 H s 282 -2.175827 9 C s
103 -1.996818 4 C py 198 -1.926629 7 C dxx
Vector 338 Occ=0.000000D+00 E= 3.395510D+00
MO Center= -1.0D+00, 5.4D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.031316 12 C s 155 5.693724 6 C s
68 -3.933347 3 C s 311 -3.536038 10 C s
39 3.468760 2 C s 282 -3.479540 9 C s
186 -3.175902 7 C py 97 -2.842109 4 C s
156 2.757549 6 C px 209 2.365342 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408276D+00
MO Center= -1.1D+00, 5.1D-01, -6.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.522891 12 C s 39 -4.971275 2 C s
340 -4.587427 11 C s 282 -3.834326 9 C s
155 3.590204 6 C s 40 -3.385132 2 C px
341 -3.128261 11 C px 97 -2.982617 4 C s
440 2.567781 18 H s 209 -2.446430 8 Br s
Vector 340 Occ=0.000000D+00 E= 3.442229D+00
MO Center= -2.9D-01, 5.5D-01, -3.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.457134 7 C s 282 -4.223672 9 C s
284 -2.879709 9 C py 39 -2.842971 2 C s
185 -2.784562 7 C px 311 2.563562 10 C s
370 -2.482490 12 C px 156 -2.437278 6 C px
209 2.388892 8 Br s 430 -2.399332 17 H s
Vector 341 Occ=0.000000D+00 E= 3.459870D+00
MO Center= -1.3D+00, 5.5D-01, -6.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.871330 6 C pz 372 -0.792779 12 C pz
51 0.787672 2 C dyz 55 0.762464 2 C dxz
107 -0.764548 4 C dxz 352 -0.739900 11 C dyz
292 -0.732250 9 C dxz 49 -0.723932 2 C dxz
376 0.711483 12 C pz 162 -0.676511 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.474070D+00
MO Center= -6.8D-01, -2.4D-01, -5.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.433116 10 C s 282 -5.866888 9 C s
217 4.683067 8 Br px 369 4.499776 12 C s
155 -4.345513 6 C s 340 -3.837917 11 C s
126 3.457566 5 C s 39 -3.273222 2 C s
313 2.747302 10 C py 214 2.606790 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492963D+00
MO Center= -4.6D-01, -2.7D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.804945 3 C s 187 -0.759498 7 C pz
321 0.760730 10 C dxz 294 -0.753469 9 C dyz
97 -0.734120 4 C s 196 -0.702951 7 C dyz
285 0.703681 9 C pz 171 0.676567 6 C dxz
300 0.635300 9 C dyz 165 -0.618765 6 C dxz
Vector 344 Occ=0.000000D+00 E= 3.499690D+00
MO Center= -8.5D-01, -1.2D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.695674 3 C s 97 -5.819913 4 C s
340 5.708553 11 C s 40 -4.342877 2 C px
217 -4.173631 8 Br px 311 -3.859457 10 C s
39 -3.599722 2 C s 155 -3.366693 6 C s
370 3.358959 12 C px 70 -3.189066 3 C py
Vector 345 Occ=0.000000D+00 E= 3.512589D+00
MO Center= -6.1D-01, 5.0D-01, -4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.983368 11 C s 369 -6.529628 12 C s
97 5.943880 4 C s 126 -5.606266 5 C s
311 -5.596849 10 C s 68 -5.568011 3 C s
157 5.169711 6 C py 155 5.099933 6 C s
282 4.516089 9 C s 127 4.395347 5 C px
Vector 346 Occ=0.000000D+00 E= 3.528820D+00
MO Center= -1.2D+00, 6.4D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.994410 5 C s 371 -5.256750 12 C py
97 -3.748470 4 C s 99 3.047394 4 C py
10 2.943308 1 O s 40 2.942607 2 C px
156 -2.761374 6 C px 341 -2.601494 11 C px
284 2.543908 9 C py 83 -2.526626 3 C dxy
Vector 347 Occ=0.000000D+00 E= 3.533252D+00
MO Center= -9.9D-01, 5.9D-01, -5.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.348941 5 C s 371 -3.069260 12 C py
282 2.601926 9 C s 156 -2.278015 6 C px
40 2.266000 2 C px 10 2.155659 1 O s
284 1.895848 9 C py 369 -1.872185 12 C s
311 -1.819842 10 C s 185 1.788612 7 C px
Vector 348 Occ=0.000000D+00 E= 3.549326D+00
MO Center= -8.2D-01, 3.0D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.424364 10 C s 369 10.376825 12 C s
68 9.689251 3 C s 97 -9.712043 4 C s
155 -9.158628 6 C s 282 -9.066563 9 C s
340 -6.675622 11 C s 370 6.243432 12 C px
156 5.969133 6 C px 184 5.177542 7 C s
Vector 349 Occ=0.000000D+00 E= 3.569559D+00
MO Center= -8.8D-01, 1.9D-01, -6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.965215 9 C dxz 84 0.905628 3 C dxz
113 0.866781 4 C dxz 292 0.838314 9 C dxz
327 -0.837918 10 C dxz 78 -0.758043 3 C dxz
381 0.753019 12 C dyz 107 -0.732259 4 C dxz
387 -0.727561 12 C dyz 97 0.703601 4 C s
Vector 350 Occ=0.000000D+00 E= 3.581617D+00
MO Center= -8.8D-01, 1.1D-01, -5.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.407355 11 C s 97 -3.697366 4 C s
184 -3.481972 7 C s 311 -2.766130 10 C s
217 -2.572473 8 Br px 39 -2.500758 2 C s
127 -2.502564 5 C px 99 2.152700 4 C py
371 2.159202 12 C py 126 1.974143 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589836D+00
MO Center= -9.9D-01, 1.1D+00, -5.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.027390 6 C dxz 57 0.971818 2 C dyz
165 -0.877076 6 C dxz 144 0.835616 5 C dyz
51 -0.762672 2 C dyz 138 -0.720362 5 C dyz
86 0.711152 3 C dyz 55 0.704877 2 C dxz
142 -0.690387 5 C dxz 49 -0.640398 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599207D+00
MO Center= -7.7D-01, 4.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.155632 12 C dxz 162 1.006215 6 C pz
376 -0.928618 12 C pz 379 -0.914000 12 C dxz
171 0.788361 6 C dxz 115 -0.694909 4 C dyz
107 -0.670995 4 C dxz 109 0.670509 4 C dyz
113 0.673519 4 C dxz 329 -0.658466 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616689D+00
MO Center= -9.1D-01, -5.7D-01, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.047419 7 C dyz 162 0.955876 6 C pz
196 -0.918577 7 C dyz 358 0.879727 11 C dyz
356 -0.856173 11 C dxz 385 0.831984 12 C dxz
352 -0.816067 11 C dyz 379 -0.700982 12 C dxz
329 0.673268 10 C dyz 376 -0.671227 12 C pz
Vector 354 Occ=0.000000D+00 E= 3.624664D+00
MO Center= -7.6D-01, 1.9D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.991474 3 C s 39 -6.296559 2 C s
282 -6.073938 9 C s 369 5.474506 12 C s
156 4.963348 6 C px 184 4.963080 7 C s
155 -4.510580 6 C s 370 4.094253 12 C px
185 -3.012979 7 C px 340 2.897991 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632909D+00
MO Center= -1.0D+00, -7.3D-03, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.529852 5 C s 97 -4.338458 4 C s
184 -4.106724 7 C s 369 2.990369 12 C s
282 2.924295 9 C s 189 -2.538124 7 C px
127 -2.329579 5 C px 342 -2.030365 11 C py
160 2.018672 6 C px 157 -1.931740 6 C py
Vector 356 Occ=0.000000D+00 E= 3.658647D+00
MO Center= -1.0D+00, -5.0D-02, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.271761 11 C dxz 387 1.269132 12 C dyz
381 -0.957215 12 C dyz 142 0.803972 5 C dxz
343 0.790916 11 C pz 329 -0.775510 10 C dyz
372 -0.734621 12 C pz 327 -0.717364 10 C dxz
173 0.703126 6 C dyz 158 0.689310 6 C pz
Vector 357 Occ=0.000000D+00 E= 3.674692D+00
MO Center= -7.6D-01, 5.5D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.326001 6 C s 369 -8.730450 12 C s
311 -7.676598 10 C s 97 7.150440 4 C s
282 6.413424 9 C s 126 -4.969017 5 C s
340 4.894976 11 C s 68 -4.558612 3 C s
184 -4.508616 7 C s 370 -4.310492 12 C px
Vector 358 Occ=0.000000D+00 E= 3.691965D+00
MO Center= -7.7D-01, 9.3D-01, -4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.605630 2 C dxz 86 1.342767 3 C dyz
115 -1.250727 4 C dyz 142 1.160757 5 C dxz
158 1.123011 6 C pz 200 1.055299 7 C dxz
387 -1.025792 12 C dyz 372 -1.005986 12 C pz
42 0.983734 2 C pz 71 -0.972701 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717905D+00
MO Center= -9.7D-01, 6.3D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.177701 9 C dyz 200 1.115527 7 C dxz
329 -0.990424 10 C dyz 340 0.932418 11 C s
86 -0.868287 3 C dyz 144 0.872078 5 C dyz
115 0.854671 4 C dyz 184 -0.785370 7 C s
282 0.778685 9 C s 138 -0.740076 5 C dyz
Vector 360 Occ=0.000000D+00 E= 3.728555D+00
MO Center= -1.3D+00, 5.3D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.863909 11 C s 369 -10.083342 12 C s
157 -10.015859 6 C py 371 8.992355 12 C py
126 8.469435 5 C s 184 -6.103837 7 C s
185 5.927124 7 C px 156 -5.196447 6 C px
282 4.891025 9 C s 128 -3.927503 5 C py
Vector 361 Occ=0.000000D+00 E= 3.741370D+00
MO Center= -9.4D-01, 6.8D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.414034 5 C s 39 -11.610439 2 C s
157 -10.349063 6 C py 371 10.050841 12 C py
97 -8.836337 4 C s 68 8.566033 3 C s
340 8.571994 11 C s 40 -6.343289 2 C px
185 6.253919 7 C px 311 -5.915161 10 C s
Vector 362 Occ=0.000000D+00 E= 3.752228D+00
MO Center= -4.9D-01, 1.1D-01, -3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.749007 7 C s 39 8.081531 2 C s
282 -6.526824 9 C s 68 -6.491267 3 C s
155 -6.441904 6 C s 97 6.346052 4 C s
311 6.035978 10 C s 340 -5.461781 11 C s
370 3.790598 12 C px 341 -3.653405 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775524D+00
MO Center= -1.2D+00, 4.2D-01, -6.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.363896 3 C s 39 7.214109 2 C s
126 -5.614999 5 C s 97 5.016030 4 C s
184 4.395583 7 C s 282 -4.413325 9 C s
155 3.842526 6 C s 369 -3.680960 12 C s
157 3.457921 6 C py 70 3.376250 3 C py
Vector 364 Occ=0.000000D+00 E= 3.777808D+00
MO Center= -1.9D+00, 8.6D-01, -6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.903033 3 C s 39 3.598501 2 C s
126 -2.889590 5 C s 97 2.549424 4 C s
282 -2.527887 9 C s 184 2.340464 7 C s
155 2.117395 6 C s 369 -1.894511 12 C s
127 1.815867 5 C px 157 1.762103 6 C py
Vector 365 Occ=0.000000D+00 E= 3.817691D+00
MO Center= -6.7D-01, -1.4D-01, -4.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.447734 6 C dyz 387 -2.236988 12 C dyz
202 1.554360 7 C dyz 298 1.360205 9 C dxz
358 -1.239531 11 C dyz 327 1.202781 10 C dxz
142 1.188158 5 C dxz 171 -1.135336 6 C dxz
55 1.107241 2 C dxz 155 -1.093315 6 C s
Vector 366 Occ=0.000000D+00 E= 3.835638D+00
MO Center= -9.7D-01, 1.5D+00, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.797177 6 C s 184 -14.563064 7 C s
340 13.779494 11 C s 369 -13.783903 12 C s
311 -10.873860 10 C s 282 10.517195 9 C s
371 6.857805 12 C py 157 -6.379865 6 C py
341 5.443737 11 C px 185 4.519501 7 C px
Vector 367 Occ=0.000000D+00 E= 3.852048D+00
MO Center= -1.6D+00, 7.8D-01, -6.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.015948 6 C s 369 -3.857360 12 C s
39 3.061310 2 C s 126 -2.775723 5 C s
68 -2.539154 3 C s 97 2.453967 4 C s
385 2.060422 12 C dxz 184 -1.892619 7 C s
171 1.851577 6 C dxz 57 -1.700293 2 C dyz
Vector 368 Occ=0.000000D+00 E= 3.858586D+00
MO Center= -1.1D+00, -6.9D-01, -6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.903459 6 C s 369 -11.596570 12 C s
39 8.773057 2 C s 126 -8.658962 5 C s
68 -7.183818 3 C s 97 6.961303 4 C s
184 -6.168191 7 C s 340 4.674676 11 C s
40 4.188896 2 C px 311 -3.964031 10 C s
Vector 369 Occ=0.000000D+00 E= 3.877464D+00
MO Center= -6.2D-01, 2.7D-01, -4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.960014 12 C s 155 -13.466688 6 C s
39 -12.696496 2 C s 126 12.615419 5 C s
68 11.806132 3 C s 97 -9.610298 4 C s
157 -9.117846 6 C py 127 -6.291547 5 C px
186 -4.322214 7 C py 156 4.286376 6 C px
Vector 370 Occ=0.000000D+00 E= 3.910120D+00
MO Center= -8.6D-01, 7.6D-01, -4.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -16.787473 12 C s 155 16.317045 6 C s
39 9.332088 2 C s 68 -8.733102 3 C s
184 -8.733672 7 C s 112 6.419479 4 C dxy
370 -6.293612 12 C px 40 6.074098 2 C px
156 -5.806665 6 C px 282 5.826743 9 C s
Vector 371 Occ=0.000000D+00 E= 3.932857D+00
MO Center= -9.5D-01, -6.0D-02, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.275110 7 C s 39 10.782580 2 C s
170 -9.293866 6 C dxy 384 -9.078601 12 C dxy
282 -8.944902 9 C s 326 7.685975 10 C dxy
311 7.617395 10 C s 155 -6.986076 6 C s
340 -6.986793 11 C s 97 6.818612 4 C s
Vector 372 Occ=0.000000D+00 E= 3.955311D+00
MO Center= -1.1D+00, 2.3D+00, -6.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.786012 14 H pz 408 -0.673109 14 H pz
415 0.645620 15 H pz 80 -0.558445 3 C dyz
86 0.548877 3 C dyz 418 -0.503062 15 H pz
109 -0.476702 4 C dyz 200 -0.447084 7 C dxz
173 0.370004 6 C dyz 84 -0.364769 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.968424D+00
MO Center= -1.5D+00, -1.4D+00, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832748 6 C pz 445 0.817984 18 H pz
376 -0.702307 12 C pz 448 -0.669533 18 H pz
191 -0.641785 7 C pz 323 0.595269 10 C dyz
329 -0.478866 10 C dyz 455 0.459912 19 H pz
387 -0.440682 12 C dyz 435 0.438988 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.999064D+00
MO Center= -6.1D-01, 1.9D+00, -5.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.698662 14 H pz 408 -0.659519 14 H pz
415 -0.636913 15 H pz 86 0.621197 3 C dyz
418 0.575935 15 H pz 115 -0.507175 4 C dyz
435 -0.484290 17 H pz 300 0.475847 9 C dyz
80 -0.471217 3 C dyz 438 0.464561 17 H pz
Vector 375 Occ=0.000000D+00 E= 4.000755D+00
MO Center= -8.3D-01, -9.0D-01, -6.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.184194 3 C s 97 -1.160133 4 C s
112 0.925469 4 C dxy 435 0.752325 17 H pz
410 -0.710184 15 H s 356 0.704931 11 C dxz
438 -0.676787 17 H pz 455 -0.623822 19 H pz
39 -0.619624 2 C s 369 0.602296 12 C s
Vector 376 Occ=0.000000D+00 E= 4.005466D+00
MO Center= -1.2D+00, 1.4D+00, -6.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.938848 3 C s 97 -5.911800 4 C s
112 4.982117 4 C dxy 410 -3.864329 15 H s
83 3.294664 3 C dxy 326 3.061075 10 C dxy
126 2.866091 5 C s 369 2.870551 12 C s
39 -2.806758 2 C s 128 2.771283 5 C py
Vector 377 Occ=0.000000D+00 E= 4.022028D+00
MO Center= -1.1D+00, -9.1D-01, -8.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.680992 10 C dyz 445 -0.642864 18 H pz
448 0.637033 18 H pz 356 -0.606720 11 C dxz
455 0.602837 19 H pz 458 -0.574622 19 H pz
142 0.523092 5 C dxz 425 0.487864 16 H pz
323 -0.476814 10 C dyz 428 -0.465278 16 H pz
Vector 378 Occ=0.000000D+00 E= 4.041306D+00
MO Center= -2.4D+00, 1.3D+00, -8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.100014 2 C s 369 -5.424454 12 C s
97 3.931147 4 C s 365 2.946283 12 C s
282 -2.868677 9 C s 311 2.459348 10 C s
68 -2.394805 3 C s 386 2.359718 12 C dyy
430 -2.281634 17 H s 297 -2.184318 9 C dxy
Vector 379 Occ=0.000000D+00 E= 4.041992D+00
MO Center= 1.1D-01, 9.2D-01, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.078414 6 C pz 425 -0.900132 16 H pz
376 -0.886957 12 C pz 428 0.852782 16 H pz
142 -0.755103 5 C dxz 136 0.640749 5 C dxz
184 -0.608435 7 C s 129 -0.581382 5 C pz
191 -0.567108 7 C pz 455 0.509229 19 H pz
Vector 380 Occ=0.000000D+00 E= 4.047378D+00
MO Center= -9.3D-01, 1.6D-02, -5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.734695 6 C s 340 5.554722 11 C s
184 -5.376953 7 C s 369 -4.914295 12 C s
311 -4.393008 10 C s 140 3.625219 5 C dxx
126 -3.590107 5 C s 39 3.436183 2 C s
420 -3.253801 16 H s 97 3.156127 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065678D+00
MO Center= -8.2D-01, 3.9D-01, -4.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.017904 6 C s 369 -6.006787 12 C s
126 -5.049880 5 C s 97 3.741143 4 C s
140 3.705450 5 C dxx 420 -3.621636 16 H s
311 -3.066982 10 C s 370 -3.063008 12 C px
122 2.675062 5 C s 39 2.575528 2 C s
Vector 382 Occ=0.000000D+00 E= 4.102253D+00
MO Center= -5.7D-01, 4.2D-01, -4.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.637052 5 C s 97 -7.229953 4 C s
39 -7.091717 2 C s 68 5.823309 3 C s
430 -4.608133 17 H s 122 -4.183315 5 C s
157 -4.136363 6 C py 140 -4.062073 5 C dxx
155 -3.956855 6 C s 299 3.938086 9 C dyy
Vector 383 Occ=0.000000D+00 E= 4.123791D+00
MO Center= -8.9D-01, -1.0D-01, -5.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.852420 11 C s 311 -5.602365 10 C s
371 4.067094 12 C py 184 -4.039238 7 C s
354 -3.944106 11 C dxx 450 3.922244 19 H s
40 -3.483821 2 C px 170 3.089694 6 C dxy
370 3.066617 12 C px 10 -2.960424 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139166D+00
MO Center= -1.0D+00, 4.1D-01, -6.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.668892 9 C s 311 -11.610191 10 C s
369 -10.457620 12 C s 155 9.295636 6 C s
184 -8.648051 7 C s 68 -8.363789 3 C s
340 7.210038 11 C s 97 5.770151 4 C s
39 5.243019 2 C s 307 4.385787 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165769D+00
MO Center= -1.3D+00, 5.1D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.570618 11 C s 68 6.975599 3 C s
282 6.878591 9 C s 311 -6.727504 10 C s
126 5.557200 5 C s 184 -5.376067 7 C s
39 -5.053244 2 C s 369 -4.622556 12 C s
97 -4.089169 4 C s 386 4.057756 12 C dyy
Vector 386 Occ=0.000000D+00 E= 4.203450D+00
MO Center= -7.1D-01, 4.7D-01, -4.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.153287 4 C s 68 -5.544481 3 C s
311 5.475659 10 C s 93 -5.174734 4 C s
126 -4.121516 5 C s 307 -4.086804 10 C s
114 -3.351403 4 C dyy 111 -3.229709 4 C dxx
340 -3.178240 11 C s 410 2.996364 15 H s
Vector 387 Occ=0.000000D+00 E= 4.217280D+00
MO Center= -9.4D-01, 2.8D-01, -5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.033363 10 C s 282 -5.896173 9 C s
340 -5.733481 11 C s 184 3.717416 7 C s
172 -3.368805 6 C dyy 157 3.154306 6 C py
83 -2.658237 3 C dxy 297 2.641418 9 C dxy
341 -2.561730 11 C px 126 -2.523106 5 C s
Vector 388 Occ=0.000000D+00 E= 4.233914D+00
MO Center= -1.1D+00, -1.9D-03, -6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.270377 6 C s 68 -6.164966 3 C s
282 -5.932833 9 C s 126 -5.707193 5 C s
97 4.884942 4 C s 369 4.130710 12 C s
340 -3.602053 11 C s 170 -2.969081 6 C dxy
186 -2.845532 7 C py 185 -2.782477 7 C px
Vector 389 Occ=0.000000D+00 E= 4.262787D+00
MO Center= -1.2D+00, 1.5D-01, -6.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.955965 7 C s 68 -6.063592 3 C s
39 5.561056 2 C s 282 -5.185905 9 C s
369 -4.784396 12 C s 140 3.894764 5 C dxx
450 -3.752962 19 H s 354 3.733028 11 C dxx
420 -3.682312 16 H s 40 3.202509 2 C px
Vector 390 Occ=0.000000D+00 E= 4.269694D+00
MO Center= -1.9D+00, -2.3D-01, -8.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.290315 10 C s 184 -3.852948 7 C s
41 2.995291 2 C py 371 2.878257 12 C py
186 2.829494 7 C py 315 -2.794982 10 C s
217 -2.461953 8 Br px 283 2.328086 9 C px
101 2.111775 4 C s 326 2.102334 10 C dxy
Vector 391 Occ=0.000000D+00 E= 4.289685D+00
MO Center= -9.8D-01, 1.5D+00, -5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.434990 4 C s 155 -3.114421 6 C s
369 -3.100201 12 C s 450 -3.032833 19 H s
126 -2.992025 5 C s 41 -2.860012 2 C py
420 -2.821387 16 H s 370 2.673759 12 C px
127 2.617872 5 C px 122 2.596610 5 C s
Vector 392 Occ=0.000000D+00 E= 4.314407D+00
MO Center= -1.3D+00, 1.3D+00, -7.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.187230 6 C s 69 4.135503 3 C px
97 -4.076927 4 C s 98 3.897353 4 C px
369 3.909070 12 C s 283 3.758144 9 C px
311 3.375662 10 C s 312 3.298082 10 C px
186 2.812317 7 C py 342 -2.747804 11 C py
Vector 393 Occ=0.000000D+00 E= 4.354825D+00
MO Center= -3.4D-01, 7.0D-01, -3.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.541883 6 C s 128 -5.659368 5 C py
369 -5.544417 12 C s 157 -4.440407 6 C py
98 4.379244 4 C px 186 -4.088311 7 C py
41 3.998464 2 C py 283 -3.983591 9 C px
69 3.837907 3 C px 184 3.671577 7 C s
Vector 394 Occ=0.000000D+00 E= 4.367213D+00
MO Center= -1.1D+00, 7.6D-01, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.221581 5 C s 369 -5.551128 12 C s
41 -5.316731 2 C py 39 -4.533762 2 C s
69 -4.252549 3 C px 68 3.970523 3 C s
98 -3.898599 4 C px 297 3.645879 9 C dxy
128 3.583254 5 C py 97 -3.394193 4 C s
Vector 395 Occ=0.000000D+00 E= 4.388810D+00
MO Center= -6.3D-01, -2.1D-01, -5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.325358 6 C px 370 7.742654 12 C px
186 -6.436573 7 C py 342 6.441240 11 C py
340 -5.684804 11 C s 39 5.430798 2 C s
312 -5.200353 10 C px 283 -4.755782 9 C px
311 4.159554 10 C s 128 3.842997 5 C py
Vector 396 Occ=0.000000D+00 E= 4.408070D+00
MO Center= -2.0D+00, -4.2D-01, -9.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 7.580101 12 C px 156 7.432645 6 C px
342 5.958378 11 C py 155 -5.157292 6 C s
371 4.893261 12 C py 126 4.770573 5 C s
157 -4.394826 6 C py 186 -4.321240 7 C py
312 -4.091983 10 C px 283 -3.322744 9 C px
Vector 397 Occ=0.000000D+00 E= 4.418867D+00
MO Center= -1.6D-01, 2.6D-01, -2.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 9.681886 12 C px 156 9.389035 6 C px
41 -6.041455 2 C py 128 5.885930 5 C py
186 -4.461888 7 C py 198 4.357355 7 C dxx
218 4.252868 8 Br py 98 -3.969624 4 C px
217 -3.904249 8 Br px 342 3.302979 11 C py
Vector 398 Occ=0.000000D+00 E= 4.453011D+00
MO Center= -3.4D-01, 5.8D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.443339 7 C s 218 5.136997 8 Br py
420 4.814981 16 H s 140 -4.762172 5 C dxx
217 4.406225 8 Br px 39 -4.217590 2 C s
410 -4.075639 15 H s 450 -4.092224 19 H s
354 3.883612 11 C dxx 180 -3.694363 7 C s
Vector 399 Occ=0.000000D+00 E= 4.464107D+00
MO Center= 2.5D+00, -9.1D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.560911 8 Br pz 216 21.176708 8 Br pz
255 -14.195994 8 Br fxxz 260 -14.238104 8 Br fyyz
262 -14.250668 8 Br fzzz 265 -9.999400 8 Br fxxz
270 -9.967073 8 Br fyyz 272 -9.952059 8 Br fzzz
222 -9.224322 8 Br pz 225 4.004935 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587715D+00
MO Center= -3.2D-01, -4.7D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.328495 8 Br py 215 8.239245 8 Br py
340 6.743250 11 C s 384 6.331186 12 C dxy
184 -6.149742 7 C s 170 5.933841 6 C dxy
217 -5.715387 8 Br px 357 -5.582242 11 C dyy
254 -5.421651 8 Br fxxy 259 -5.446783 8 Br fyyy
Vector 401 Occ=0.000000D+00 E= 4.606548D+00
MO Center= 1.4D+00, -6.8D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 35.132715 8 Br py 215 18.899875 8 Br py
259 -12.459165 8 Br fyyy 261 -12.440308 8 Br fyzz
254 -12.341481 8 Br fxxy 271 -9.503304 8 Br fyzz
269 -9.437544 8 Br fyyy 264 -9.223234 8 Br fxxy
221 -8.544993 8 Br py 155 -4.939970 6 C s
Vector 402 Occ=0.000000D+00 E= 4.632034D+00
MO Center= -5.5D-01, 6.3D-01, -3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.279414 8 Br py 215 7.664109 8 Br py
126 7.101881 5 C s 97 -6.474376 4 C s
39 -5.594617 2 C s 170 5.231049 6 C dxy
259 -5.157741 8 Br fyyy 254 -5.111144 8 Br fxxy
384 5.067553 12 C dxy 261 -5.023528 8 Br fyzz
Vector 403 Occ=0.000000D+00 E= 4.641151D+00
MO Center= -5.7D-01, 1.8D-01, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.634470 8 Br py 215 6.800182 8 Br py
39 6.167353 2 C s 169 -5.554665 6 C dxx
155 5.463144 6 C s 151 -5.349902 6 C s
383 5.256190 12 C dxx 56 -5.092325 2 C dyy
365 4.972123 12 C s 369 -4.832532 12 C s
Vector 404 Occ=0.000000D+00 E= 4.706842D+00
MO Center= -5.8D-01, 9.8D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.384041 6 C s 68 -5.963656 3 C s
384 -5.765736 12 C dxy 170 -5.273350 6 C dxy
97 5.072500 4 C s 56 -5.000440 2 C dyy
83 4.935600 3 C dxy 151 -4.747425 6 C s
143 4.392276 5 C dyy 122 4.210347 5 C s
Vector 405 Occ=0.000000D+00 E= 4.736518D+00
MO Center= -8.2D-01, 3.6D-01, -5.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.573237 5 C s 170 3.301910 6 C dxy
68 3.232590 3 C s 209 -2.901503 8 Br s
218 2.783667 8 Br py 64 -2.233415 3 C s
56 2.183773 2 C dyy 143 -2.153423 5 C dyy
155 -2.034693 6 C s 450 2.016194 19 H s
Vector 406 Occ=0.000000D+00 E= 4.806432D+00
MO Center= 1.4D-01, -8.6D-01, -1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.111544 8 Br px 210 -10.183004 8 Br s
214 9.248538 8 Br px 282 8.678369 9 C s
369 -7.194142 12 C s 189 6.752499 7 C px
253 -6.379098 8 Br fxxx 258 -6.178368 8 Br fxzz
256 -5.804007 8 Br fxyy 209 -5.765575 8 Br s
Vector 407 Occ=0.000000D+00 E= 4.875384D+00
MO Center= -1.3D-01, 6.0D-01, -1.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.638858 8 Br px 214 9.501500 8 Br px
210 -8.436307 8 Br s 253 -6.456749 8 Br fxxx
258 -6.184349 8 Br fxzz 256 -6.119169 8 Br fxyy
209 -5.110836 8 Br s 268 -4.960172 8 Br fxzz
189 4.930379 7 C px 266 -4.681256 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.926374D+00
MO Center= -3.1D-01, -1.9D-01, -4.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.488128 8 Br px 210 -4.594909 8 Br s
214 3.461342 8 Br px 209 -3.134874 8 Br s
189 2.941998 7 C px 253 -2.637452 8 Br fxxx
155 2.573590 6 C s 258 -2.389088 8 Br fxzz
256 -2.268140 8 Br fxyy 184 -2.086227 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032877D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.593003 1 O pz 46 -1.292489 2 C pz
5 -1.270091 1 O pz 13 -1.150250 1 O pz
376 1.106642 12 C pz 17 0.674402 1 O pz
217 -0.667683 8 Br px 75 0.605005 3 C pz
42 0.412549 2 C pz 162 -0.369957 6 C pz
Vector 410 Occ=0.000000D+00 E= 5.035792D+00
MO Center= 1.4D+00, -1.3D+00, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 42.360650 8 Br px 214 23.029615 8 Br px
258 -14.272748 8 Br fxzz 256 -14.183507 8 Br fxyy
253 -13.913710 8 Br fxxx 209 12.567088 8 Br s
266 -12.265061 8 Br fxyy 268 -12.258450 8 Br fxzz
263 -11.542863 8 Br fxxx 220 -10.879695 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.111308D+00
MO Center= -8.0D-01, 2.1D+00, -5.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.229555 8 Br px 214 3.919953 8 Br px
256 -2.531892 8 Br fxyy 189 2.495083 7 C px
112 2.419650 4 C dxy 155 2.421741 6 C s
258 -2.372773 8 Br fxzz 210 -2.342096 8 Br s
253 -2.339744 8 Br fxxx 370 -2.255130 12 C px
Vector 412 Occ=0.000000D+00 E= 5.144494D+00
MO Center= -7.6D-01, -7.1D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.532046 8 Br px 214 10.650003 8 Br px
209 10.340580 8 Br s 258 -6.502944 8 Br fxzz
256 -6.447208 8 Br fxyy 253 -6.190378 8 Br fxxx
266 -5.906985 8 Br fxyy 268 -5.816731 8 Br fxzz
263 -5.735942 8 Br fxxx 220 -5.125580 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.216741D+00
MO Center= 1.5D-01, 1.7D+00, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.924738 15 H s 140 -3.903560 5 C dxx
112 3.721623 4 C dxy 114 3.726819 4 C dyy
83 2.968135 3 C dxy 122 -2.866985 5 C s
93 2.668152 4 C s 157 2.565488 6 C py
420 2.521922 16 H s 369 -2.432685 12 C s
Vector 414 Occ=0.000000D+00 E= 5.227613D+00
MO Center= -1.0D+00, -1.3D-01, -7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 2.995145 10 C dyy 354 -2.980386 11 C dxx
297 2.964718 9 C dxy 430 2.628953 17 H s
307 2.522680 10 C s 140 2.224553 5 C dxx
450 2.181783 19 H s 39 2.053313 2 C s
384 -2.026441 12 C dxy 157 1.965676 6 C py
Vector 415 Occ=0.000000D+00 E= 5.231991D+00
MO Center= -7.8D-01, -9.2D-01, -5.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.484689 8 Br px 209 7.167257 8 Br s
214 6.814824 8 Br px 256 -4.039892 8 Br fxyy
440 -4.039782 18 H s 258 -3.988503 8 Br fxzz
184 3.838778 7 C s 326 3.833580 10 C dxy
253 -3.734306 8 Br fxxx 266 -3.652940 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.317656D+00
MO Center= -8.3D-01, 3.7D-01, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.857381 12 C s 155 4.515112 6 C s
169 -4.127920 6 C dxx 383 4.074224 12 C dxx
209 -3.136206 8 Br s 54 -3.057663 2 C dxy
152 3.061125 6 C px 172 3.013796 6 C dyy
366 3.002244 12 C px 141 -2.940003 5 C dxy
Vector 417 Occ=0.000000D+00 E= 5.373753D+00
MO Center= -8.2D-01, 1.4D-01, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.103545 6 C dxy 384 6.924722 12 C dxy
39 -4.938274 2 C s 126 4.297656 5 C s
184 -4.207441 7 C s 340 3.727439 11 C s
68 3.240686 3 C s 97 -3.109788 4 C s
182 2.815965 7 C py 338 -2.714764 11 C py
Vector 418 Occ=0.000000D+00 E= 5.774735D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.355949 12 C py 369 4.675808 12 C s
39 -4.608134 2 C s 40 -4.502912 2 C px
340 4.375310 11 C s 68 3.748418 3 C s
384 3.332363 12 C dxy 155 -3.003283 6 C s
157 -2.962713 6 C py 170 2.604795 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.209364D+00
MO Center= -3.4D+00, 1.5D+00, -1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.195040 12 C px 155 -4.053386 6 C s
68 3.781495 3 C s 384 3.037220 12 C dxy
83 -2.929248 3 C dxy 56 2.708401 2 C dyy
156 2.597498 6 C px 369 2.573266 12 C s
41 -2.550739 2 C py 97 -2.263322 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880923D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.987468 1 O dyz 28 -1.215114 1 O dyz
57 0.547328 2 C dyz 84 0.286522 3 C dxz
398 0.256874 13 H pz 13 -0.245513 1 O pz
387 0.245581 12 C dyz 55 -0.196719 2 C dxz
370 0.167668 12 C px 86 0.164264 3 C dyz
Vector 421 Occ=0.000000D+00 E= 6.947545D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.004362 1 O dxz 26 -1.343412 1 O dxz
55 -0.788254 2 C dxz 13 -0.327458 1 O pz
385 0.308182 12 C dxz 387 0.305202 12 C dyz
86 -0.291905 3 C dyz 84 0.199895 3 C dxz
358 0.194550 11 C dyz 57 -0.166487 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279128D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.834139 1 O s 369 -3.275664 12 C s
54 2.790310 2 C dxy 12 2.351357 1 O py
390 -2.041667 13 H s 340 1.945170 11 C s
35 -1.861256 2 C s 386 1.849290 12 C dyy
365 1.658504 12 C s 155 1.478234 6 C s
Vector 423 Occ=0.000000D+00 E= 7.399606D+00
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.652684 1 O s 68 -4.437564 3 C s
155 3.992082 6 C s 40 3.788865 2 C px
369 -3.139085 12 C s 35 -2.701374 2 C s
39 2.405385 2 C s 64 2.360415 3 C s
97 2.346793 4 C s 370 -2.288955 12 C px
Vector 424 Occ=0.000000D+00 E= 7.505075D+00
MO Center= -3.7D+00, 1.4D+00, -1.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.461661 3 C s 11 -2.594313 1 O px
40 -2.496933 2 C px 41 -2.212091 2 C py
370 1.926345 12 C px 44 -1.883299 2 C px
390 -1.885815 13 H s 53 1.866625 2 C dxx
155 -1.644957 6 C s 14 -1.578800 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569867D+00
MO Center= -8.6D-01, 1.8D-01, -5.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.667618 8 Br s 365 2.598558 12 C s
151 2.538494 6 C s 278 2.542800 9 C s
336 2.488668 11 C s 64 2.420126 3 C s
307 2.318902 10 C s 122 2.208304 5 C s
93 2.023490 4 C s 39 1.944207 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623664D+00
MO Center= -8.6D-01, 4.9D-01, -5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.425235 3 C s 278 -3.107294 9 C s
93 3.043744 4 C s 307 -2.831315 10 C s
39 2.467997 2 C s 97 2.213854 4 C s
122 2.153056 5 C s 336 -2.085109 11 C s
184 -2.037715 7 C s 68 1.988046 3 C s
Vector 427 Occ=0.000000D+00 E= 8.677292D+00
MO Center= -8.0D-01, 3.4D-01, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.112048 2 C s 151 -2.917340 6 C s
184 -2.880420 7 C s 180 -2.710117 7 C s
35 2.673585 2 C s 122 -2.668872 5 C s
336 2.503185 11 C s 365 2.168665 12 C s
340 1.975825 11 C s 126 -1.825588 5 C s
Vector 428 Occ=0.000000D+00 E= 8.736170D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.037569 12 C s 151 3.728927 6 C s
369 2.522175 12 C s 93 -2.404089 4 C s
278 -2.386655 9 C s 307 -2.280944 10 C s
155 2.100848 6 C s 64 -1.992017 3 C s
311 -1.834818 10 C s 382 -1.806737 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752835D+00
MO Center= -8.2D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.846422 7 C s 35 2.786334 2 C s
122 -2.785796 5 C s 336 -2.735060 11 C s
39 2.105044 2 C s 184 2.096527 7 C s
97 -2.032051 4 C s 278 1.990998 9 C s
311 -1.918485 10 C s 307 -1.883404 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911256D+00
MO Center= -8.9D-01, 5.0D-01, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.429855 2 C s 126 3.967313 5 C s
340 -3.711251 11 C s 184 -3.653970 7 C s
68 -3.087557 3 C s 122 2.718740 5 C s
282 2.598795 9 C s 336 -2.524833 11 C s
35 2.489137 2 C s 180 -2.068053 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926526D+00
MO Center= -8.3D-01, 2.8D-01, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.668514 10 C s 369 5.265514 12 C s
155 -5.106209 6 C s 101 -4.046342 4 C s
311 -3.874059 10 C s 97 3.798108 4 C s
130 -3.689637 5 C s 282 3.480375 9 C s
68 -3.229511 3 C s 72 2.725669 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969981D+00
MO Center= -8.5D-01, 1.2D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.347139 7 C s 39 4.635880 2 C s
340 4.311113 11 C s 126 3.690861 5 C s
68 -3.363658 3 C s 282 -3.348248 9 C s
155 -3.261936 6 C s 369 -3.119622 12 C s
336 2.331317 11 C s 180 2.075599 7 C s
Vector 433 Occ=0.000000D+00 E= 8.999508D+00
MO Center= -7.7D-01, 3.1D-01, -5.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 5.216026 10 C s 97 5.181478 4 C s
282 -4.942054 9 C s 68 -4.714136 3 C s
126 -3.110379 5 C s 340 -2.990521 11 C s
184 2.970133 7 C s 39 2.740612 2 C s
93 2.405672 4 C s 307 2.328981 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112589D+00
MO Center= -7.6D-01, 3.2D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.035478 6 C s 369 -8.690276 12 C s
184 -6.585594 7 C s 126 -6.270063 5 C s
39 6.216013 2 C s 340 5.789002 11 C s
68 -5.637693 3 C s 97 5.472326 4 C s
311 -5.234747 10 C s 282 5.136468 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020957D+01
MO Center= 2.3D+00, -9.0D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.456742 8 Br s 206 38.836340 8 Br s
209 33.595549 8 Br s 208 -20.121848 8 Br s
241 -18.019281 8 Br dxx 244 -17.201018 8 Br dyy
246 -17.116716 8 Br dzz 238 -13.467996 8 Br dyy
240 -13.502192 8 Br dzz 235 -13.006953 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781391D+01
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.577616 1 O s 10 7.066365 1 O s
18 -3.331415 1 O dxx 23 -3.329834 1 O dzz
21 -3.307774 1 O dyy 39 2.994128 2 C s
14 -2.905145 1 O s 27 -2.845251 1 O dyy
24 -2.827488 1 O dxx 29 -2.835478 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454171D+01
MO Center= -8.6D-01, 1.8D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.184716 7 C s 311 2.882879 10 C s
39 2.666909 2 C s 336 2.599404 11 C s
278 2.403789 9 C s 122 2.279344 5 C s
64 2.176720 3 C s 307 2.020869 10 C s
369 1.998667 12 C s 97 1.961004 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528780D+01
MO Center= -8.1D-01, 5.0D-01, -5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.742846 4 C s 93 3.348600 4 C s
307 -3.067961 10 C s 311 -3.080008 10 C s
64 2.985661 3 C s 278 -2.860487 9 C s
89 -2.453872 4 C s 303 2.189112 10 C s
122 2.034379 5 C s 68 1.997501 3 C s
Vector 439 Occ=0.000000D+00 E= 3.585059D+01
MO Center= -1.1D+00, 2.4D-01, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.409301 12 C s 282 5.382844 9 C s
39 -5.176284 2 C s 340 -4.294811 11 C s
97 3.998240 4 C s 315 4.010595 10 C s
278 2.875430 9 C s 130 -2.618214 5 C s
101 -2.601197 4 C s 93 2.480873 4 C s
Vector 440 Occ=0.000000D+00 E= 3.588134D+01
MO Center= -5.5D-01, 8.4D-01, -4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.714031 5 C s 155 5.626968 6 C s
68 5.471890 3 C s 184 -5.046021 7 C s
311 3.510669 10 C s 39 -3.365578 2 C s
122 -3.055410 5 C s 315 -3.031587 10 C s
101 3.007543 4 C s 118 2.742242 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596566D+01
MO Center= -9.0D-01, 2.4D-01, -6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.776241 9 C s 68 4.592431 3 C s
311 -4.562938 10 C s 97 -3.828616 4 C s
64 3.084199 3 C s 278 2.917814 9 C s
307 -2.910375 10 C s 93 -2.524818 4 C s
60 -2.447059 3 C s 274 -2.342618 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618213D+01
MO Center= -1.2D+00, -3.6D-02, -6.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.203759 11 C s 97 3.881635 4 C s
315 3.895070 10 C s 126 -3.872715 5 C s
311 -3.865710 10 C s 336 3.875550 11 C s
332 -2.901914 11 C s 101 -2.605905 4 C s
122 -2.531425 5 C s 184 2.490803 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628289D+01
MO Center= -1.1D+00, 5.5D-01, -5.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.634635 7 C s 39 4.364208 2 C s
151 -3.958596 6 C s 35 3.746174 2 C s
365 3.368726 12 C s 282 2.995562 9 C s
31 -2.653758 2 C s 147 2.381100 6 C s
315 2.305463 10 C s 361 -2.171647 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648381D+01
MO Center= -7.6D-01, 2.5D-01, -4.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.434965 12 C s 151 4.399070 6 C s
147 -2.768559 6 C s 361 -2.717621 12 C s
369 2.415371 12 C s 278 -2.282692 9 C s
169 -2.179440 6 C dxx 155 2.052897 6 C s
93 -2.013863 4 C s 383 -1.970255 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666246D+01
MO Center= -1.7D-01, -1.4D-01, -2.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.809601 7 C s 371 3.784707 12 C py
157 -3.670745 6 C py 198 -3.526009 7 C dxx
176 -3.455590 7 C s 122 -3.387027 5 C s
184 3.290046 7 C s 170 2.985317 6 C dxy
336 -2.762834 11 C s 35 2.635670 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708978D+01
MO Center= -9.4D-01, 4.8D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.450298 2 C s 184 -5.329161 7 C s
369 -4.961472 12 C s 155 4.868256 6 C s
340 4.400301 11 C s 126 -3.686574 5 C s
282 3.431515 9 C s 35 3.322518 2 C s
68 -3.297847 3 C s 311 -3.282128 10 C s
Vector 447 Occ=0.000000D+00 E= 6.776492D+01
MO Center= -3.6D+00, 1.4D+00, -1.2D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.273337 1 O s 6 5.237907 1 O s
2 -4.393096 1 O s 39 3.352625 2 C s
14 -3.179227 1 O s 1 2.724490 1 O s
24 -2.654332 1 O dxx 27 -2.646573 1 O dyy
68 -2.654014 3 C s 29 -2.624891 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823228D+01
MO Center= 2.5D+00, -9.3D-01, 1.1D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.039301 8 Br s 229 -16.000959 8 Br dxx
232 -15.995112 8 Br dyy 234 -15.994878 8 Br dzz
205 15.447721 8 Br s 208 13.257766 8 Br s
207 5.784835 8 Br s 238 -4.163316 8 Br dyy
240 -4.164768 8 Br dzz 235 -4.126307 8 Br dxx
center of mass
--------------
x = 0.28494059 y = -0.08697332 z = 0.00204574
moments of inertia (a.u.)
------------------
1870.750474813675 1098.646978398603 -146.760082541463
1098.646978398603 3428.783572583091 42.012768203970
-146.760082541463 42.012768203970 5286.328917448910
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.787773 -0.292559 -0.292559 -0.202656
1 0 1 0 0.604176 -1.146389 -1.146389 2.896954
1 0 0 1 -0.028556 0.645513 0.645513 -1.319582
2 2 0 0 -56.962148 -867.040436 -867.040436 1677.118724
2 1 1 0 -3.408797 258.734657 258.734657 -520.878111
2 1 0 1 0.149176 -35.398647 -35.398647 70.946470
2 0 2 0 -50.664453 -532.533696 -532.533696 1014.402940
2 0 1 1 0.020358 9.583572 9.583572 -19.146787
2 0 0 2 -64.556966 -33.873282 -33.873282 3.189597
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.851523 2.627271 -0.230809 0.000861 -0.001701 -0.000067
2 C -4.275739 2.833442 -0.165508 0.000472 -0.000410 0.000023
3 C -3.057576 5.123244 -0.138292 0.000297 -0.000299 0.000045
4 C -0.401960 5.209985 -0.063883 -0.000949 0.000257 -0.000081
5 C 1.011760 3.040600 -0.004232 0.001090 -0.001359 0.000067
6 C -0.187044 0.651226 -0.035843 0.001538 0.000259 0.000069
7 C 1.127940 -1.689417 0.012806 0.001869 0.000000 0.000122
8 Br 4.735818 -1.748586 0.214162 -0.001808 -0.000135 0.000248
9 C -0.105181 -3.964044 -0.072064 -0.000687 0.000323 -0.000015
10 C -2.760693 -4.031955 -0.189977 0.001185 -0.000178 0.000020
11 C -4.134317 -1.836458 -0.207429 -0.001052 0.000555 0.000023
12 C -2.895636 0.527501 -0.134038 -0.001901 0.000371 -0.000015
13 H -7.594428 4.289916 -0.198454 -0.000944 0.001964 0.000291
14 H -4.143239 6.858034 -0.180410 -0.000175 -0.000107 -0.000106
15 H 0.539792 7.021935 -0.055924 0.000410 -0.000699 -0.000168
16 H 3.043357 3.150960 0.055018 -0.000724 0.000726 -0.000142
17 H 0.966293 -5.699278 -0.047894 0.000179 0.000432 -0.000150
18 H -3.716273 -5.834977 -0.264384 -0.000400 0.000622 -0.000186
19 H -6.168919 -1.892029 -0.285985 0.000738 -0.000618 0.000021
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.27 | 507.46 |
----------------------------------------
| WALL | 0.27 | 507.79 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -3034.88534320 -3.8D-04 0.00218 0.00041 0.00937 0.03067 11231.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36784 0.00006
2 Stretch 1 13 0.96382 0.00218
3 Stretch 2 3 1.37259 -0.00038
4 Stretch 2 12 1.42220 -0.00074
5 Stretch 3 4 1.40659 -0.00009
6 Stretch 3 14 1.08319 0.00000
7 Stretch 4 5 1.37060 -0.00008
8 Stretch 4 15 1.08063 -0.00043
9 Stretch 5 6 1.41472 -0.00096
10 Stretch 5 16 1.07712 -0.00069
11 Stretch 6 7 1.42093 -0.00057
12 Stretch 6 12 1.43576 0.00125
13 Stretch 7 8 1.91243 -0.00179
14 Stretch 7 9 1.36992 -0.00048
15 Stretch 9 10 1.40708 -0.00026
16 Stretch 9 17 1.07927 -0.00028
17 Stretch 10 11 1.37049 -0.00015
18 Stretch 10 18 1.08055 -0.00036
19 Stretch 11 12 1.41282 -0.00049
20 Stretch 11 19 1.07787 -0.00072
21 Bend 1 2 3 122.59340 -0.00010
22 Bend 1 2 12 116.33209 0.00021
23 Bend 2 1 13 109.46283 0.00005
24 Bend 2 3 4 119.88827 0.00014
25 Bend 2 3 14 119.92509 -0.00018
26 Bend 2 12 6 118.29037 -0.00003
27 Bend 2 12 11 121.40835 0.00037
28 Bend 3 2 12 121.07426 -0.00011
29 Bend 3 4 5 121.24059 0.00035
30 Bend 3 4 15 119.32807 0.00019
31 Bend 4 3 14 120.18633 0.00004
32 Bend 4 5 6 120.23574 -0.00023
33 Bend 4 5 16 120.00324 -0.00030
34 Bend 5 4 15 119.43130 -0.00054
35 Bend 5 6 7 124.00469 0.00013
36 Bend 5 6 12 119.26420 -0.00011
37 Bend 6 5 16 119.75988 0.00053
38 Bend 6 7 8 120.27660 0.00021
39 Bend 6 7 9 122.14401 -0.00012
40 Bend 6 12 11 120.30076 -0.00034
41 Bend 7 6 12 116.73053 -0.00003
42 Bend 7 9 10 119.97389 0.00035
43 Bend 7 9 17 119.79684 -0.00038
44 Bend 8 7 9 117.57905 -0.00009
45 Bend 9 10 11 120.55327 0.00039
46 Bend 9 10 18 119.44110 0.00016
47 Bend 10 9 17 120.22927 0.00003
48 Bend 10 11 12 120.28801 -0.00026
49 Bend 10 11 19 120.45926 -0.00021
50 Bend 11 10 18 120.00557 -0.00054
51 Bend 12 11 19 119.25211 0.00047
52 Torsion 1 2 3 4 179.82915 -0.00004
53 Torsion 1 2 3 14 -0.37284 -0.00008
54 Torsion 1 2 12 6 -179.28884 0.00011
55 Torsion 1 2 12 11 0.97263 0.00012
56 Torsion 2 3 4 5 -0.34214 -0.00007
57 Torsion 2 3 4 15 179.58329 -0.00007
58 Torsion 2 12 6 5 -0.74002 -0.00009
59 Torsion 2 12 6 7 179.52756 -0.00008
60 Torsion 2 12 11 10 179.61898 -0.00004
61 Torsion 2 12 11 19 -0.09732 0.00002
62 Torsion 3 2 1 13 -1.80367 -0.00011
63 Torsion 3 2 12 6 0.88797 0.00011
64 Torsion 3 2 12 11 -178.85056 0.00012
65 Torsion 3 4 5 6 0.47803 0.00008
66 Torsion 3 4 5 16 -179.91151 0.00001
67 Torsion 4 3 2 12 -0.35894 -0.00003
68 Torsion 4 5 6 7 179.78691 -0.00002
69 Torsion 4 5 6 12 0.07519 -0.00000
70 Torsion 5 4 3 14 179.86038 -0.00003
71 Torsion 5 6 7 8 1.57451 0.00019
72 Torsion 5 6 7 9 -178.64558 0.00015
73 Torsion 5 6 12 11 179.00152 -0.00010
74 Torsion 6 5 4 15 -179.44733 0.00008
75 Torsion 6 7 9 10 -0.55727 -0.00008
76 Torsion 6 7 9 17 179.45110 -0.00009
77 Torsion 6 12 11 10 -0.11436 -0.00003
78 Torsion 6 12 11 19 -179.83066 0.00003
79 Torsion 7 6 5 16 0.17550 0.00005
80 Torsion 7 6 12 11 -0.73090 -0.00009
81 Torsion 7 9 10 11 -0.34882 -0.00006
82 Torsion 7 9 10 18 179.73936 -0.00004
83 Torsion 8 7 6 12 -178.70707 0.00017
84 Torsion 8 7 9 10 179.22829 -0.00011
85 Torsion 8 7 9 17 -0.76334 -0.00012
86 Torsion 9 7 6 12 1.07284 0.00014
87 Torsion 9 10 11 12 0.67361 0.00010
88 Torsion 9 10 11 19 -179.61355 0.00004
89 Torsion 11 10 9 17 179.64277 -0.00004
90 Torsion 12 2 1 13 178.37607 -0.00012
91 Torsion 12 2 3 14 179.43907 -0.00007
92 Torsion 12 6 5 16 -179.53622 0.00007
93 Torsion 12 11 10 18 -179.41507 0.00009
94 Torsion 14 3 4 15 -0.21418 -0.00003
95 Torsion 15 4 5 16 0.16313 0.00001
96 Torsion 17 9 10 18 -0.26905 -0.00002
97 Torsion 18 10 11 19 0.29778 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40985E-07
Largest S eigenvalue : 9.84245E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.10D-07 3.93D-07 8.02D-07 1.85D-06 2.27D-06 3.30D-06 7.99D-06
8.39D-06 9.84D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 11232.6
Time prior to 1st pass: 11232.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8853601670 -3.94D+03 4.94D-05 3.28D-04 11412.2
d= 0,ls=0.0,diis 2 -3034.8853954347 -3.53D-05 1.06D-05 1.51D-05 11591.9
d= 0,ls=0.0,diis 3 -3034.8853935937 1.84D-06 6.45D-06 3.33D-05 11771.6
d= 0,ls=0.0,diis 4 -3034.8853970831 -3.49D-06 1.75D-06 1.32D-06 11950.8
d= 0,ls=0.0,diis 5 -3034.8853972278 -1.45D-07 6.29D-07 2.79D-07 12129.6
Total DFT energy = -3034.885397227768
One electron energy = -6000.554897260137
Coulomb energy = 2219.617536713022
Exchange-Corr. energy = -156.898395292576
Nuclear repulsion energy = 902.950358611923
Numeric. integr. density = 110.000010003334
Total iterative time = 897.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828847D+02
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251650D+01
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051406 8 Br s
209 -0.047529 8 Br s 229 0.026715 8 Br dxx
232 0.026675 8 Br dyy 234 0.026678 8 Br dzz
207 -0.025845 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633377D+01
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998091 8 Br px 213 0.054376 8 Br pz
212 -0.044704 8 Br py
Vector 4 Occ=2.000000D+00 E=-5.633033D+01
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.998588 8 Br pz 211 -0.054868 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633016D+01
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999198 8 Br py 211 0.044049 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917630D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040186 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025484D+01
MO Center= -2.3D+00, 1.5D+00, -8.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452608 2 C s
39 0.046002 2 C s 35 0.039264 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023897D+01
MO Center= 6.0D-01, -9.0D-01, 4.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565287 7 C s 176 0.452531 7 C s
184 0.044346 7 C s 180 0.036452 7 C s
198 -0.029253 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020709D+01
MO Center= -1.0D-01, 3.4D-01, -2.0D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564815 6 C s 147 0.452117 6 C s
151 0.043498 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020130D+01
MO Center= -1.5D+00, 2.8D-01, -7.1D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564742 12 C s 361 0.452052 12 C s
365 0.042891 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019321D+01
MO Center= -6.2D-02, -2.1D+00, -3.8D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564035 9 C s 274 0.451817 9 C s
282 0.041370 9 C s 278 0.039708 9 C s
302 0.035341 10 C s 303 0.028403 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019027D+01
MO Center= -2.2D-01, 2.8D+00, -3.2D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562269 4 C s 89 0.450482 4 C s
59 0.053996 3 C s 97 0.047284 4 C s
60 0.043347 3 C s 93 0.036421 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018915D+01
MO Center= -1.5D+00, -2.1D+00, -9.8D-02, r^2= 9.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555600 10 C s 303 0.445130 10 C s
331 0.097263 11 C s 332 0.077994 11 C s
311 0.050817 10 C s 307 0.036255 10 C s
273 -0.035169 9 C s 274 -0.028062 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018756D+01
MO Center= -1.6D+00, 2.7D+00, -7.2D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562527 3 C s 60 0.450554 3 C s
88 -0.054044 4 C s 89 -0.043210 4 C s
68 0.041736 3 C s 64 0.040821 3 C s
155 0.027189 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018714D+01
MO Center= -2.2D+00, -1.0D+00, -1.1D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556614 11 C s 332 0.445773 11 C s
302 -0.097308 10 C s 303 -0.077864 10 C s
336 0.040990 11 C s 340 0.035562 11 C s
184 0.028113 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017985D+01
MO Center= 5.3D-01, 1.6D+00, -1.6D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564859 5 C s 118 0.452348 5 C s
122 0.043161 5 C s 126 0.031286 5 C s
184 0.030092 7 C s 39 0.029478 2 C s
157 0.028533 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701264D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943135 8 Br s 208 0.063576 8 Br s
209 -0.025658 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530106D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.028352 8 Br px 217 0.108349 8 Br px
216 0.055808 8 Br pz 210 -0.053281 8 Br s
189 0.044477 7 C px 215 -0.044327 8 Br py
256 -0.038456 8 Br fxyy 258 -0.038527 8 Br fxzz
253 -0.036263 8 Br fxxx 223 0.034017 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518981D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.005913 8 Br pz 219 0.065235 8 Br pz
214 -0.055145 8 Br px 222 0.035960 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.518573D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013214 8 Br py 218 0.077398 8 Br py
214 0.042877 8 Br px 221 0.032171 8 Br py
259 -0.028188 8 Br fyyy 261 -0.028143 8 Br fyzz
254 -0.026705 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645083D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.959579 8 Br dxx 234 -0.492602 8 Br dzz
232 -0.467415 8 Br dyy 231 0.157251 8 Br dxz
230 -0.114265 8 Br dxy 235 0.082604 8 Br dxx
240 -0.044761 8 Br dzz 238 -0.042616 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641916D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.663058 8 Br dxz 237 0.143787 8 Br dxz
229 -0.090951 8 Br dxx 234 0.090223 8 Br dzz
233 -0.072755 8 Br dyz
Vector 23 Occ=2.000000D+00 E=-2.641613D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.666411 8 Br dxy 236 0.144519 8 Br dxy
233 0.089443 8 Br dyz 232 -0.069245 8 Br dyy
229 0.065279 8 Br dxx 231 0.030074 8 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.632708D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.839092 8 Br dyy 234 -0.823163 8 Br dzz
233 -0.171176 8 Br dyz 230 0.082628 8 Br dxy
231 0.080308 8 Br dxz 238 0.071748 8 Br dyy
240 -0.070226 8 Br dzz
Vector 25 Occ=2.000000D+00 E=-2.632706D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.662494 8 Br dyz 239 0.141842 8 Br dyz
232 0.088616 8 Br dyy 230 -0.082450 8 Br dxy
234 -0.082640 8 Br dzz 231 0.079998 8 Br dxz
Vector 26 Occ=2.000000D+00 E=-1.082269D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506253 1 O s 10 0.357639 1 O s
2 -0.172261 1 O s 35 0.138962 2 C s
39 0.125870 2 C s 1 -0.111638 1 O s
155 0.101072 6 C s 389 0.088529 13 H s
40 0.088067 2 C px 68 -0.082925 3 C s
Vector 27 Occ=2.000000D+00 E=-8.950391D-01
MO Center= -5.4D-01, -4.7D-02, -3.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.235855 6 C s 365 0.205178 12 C s
180 0.199964 7 C s 278 0.154313 9 C s
336 0.141108 11 C s 122 0.133630 5 C s
307 0.131057 10 C s 207 0.115695 8 Br s
35 0.103258 2 C s 93 0.103742 4 C s
Vector 28 Occ=2.000000D+00 E=-8.439705D-01
MO Center= -4.8D-01, 6.4D-01, -3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.209935 4 C s 64 0.208272 3 C s
278 -0.182917 9 C s 180 -0.177441 7 C s
207 -0.173079 8 Br s 35 0.164605 2 C s
122 0.146584 5 C s 307 -0.133103 10 C s
209 -0.123919 8 Br s 68 0.087770 3 C s
Vector 29 Occ=2.000000D+00 E=-8.143688D-01
MO Center= 9.7D-02, -6.4D-01, -9.8D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360144 8 Br s 209 0.259674 8 Br s
336 -0.229435 11 C s 307 -0.177350 10 C s
365 -0.160869 12 C s 180 0.147122 7 C s
208 0.135049 8 Br s 122 0.124919 5 C s
340 -0.086037 11 C s 332 0.085220 11 C s
Vector 30 Occ=2.000000D+00 E=-7.624898D-01
MO Center= -8.4D-01, 1.9D-01, -5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227618 12 C s 278 -0.222234 9 C s
93 -0.204965 4 C s 307 -0.202066 10 C s
64 -0.180994 3 C s 151 0.159875 6 C s
207 0.104988 8 Br s 282 -0.085390 9 C s
361 -0.084442 12 C s 274 0.082852 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601777D-01
MO Center= -1.5D-01, 7.8D-01, -1.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.318980 8 Br s 35 0.225627 2 C s
122 -0.221219 5 C s 209 0.219116 8 Br s
151 -0.212132 6 C s 64 0.176129 3 C s
208 0.125384 8 Br s 6 -0.104389 1 O s
126 -0.085290 5 C s 118 0.081855 5 C s
Vector 32 Occ=2.000000D+00 E=-7.222790D-01
MO Center= -3.9D-01, -2.2D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265785 8 Br s 336 0.232127 11 C s
209 0.190224 8 Br s 180 -0.178208 7 C s
278 -0.168532 9 C s 122 0.156548 5 C s
35 -0.145591 2 C s 93 0.138908 4 C s
307 0.130965 10 C s 208 0.104837 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.527902D-01
MO Center= -1.3D+00, 7.6D-01, -6.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211533 3 C s 278 -0.187344 9 C s
122 -0.157536 5 C s 35 -0.146464 2 C s
68 0.125468 3 C s 151 0.119906 6 C s
7 -0.113918 1 O px 37 0.111559 2 C py
336 0.108567 11 C s 8 0.094847 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359285D-01
MO Center= -8.3D-01, 3.5D-01, -5.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233120 4 C s 307 -0.230705 10 C s
35 -0.122461 2 C s 180 0.116753 7 C s
151 -0.114295 6 C s 365 0.114359 12 C s
122 -0.109143 5 C s 338 0.096833 11 C py
124 0.095053 5 C py 336 0.091564 11 C s
Vector 35 Occ=2.000000D+00 E=-6.059615D-01
MO Center= -1.4D+00, 3.7D-01, -6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184168 7 C s 365 -0.182355 12 C s
7 0.171240 1 O px 207 -0.137710 8 Br s
152 0.134368 6 C px 336 0.132212 11 C s
11 0.127932 1 O px 3 0.117236 1 O px
36 -0.110561 2 C px 278 -0.097126 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593561D-01
MO Center= -1.2D+00, 5.3D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162897 11 C s 122 0.148709 5 C s
307 -0.137341 10 C s 93 -0.127701 4 C s
7 -0.120073 1 O px 8 0.110224 1 O py
182 -0.109547 7 C py 151 -0.107158 6 C s
279 0.105277 9 C px 390 0.093268 13 H s
Vector 37 Occ=2.000000D+00 E=-5.263142D-01
MO Center= -1.1D+00, 2.0D-01, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.122409 11 C px 65 0.117386 3 C px
367 0.114753 12 C py 450 0.101315 19 H s
94 -0.100376 4 C px 308 -0.099226 10 C px
180 0.098515 7 C s 207 -0.090358 8 Br s
420 -0.090176 16 H s 333 -0.088723 11 C px
Vector 38 Occ=2.000000D+00 E=-5.200373D-01
MO Center= -9.3D-01, 5.7D-01, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153656 3 C py 280 -0.135656 9 C py
400 0.133283 14 H s 35 -0.128169 2 C s
124 -0.121718 5 C py 180 -0.118537 7 C s
430 0.111640 17 H s 62 0.110255 3 C py
338 0.109576 11 C py 64 0.107844 3 C s
Vector 39 Occ=2.000000D+00 E=-4.924311D-01
MO Center= -7.6D-01, 7.1D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140333 5 C px 7 -0.119061 1 O px
36 0.112711 2 C px 153 -0.113004 6 C py
309 -0.106414 10 C py 95 0.100969 4 C py
119 0.100881 5 C px 182 0.101377 7 C py
420 0.098520 16 H s 366 -0.096563 12 C px
Vector 40 Occ=2.000000D+00 E=-4.689115D-01
MO Center= -1.1D+00, 1.1D-01, -6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140069 9 C px 308 -0.135058 10 C px
366 0.133124 12 C px 94 0.125919 4 C px
152 -0.125710 6 C px 65 -0.105377 3 C px
7 0.104208 1 O px 275 0.097949 9 C px
304 -0.094005 10 C px 430 0.093849 17 H s
Vector 41 Occ=2.000000D+00 E=-4.484341D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156051 7 C py 66 -0.139633 3 C py
280 -0.139408 9 C py 367 -0.121561 12 C py
37 0.116640 2 C py 338 0.112933 11 C py
178 0.111506 7 C py 400 -0.110137 14 H s
62 -0.098938 3 C py 276 -0.098719 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360337D-01
MO Center= -2.1D+00, 1.1D+00, -8.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.240111 1 O pz 13 0.209661 1 O pz
38 0.194973 2 C pz 5 0.164126 1 O pz
368 0.135441 12 C pz 34 0.126681 2 C pz
42 0.107836 2 C pz 67 0.101859 3 C pz
154 0.100508 6 C pz 364 0.085721 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.284522D-01
MO Center= -5.3D-01, -5.1D-01, -3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191797 11 C px 181 0.175362 7 C px
220 -0.173352 8 Br px 217 -0.157386 8 Br px
450 -0.137090 19 H s 333 0.133295 11 C px
177 0.116278 7 C px 449 -0.115399 19 H s
184 0.106074 7 C s 207 -0.105203 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.217870D-01
MO Center= -9.0D-01, 8.2D-01, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195978 4 C py 309 0.160376 10 C py
124 -0.155363 5 C py 91 0.138165 4 C py
410 0.121255 15 H s 99 0.118732 4 C py
305 0.112503 10 C py 120 -0.111272 5 C py
409 0.107042 15 H s 440 -0.107239 18 H s
Vector 45 Occ=2.000000D+00 E=-4.065963D-01
MO Center= -1.3D+00, 3.2D-01, -6.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181138 1 O py 10 -0.161344 1 O s
12 0.143376 1 O py 123 -0.141330 5 C px
4 0.127269 1 O py 6 -0.123890 1 O s
280 0.119950 9 C py 430 -0.112871 17 H s
420 -0.100815 16 H s 119 -0.099720 5 C px
Vector 46 Occ=2.000000D+00 E=-3.928777D-01
MO Center= -9.5D-01, -9.7D-02, -5.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217604 1 O pz 13 0.191992 1 O pz
183 -0.175026 7 C pz 5 0.148689 1 O pz
154 -0.141026 6 C pz 281 -0.130792 9 C pz
179 -0.112106 7 C pz 187 -0.111380 7 C pz
219 -0.100650 8 Br pz 310 -0.098337 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.876359D-01
MO Center= -8.2D-01, 7.2D-01, -3.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.170111 4 C px 65 0.164252 3 C px
8 0.143601 1 O py 12 0.120020 1 O py
90 -0.117954 4 C px 61 0.116205 3 C px
123 0.112394 5 C px 220 0.111962 8 Br px
181 -0.108142 7 C px 7 0.106751 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596414D-01
MO Center= -8.0D-01, 3.1D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167509 2 C py 41 0.127077 2 C py
153 0.124980 6 C py 182 -0.123381 7 C py
338 0.123565 11 C py 367 -0.121823 12 C py
95 0.119969 4 C py 33 0.116088 2 C py
66 -0.113667 3 C py 124 -0.113541 5 C py
Vector 49 Occ=2.000000D+00 E=-3.509633D-01
MO Center= -5.5D-01, -1.9D-02, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.151194 6 C px 366 -0.138403 12 C px
220 0.136407 8 Br px 337 0.126346 11 C px
217 0.122336 8 Br px 148 0.107095 6 C px
279 0.107499 9 C px 308 -0.105153 10 C px
450 -0.103223 19 H s 362 -0.097282 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392593D-01
MO Center= -7.5D-01, 1.1D+00, -4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192148 4 C pz 9 -0.167845 1 O pz
125 0.163158 5 C pz 13 -0.154389 1 O pz
67 0.141322 3 C pz 100 0.140047 4 C pz
92 0.124884 4 C pz 129 0.116305 5 C pz
5 -0.115087 1 O pz 281 -0.115000 9 C pz
Vector 51 Occ=2.000000D+00 E=-3.216614D-01
MO Center= 2.9D-01, -8.1D-01, 2.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.296516 8 Br pz 222 0.227866 8 Br pz
339 -0.172840 11 C pz 225 0.167380 8 Br pz
310 -0.138255 10 C pz 343 -0.128695 11 C pz
368 -0.121440 12 C pz 335 -0.113304 11 C pz
314 -0.104752 10 C pz 183 0.103084 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927832D-01
MO Center= 2.3D+00, -8.7D-01, 9.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417110 8 Br py 221 0.342537 8 Br py
224 0.269838 8 Br py 215 -0.095027 8 Br py
186 -0.076461 7 C py 199 0.061224 7 C dxy
264 0.060504 8 Br fxxy 279 0.058701 9 C px
123 -0.058123 5 C px 269 0.058335 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.661548D-01
MO Center= -6.5D-02, 2.9D-01, -9.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.254769 8 Br pz 222 0.194673 8 Br pz
225 0.175990 8 Br pz 154 -0.173870 6 C pz
67 0.152089 3 C pz 9 -0.143010 1 O pz
13 -0.135816 1 O pz 158 -0.129997 6 C pz
71 0.125852 3 C pz 183 -0.114320 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639324D-01
MO Center= -6.9D-01, -3.2D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.209294 12 C pz 281 0.193136 9 C pz
372 -0.163560 12 C pz 285 0.161429 9 C pz
96 0.148703 4 C pz 310 0.136114 10 C pz
364 -0.136651 12 C pz 277 0.127702 9 C pz
154 -0.125560 6 C pz 100 0.121615 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.198427D-01
MO Center= -8.0D-01, 5.7D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180404 5 C pz 129 0.166603 5 C pz
38 -0.163695 2 C pz 183 -0.153672 7 C pz
42 -0.149915 2 C pz 339 0.140955 11 C pz
13 0.139166 1 O pz 9 0.137450 1 O pz
67 -0.132960 3 C pz 71 -0.128763 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.742435D-02
MO Center= -8.1D-01, 3.9D-02, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339597 7 C pz 347 0.310532 11 C pz
187 0.262219 7 C pz 343 0.246660 11 C pz
42 -0.243560 2 C pz 289 -0.209078 9 C pz
183 0.202393 7 C pz 129 -0.193589 5 C pz
339 0.188151 11 C pz 133 -0.186547 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.473026D-02
MO Center= -8.2D-01, 3.3D-01, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.419118 12 C pz 162 -0.379308 6 C pz
104 0.355089 4 C pz 75 -0.345289 3 C pz
318 -0.316641 10 C pz 289 0.296080 9 C pz
100 0.255300 4 C pz 314 -0.252120 10 C pz
158 -0.249498 6 C pz 372 0.243733 12 C pz
Vector 58 Occ=0.000000D+00 E=-1.989381D-02
MO Center= -2.9D+00, 2.1D+00, -8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.701127 14 H s 74 -1.137919 3 C py
392 1.014857 13 H s 452 0.778707 19 H s
44 0.741185 2 C px 160 0.714386 6 C px
159 -0.702984 6 C s 374 -0.627738 12 C px
344 -0.603425 11 C s 43 -0.583467 2 C s
Vector 59 Occ=0.000000D+00 E=-1.342181D-02
MO Center= 1.3D+00, 4.0D-02, 5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.762220 8 Br s 189 -1.139170 7 C px
402 -1.070897 14 H s 226 -0.861864 8 Br px
422 -0.793190 16 H s 161 0.744450 6 C py
188 -0.695382 7 C s 74 0.655843 3 C py
442 0.628066 18 H s 375 0.601392 12 C py
Vector 60 Occ=0.000000D+00 E=-9.940746D-05
MO Center= -1.2D-01, -2.0D+00, -4.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.557781 7 C px 210 -3.069410 8 Br s
315 -2.478397 10 C s 442 2.387294 18 H s
432 2.167448 17 H s 287 -2.040440 9 C px
317 1.707174 10 C py 422 1.662998 16 H s
72 -1.496888 3 C s 188 1.315241 7 C s
Vector 61 Occ=0.000000D+00 E= 4.166839D-03
MO Center= -9.1D-01, 2.6D+00, -6.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.069088 15 H s 103 -1.883830 4 C py
402 1.465388 14 H s 452 -1.366108 19 H s
44 -1.322840 2 C px 102 -1.304423 4 C px
375 -1.306401 12 C py 442 -1.226181 18 H s
392 -1.007864 13 H s 161 -0.927307 6 C py
Vector 62 Occ=0.000000D+00 E= 1.596055D-02
MO Center= -6.6D-01, 5.7D-01, -4.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.758793 6 C pz 133 0.752504 5 C pz
191 0.643396 7 C pz 46 0.361343 2 C pz
42 0.345222 2 C pz 347 0.338178 11 C pz
104 -0.324827 4 C pz 289 -0.313398 9 C pz
129 0.281621 5 C pz 158 -0.250449 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.121417D-02
MO Center= -7.5D-01, -1.6D+00, -6.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.846071 17 H s 288 2.875402 9 C py
442 -2.712034 18 H s 210 -2.421030 8 Br s
287 -2.320215 9 C px 452 -2.268132 19 H s
412 -2.125630 15 H s 317 -2.089884 10 C py
189 2.064117 7 C px 101 1.924202 4 C s
Vector 64 Occ=0.000000D+00 E= 2.432265D-02
MO Center= -6.1D-01, 9.3D-01, -4.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.753071 16 H s 402 -3.696045 14 H s
131 -3.403215 5 C px 345 3.314072 11 C px
452 3.246518 19 H s 374 -2.285702 12 C px
74 2.176505 3 C py 442 -1.899995 18 H s
73 -1.876242 3 C px 160 1.815817 6 C px
Vector 65 Occ=0.000000D+00 E= 4.063980D-02
MO Center= -5.9D-01, 1.1D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.652978 14 H s 74 -2.663262 3 C py
101 2.375146 4 C s 210 2.256387 8 Br s
412 -1.845500 15 H s 392 -1.762743 13 H s
345 1.420808 11 C px 442 -1.409226 18 H s
44 -1.387206 2 C px 130 1.324868 5 C s
Vector 66 Occ=0.000000D+00 E= 4.232404D-02
MO Center= 2.4D-01, -2.9D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.692566 12 C pz 162 -1.344903 6 C pz
191 1.214296 7 C pz 347 -1.087927 11 C pz
228 -1.000241 8 Br pz 46 -0.879628 2 C pz
289 -0.879295 9 C pz 219 0.524495 8 Br pz
225 0.464573 8 Br pz 318 0.427600 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.842911D-02
MO Center= -4.7D-01, -1.2D+00, -4.7D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.922764 19 H s 210 4.691838 8 Br s
442 4.449389 18 H s 189 -3.227466 7 C px
345 -3.215784 11 C px 130 -3.132216 5 C s
317 3.070838 10 C py 422 3.076014 16 H s
131 -2.913036 5 C px 315 2.686920 10 C s
Vector 68 Occ=0.000000D+00 E= 5.188848D-02
MO Center= 5.1D-01, 7.4D-01, 2.1D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.233619 15 H s 210 4.802254 8 Br s
402 -4.385814 14 H s 189 -4.312033 7 C px
432 3.833782 17 H s 103 -3.638130 4 C py
422 -3.462822 16 H s 74 2.524735 3 C py
442 -2.493164 18 H s 131 2.019865 5 C px
Vector 69 Occ=0.000000D+00 E= 6.323427D-02
MO Center= -1.1D-01, 6.3D-01, -3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.718222 12 C pz 228 1.241996 8 Br pz
347 -1.234879 11 C pz 46 -0.951207 2 C pz
75 -0.800057 3 C pz 318 0.745801 10 C pz
191 -0.721142 7 C pz 104 0.542343 4 C pz
219 -0.483125 8 Br pz 225 -0.470379 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.657234D-02
MO Center= -6.9D-01, 1.3D-01, -6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.434186 10 C pz 104 1.416524 4 C pz
289 -1.315797 9 C pz 191 1.297986 7 C pz
46 1.199622 2 C pz 75 -1.165755 3 C pz
376 -0.490822 12 C pz 228 -0.445743 8 Br pz
162 -0.420574 6 C pz 133 -0.338165 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.912476D-02
MO Center= -7.5D-01, 4.1D-01, -5.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.249736 6 C pz 376 -4.048986 12 C pz
191 -2.697803 7 C pz 46 2.545527 2 C pz
133 -1.854420 5 C pz 347 1.672241 11 C pz
75 -1.661946 3 C pz 289 1.577279 9 C pz
210 0.690178 8 Br s 189 -0.482914 7 C px
Vector 72 Occ=0.000000D+00 E= 7.321516D-02
MO Center= -2.4D-02, 3.2D-01, -2.9D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.275100 8 Br s 189 -5.728540 7 C px
44 4.276935 2 C px 188 -4.257028 7 C s
102 3.357056 4 C px 412 -2.985277 15 H s
315 2.927578 10 C s 373 -2.926057 12 C s
226 -2.750074 8 Br px 130 -2.630387 5 C s
Vector 73 Occ=0.000000D+00 E= 7.829996D-02
MO Center= 9.3D-02, -2.3D-01, -1.6D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.019789 7 C px 315 -5.007379 10 C s
442 4.545235 18 H s 402 -4.010047 14 H s
317 3.773173 10 C py 412 3.724938 15 H s
188 3.498953 7 C s 287 -3.347788 9 C px
74 2.871284 3 C py 373 2.787489 12 C s
Vector 74 Occ=0.000000D+00 E= 8.641252D-02
MO Center= -4.2D-01, 6.5D-01, 1.3D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.300783 10 C s 210 -6.605477 8 Br s
101 -6.493160 4 C s 189 5.925233 7 C px
73 5.023783 3 C px 344 4.337881 11 C s
130 -4.041620 5 C s 422 -3.772585 16 H s
316 2.410061 10 C px 131 2.291059 5 C px
Vector 75 Occ=0.000000D+00 E= 9.062885D-02
MO Center= -2.0D+00, 1.6D+00, -4.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.495184 7 C px 160 -5.426119 6 C px
44 -5.371692 2 C px 374 4.893181 12 C px
210 -4.810312 8 Br s 402 -4.294320 14 H s
74 4.154263 3 C py 161 3.597125 6 C py
422 -3.226804 16 H s 344 3.068548 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003909D-01
MO Center= 2.6D-01, -1.7D-01, -8.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.941611 10 C s 210 -7.987106 8 Br s
130 -7.070923 5 C s 101 -6.519953 4 C s
102 5.011545 4 C px 422 4.810944 16 H s
344 4.179967 11 C s 412 -4.168062 15 H s
373 -3.925964 12 C s 72 3.659918 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041662D-01
MO Center= -3.5D-01, -7.9D-01, -4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.871231 12 C pz 162 3.572716 6 C pz
46 2.841566 2 C pz 347 2.076505 11 C pz
133 -2.063566 5 C pz 75 -1.546612 3 C pz
191 -1.535539 7 C pz 228 1.104249 8 Br pz
318 -1.093611 10 C pz 104 0.925122 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089948D-01
MO Center= -8.9D-01, 4.0D+00, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.532771 15 H s 402 5.722385 14 H s
103 -5.426672 4 C py 74 -4.241278 3 C py
375 -4.039695 12 C py 161 -3.722822 6 C py
102 -3.439127 4 C px 315 -3.191974 10 C s
72 -3.007255 3 C s 44 -2.972388 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111035D-01
MO Center= -1.4D+00, -2.8D+00, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.487079 10 C s 189 8.262324 7 C px
317 6.885150 10 C py 442 6.875350 18 H s
287 -6.209681 9 C px 210 -5.608950 8 Br s
72 -4.609209 3 C s 432 4.475797 17 H s
344 -3.664411 11 C s 346 -3.172547 11 C py
Vector 80 Occ=0.000000D+00 E= 1.115273D-01
MO Center= -2.7D-01, 4.7D-01, 2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.193794 10 C s 189 -3.383152 7 C px
287 3.310072 9 C px 72 2.821434 3 C s
210 2.427541 8 Br s 344 2.216214 11 C s
162 -2.198879 6 C pz 191 2.045657 7 C pz
130 -1.963983 5 C s 101 -1.937993 4 C s
Vector 81 Occ=0.000000D+00 E= 1.156168D-01
MO Center= -2.8D-01, 1.0D-01, 7.6D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.986508 10 C s 101 -14.385551 4 C s
130 -11.216515 5 C s 73 11.138677 3 C px
287 9.094502 9 C px 72 8.915571 3 C s
344 7.991613 11 C s 188 -7.724346 7 C s
210 7.753763 8 Br s 373 -6.918271 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245459D-01
MO Center= -7.6D-01, 2.5D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.893248 12 C pz 104 1.772699 4 C pz
347 1.498084 11 C pz 191 -1.290946 7 C pz
133 -0.783277 5 C pz 75 -0.683427 3 C pz
162 0.672777 6 C pz 228 0.483239 8 Br pz
374 0.441290 12 C px 315 0.394096 10 C s
Vector 83 Occ=0.000000D+00 E= 1.302175D-01
MO Center= -1.6D+00, -1.5D+00, -1.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.015496 17 H s 288 9.159554 9 C py
345 -9.016205 11 C px 452 -8.654435 19 H s
103 5.147775 4 C py 161 4.829664 6 C py
287 -4.192913 9 C px 131 4.086043 5 C px
412 -3.495311 15 H s 130 3.448241 5 C s
Vector 84 Occ=0.000000D+00 E= 1.321306D-01
MO Center= -6.8D-01, 2.9D-01, -8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.435928 4 C pz 75 -2.933511 3 C pz
318 -2.930175 10 C pz 162 2.851245 6 C pz
133 -2.763366 5 C pz 345 -2.512748 11 C px
289 2.210713 9 C pz 376 -2.060610 12 C pz
287 -2.044484 9 C px 288 2.043583 9 C py
Vector 85 Occ=0.000000D+00 E= 1.349783D-01
MO Center= -7.4D-01, -8.5D-01, -5.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.691217 7 C px 210 -5.538479 8 Br s
374 5.489400 12 C px 345 -5.361269 11 C px
160 -4.776171 6 C px 316 4.747337 10 C px
344 4.708218 11 C s 402 4.318795 14 H s
44 -4.199664 2 C px 287 -3.764310 9 C px
Vector 86 Occ=0.000000D+00 E= 1.371102D-01
MO Center= 1.1D-01, 2.1D+00, -9.1D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.197976 16 H s 74 7.924157 3 C py
402 -7.182143 14 H s 131 -6.583889 5 C px
189 -5.024182 7 C px 130 -4.741585 5 C s
374 -4.305755 12 C px 103 -3.945760 4 C py
210 3.555417 8 Br s 101 -3.317617 4 C s
Vector 87 Occ=0.000000D+00 E= 1.505609D-01
MO Center= -1.1D+00, 5.5D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.454680 2 C pz 376 -4.367144 12 C pz
75 -2.882546 3 C pz 289 2.444215 9 C pz
191 -1.856876 7 C pz 162 1.235370 6 C pz
318 -1.137383 10 C pz 133 1.055348 5 C pz
44 -1.008598 2 C px 131 0.943632 5 C px
Vector 88 Occ=0.000000D+00 E= 1.519375D-01
MO Center= -1.1D+00, 1.1D+00, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.815288 8 Br s 44 4.093975 2 C px
432 4.109540 17 H s 412 3.646794 15 H s
422 -3.291040 16 H s 73 -3.217596 3 C px
402 -2.836220 14 H s 103 -2.568360 4 C py
374 -2.344794 12 C px 288 2.184044 9 C py
Vector 89 Occ=0.000000D+00 E= 1.535985D-01
MO Center= 1.0D-01, 1.3D+00, 8.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.479274 10 C s 412 -6.345111 15 H s
130 -5.754989 5 C s 422 5.616942 16 H s
103 5.052081 4 C py 131 -5.000682 5 C px
102 4.732880 4 C px 344 3.611103 11 C s
101 -3.298707 4 C s 72 3.138524 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589578D-01
MO Center= -9.6D-01, -8.6D-01, -9.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.315512 5 C s 315 -10.248810 10 C s
442 -9.964128 18 H s 101 9.165005 4 C s
317 -9.180965 10 C py 432 7.711492 17 H s
422 -7.615941 16 H s 102 -7.567009 4 C px
287 -7.452411 9 C px 452 6.481363 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698483D-01
MO Center= -6.7D-01, 1.2D+00, -3.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.071260 4 C s 422 10.567051 16 H s
103 9.286295 4 C py 131 -8.771771 5 C px
412 -8.406178 15 H s 315 -7.942227 10 C s
345 7.564605 11 C px 74 -7.388519 3 C py
72 -7.350526 3 C s 344 -6.604115 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738091D-01
MO Center= -8.2D-01, -5.3D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.023820 11 C pz 376 -3.611061 12 C pz
210 3.579734 8 Br s 191 2.867471 7 C pz
318 -2.563117 10 C pz 189 -1.984733 7 C px
75 1.339455 3 C pz 374 -1.301397 12 C px
131 -1.206456 5 C px 44 1.168587 2 C px
Vector 93 Occ=0.000000D+00 E= 1.766168D-01
MO Center= -9.6D-02, -9.8D-01, 2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.804840 8 Br s 317 5.040616 10 C py
189 -4.886000 7 C px 288 -4.233633 9 C py
442 3.962566 18 H s 452 -3.968602 19 H s
374 -3.874728 12 C px 345 -3.592805 11 C px
287 -3.371093 9 C px 188 -3.225717 7 C s
Vector 94 Occ=0.000000D+00 E= 1.851293D-01
MO Center= -4.7D-01, 4.8D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.520792 10 C s 101 -14.790714 4 C s
72 12.406827 3 C s 130 -12.339980 5 C s
287 10.575851 9 C px 373 -9.355949 12 C s
188 -8.759071 7 C s 73 8.711426 3 C px
102 8.304652 4 C px 344 7.877899 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863546D-01
MO Center= -9.2D-01, -3.6D-01, -5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.509061 10 C s 288 10.068095 9 C py
161 9.723036 6 C py 346 9.186114 11 C py
188 -8.869292 7 C s 74 -8.509031 3 C py
375 -8.240758 12 C py 317 -8.008507 10 C py
103 7.786239 4 C py 45 6.993704 2 C py
Vector 96 Occ=0.000000D+00 E= 1.931014D-01
MO Center= -1.7D-01, 6.8D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.161624 4 C pz 133 3.998707 5 C pz
75 3.976209 3 C pz 315 -3.659052 10 C s
46 -3.595678 2 C pz 210 -3.203360 8 Br s
189 3.062362 7 C px 289 2.758006 9 C pz
318 -2.596297 10 C pz 162 -2.575650 6 C pz
Vector 97 Occ=0.000000D+00 E= 1.945319D-01
MO Center= -6.6D-01, 9.0D-01, 5.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.083012 8 Br s 189 14.628583 7 C px
44 -11.530902 2 C px 188 7.305658 7 C s
72 -6.803974 3 C s 374 6.121252 12 C px
102 -5.961786 4 C px 130 5.657607 5 C s
74 -5.517367 3 C py 315 -5.472455 10 C s
Vector 98 Occ=0.000000D+00 E= 2.020765D-01
MO Center= -8.5D-01, -5.4D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.813756 7 C pz 289 -4.915108 9 C pz
318 4.295978 10 C pz 46 4.068367 2 C pz
75 -3.055196 3 C pz 347 -2.928792 11 C pz
104 2.665158 4 C pz 133 -2.286361 5 C pz
376 -2.207204 12 C pz 189 1.088959 7 C px
Vector 99 Occ=0.000000D+00 E= 2.088651D-01
MO Center= 3.3D-01, -1.4D-01, 6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.084565 7 C px 315 -13.838801 10 C s
210 -13.495612 8 Br s 188 10.068546 7 C s
130 9.345653 5 C s 373 9.106100 12 C s
72 -8.390849 3 C s 102 -8.225112 4 C px
287 -7.944360 9 C px 101 7.258708 4 C s
Vector 100 Occ=0.000000D+00 E= 2.201777D-01
MO Center= -3.6D-02, 6.6D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 10.848151 8 Br s 162 -8.356845 6 C pz
189 -6.679382 7 C px 376 6.145165 12 C pz
161 -5.183449 6 C py 44 -4.697140 2 C px
73 4.714992 3 C px 103 -4.542753 4 C py
133 4.127814 5 C pz 191 4.096520 7 C pz
Vector 101 Occ=0.000000D+00 E= 2.211300D-01
MO Center= 5.4D-01, 2.9D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 15.310334 6 C pz 376 -11.029250 12 C pz
191 -8.985405 7 C pz 133 -7.057693 5 C pz
210 5.769086 8 Br s 347 4.291094 11 C pz
289 4.232305 9 C pz 104 3.679559 4 C pz
73 3.660059 3 C px 46 3.431240 2 C pz
Vector 102 Occ=0.000000D+00 E= 2.250076D-01
MO Center= 8.9D-02, 2.5D-01, -8.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.602369 10 C s 101 -22.028472 4 C s
130 -19.632333 5 C s 72 16.367178 3 C s
344 16.422528 11 C s 287 12.926785 9 C px
190 10.199335 7 C py 73 10.060988 3 C px
346 9.895959 11 C py 373 -9.588893 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267916D-01
MO Center= 1.7D-01, 2.1D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.849604 6 C pz 376 -8.759414 12 C pz
191 -6.125897 7 C pz 315 5.866381 10 C s
101 -4.080548 4 C s 347 3.711298 11 C pz
130 -3.563276 5 C s 72 2.912494 3 C s
344 2.592177 11 C s 287 2.175469 9 C px
Vector 104 Occ=0.000000D+00 E= 2.325247D-01
MO Center= -4.5D-01, 3.2D-02, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.015641 10 C s 101 -26.507249 4 C s
130 -22.912485 5 C s 72 19.111749 3 C s
190 14.873708 7 C py 344 14.853813 11 C s
73 13.500134 3 C px 373 -13.450160 12 C s
287 13.129157 9 C px 188 -11.507628 7 C s
Vector 105 Occ=0.000000D+00 E= 2.370686D-01
MO Center= -3.8D-01, 9.0D-02, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.603607 10 C s 374 9.699047 12 C px
101 -9.087515 4 C s 160 -8.156039 6 C px
344 7.562862 11 C s 131 6.660551 5 C px
73 6.618613 3 C px 189 6.526529 7 C px
159 5.551292 6 C s 287 4.796048 9 C px
Vector 106 Occ=0.000000D+00 E= 2.423361D-01
MO Center= -6.3D-01, 7.6D-01, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.241555 10 C s 101 17.089836 4 C s
189 -14.975900 7 C px 130 12.609591 5 C s
210 9.264067 8 Br s 375 -8.907808 12 C py
344 -8.738749 11 C s 72 -6.411534 3 C s
316 -6.417521 10 C px 73 -5.885199 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449079D-01
MO Center= -1.2D+00, -5.9D-01, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.311490 7 C px 315 -8.453835 10 C s
317 7.761028 10 C py 375 7.235945 12 C py
287 -6.930181 9 C px 346 -5.855604 11 C py
345 5.711665 11 C px 422 -5.310080 16 H s
130 5.224899 5 C s 210 -5.240577 8 Br s
Vector 108 Occ=0.000000D+00 E= 2.580457D-01
MO Center= -9.3D-01, 6.3D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 23.601071 10 C s 101 -15.443832 4 C s
161 13.827920 6 C py 188 -9.969461 7 C s
130 -9.798669 5 C s 72 9.708461 3 C s
344 9.240490 11 C s 288 9.185125 9 C py
373 -7.871747 12 C s 210 6.925982 8 Br s
Vector 109 Occ=0.000000D+00 E= 2.614817D-01
MO Center= -6.0D-01, 3.3D-01, -5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.995540 10 C s 189 -16.653625 7 C px
130 -15.839666 5 C s 72 14.441985 3 C s
101 -14.079304 4 C s 287 14.045361 9 C px
160 12.071527 6 C px 373 -12.026306 12 C s
73 9.811400 3 C px 188 -9.379514 7 C s
Vector 110 Occ=0.000000D+00 E= 2.639979D-01
MO Center= 4.5D-01, -5.6D-02, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.765727 10 C s 130 -9.534959 5 C s
189 -9.408498 7 C px 160 8.325460 6 C px
72 8.235766 3 C s 287 8.136563 9 C px
101 -7.615988 4 C s 373 -6.839173 12 C s
374 -6.767008 12 C px 73 6.046323 3 C px
Vector 111 Occ=0.000000D+00 E= 2.771674D-01
MO Center= -2.6D-01, -1.5D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.400009 10 C s 344 15.734065 11 C s
101 -15.060008 4 C s 161 14.970824 6 C py
287 12.658996 9 C px 45 12.073443 2 C py
346 11.535826 11 C py 188 -10.994235 7 C s
73 10.917562 3 C px 131 10.799314 5 C px
Vector 112 Occ=0.000000D+00 E= 2.824391D-01
MO Center= -1.7D+00, 7.6D-01, -9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.720264 2 C pz 376 -6.576459 12 C pz
75 -3.101780 3 C pz 374 2.565308 12 C px
17 -2.419578 1 O pz 44 -2.417375 2 C px
347 2.277442 11 C pz 73 2.197958 3 C px
160 -2.171362 6 C px 189 2.043173 7 C px
Vector 113 Occ=0.000000D+00 E= 2.837234D-01
MO Center= -1.4D+00, 8.3D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -9.942809 12 C px 44 9.271982 2 C px
189 -8.974676 7 C px 160 8.882365 6 C px
73 -8.341612 3 C px 101 5.707844 4 C s
39 5.676000 2 C s 315 -4.839056 10 C s
132 -4.120589 5 C py 286 4.097235 9 C s
Vector 114 Occ=0.000000D+00 E= 2.916662D-01
MO Center= -1.3D+00, -5.4D-02, -6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.086177 4 C s 315 -16.341428 10 C s
130 11.437551 5 C s 344 -10.854303 11 C s
189 -10.688066 7 C px 74 -10.118504 3 C py
103 10.115816 4 C py 72 -9.494807 3 C s
316 -8.444488 10 C px 73 -7.517225 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978225D-01
MO Center= -4.0D-01, 7.6D-01, -1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.555911 10 C s 101 -15.625899 4 C s
130 -15.227255 5 C s 375 10.281957 12 C py
102 10.169474 4 C px 73 8.844169 3 C px
344 8.840706 11 C s 190 8.599090 7 C py
374 7.247721 12 C px 72 7.193900 3 C s
Vector 116 Occ=0.000000D+00 E= 3.029582D-01
MO Center= -4.2D-01, -1.4D-01, -2.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.148801 2 C px 375 9.641308 12 C py
189 -9.347533 7 C px 345 -8.344986 11 C px
160 8.024594 6 C px 374 -8.000582 12 C px
102 7.811979 4 C px 315 7.697559 10 C s
103 7.523929 4 C py 130 -7.388511 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152461D-01
MO Center= 5.1D-01, -3.4D-02, -1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.794206 10 C s 130 -20.589427 5 C s
287 18.386297 9 C px 72 16.975935 3 C s
101 -16.082904 4 C s 102 15.407831 4 C px
373 -13.796875 12 C s 188 -12.923977 7 C s
189 -11.167615 7 C px 190 11.211427 7 C py
Vector 118 Occ=0.000000D+00 E= 3.153115D-01
MO Center= -8.2D-01, 6.9D-01, -2.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 13.795558 3 C py 317 10.267856 10 C py
131 -9.747322 5 C px 288 -9.340454 9 C py
375 8.924572 12 C py 402 -7.888593 14 H s
345 7.187475 11 C px 101 -6.655436 4 C s
422 6.544309 16 H s 432 -6.416160 17 H s
Vector 119 Occ=0.000000D+00 E= 3.241977D-01
MO Center= -1.5D+00, -6.3D-01, -9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.270408 10 C s 101 -18.026202 4 C s
130 -15.318806 5 C s 317 14.866028 10 C py
344 14.599370 11 C s 73 14.504976 3 C px
316 13.185429 10 C px 442 11.688689 18 H s
374 10.489549 12 C px 45 10.231762 2 C py
Vector 120 Occ=0.000000D+00 E= 3.265832D-01
MO Center= -1.2D+00, 1.7D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.801613 4 C s 210 -8.786683 8 Br s
14 -7.601302 1 O s 103 7.581948 4 C py
130 7.312204 5 C s 317 -7.004486 10 C py
190 -6.591564 7 C py 72 -6.535682 3 C s
74 -6.409187 3 C py 288 6.103885 9 C py
Vector 121 Occ=0.000000D+00 E= 3.291973D-01
MO Center= 1.1D+00, -6.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.228570 8 Br pz 191 -3.985781 7 C pz
101 3.698335 4 C s 315 -3.235266 10 C s
130 3.146804 5 C s 219 2.964614 8 Br pz
317 -2.841855 10 C py 46 -2.648222 2 C pz
190 -2.369158 7 C py 162 2.338403 6 C pz
Vector 122 Occ=0.000000D+00 E= 3.399151D-01
MO Center= -1.3D-01, 6.6D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.886699 6 C py 190 -8.980618 7 C py
103 8.064174 4 C py 288 7.914194 9 C py
130 6.905684 5 C s 101 6.627515 4 C s
132 -6.423771 5 C py 282 -6.397146 9 C s
72 -5.977285 3 C s 432 5.456161 17 H s
Vector 123 Occ=0.000000D+00 E= 3.487407D-01
MO Center= 4.8D-01, -4.2D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.822458 7 C px 374 7.563398 12 C px
160 -7.513569 6 C px 184 -5.949075 7 C s
344 5.017007 11 C s 159 4.695148 6 C s
188 4.676200 7 C s 210 -4.582178 8 Br s
14 -4.436302 1 O s 44 -4.433651 2 C px
Vector 124 Occ=0.000000D+00 E= 3.612905D-01
MO Center= -2.3D-01, 4.9D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.529179 7 C px 317 8.554981 10 C py
375 8.555069 12 C py 14 -7.832295 1 O s
188 7.604129 7 C s 346 -7.434914 11 C py
422 -7.342144 16 H s 126 7.140291 5 C s
131 6.781914 5 C px 160 -6.743399 6 C px
Vector 125 Occ=0.000000D+00 E= 3.654192D-01
MO Center= -6.7D-01, 2.3D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.327905 10 C s 131 -6.447476 5 C px
422 6.213660 16 H s 374 5.430926 12 C px
375 -5.444131 12 C py 344 5.192804 11 C s
45 4.801330 2 C py 161 4.786700 6 C py
44 -4.567904 2 C px 189 4.236514 7 C px
Vector 126 Occ=0.000000D+00 E= 3.781943D-01
MO Center= -1.1D+00, 3.6D-01, -7.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.464412 8 Br s 189 14.234329 7 C px
103 10.900125 4 C py 14 9.829875 1 O s
101 9.458017 4 C s 375 -9.360546 12 C py
315 -7.974397 10 C s 130 7.653053 5 C s
44 7.597911 2 C px 345 7.586733 11 C px
Vector 127 Occ=0.000000D+00 E= 3.939208D-01
MO Center= -7.2D-01, -2.9D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.139301 7 C px 210 -19.818045 8 Br s
374 10.338313 12 C px 44 -9.698878 2 C px
160 -8.615794 6 C px 188 8.292476 7 C s
102 -7.481413 4 C px 72 -7.075733 3 C s
311 -6.848108 10 C s 16 -5.528770 1 O py
Vector 128 Occ=0.000000D+00 E= 4.100158D-01
MO Center= -4.9D-01, 5.1D-01, -3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.179233 7 C px 44 -8.906073 2 C px
210 -8.054836 8 Br s 374 7.806905 12 C px
160 -7.576164 6 C px 14 -5.528172 1 O s
373 4.320576 12 C s 188 4.075731 7 C s
159 3.817542 6 C s 131 3.588300 5 C px
Vector 129 Occ=0.000000D+00 E= 4.251075D-01
MO Center= -6.3D-01, -6.2D-01, -4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.397538 12 C px 155 7.674958 6 C s
160 7.491611 6 C px 131 -6.029081 5 C px
344 -5.813454 11 C s 369 5.836564 12 C s
14 -5.484096 1 O s 345 5.172184 11 C px
375 4.679518 12 C py 422 4.300092 16 H s
Vector 130 Occ=0.000000D+00 E= 4.305937D-01
MO Center= -7.1D-01, 1.0D+00, -4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.950767 10 C s 101 -12.980796 4 C s
130 -9.518694 5 C s 72 8.710508 3 C s
375 8.716395 12 C py 344 8.366633 11 C s
155 -7.282214 6 C s 102 6.579283 4 C px
190 6.554020 7 C py 316 6.441967 10 C px
Vector 131 Occ=0.000000D+00 E= 4.338035D-01
MO Center= -6.8D-01, -1.9D-01, -5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.989533 8 Br s 288 -6.727009 9 C py
315 -6.519394 10 C s 14 -5.117325 1 O s
97 5.124530 4 C s 161 -4.742572 6 C py
189 -4.741654 7 C px 391 4.707740 13 H s
282 4.540184 9 C s 346 -4.231242 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480549D-01
MO Center= -9.2D-02, 6.0D-01, -1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.825357 8 Br s 189 -13.914554 7 C px
188 -8.222411 7 C s 155 6.944493 6 C s
374 -6.269982 12 C px 72 5.736697 3 C s
373 -5.649713 12 C s 315 5.495509 10 C s
44 4.943457 2 C px 68 -4.933953 3 C s
Vector 133 Occ=0.000000D+00 E= 4.646570D-01
MO Center= -9.0D-01, 9.0D-01, -8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.087280 2 C px 39 -7.696150 2 C s
14 6.615187 1 O s 315 -5.421323 10 C s
73 -5.236279 3 C px 184 5.132737 7 C s
131 -4.939289 5 C px 189 4.722609 7 C px
374 -4.718457 12 C px 287 -4.212152 9 C px
Vector 134 Occ=0.000000D+00 E= 4.722747D-01
MO Center= -3.9D-01, 4.9D-01, -8.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.558851 6 C px 369 3.336650 12 C s
374 -2.890136 12 C px 191 -2.705425 7 C pz
162 2.675450 6 C pz 189 -2.199143 7 C px
223 1.947790 8 Br px 210 -1.893283 8 Br s
161 -1.801199 6 C py 14 -1.774420 1 O s
Vector 135 Occ=0.000000D+00 E= 4.741235D-01
MO Center= -5.9D-01, -2.2D-01, -2.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.380607 12 C s 160 8.108484 6 C px
189 -5.821000 7 C px 287 5.492383 9 C px
68 5.114414 3 C s 282 -5.127900 9 C s
315 4.900014 10 C s 131 -4.703466 5 C px
374 -4.701564 12 C px 74 -4.358926 3 C py
Vector 136 Occ=0.000000D+00 E= 4.753647D-01
MO Center= -1.1D+00, 8.8D-02, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.578873 10 C s 374 7.425474 12 C px
344 7.261074 11 C s 101 -6.964440 4 C s
160 -6.019918 6 C px 155 -5.947711 6 C s
161 5.924981 6 C py 73 5.763818 3 C px
45 4.899282 2 C py 130 -4.823439 5 C s
Vector 137 Occ=0.000000D+00 E= 4.851921D-01
MO Center= -7.8D-01, 1.1D+00, -6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.335254 10 C s 130 -9.773228 5 C s
160 9.531238 6 C px 72 9.043097 3 C s
44 8.265964 2 C px 101 -7.711172 4 C s
287 7.392648 9 C px 374 -7.386835 12 C px
210 -7.033981 8 Br s 190 6.197957 7 C py
Vector 138 Occ=0.000000D+00 E= 4.912774D-01
MO Center= -1.2D-01, -3.0D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.460342 7 C px 210 -17.280081 8 Br s
344 6.339489 11 C s 188 6.107619 7 C s
422 -5.963741 16 H s 282 5.571647 9 C s
160 -5.410326 6 C px 223 5.121676 8 Br px
288 5.089135 9 C py 340 -5.040766 11 C s
Vector 139 Occ=0.000000D+00 E= 4.979720D-01
MO Center= -1.1D+00, 4.1D-02, -5.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.602437 11 C s 39 -5.903481 2 C s
184 -5.413240 7 C s 126 5.258970 5 C s
311 -4.556013 10 C s 101 3.341682 4 C s
103 3.310527 4 C py 282 3.308616 9 C s
315 -3.314387 10 C s 313 -3.292810 10 C py
Vector 140 Occ=0.000000D+00 E= 4.993428D-01
MO Center= -1.0D+00, 7.4D-02, -1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.751961 11 C s 39 -2.880232 2 C s
315 -2.696703 10 C s 311 -2.523565 10 C s
126 2.338233 5 C s 101 2.202793 4 C s
287 -1.997324 9 C px 72 -1.874757 3 C s
74 -1.833296 3 C py 184 -1.828211 7 C s
Vector 141 Occ=0.000000D+00 E= 5.052020D-01
MO Center= -5.8D-01, 1.3D+00, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.235415 5 C s 315 -8.580590 10 C s
97 -5.886325 4 C s 184 -5.661984 7 C s
101 5.346267 4 C s 161 -5.052305 6 C py
422 5.053362 16 H s 14 -4.933365 1 O s
103 4.540730 4 C py 288 -4.180163 9 C py
Vector 142 Occ=0.000000D+00 E= 5.251559D-01
MO Center= -1.2D+00, 2.0D+00, -5.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.985969 3 C pz 191 0.819667 7 C pz
75 -0.768949 3 C pz 162 -0.711116 6 C pz
100 0.637077 4 C pz 67 -0.598637 3 C pz
315 -0.568804 10 C s 101 0.555822 4 C s
376 -0.525493 12 C pz 374 -0.494482 12 C px
Vector 143 Occ=0.000000D+00 E= 5.319783D-01
MO Center= -6.3D-01, -1.6D+00, -6.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.679901 12 C pz 162 -1.317970 6 C pz
46 -1.235655 2 C pz 315 1.138698 10 C s
314 -0.909544 10 C pz 285 -0.878486 9 C pz
318 0.823140 10 C pz 347 -0.763747 11 C pz
75 0.753424 3 C pz 101 -0.724159 4 C s
Vector 144 Occ=0.000000D+00 E= 5.366910D-01
MO Center= -1.2D+00, 2.7D-01, -7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -7.669053 10 C s 282 7.266084 9 C s
126 6.787434 5 C s 97 -6.584951 4 C s
157 -5.472929 6 C py 371 5.446719 12 C py
422 5.196302 16 H s 131 -5.003512 5 C px
68 4.715638 3 C s 184 -4.498719 7 C s
Vector 145 Occ=0.000000D+00 E= 5.435125D-01
MO Center= -1.3D+00, 3.5D-01, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.411370 10 C s 101 -13.576166 4 C s
130 -12.327885 5 C s 72 8.667238 3 C s
73 7.818059 3 C px 340 7.627598 11 C s
311 -7.356041 10 C s 373 -7.309495 12 C s
287 6.399389 9 C px 344 6.400507 11 C s
Vector 146 Occ=0.000000D+00 E= 5.445108D-01
MO Center= -8.7D-01, 1.1D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.549583 10 C s 101 -6.437977 4 C s
130 -6.310172 5 C s 311 -4.770997 10 C s
340 4.757235 11 C s 72 4.187282 3 C s
73 4.002547 3 C px 373 -3.906964 12 C s
188 -3.309050 7 C s 282 3.200366 9 C s
Vector 147 Occ=0.000000D+00 E= 5.557037D-01
MO Center= -9.2D-01, 4.0D-01, -6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.378626 10 C s 39 6.789817 2 C s
156 6.183465 6 C px 370 6.157296 12 C px
210 5.317380 8 Br s 186 -5.026670 7 C py
41 -4.923092 2 C py 101 -4.916380 4 C s
130 -4.784929 5 C s 282 -4.418732 9 C s
Vector 148 Occ=0.000000D+00 E= 5.628736D-01
MO Center= -8.5D-01, 9.3D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.659759 7 C px 97 -9.330934 4 C s
68 8.968578 3 C s 340 8.872939 11 C s
160 8.671792 6 C px 374 -8.077751 12 C px
126 7.087035 5 C s 344 -5.547814 11 C s
131 -5.424959 5 C px 210 4.711127 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.653689D-01
MO Center= -7.4D-01, 1.5D+00, 4.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.115264 12 C pz 162 3.924197 6 C pz
191 -2.797853 7 C pz 68 2.640203 3 C s
374 -2.453026 12 C px 189 -2.436143 7 C px
160 2.404748 6 C px 46 2.319495 2 C pz
97 -2.208843 4 C s 344 -2.133598 11 C s
Vector 150 Occ=0.000000D+00 E= 5.867277D-01
MO Center= -7.0D-01, -4.6D-01, -7.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -4.232559 10 C s 39 4.067058 2 C s
101 2.558709 4 C s 344 -2.378676 11 C s
130 2.150221 5 C s 191 -2.069702 7 C pz
189 -2.012740 7 C px 184 2.001801 7 C s
14 -1.908384 1 O s 374 -1.805540 12 C px
Vector 151 Occ=0.000000D+00 E= 5.906017D-01
MO Center= -5.3D-01, 1.6D-01, 4.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.100296 10 C s 189 11.094738 7 C px
344 9.092602 11 C s 374 8.241389 12 C px
101 -8.040146 4 C s 39 -7.822167 2 C s
160 -6.852752 6 C px 210 -6.641494 8 Br s
161 6.257178 6 C py 14 5.906357 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952923D-01
MO Center= -7.0D-01, 5.1D-01, -9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -2.327559 10 C s 101 2.278818 4 C s
374 -1.958286 12 C px 376 -1.893863 12 C pz
160 1.603765 6 C px 344 -1.582446 11 C s
162 1.497573 6 C pz 46 1.316988 2 C pz
130 1.296845 5 C s 282 -1.255748 9 C s
Vector 153 Occ=0.000000D+00 E= 5.979762D-01
MO Center= -7.8D-01, 3.8D-01, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.592544 4 C s 315 -6.291691 10 C s
130 5.832434 5 C s 210 -5.596510 8 Br s
374 -5.267415 12 C px 68 -5.212134 3 C s
73 -5.192611 3 C px 157 -5.090836 6 C py
282 -5.114491 9 C s 44 4.931798 2 C px
Vector 154 Occ=0.000000D+00 E= 6.106186D-01
MO Center= 2.2D-01, -4.2D-01, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.009132 7 C s 39 8.116189 2 C s
189 8.095572 7 C px 210 -7.876599 8 Br s
223 6.954284 8 Br px 315 -6.730785 10 C s
311 -5.831203 10 C s 287 -5.597278 9 C px
317 5.362629 10 C py 72 -4.506000 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157618D-01
MO Center= -5.3D-01, -1.0D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.911318 6 C pz 376 -2.606894 12 C pz
191 -1.902499 7 C pz 133 -1.877951 5 C pz
314 -1.296919 10 C pz 249 -1.104444 8 Br dxz
42 1.049082 2 C pz 71 -0.989878 3 C pz
343 0.937455 11 C pz 267 0.913800 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.258056D-01
MO Center= 6.3D-01, -3.8D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.438925 8 Br dxz 191 2.086981 7 C pz
243 -1.372894 8 Br dxz 162 -1.160242 6 C pz
126 1.119848 5 C s 187 1.095315 7 C pz
97 -0.999130 4 C s 46 0.908500 2 C pz
343 0.855821 11 C pz 42 0.768830 2 C pz
Vector 157 Occ=0.000000D+00 E= 6.311635D-01
MO Center= 1.6D+00, -2.1D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.184827 5 C s 162 2.662256 6 C pz
133 -2.569797 5 C pz 39 2.086327 2 C s
104 2.036115 4 C pz 245 -1.839562 8 Br dyz
97 -1.814128 4 C s 251 1.731465 8 Br dyz
376 -1.618835 12 C pz 340 -1.519399 11 C s
Vector 158 Occ=0.000000D+00 E= 6.336509D-01
MO Center= -4.4D-01, 4.6D-01, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.513175 5 C s 340 -9.829525 11 C s
39 9.570495 2 C s 68 -9.567909 3 C s
311 8.786298 10 C s 184 -5.471462 7 C s
97 -4.687722 4 C s 287 4.035463 9 C px
315 3.989351 10 C s 375 -3.920381 12 C py
Vector 159 Occ=0.000000D+00 E= 6.407355D-01
MO Center= -4.9D-01, 1.1D+00, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.189111 7 C s 189 11.638409 7 C px
68 10.837004 3 C s 287 -7.894424 9 C px
282 -7.562989 9 C s 73 -7.122436 3 C px
190 -7.086485 7 C py 130 7.033146 5 C s
315 -6.877620 10 C s 72 -6.586127 3 C s
Vector 160 Occ=0.000000D+00 E= 6.417027D-01
MO Center= -1.0D+00, 6.3D-01, -2.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.477560 6 C pz 376 -3.356864 12 C pz
191 -2.484707 7 C pz 347 2.367252 11 C pz
189 -2.040354 7 C px 184 -1.929918 7 C s
318 -1.747044 10 C pz 42 1.518423 2 C pz
289 1.476525 9 C pz 68 -1.241483 3 C s
Vector 161 Occ=0.000000D+00 E= 6.473432D-01
MO Center= -8.6D-01, 1.9D-01, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.113265 9 C s 39 3.744569 2 C s
131 -2.458298 5 C px 315 2.245446 10 C s
347 2.077306 11 C pz 345 1.957326 11 C px
287 1.856635 9 C px 318 -1.843660 10 C pz
102 1.710927 4 C px 155 -1.553639 6 C s
Vector 162 Occ=0.000000D+00 E= 6.487950D-01
MO Center= -1.3D+00, -4.1D-01, -9.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.854107 2 C s 282 8.394749 9 C s
317 -5.515010 10 C py 155 -4.427299 6 C s
287 4.376185 9 C px 441 -4.157254 18 H s
345 4.082451 11 C px 184 4.009670 7 C s
442 -3.918555 18 H s 14 -3.780735 1 O s
Vector 163 Occ=0.000000D+00 E= 6.552008D-01
MO Center= -5.9D-01, 1.0D+00, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.586874 5 C s 131 -10.502374 5 C px
97 10.442865 4 C s 160 10.360564 6 C px
130 -9.727796 5 C s 374 -9.704148 12 C px
315 9.231599 10 C s 102 8.235731 4 C px
375 7.770606 12 C py 39 -7.714947 2 C s
Vector 164 Occ=0.000000D+00 E= 6.582952D-01
MO Center= -6.4D-01, -1.5D+00, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.491050 10 C py 288 9.320691 9 C py
101 7.303920 4 C s 340 -6.449019 11 C s
369 6.465160 12 C s 190 -6.033001 7 C py
130 5.890048 5 C s 287 -5.905818 9 C px
184 -5.804854 7 C s 431 5.686767 17 H s
Vector 165 Occ=0.000000D+00 E= 6.647205D-01
MO Center= -4.9D-01, 1.2D+00, -4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.394106 10 C s 103 10.869499 4 C py
74 -10.334779 3 C py 282 9.326213 9 C s
344 9.324715 11 C s 45 8.347111 2 C py
161 6.765833 6 C py 39 6.628412 2 C s
402 6.352975 14 H s 73 6.028523 3 C px
Vector 166 Occ=0.000000D+00 E= 6.692286D-01
MO Center= -3.6D-01, 5.6D-01, -4.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.500926 12 C pz 162 -3.507705 6 C pz
315 -3.310233 10 C s 184 -2.630640 7 C s
101 2.542347 4 C s 46 -2.481787 2 C pz
131 -2.447471 5 C px 133 2.325821 5 C pz
344 -2.231697 11 C s 374 -2.102202 12 C px
Vector 167 Occ=0.000000D+00 E= 6.729071D-01
MO Center= -6.4D-01, -2.7D-01, 5.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 3.705269 10 C s 101 -2.908478 4 C s
184 2.650307 7 C s 344 2.160376 11 C s
126 2.092262 5 C s 130 -1.955328 5 C s
340 1.890099 11 C s 191 -1.860960 7 C pz
73 1.823504 3 C px 46 -1.757185 2 C pz
Vector 168 Occ=0.000000D+00 E= 6.762039D-01
MO Center= -3.0D-01, 1.3D+00, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.820879 10 C s 97 15.710804 4 C s
101 -11.235910 4 C s 340 11.196991 11 C s
375 9.365148 12 C py 68 -9.259607 3 C s
130 -8.565676 5 C s 72 8.437578 3 C s
344 6.898185 11 C s 288 6.838963 9 C py
Vector 169 Occ=0.000000D+00 E= 6.872432D-01
MO Center= -8.9D-01, -1.9D-01, -8.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.990718 4 C s 315 -15.863114 10 C s
311 13.963637 10 C s 130 12.425355 5 C s
73 -10.627174 3 C px 72 -9.307788 3 C s
190 -9.037023 7 C py 282 -8.171211 9 C s
39 7.368168 2 C s 344 -7.403475 11 C s
Vector 170 Occ=0.000000D+00 E= 6.937102D-01
MO Center= -2.0D-01, 1.2D-01, -2.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.305520 12 C pz 162 2.203658 6 C pz
315 -1.254060 10 C s 184 -1.041077 7 C s
191 -1.024444 7 C pz 73 -1.007421 3 C px
347 1.009423 11 C pz 101 0.878928 4 C s
270 0.862433 8 Br fyyz 344 -0.816653 11 C s
Vector 171 Occ=0.000000D+00 E= 6.966315D-01
MO Center= 1.6D-02, -3.2D-01, -4.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.409768 5 C s 282 8.065686 9 C s
184 -7.812543 7 C s 317 6.943011 10 C py
287 -6.245526 9 C px 375 6.209866 12 C py
161 -5.595492 6 C py 315 -5.462075 10 C s
345 -5.226528 11 C px 346 -5.079999 11 C py
Vector 172 Occ=0.000000D+00 E= 7.064991D-01
MO Center= -3.3D-01, -8.2D-02, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.106943 10 C s 315 -10.610586 10 C s
68 8.803597 3 C s 130 7.038022 5 C s
369 -6.610894 12 C s 340 -6.262855 11 C s
373 6.228101 12 C s 188 6.158333 7 C s
161 -5.901812 6 C py 101 5.733524 4 C s
Vector 173 Occ=0.000000D+00 E= 7.142187D-01
MO Center= 5.6D-01, -2.0D-01, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.680829 6 C s 282 -8.865187 9 C s
288 6.399956 9 C py 190 -6.036184 7 C py
315 -5.623393 10 C s 130 5.245670 5 C s
432 5.104932 17 H s 189 4.720409 7 C px
287 -4.679144 9 C px 186 -4.215131 7 C py
Vector 174 Occ=0.000000D+00 E= 7.237554D-01
MO Center= -4.2D-01, 3.9D-01, -4.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.100452 3 C s 288 1.094954 9 C py
162 -0.993295 6 C pz 376 0.987984 12 C pz
282 -0.968084 9 C s 184 0.956700 7 C s
372 -0.934612 12 C pz 129 0.865269 5 C pz
190 -0.863990 7 C py 161 0.784699 6 C py
Vector 175 Occ=0.000000D+00 E= 7.280450D-01
MO Center= 4.7D-01, -4.9D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.669164 7 C px 184 -8.164206 7 C s
210 -7.698738 8 Br s 315 -7.265844 10 C s
282 6.773333 9 C s 188 5.603119 7 C s
161 -5.341020 6 C py 311 5.216385 10 C s
345 4.931398 11 C px 373 4.916978 12 C s
Vector 176 Occ=0.000000D+00 E= 7.365030D-01
MO Center= -9.8D-01, 3.3D-01, -6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.311534 7 C px 184 -1.035088 7 C s
187 1.011465 7 C pz 210 -0.870405 8 Br s
285 -0.846240 9 C pz 191 0.688503 7 C pz
42 -0.668900 2 C pz 71 0.624964 3 C pz
158 -0.624097 6 C pz 249 0.558557 8 Br dxz
Vector 177 Occ=0.000000D+00 E= 7.450166D-01
MO Center= -9.6D-01, 4.2D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.890819 7 C px 68 4.930822 3 C s
184 -3.861837 7 C s 128 -3.640619 5 C py
98 3.353104 4 C px 315 3.316958 10 C s
317 3.243519 10 C py 157 -3.128271 6 C py
344 2.972831 11 C s 101 -2.913918 4 C s
Vector 178 Occ=0.000000D+00 E= 7.486552D-01
MO Center= -6.7D-01, 3.7D-01, -5.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.559691 7 C px 315 5.944027 10 C s
68 5.866513 3 C s 101 -4.768867 4 C s
340 -4.728516 11 C s 344 4.554406 11 C s
317 4.334570 10 C py 128 -4.167645 5 C py
316 3.947578 10 C px 98 3.900610 4 C px
Vector 179 Occ=0.000000D+00 E= 7.635517D-01
MO Center= 3.0D-01, -3.5D-01, 1.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.235860 7 C px 160 -7.861275 6 C px
210 -7.637690 8 Br s 374 7.365123 12 C px
311 -6.885238 10 C s 371 -6.754122 12 C py
342 -6.252323 11 C py 157 5.709596 6 C py
282 5.526113 9 C s 41 -5.111924 2 C py
Vector 180 Occ=0.000000D+00 E= 7.733714D-01
MO Center= -9.3D-01, -3.2D-02, -7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.771334 2 C s 340 -10.023595 11 C s
155 9.847361 6 C s 126 -9.129146 5 C s
369 -8.823900 12 C s 101 5.120909 4 C s
130 4.997838 5 C s 97 4.898118 4 C s
342 4.922152 11 C py 312 -4.772110 10 C px
Vector 181 Occ=0.000000D+00 E= 7.758984D-01
MO Center= 4.3D-01, -2.5D-01, -8.7D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.970067 6 C pz 191 -2.409991 7 C pz
39 2.159580 2 C s 376 -2.075070 12 C pz
68 -1.613216 3 C s 158 -1.516435 6 C pz
369 -1.320420 12 C s 315 -1.226853 10 C s
289 1.199761 9 C pz 187 1.173549 7 C pz
Vector 182 Occ=0.000000D+00 E= 7.824032D-01
MO Center= -4.2D-01, -1.3D-02, -4.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.105003 2 C s 68 -10.016476 3 C s
184 9.648461 7 C s 282 -9.091049 9 C s
97 8.261537 4 C s 126 -7.551104 5 C s
157 5.624769 6 C py 311 5.534561 10 C s
312 5.030135 10 C px 283 4.848094 9 C px
Vector 183 Occ=0.000000D+00 E= 7.932887D-01
MO Center= -8.6D-01, 1.3D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.736068 11 C s 369 -12.902842 12 C s
155 12.442631 6 C s 311 -11.236354 10 C s
184 -11.167263 7 C s 282 9.191006 9 C s
39 8.511757 2 C s 315 -8.332876 10 C s
126 -5.621467 5 C s 41 5.312795 2 C py
Vector 184 Occ=0.000000D+00 E= 8.001769D-01
MO Center= -5.8D-01, -2.3D-01, -3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.635386 5 C s 97 -6.507570 4 C s
157 -5.207527 6 C py 315 -4.974968 10 C s
184 -4.702092 7 C s 101 4.595797 4 C s
156 -4.152049 6 C px 39 4.035203 2 C s
344 -4.015102 11 C s 374 -3.883609 12 C px
Vector 185 Occ=0.000000D+00 E= 8.145716D-01
MO Center= 2.0D-01, 6.5D-01, 8.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.662666 5 C s 184 -5.047356 7 C s
315 -4.527330 10 C s 97 -3.475620 4 C s
130 3.424663 5 C s 160 -3.146978 6 C px
101 3.004073 4 C s 44 -2.673195 2 C px
155 2.569357 6 C s 374 2.572732 12 C px
Vector 186 Occ=0.000000D+00 E= 8.158906D-01
MO Center= -3.9D-02, 6.5D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.474795 7 C s 126 -1.920849 5 C s
155 -1.835411 6 C s 270 -1.807318 8 Br fyyz
162 -1.753550 6 C pz 219 1.726621 8 Br pz
160 1.543542 6 C px 374 -1.435303 12 C px
369 1.360077 12 C s 44 1.337232 2 C px
Vector 187 Occ=0.000000D+00 E= 8.328844D-01
MO Center= 3.6D-01, 3.5D-01, 2.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.283484 8 Br fyyz 100 0.914671 4 C pz
265 -0.897093 8 Br fxxz 71 -0.827362 3 C pz
376 -0.719562 12 C pz 46 0.646840 2 C pz
267 -0.604388 8 Br fxyz 42 0.539485 2 C pz
184 0.537535 7 C s 160 0.516818 6 C px
Vector 188 Occ=0.000000D+00 E= 8.509751D-01
MO Center= -8.0D-01, -5.2D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.382695 7 C s 155 -8.085015 6 C s
315 6.238258 10 C s 342 5.802913 11 C py
126 5.735766 5 C s 311 5.683035 10 C s
284 -5.574384 9 C py 68 -5.199642 3 C s
101 -4.858485 4 C s 186 -4.857203 7 C py
Vector 189 Occ=0.000000D+00 E= 8.644346D-01
MO Center= -7.5D-01, 1.3D+00, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.373359 12 C s 184 8.863632 7 C s
126 -7.990095 5 C s 155 -7.278807 6 C s
41 6.910935 2 C py 99 -6.900513 4 C py
128 -5.491273 5 C py 97 5.340214 4 C s
70 5.034346 3 C py 69 4.975614 3 C px
Vector 190 Occ=0.000000D+00 E= 8.852240D-01
MO Center= 7.6D-01, -8.4D-01, 8.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.037170 8 Br fxyz 314 1.101686 10 C pz
285 -1.056740 9 C pz 162 -0.973856 6 C pz
158 0.885689 6 C pz 156 -0.721486 6 C px
219 -0.550687 8 Br pz 265 0.540253 8 Br fxxz
369 -0.534349 12 C s 315 -0.526743 10 C s
Vector 191 Occ=0.000000D+00 E= 8.875599D-01
MO Center= 1.0D-01, 3.8D-01, -1.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.126496 8 Br pz 265 -2.357587 8 Br fxxz
270 -1.772798 8 Br fyyz 216 1.624307 8 Br pz
272 -1.114130 8 Br fzzz 225 1.100561 8 Br pz
100 -1.017140 4 C pz 71 0.949632 3 C pz
262 -0.885878 8 Br fzzz 267 0.834553 8 Br fxyz
Vector 192 Occ=0.000000D+00 E= 8.973688D-01
MO Center= -1.2D+00, 6.4D-01, -3.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.217428 2 C py 68 -9.248353 3 C s
370 -7.886999 12 C px 184 -7.058587 7 C s
101 6.987740 4 C s 40 6.411115 2 C px
315 -6.207508 10 C s 14 5.860786 1 O s
189 -5.394917 7 C px 156 -5.343132 6 C px
Vector 193 Occ=0.000000D+00 E= 9.236349D-01
MO Center= 6.0D-01, -2.1D-01, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.887335 11 C s 311 9.619271 10 C s
155 8.143786 6 C s 210 6.667000 8 Br s
185 5.520112 7 C px 371 -5.545719 12 C py
128 5.253299 5 C py 247 -5.068050 8 Br dxx
39 4.921453 2 C s 209 4.766813 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318533D-01
MO Center= -7.7D-01, 9.4D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.306750 3 C s 155 8.022902 6 C s
39 -7.277928 2 C s 97 -6.713577 4 C s
70 -5.523083 3 C py 369 4.763820 12 C s
40 -4.396592 2 C px 342 -4.168991 11 C py
128 3.610626 5 C py 189 -3.602541 7 C px
Vector 195 Occ=0.000000D+00 E= 9.433214D-01
MO Center= -1.1D-01, -9.6D-01, -2.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.582891 9 C s 184 -9.946233 7 C s
315 -8.850339 10 C s 340 7.594347 11 C s
284 5.039222 9 C py 311 -5.002655 10 C s
130 4.891646 5 C s 186 4.885044 7 C py
313 -4.885040 10 C py 72 -4.751801 3 C s
Vector 196 Occ=0.000000D+00 E= 9.569110D-01
MO Center= -8.2D-01, 6.6D-03, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.405104 8 Br pz 42 1.147511 2 C pz
157 1.060472 6 C py 372 -1.046462 12 C pz
128 1.007224 5 C py 272 -0.980820 8 Br fzzz
270 -0.937820 8 Br fyyz 71 -0.848825 3 C pz
285 -0.788400 9 C pz 155 0.771454 6 C s
Vector 197 Occ=0.000000D+00 E= 9.659282D-01
MO Center= 5.3D-01, 5.5D-01, 1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.186732 5 C py 155 7.346593 6 C s
156 5.801417 6 C px 98 -5.217546 4 C px
157 5.205356 6 C py 14 -5.101924 1 O s
370 4.976611 12 C px 218 -4.248106 8 Br py
185 -3.991903 7 C px 39 3.849429 2 C s
Vector 198 Occ=0.000000D+00 E= 9.805818D-01
MO Center= -6.2D-01, 7.6D-02, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.304877 7 C s 282 -7.514458 9 C s
40 6.611630 2 C px 14 6.132445 1 O s
157 5.806321 6 C py 210 -5.500725 8 Br s
371 -5.104726 12 C py 340 -4.893414 11 C s
185 -4.829922 7 C px 44 4.712149 2 C px
Vector 199 Occ=0.000000D+00 E= 9.846478D-01
MO Center= 2.1D+00, -8.3D-01, 8.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.857072 8 Br pz 272 -5.487529 8 Br fzzz
216 5.201858 8 Br pz 270 -5.188660 8 Br fyyz
225 5.117398 8 Br pz 265 -4.342972 8 Br fxxz
255 -2.867687 8 Br fxxz 260 -2.845255 8 Br fyyz
262 -2.838290 8 Br fzzz 191 -2.776565 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.878041D-01
MO Center= -4.3D-01, 1.3D-01, -2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.392847 11 C s 187 1.372198 7 C pz
162 1.323355 6 C pz 370 -1.305015 12 C px
372 -1.232860 12 C pz 265 -1.216444 8 Br fxxz
371 -1.190533 12 C py 68 -1.123173 3 C s
191 -1.103426 7 C pz 156 -1.094205 6 C px
Vector 201 Occ=0.000000D+00 E= 1.003552D+00
MO Center= -9.3D-01, 2.1D-01, -2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.632912 11 C s 371 11.117732 12 C py
68 9.020606 3 C s 315 -8.730294 10 C s
369 -8.362184 12 C s 370 7.648704 12 C px
186 -7.556276 7 C py 342 7.565104 11 C py
39 -7.203815 2 C s 40 -6.210736 2 C px
Vector 202 Occ=0.000000D+00 E= 1.010994D+00
MO Center= -2.8D-01, -3.5D-01, -3.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.175876 6 C s 97 -10.504896 4 C s
184 -9.098730 7 C s 39 -7.421772 2 C s
189 7.077337 7 C px 186 -6.628855 7 C py
283 -6.441225 9 C px 156 5.682180 6 C px
128 5.480396 5 C py 369 4.763074 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026593D+00
MO Center= -7.9D-01, 2.9D-02, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.646091 2 C s 68 -14.575533 3 C s
311 14.340845 10 C s 282 -13.135550 9 C s
97 12.854583 4 C s 184 11.453569 7 C s
369 -11.474714 12 C s 126 -10.527993 5 C s
340 -10.454324 11 C s 185 -8.227573 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032716D+00
MO Center= -9.8D-01, -4.9D-01, -5.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.675346 10 C pz 162 1.603193 6 C pz
343 1.590944 11 C pz 155 1.281366 6 C s
376 -1.204038 12 C pz 184 -1.166384 7 C s
71 -0.998056 3 C pz 329 -0.947136 10 C dyz
42 0.935036 2 C pz 358 -0.874978 11 C dyz
Vector 205 Occ=0.000000D+00 E= 1.044922D+00
MO Center= -4.0D-01, 1.9D+00, -5.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.007624 4 C pz 129 -1.620708 5 C pz
71 -1.489376 3 C pz 68 0.926832 3 C s
144 -0.877134 5 C dyz 104 -0.867809 4 C pz
311 -0.789479 10 C s 408 0.789720 14 H pz
97 -0.773636 4 C s 86 -0.735571 3 C dyz
Vector 206 Occ=0.000000D+00 E= 1.062930D+00
MO Center= -3.2D+00, 1.1D+00, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.774954 7 C s 282 -9.111618 9 C s
369 8.986565 12 C s 340 -8.674335 11 C s
14 -7.367329 1 O s 311 6.826232 10 C s
44 -6.613776 2 C px 155 -4.547705 6 C s
39 4.316849 2 C s 315 4.084918 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078649D+00
MO Center= -7.3D-01, -1.9D-01, -6.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 5.202448 8 Br s 189 -4.112506 7 C px
369 -3.506176 12 C s 158 2.724327 6 C pz
187 -2.655700 7 C pz 311 -2.571826 10 C s
156 -2.559012 6 C px 282 2.166100 9 C s
370 -2.108301 12 C px 372 -2.115575 12 C pz
Vector 208 Occ=0.000000D+00 E= 1.082307D+00
MO Center= 1.4D+00, -1.7D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 19.626300 8 Br s 189 -14.694702 7 C px
369 -13.730495 12 C s 311 -9.401882 10 C s
156 -7.747774 6 C px 282 7.149496 9 C s
188 -6.965453 7 C s 370 -6.960171 12 C px
223 -6.638714 8 Br px 155 6.482563 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087926D+00
MO Center= -6.4D-01, 5.4D-01, -3.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 3.607669 8 Br s 189 -2.341039 7 C px
223 -1.448755 8 Br px 369 -1.239668 12 C s
188 -1.064701 7 C s 370 -1.017230 12 C px
387 -0.978922 12 C dyz 173 -0.968020 6 C dyz
97 -0.954698 4 C s 217 -0.955828 8 Br px
Vector 210 Occ=0.000000D+00 E= 1.095721D+00
MO Center= 3.8D-01, 2.1D-03, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.677110 3 C s 155 -12.632874 6 C s
210 -11.998906 8 Br s 97 -11.319402 4 C s
370 8.570828 12 C px 39 -7.671954 2 C s
223 7.451431 8 Br px 126 7.263786 5 C s
184 7.034338 7 C s 41 -6.716631 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112502D+00
MO Center= -8.0D-01, -1.3D-01, -5.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.483931 11 C s 311 -1.434204 10 C s
369 -1.389374 12 C s 39 1.338281 2 C s
46 1.261670 2 C pz 282 1.237933 9 C s
265 -1.208865 8 Br fxxz 267 -1.098735 8 Br fxyz
298 1.079569 9 C dxz 42 1.033905 2 C pz
Vector 212 Occ=0.000000D+00 E= 1.122052D+00
MO Center= -5.6D-01, 6.1D-01, -4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.248499 12 C s 39 -8.757101 2 C s
156 8.513306 6 C px 340 -7.716212 11 C s
184 -6.727355 7 C s 97 -5.905587 4 C s
186 -5.379843 7 C py 223 -4.087400 8 Br px
128 4.036445 5 C py 341 -4.047600 11 C px
Vector 213 Occ=0.000000D+00 E= 1.129014D+00
MO Center= -8.9D-01, 6.1D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.452431 2 C s 184 -9.831718 7 C s
370 9.135808 12 C px 186 -8.511436 7 C py
155 8.451390 6 C s 371 -8.446878 12 C py
68 -8.279646 3 C s 156 8.140490 6 C px
369 -7.879623 12 C s 10 -7.116382 1 O s
Vector 214 Occ=0.000000D+00 E= 1.132944D+00
MO Center= -4.6D-01, 8.7D-01, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.620365 5 C s 68 23.138348 3 C s
97 -22.767970 4 C s 155 -20.078122 6 C s
127 -12.790876 5 C px 99 10.573005 4 C py
157 -8.682327 6 C py 41 -8.174298 2 C py
70 -7.705146 3 C py 39 -7.169401 2 C s
Vector 215 Occ=0.000000D+00 E= 1.139042D+00
MO Center= -2.4D+00, 9.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.491288 5 C s 155 -7.684867 6 C s
97 -7.486327 4 C s 340 5.916016 11 C s
282 5.782040 9 C s 68 5.637179 3 C s
184 -5.044280 7 C s 311 -4.647685 10 C s
127 -4.597747 5 C px 370 4.565930 12 C px
Vector 216 Occ=0.000000D+00 E= 1.143481D+00
MO Center= -8.8D-01, 1.9D-02, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 18.450772 11 C s 155 -14.411541 6 C s
282 13.045483 9 C s 311 -9.788676 10 C s
370 9.775936 12 C px 97 -9.620878 4 C s
371 7.950668 12 C py 156 6.798719 6 C px
126 6.578634 5 C s 39 -6.444332 2 C s
Vector 217 Occ=0.000000D+00 E= 1.155954D+00
MO Center= -1.0D+00, -6.4D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.109458 2 C s 282 -10.543250 9 C s
210 7.323685 8 Br s 315 6.416091 10 C s
126 -6.311339 5 C s 370 6.196849 12 C px
41 -5.855636 2 C py 97 5.799520 4 C s
371 -5.554469 12 C py 186 -5.192658 7 C py
Vector 218 Occ=0.000000D+00 E= 1.159286D+00
MO Center= -3.4D-01, -3.5D-01, -6.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 2.918739 12 C s 265 2.836613 8 Br fxxz
97 -1.636141 4 C s 219 -1.602488 8 Br pz
155 -1.499700 6 C s 39 -1.444669 2 C s
282 -1.433740 9 C s 187 -1.409373 7 C pz
184 1.391774 7 C s 356 -1.114090 11 C dxz
Vector 219 Occ=0.000000D+00 E= 1.165808D+00
MO Center= -5.6D-01, 6.9D-01, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.681010 4 C s 39 10.908937 2 C s
184 -7.800951 7 C s 370 7.549747 12 C px
369 -6.262739 12 C s 282 6.170675 9 C s
156 6.050024 6 C px 315 -5.013912 10 C s
371 -4.979812 12 C py 41 -4.804201 2 C py
Vector 220 Occ=0.000000D+00 E= 1.171955D+00
MO Center= -7.5D-01, -1.0D-02, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.526832 12 C s 126 14.841074 5 C s
340 -12.188692 11 C s 155 -12.079193 6 C s
184 10.732652 7 C s 282 -6.828487 9 C s
39 -5.466265 2 C s 342 -5.162576 11 C py
127 -4.953676 5 C px 97 -4.693031 4 C s
Vector 221 Occ=0.000000D+00 E= 1.176450D+00
MO Center= -6.9D-01, -5.3D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.669709 10 C s 340 -19.857918 11 C s
282 -17.165137 9 C s 126 16.236288 5 C s
369 14.654878 12 C s 97 -12.166814 4 C s
313 11.463717 10 C py 155 -11.293987 6 C s
184 10.840776 7 C s 39 -10.169948 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203658D+00
MO Center= -5.0D-01, -1.4D-02, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.287937 9 C s 311 -17.033449 10 C s
340 13.946419 11 C s 369 -11.115996 12 C s
39 10.590326 2 C s 184 -9.489391 7 C s
186 8.140306 7 C py 155 7.672974 6 C s
189 -7.194939 7 C px 160 6.618265 6 C px
Vector 223 Occ=0.000000D+00 E= 1.210086D+00
MO Center= -4.4D-01, 6.7D-01, -3.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.710092 12 C s 155 -16.787518 6 C s
126 -12.829715 5 C s 156 12.640212 6 C px
340 -10.986414 11 C s 370 10.601819 12 C px
282 -10.085250 9 C s 39 10.016132 2 C s
311 9.584941 10 C s 371 -9.051497 12 C py
Vector 224 Occ=0.000000D+00 E= 1.217460D+00
MO Center= -9.0D-01, 4.8D-01, 3.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 -5.254578 12 C px 155 4.943606 6 C s
39 -4.422890 2 C s 189 3.866996 7 C px
156 -3.665363 6 C px 41 3.599446 2 C py
68 -3.044022 3 C s 340 -2.491928 11 C s
210 -2.459910 8 Br s 282 2.431253 9 C s
Vector 225 Occ=0.000000D+00 E= 1.220320D+00
MO Center= -1.3D+00, 1.1D+00, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -15.448271 6 C s 39 15.262806 2 C s
370 13.298302 12 C px 41 -12.190342 2 C py
68 11.481443 3 C s 340 7.880333 11 C s
369 -6.490806 12 C s 14 -5.749462 1 O s
44 -4.746542 2 C px 69 -4.642464 3 C px
Vector 226 Occ=0.000000D+00 E= 1.229220D+00
MO Center= 2.5D-02, 2.1D-01, -6.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 19.049153 9 C s 369 -18.866968 12 C s
186 15.623871 7 C py 184 14.096763 7 C s
156 -13.144053 6 C px 189 11.022112 7 C px
157 10.617640 6 C py 39 9.155150 2 C s
97 -8.047424 4 C s 160 -6.966524 6 C px
Vector 227 Occ=0.000000D+00 E= 1.245054D+00
MO Center= -5.1D-01, -1.2D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.666366 5 C s 97 -11.100554 4 C s
156 -9.578056 6 C px 370 -9.144285 12 C px
369 -9.018890 12 C s 155 8.292633 6 C s
68 7.666255 3 C s 184 5.410325 7 C s
40 -5.181020 2 C px 185 4.818303 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249666D+00
MO Center= -6.6D-01, 4.8D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.324868 4 C s 369 -25.987425 12 C s
68 -23.361690 3 C s 39 20.909962 2 C s
157 20.067171 6 C py 371 -19.609983 12 C py
184 18.322729 7 C s 126 -16.294268 5 C s
186 14.868151 7 C py 40 13.941007 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266487D+00
MO Center= -1.0D+00, 1.1D+00, -6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 5.348397 12 C s 155 -4.510776 6 C s
97 -3.748101 4 C s 311 3.568005 10 C s
156 2.979062 6 C px 126 2.878840 5 C s
282 -2.851653 9 C s 370 2.668324 12 C px
40 -2.418777 2 C px 68 2.387753 3 C s
Vector 230 Occ=0.000000D+00 E= 1.268697D+00
MO Center= -7.2D-01, 2.2D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.037820 9 C s 311 -25.686902 10 C s
369 -24.768638 12 C s 155 19.965421 6 C s
184 -18.220244 7 C s 185 18.232130 7 C px
340 17.728196 11 C s 157 -17.157917 6 C py
156 -15.575804 6 C px 370 -14.585541 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275640D+00
MO Center= -1.0D+00, 4.6D-01, -3.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.820889 6 C s 68 -19.697139 3 C s
369 -19.135569 12 C s 126 -18.604112 5 C s
39 15.405352 2 C s 40 14.252004 2 C px
97 14.075398 4 C s 370 -11.287725 12 C px
371 -11.152119 12 C py 156 -9.596581 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288154D+00
MO Center= -1.0D+00, -2.5D-01, -1.2D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 37.677884 7 C s 340 -36.363452 11 C s
157 24.960611 6 C py 371 -20.933473 12 C py
311 19.565750 10 C s 126 -19.467572 5 C s
282 -17.149325 9 C s 185 -16.102330 7 C px
39 14.618780 2 C s 155 -13.798856 6 C s
Vector 233 Occ=0.000000D+00 E= 1.301247D+00
MO Center= -8.5D-01, 8.5D-02, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.930012 11 C s 184 -4.664159 7 C s
39 -4.272290 2 C s 311 -4.041749 10 C s
371 3.995349 12 C py 157 -3.825504 6 C py
282 3.528429 9 C s 126 3.405461 5 C s
185 2.673031 7 C px 341 2.255120 11 C px
Vector 234 Occ=0.000000D+00 E= 1.308106D+00
MO Center= -7.0D-01, 7.0D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.961421 7 C s 155 -14.389000 6 C s
39 -12.509539 2 C s 157 12.030117 6 C py
97 10.854275 4 C s 185 -10.580383 7 C px
369 7.401825 12 C s 98 -7.236569 4 C px
315 7.185275 10 C s 69 -6.353876 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311328D+00
MO Center= -2.4D-01, -3.6D-01, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.637682 12 C s 126 7.779829 5 C s
342 -7.187011 11 C py 311 -6.991943 10 C s
97 -5.267855 4 C s 312 5.151106 10 C px
340 -4.559211 11 C s 68 -3.951885 3 C s
130 -3.684279 5 C s 315 3.641812 10 C s
Vector 236 Occ=0.000000D+00 E= 1.321515D+00
MO Center= -6.2D-01, 3.2D-01, -5.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.684517 3 C dyz 329 -1.598234 10 C dyz
369 -1.487664 12 C s 376 -1.452117 12 C pz
265 1.433827 8 Br fxxz 171 1.269246 6 C dxz
162 1.124270 6 C pz 115 -1.083126 4 C dyz
327 1.057382 10 C dxz 358 -0.986589 11 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326049D+00
MO Center= -9.2D-01, 8.4D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.734265 6 C s 39 -9.511188 2 C s
68 9.389199 3 C s 315 -7.341972 10 C s
369 6.578841 12 C s 101 6.066002 4 C s
40 -5.601250 2 C px 126 -5.194617 5 C s
344 -5.062655 11 C s 97 -4.624460 4 C s
Vector 238 Occ=0.000000D+00 E= 1.341844D+00
MO Center= -7.0D-01, -3.1D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.138084 7 C s 311 12.379862 10 C s
126 -11.985113 5 C s 282 -10.664024 9 C s
157 10.153556 6 C py 315 -9.180381 10 C s
156 -8.156219 6 C px 283 8.109968 9 C px
130 7.734866 5 C s 41 7.439363 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353866D+00
MO Center= -1.7D-01, 3.9D-01, -2.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.235689 5 C py 156 10.020593 6 C px
126 -6.510437 5 C s 185 -5.974615 7 C px
98 -5.667820 4 C px 39 -5.600160 2 C s
97 -5.385778 4 C s 184 5.132027 7 C s
68 4.523693 3 C s 70 -4.113016 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360296D+00
MO Center= -7.3D-01, 1.5D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.132596 6 C s 68 3.087901 3 C s
126 2.564738 5 C s 39 -2.330141 2 C s
40 -1.799391 2 C px 202 -1.765910 7 C dyz
97 -1.725221 4 C s 162 -1.717348 6 C pz
358 -1.640115 11 C dyz 156 -1.621578 6 C px
Vector 241 Occ=0.000000D+00 E= 1.372415D+00
MO Center= -4.4D-01, 2.9D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 28.050440 6 C s 97 15.852601 4 C s
126 -14.203488 5 C s 369 -13.719676 12 C s
311 -13.010029 10 C s 186 -11.857554 7 C py
283 -8.204150 9 C px 68 -8.081138 3 C s
315 7.302604 10 C s 185 5.920691 7 C px
Vector 242 Occ=0.000000D+00 E= 1.378148D+00
MO Center= -5.8D-01, 5.0D-01, -2.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.456919 3 C s 39 19.595832 2 C s
126 -19.188296 5 C s 155 17.423677 6 C s
340 -12.604299 11 C s 371 -11.844792 12 C py
156 11.548320 6 C px 40 11.012477 2 C px
97 10.674753 4 C s 311 8.318162 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389991D+00
MO Center= -4.7D-01, 9.7D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.132891 10 C s 312 7.473400 10 C px
342 -6.723780 11 C py 283 6.649114 9 C px
340 -6.654496 11 C s 128 6.236291 5 C py
184 -5.824960 7 C s 69 -5.660659 3 C px
98 -5.515587 4 C px 282 -5.361641 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396540D+00
MO Center= -8.9D-01, -2.7D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.551841 4 C s 68 -14.126078 3 C s
126 -8.779499 5 C s 282 6.663357 9 C s
40 5.561053 2 C px 39 5.426332 2 C s
99 -5.375054 4 C py 371 -4.895137 12 C py
70 4.135065 3 C py 127 4.078939 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404678D+00
MO Center= -1.2D-01, -6.0D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.314221 12 C px 342 14.713510 11 C py
312 -12.852720 10 C px 283 -11.431478 9 C px
126 10.551384 5 C s 155 -9.226597 6 C s
186 -8.292560 7 C py 156 8.098609 6 C px
157 -7.231400 6 C py 189 -7.254663 7 C px
Vector 246 Occ=0.000000D+00 E= 1.425846D+00
MO Center= -9.5D-01, 4.8D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.343550 6 C s 184 -16.623188 7 C s
369 -11.172545 12 C s 126 8.709418 5 C s
39 -8.233935 2 C s 185 7.781938 7 C px
157 -7.486934 6 C py 340 -7.154393 11 C s
311 6.533634 10 C s 70 -5.930164 3 C py
Vector 247 Occ=0.000000D+00 E= 1.437398D+00
MO Center= -7.8D-01, -8.1D-03, -6.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.751480 6 C s 265 2.339051 8 Br fxxz
200 -2.245544 7 C dxz 184 -2.081906 7 C s
356 1.830629 11 C dxz 387 1.662110 12 C dyz
39 -1.334177 2 C s 86 -1.250545 3 C dyz
300 -1.080420 9 C dyz 42 -1.054229 2 C pz
Vector 248 Occ=0.000000D+00 E= 1.450884D+00
MO Center= -1.1D+00, 8.8D-01, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.996812 4 C s 282 -8.506308 9 C s
40 -6.705251 2 C px 369 6.134317 12 C s
10 -5.616909 1 O s 370 5.480638 12 C px
340 5.131106 11 C s 14 -4.062863 1 O s
312 4.006226 10 C px 155 -3.941692 6 C s
Vector 249 Occ=0.000000D+00 E= 1.456106D+00
MO Center= -1.7D+00, 5.4D-01, -8.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.389905 3 C s 340 -9.945130 11 C s
39 -7.889199 2 C s 155 6.930802 6 C s
184 -4.519523 7 C s 14 3.667812 1 O s
189 3.595504 7 C px 313 3.520250 10 C py
371 -3.322047 12 C py 287 -3.261265 9 C px
Vector 250 Occ=0.000000D+00 E= 1.469497D+00
MO Center= -2.0D+00, 2.9D-01, -8.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.072095 12 C s 39 17.607171 2 C s
371 -12.389410 12 C py 184 10.309753 7 C s
41 -8.475913 2 C py 157 7.118270 6 C py
40 6.970720 2 C px 68 -6.803891 3 C s
282 -4.913361 9 C s 69 -4.636270 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479625D+00
MO Center= -8.8D-01, 3.8D-01, -5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.920361 5 C py 157 10.561741 6 C py
282 -10.486050 9 C s 371 -10.138984 12 C py
41 -9.895129 2 C py 156 9.686915 6 C px
184 9.225025 7 C s 370 8.251526 12 C px
340 8.079574 11 C s 99 6.885651 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482947D+00
MO Center= -1.1D+00, 1.2D+00, -5.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.693362 3 C s 39 -22.697967 2 C s
184 -12.063946 7 C s 97 -11.477379 4 C s
40 -10.545624 2 C px 10 -8.316620 1 O s
282 8.175947 9 C s 70 -6.688479 3 C py
371 6.549787 12 C py 369 6.316664 12 C s
Vector 253 Occ=0.000000D+00 E= 1.492557D+00
MO Center= -7.9D-01, 6.0D-01, -6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.195541 3 C s 115 2.327253 4 C dyz
86 -1.949145 3 C dyz 300 1.916717 9 C dyz
97 -1.871487 4 C s 39 -1.731475 2 C s
157 -1.671789 6 C py 329 -1.580597 10 C dyz
371 1.558961 12 C py 340 1.457323 11 C s
Vector 254 Occ=0.000000D+00 E= 1.495442D+00
MO Center= -8.2D-01, -2.1D-02, -5.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.992877 10 C dyz 356 -1.948645 11 C dxz
113 1.747953 4 C dxz 142 -1.736814 5 C dxz
162 1.713945 6 C pz 376 -1.683115 12 C pz
300 -1.478574 9 C dyz 84 1.468488 3 C dxz
327 1.409863 10 C dxz 298 1.221684 9 C dxz
Vector 255 Occ=0.000000D+00 E= 1.500589D+00
MO Center= -6.4D-01, -8.6D-02, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.655418 7 C s 282 -13.980117 9 C s
157 -9.424964 6 C py 369 -9.247538 12 C s
39 7.406701 2 C s 186 -6.877090 7 C py
371 5.993899 12 C py 284 -5.925546 9 C py
128 -5.828690 5 C py 340 5.183989 11 C s
Vector 256 Occ=0.000000D+00 E= 1.507748D+00
MO Center= -8.6D-01, 1.9D-01, -4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.144176 6 C s 370 -8.586131 12 C px
282 7.656377 9 C s 340 -6.212854 11 C s
371 -6.019819 12 C py 156 -4.749020 6 C px
342 -4.292196 11 C py 68 4.078837 3 C s
157 3.971088 6 C py 41 3.493760 2 C py
Vector 257 Occ=0.000000D+00 E= 1.535028D+00
MO Center= -4.7D-01, 1.7D+00, -3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 18.726774 12 C px 156 17.764386 6 C px
184 -14.349617 7 C s 128 12.242607 5 C py
97 -11.696049 4 C s 41 -11.559618 2 C py
340 10.782454 11 C s 369 -10.151712 12 C s
68 9.058881 3 C s 155 8.612770 6 C s
Vector 258 Occ=0.000000D+00 E= 1.548997D+00
MO Center= -1.2D+00, -9.4D-01, -8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.981437 6 C s 369 -28.824998 12 C s
39 16.743680 2 C s 370 -15.148092 12 C px
126 -12.952740 5 C s 101 12.315280 4 C s
156 -11.863587 6 C px 68 -11.670216 3 C s
97 11.529556 4 C s 315 -11.243287 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558220D+00
MO Center= -4.3D-01, 1.6D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.035399 6 C px 370 22.640754 12 C px
369 15.982689 12 C s 186 -13.352472 7 C py
342 12.283410 11 C py 126 -10.722198 5 C s
155 -9.396936 6 C s 311 8.652431 10 C s
371 8.238124 12 C py 97 7.277702 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567703D+00
MO Center= -9.0D-01, 3.5D-02, -5.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.527378 6 C s 369 -39.967383 12 C s
184 -31.495674 7 C s 282 25.223422 9 C s
39 24.685238 2 C s 311 -24.111989 10 C s
340 23.949511 11 C s 126 -22.338136 5 C s
68 -21.765887 3 C s 97 19.342771 4 C s
Vector 261 Occ=0.000000D+00 E= 1.652874D+00
MO Center= -9.5D-01, 7.4D-01, -8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.041866 10 C s 282 -7.211219 9 C s
369 6.602107 12 C s 340 -5.658746 11 C s
131 4.490941 5 C px 186 -4.428697 7 C py
74 -4.271562 3 C py 341 -3.994011 11 C px
156 3.809564 6 C px 155 -3.444711 6 C s
Vector 262 Occ=0.000000D+00 E= 1.656536D+00
MO Center= -5.3D-01, 2.9D-01, -6.1D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.112860 6 C dyz 311 2.582410 10 C s
282 -2.366661 9 C s 200 -2.213672 7 C dxz
369 2.123968 12 C s 387 -2.063965 12 C dyz
155 -1.852432 6 C s 265 1.852293 8 Br fxxz
340 -1.850183 11 C s 142 1.677893 5 C dxz
Vector 263 Occ=0.000000D+00 E= 1.671801D+00
MO Center= -7.3D-01, 6.6D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.099665 11 C s 369 -6.790758 12 C s
126 -5.751648 5 C s 97 5.557805 4 C s
155 5.138987 6 C s 311 -5.089316 10 C s
161 4.429853 6 C py 103 4.079044 4 C py
342 3.749745 11 C py 371 3.752230 12 C py
Vector 264 Occ=0.000000D+00 E= 1.680810D+00
MO Center= -1.2D+00, 4.5D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.790946 4 C s 340 7.341097 11 C s
39 6.104060 2 C s 370 5.605104 12 C px
155 -5.377065 6 C s 126 -5.067903 5 C s
185 -5.026667 7 C px 157 4.465281 6 C py
156 4.143626 6 C px 68 -4.049407 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712648D+00
MO Center= -5.2D-01, -2.3D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.409214 12 C s 39 -5.926906 2 C s
126 -5.445605 5 C s 157 3.516206 6 C py
185 -3.516620 7 C px 315 -3.505960 10 C s
287 -3.444586 9 C px 41 3.257926 2 C py
430 3.220143 17 H s 282 -2.886223 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718592D+00
MO Center= -1.1D+00, 1.4D-01, -6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.220150 6 C dxz 385 2.813797 12 C dxz
202 -2.663871 7 C dyz 358 2.077689 11 C dyz
298 -1.590485 9 C dxz 327 -1.537253 10 C dxz
144 1.430876 5 C dyz 300 -1.316109 9 C dyz
329 1.176624 10 C dyz 267 -1.135188 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.739624D+00
MO Center= -1.2D+00, 6.9D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.593432 6 C s 184 -7.856597 7 C s
311 -7.819227 10 C s 126 -7.012581 5 C s
340 6.712931 11 C s 369 -6.318659 12 C s
97 6.055836 4 C s 209 5.931759 8 Br s
282 4.827869 9 C s 68 -4.759428 3 C s
Vector 268 Occ=0.000000D+00 E= 1.759486D+00
MO Center= 1.4D-01, -1.1D-01, -1.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.350563 5 C s 157 -9.291095 6 C py
186 -8.310627 7 C py 189 7.325502 7 C px
97 -6.887640 4 C s 39 -6.590032 2 C s
369 6.601635 12 C s 210 -6.054624 8 Br s
371 5.952525 12 C py 209 -5.881478 8 Br s
Vector 269 Occ=0.000000D+00 E= 1.864883D+00
MO Center= -1.7D+00, 5.9D-01, -6.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.551883 12 C py 156 5.997369 6 C px
68 5.900276 3 C s 186 -5.870624 7 C py
40 -5.617066 2 C px 340 5.609341 11 C s
370 4.705890 12 C px 39 -4.599412 2 C s
369 4.428869 12 C s 157 -4.091085 6 C py
Vector 270 Occ=0.000000D+00 E= 1.905257D+00
MO Center= -2.5D+00, 1.3D+00, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.477978 2 C dyz 385 -1.944469 12 C dxz
28 -1.709034 1 O dyz 209 1.695923 8 Br s
84 1.627054 3 C dxz 171 -1.598210 6 C dxz
144 -1.493252 5 C dyz 113 1.320490 4 C dxz
387 1.174756 12 C dyz 86 1.087777 3 C dyz
Vector 271 Occ=0.000000D+00 E= 1.916406D+00
MO Center= 2.2D-01, 1.3D+00, -5.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.582612 8 Br s 241 -8.271801 8 Br dxx
210 7.072983 8 Br s 208 -6.959267 8 Br s
246 -6.288701 8 Br dzz 126 6.124816 5 C s
244 -5.914640 8 Br dyy 247 -3.897494 8 Br dxx
157 -3.817697 6 C py 68 -3.678224 3 C s
Vector 272 Occ=0.000000D+00 E= 1.930101D+00
MO Center= 4.0D-01, -5.6D-01, 3.2D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 17.545255 8 Br s 126 -11.182094 5 C s
282 -9.687571 9 C s 68 -9.606088 3 C s
155 9.196739 6 C s 97 8.977823 4 C s
371 -8.655899 12 C py 157 8.487420 6 C py
340 -8.218779 11 C s 39 8.005571 2 C s
Vector 273 Occ=0.000000D+00 E= 1.943203D+00
MO Center= -4.0D-01, -1.7D+00, -4.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.426587 8 Br s 210 11.418925 8 Br s
241 -9.841666 8 Br dxx 208 -9.076526 8 Br s
282 8.378896 9 C s 244 -8.266244 8 Br dyy
246 -8.261619 8 Br dzz 189 -5.332960 7 C px
247 -4.975032 8 Br dxx 312 -4.986126 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970324D+00
MO Center= 7.9D-01, -1.3D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.556977 8 Br s 210 15.552467 8 Br s
208 -14.088583 8 Br s 241 -14.043076 8 Br dxx
244 -13.080472 8 Br dyy 246 -12.529682 8 Br dzz
156 -9.543314 6 C px 282 8.642839 9 C s
252 -7.616579 8 Br dzz 126 7.550369 5 C s
Vector 275 Occ=0.000000D+00 E= 1.989859D+00
MO Center= 1.3D+00, 1.6D-01, 9.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.019606 4 C s 126 -6.149656 5 C s
68 -5.985542 3 C s 157 4.619526 6 C py
39 3.853976 2 C s 69 -3.654601 3 C px
112 -3.445769 4 C dxy 371 -3.422032 12 C py
127 3.135064 5 C px 83 -3.069024 3 C dxy
Vector 276 Occ=0.000000D+00 E= 1.991380D+00
MO Center= 6.6D-01, 7.7D-01, -3.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.524866 4 C s 126 -7.433962 5 C s
68 -7.202116 3 C s 157 5.342429 6 C py
69 -4.566991 3 C px 39 4.498614 2 C s
112 -4.339556 4 C dxy 83 -3.884585 3 C dxy
371 -3.847288 12 C py 127 3.744377 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014411D+00
MO Center= -1.8D+00, 8.2D-01, -5.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.178652 8 Br s 311 3.034758 10 C s
340 -2.974572 11 C s 55 -2.468019 2 C dxz
282 -2.317597 9 C s 184 1.995845 7 C s
157 1.896537 6 C py 371 -1.904077 12 C py
68 -1.823117 3 C s 26 -1.771579 1 O dxz
Vector 278 Occ=0.000000D+00 E= 2.016868D+00
MO Center= -9.5D-01, -1.3D+00, -8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.859673 10 C s 340 -10.947242 11 C s
209 10.475247 8 Br s 282 -9.095668 9 C s
369 6.417716 12 C s 184 6.302255 7 C s
157 5.267157 6 C py 185 -5.234291 7 C px
283 5.219454 9 C px 326 -5.177704 10 C dxy
Vector 279 Occ=0.000000D+00 E= 2.038289D+00
MO Center= 2.4D+00, -8.9D-01, 1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.233977 8 Br fyyz 270 -2.144219 8 Br fyyz
262 -1.185008 8 Br fzzz 209 1.154421 8 Br s
257 0.976841 8 Br fxyz 272 0.891259 8 Br fzzz
267 -0.619173 8 Br fxyz 255 0.487546 8 Br fxxz
265 -0.472489 8 Br fxxz 340 -0.459774 11 C s
Vector 280 Occ=0.000000D+00 E= 2.065034D+00
MO Center= 3.2D-01, 5.1D-02, -1.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.812128 8 Br s 210 4.241744 8 Br s
370 -3.599551 12 C px 241 -3.552693 8 Br dxx
246 -3.520955 8 Br dzz 340 -3.516689 11 C s
208 -3.309368 8 Br s 315 3.300023 10 C s
188 -3.051458 7 C s 56 -2.400395 2 C dyy
Vector 281 Occ=0.000000D+00 E= 2.068844D+00
MO Center= 1.9D+00, -5.9D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.048527 8 Br fxyz 267 -2.845560 8 Br fxyz
209 -2.374717 8 Br s 243 -1.629993 8 Br dxz
219 1.448670 8 Br pz 255 -1.387488 8 Br fxxz
237 1.329918 8 Br dxz 162 -1.047280 6 C pz
210 -0.927747 8 Br s 191 0.908644 7 C pz
Vector 282 Occ=0.000000D+00 E= 2.074890D+00
MO Center= 2.0D+00, -9.4D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.628709 8 Br pz 243 -2.580152 8 Br dxz
257 -2.241328 8 Br fxyz 255 -2.212378 8 Br fxxz
237 2.117396 8 Br dxz 209 -1.842782 8 Br s
216 1.507376 8 Br pz 270 -1.486145 8 Br fyyz
267 1.477328 8 Br fxyz 265 1.112721 8 Br fxxz
Vector 283 Occ=0.000000D+00 E= 2.084221D+00
MO Center= 1.5D+00, -9.3D-01, 4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.683230 8 Br s 210 6.770501 8 Br s
244 -6.220862 8 Br dyy 208 -5.922099 8 Br s
282 5.840244 9 C s 184 -5.189017 7 C s
241 -4.970992 8 Br dxx 246 -4.846405 8 Br dzz
311 -4.834314 10 C s 340 4.280042 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107633D+00
MO Center= 8.6D-01, -3.3D-01, 1.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.513044 8 Br s 210 12.180950 8 Br s
369 -10.302678 12 C s 246 -9.642049 8 Br dzz
208 -9.413626 8 Br s 244 -8.358671 8 Br dyy
156 -8.112217 6 C px 241 -7.061196 8 Br dxx
370 -6.175825 12 C px 188 -5.494199 7 C s
Vector 285 Occ=0.000000D+00 E= 2.116433D+00
MO Center= 2.3D+00, -8.6D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.357888 8 Br s 255 -2.839592 8 Br fxxz
265 2.355535 8 Br fxxz 243 1.671907 8 Br dxz
210 1.546980 8 Br s 260 1.394106 8 Br fyyz
249 -1.308511 8 Br dxz 208 -1.296569 8 Br s
246 -1.241957 8 Br dzz 237 -1.199080 8 Br dxz
Vector 286 Occ=0.000000D+00 E= 2.125043D+00
MO Center= 1.3D+00, -6.8D-02, 5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.226591 7 C px 155 4.602043 6 C s
209 3.676218 8 Br s 169 3.090120 6 C dxx
383 -2.865569 12 C dxx 141 2.733974 5 C dxy
157 -2.666967 6 C py 184 -2.480349 7 C s
186 -2.409910 7 C py 218 -2.339391 8 Br py
Vector 287 Occ=0.000000D+00 E= 2.146650D+00
MO Center= 9.4D-01, -4.3D-01, 2.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.024474 8 Br s 155 7.009687 6 C s
186 -6.738046 7 C py 184 -6.538703 7 C s
218 5.334495 8 Br py 157 -5.114347 6 C py
210 4.879925 8 Br s 156 3.475571 6 C px
283 -3.424367 9 C px 93 -3.381904 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180458D+00
MO Center= -5.0D-01, 1.2D-01, -2.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.554266 12 C dyy 97 -4.153293 4 C s
40 -3.925593 2 C px 68 3.873681 3 C s
282 -3.642661 9 C s 126 3.549133 5 C s
209 3.446202 8 Br s 430 -3.301108 17 H s
297 -3.185800 9 C dxy 315 -2.975610 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217433D+00
MO Center= 1.4D+00, -1.6D-01, 4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.330255 8 Br s 155 -8.982978 6 C s
186 7.481484 7 C py 340 6.518384 11 C s
282 6.138806 9 C s 218 -5.912292 8 Br py
210 5.584350 8 Br s 189 -5.186335 7 C px
156 -4.207207 6 C px 311 -3.595543 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249468D+00
MO Center= -8.2D-01, 6.6D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.122220 8 Br s 140 8.050918 5 C dxx
420 -7.132765 16 H s 122 6.402029 5 C s
114 -5.686695 4 C dyy 410 5.210850 15 H s
93 -4.970880 4 C s 210 4.566813 8 Br s
126 -4.501416 5 C s 172 -4.407640 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254741D+00
MO Center= 1.1D+00, -1.6D-01, 4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.903370 8 Br s 210 7.509023 8 Br s
155 -6.524734 6 C s 244 -5.063224 8 Br dyy
208 -4.975905 8 Br s 400 -4.825538 14 H s
223 -4.781966 8 Br px 246 -4.720949 8 Br dzz
268 4.240395 8 Br fxzz 241 -4.119745 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.294828D+00
MO Center= -4.2D-01, -1.8D-01, -3.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.567545 10 C dyy 209 7.515473 8 Br s
440 -7.544206 18 H s 307 7.162894 10 C s
354 -6.489945 11 C dxx 410 -5.597570 15 H s
450 5.513198 19 H s 400 5.334609 14 H s
336 -5.296367 11 C s 210 5.075455 8 Br s
Vector 293 Occ=0.000000D+00 E= 2.339396D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.557507 8 Br pz 216 15.212033 8 Br pz
222 -8.916436 8 Br pz 265 -8.660745 8 Br fxxz
270 -8.648312 8 Br fyyz 272 -8.647898 8 Br fzzz
255 -7.513369 8 Br fxxz 260 -7.481972 8 Br fyyz
262 -7.480135 8 Br fzzz 225 4.695346 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344872D+00
MO Center= -1.4D-01, -1.7D-01, -1.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.381401 8 Br s 210 10.479721 8 Br s
184 -8.962116 7 C s 223 -6.562371 8 Br px
39 -6.152459 2 C s 450 -6.097056 19 H s
217 -5.961097 8 Br px 354 5.815717 11 C dxx
189 -5.521796 7 C px 384 5.095164 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.367531D+00
MO Center= -1.6D+00, 6.1D-01, -6.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.203097 1 O s 390 -6.933763 13 H s
155 6.765814 6 C s 184 -6.775447 7 C s
218 5.873576 8 Br py 140 5.139067 5 C dxx
420 -5.163151 16 H s 12 4.572395 1 O py
311 -4.405361 10 C s 410 4.419953 15 H s
Vector 296 Occ=0.000000D+00 E= 2.407443D+00
MO Center= -2.0D-01, 2.1D-01, -9.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.909939 8 Br s 184 -7.048922 7 C s
10 -6.986991 1 O s 210 6.150551 8 Br s
218 6.045912 8 Br py 223 -5.046151 8 Br px
217 -4.157150 8 Br px 390 3.781780 13 H s
384 3.710690 12 C dxy 254 -3.625021 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438506D+00
MO Center= -2.2D+00, 7.6D-01, -7.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.729977 8 Br s 10 -10.495268 1 O s
39 -7.975775 2 C s 53 7.694207 2 C dxx
354 7.709327 11 C dxx 369 7.059208 12 C s
450 -6.976587 19 H s 440 6.909604 18 H s
68 6.755137 3 C s 311 6.255108 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484815D+00
MO Center= 1.3D-01, 4.2D-01, -1.7D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.896219 5 C s 209 9.016795 8 Br s
97 -8.927065 4 C s 282 -8.203950 9 C s
140 -7.615987 5 C dxx 410 -7.275893 15 H s
420 7.087489 16 H s 112 6.413143 4 C dxy
114 5.998265 4 C dyy 198 -5.910129 7 C dxx
Vector 299 Occ=0.000000D+00 E= 2.495214D+00
MO Center= 4.4D-01, -7.9D-02, 5.7D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 21.713458 8 Br s 210 8.983681 8 Br s
185 -7.599704 7 C px 217 -5.859528 8 Br px
184 -5.695269 7 C s 246 -5.580827 8 Br dzz
244 -5.463632 8 Br dyy 170 5.319914 6 C dxy
208 -5.166398 8 Br s 68 -5.135361 3 C s
Vector 300 Occ=0.000000D+00 E= 2.541803D+00
MO Center= 1.0D+00, -4.5D-01, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.652979 8 Br py 215 11.827180 8 Br py
264 -7.792803 8 Br fxxy 184 7.198932 7 C s
311 7.079629 10 C s 221 -7.016879 8 Br py
269 -6.990916 8 Br fyyy 271 -6.909442 8 Br fyzz
210 -6.534718 8 Br s 340 -6.489107 11 C s
Vector 301 Occ=0.000000D+00 E= 2.561940D+00
MO Center= -1.4D+00, 9.7D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.024190 8 Br py 68 8.571587 3 C s
97 -8.367658 4 C s 215 7.452731 8 Br py
189 6.624447 7 C px 83 6.030406 3 C dxy
209 -5.961291 8 Br s 112 5.651629 4 C dxy
160 -5.651051 6 C px 54 5.606987 2 C dxy
Vector 302 Occ=0.000000D+00 E= 2.611785D+00
MO Center= -3.2D-01, 8.9D-02, -2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.511610 8 Br s 209 -9.210662 8 Br s
184 9.064929 7 C s 217 9.001375 8 Br px
170 8.762083 6 C dxy 384 8.540875 12 C dxy
189 7.018485 7 C px 223 6.098465 8 Br px
155 -5.203632 6 C s 214 5.205772 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.634192D+00
MO Center= -7.7D-01, 6.4D-01, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.640847 8 Br px 170 2.621247 6 C dxy
384 2.557947 12 C dxy 210 -2.207946 8 Br s
184 2.157953 7 C s 219 -2.121654 8 Br pz
189 1.772652 7 C px 223 1.602130 8 Br px
214 1.529272 8 Br px 266 -1.323790 8 Br fxyy
Vector 304 Occ=0.000000D+00 E= 2.649733D+00
MO Center= -8.2D-01, -4.8D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.604494 7 C pz 310 0.596024 10 C pz
219 0.590120 8 Br pz 281 0.561168 9 C pz
38 -0.537492 2 C pz 306 -0.525018 10 C pz
179 -0.508415 7 C pz 339 0.505927 11 C pz
96 -0.500439 4 C pz 191 0.499589 7 C pz
Vector 305 Occ=0.000000D+00 E= 2.779269D+00
MO Center= -1.8D+00, 8.5D-01, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.955024 8 Br px 209 10.995651 8 Br s
214 6.855221 8 Br px 189 5.236095 7 C px
263 -4.273990 8 Br fxxx 266 -4.151666 8 Br fxyy
268 -4.170343 8 Br fxzz 210 -4.126753 8 Br s
220 -4.036415 8 Br px 39 3.901660 2 C s
Vector 306 Occ=0.000000D+00 E= 2.792108D+00
MO Center= -1.6D+00, 3.9D-01, -8.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.227363 8 Br px 209 1.090756 8 Br s
376 -1.009324 12 C pz 67 0.918109 3 C pz
339 -0.865236 11 C pz 162 0.776314 6 C pz
214 0.704776 8 Br px 63 -0.680274 3 C pz
335 0.646650 11 C pz 368 -0.601390 12 C pz
Vector 307 Occ=0.000000D+00 E= 2.806603D+00
MO Center= -5.9D-01, -4.8D-01, -4.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.257096 8 Br s 217 6.808110 8 Br px
214 3.900550 8 Br px 208 -2.675899 8 Br s
263 -2.607832 8 Br fxxx 268 -2.497647 8 Br fxzz
246 -2.440838 8 Br dzz 241 -2.411500 8 Br dxx
244 -2.370072 8 Br dyy 220 -2.307799 8 Br px
Vector 308 Occ=0.000000D+00 E= 2.813269D+00
MO Center= -8.2D-02, 7.0D-01, 1.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 15.455287 8 Br s 217 13.351806 8 Br px
214 7.648103 8 Br px 208 -5.090231 8 Br s
263 -4.931997 8 Br fxxx 282 4.850321 9 C s
241 -4.815950 8 Br dxx 268 -4.661717 8 Br fxzz
246 -4.573799 8 Br dzz 220 -4.476159 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.821726D+00
MO Center= -1.8D-01, 8.4D-01, -4.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.388606 8 Br s 217 9.219701 8 Br px
214 5.280367 8 Br px 282 3.587820 9 C s
208 -3.440350 8 Br s 263 -3.364678 8 Br fxxx
241 -3.307167 8 Br dxx 268 -3.211650 8 Br fxzz
220 -3.082889 8 Br px 246 -3.066200 8 Br dzz
Vector 310 Occ=0.000000D+00 E= 2.838830D+00
MO Center= -8.5D-01, -5.7D-01, -5.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.098740 9 C pz 162 -0.823219 6 C pz
277 -0.783411 9 C pz 376 0.769741 12 C pz
368 0.764118 12 C pz 267 0.646943 8 Br fxyz
202 0.573750 7 C dyz 364 -0.539201 12 C pz
154 -0.533863 6 C pz 96 0.519379 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841978D+00
MO Center= -7.9D-01, 7.5D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.873882 5 C pz 310 0.693870 10 C pz
67 -0.687376 3 C pz 121 -0.621370 5 C pz
96 -0.591443 4 C pz 38 0.560679 2 C pz
339 -0.547351 11 C pz 63 0.496313 3 C pz
306 -0.495594 10 C pz 46 0.481357 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895283D+00
MO Center= -6.6D-01, 1.8D+00, -4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.846757 12 C s 156 6.220125 6 C px
370 5.660527 12 C px 217 -5.417809 8 Br px
40 -4.647046 2 C px 155 -4.513766 6 C s
410 4.207304 15 H s 10 -4.149169 1 O s
68 3.906119 3 C s 189 -3.282761 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917447D+00
MO Center= -1.0D+00, -1.1D+00, -6.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.002394 8 Br s 155 -8.584263 6 C s
185 -6.336615 7 C px 39 6.215643 2 C s
217 5.156298 8 Br px 440 -4.956526 18 H s
157 4.640984 6 C py 184 4.549326 7 C s
370 4.005691 12 C px 208 -3.900445 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925491D+00
MO Center= -8.9D-01, 3.0D-01, -4.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.033209 6 C pz 154 0.979962 6 C pz
209 0.983663 8 Br s 38 -0.784002 2 C pz
368 0.778181 12 C pz 150 -0.649831 6 C pz
155 -0.636397 6 C s 183 -0.603554 7 C pz
202 -0.606396 7 C dyz 281 -0.585766 9 C pz
Vector 315 Occ=0.000000D+00 E= 3.026227D+00
MO Center= -7.2D-01, -3.9D-02, -4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.161466 8 Br s 217 5.091430 8 Br px
184 4.082671 7 C s 156 -3.453920 6 C px
369 -3.282250 12 C s 370 -3.265214 12 C px
214 2.935010 8 Br px 430 -2.836857 17 H s
186 2.650900 7 C py 283 2.607930 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042700D+00
MO Center= -8.0D-01, 5.6D-01, -5.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.660226 9 C s 68 4.358131 3 C s
420 -4.109159 16 H s 157 3.720244 6 C py
127 3.634157 5 C px 340 -3.511197 11 C s
126 -3.471645 5 C s 341 -3.440175 11 C px
371 -3.417543 12 C py 450 -3.322498 19 H s
Vector 317 Occ=0.000000D+00 E= 3.050240D+00
MO Center= -9.3D-01, 3.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.712703 8 Br fxyz 191 0.708994 7 C pz
162 -0.639581 6 C pz 51 0.628588 2 C dyz
323 0.613942 10 C dyz 379 0.596190 12 C dxz
165 -0.526930 6 C dxz 184 0.529275 7 C s
350 0.516938 11 C dxz 138 0.506640 5 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065771D+00
MO Center= -1.1D+00, -9.9D-01, -6.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.255705 8 Br s 184 4.726807 7 C s
217 3.919500 8 Br px 282 -3.638378 9 C s
214 2.218315 8 Br px 283 2.227625 9 C px
185 -2.169730 7 C px 341 2.080555 11 C px
430 -2.055304 17 H s 284 -1.934372 9 C py
Vector 319 Occ=0.000000D+00 E= 3.079653D+00
MO Center= -4.1D-01, 1.6D+00, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.929487 8 Br s 39 -5.253164 2 C s
370 -4.622414 12 C px 155 4.391421 6 C s
217 3.709939 8 Br px 218 -3.618772 8 Br py
184 3.569463 7 C s 127 3.456394 5 C px
156 -3.225066 6 C px 208 -2.480164 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.083197D+00
MO Center= -8.6D-01, 5.8D-01, -5.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.502130 8 Br s 39 -1.634426 2 C s
155 1.582320 6 C s 370 -1.499978 12 C px
217 1.268540 8 Br px 218 -1.192937 8 Br py
127 1.152848 5 C px 162 1.100846 6 C pz
156 -1.048998 6 C px 376 -1.025151 12 C pz
Vector 321 Occ=0.000000D+00 E= 3.134913D+00
MO Center= -7.7D-01, 9.9D-01, -4.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.122449 6 C pz 368 -0.969632 12 C pz
162 0.896275 6 C pz 158 -0.886591 6 C pz
376 -0.861854 12 C pz 372 0.800255 12 C pz
96 0.755738 4 C pz 67 -0.733627 3 C pz
150 -0.704188 6 C pz 142 0.648088 5 C dxz
Vector 322 Occ=0.000000D+00 E= 3.151873D+00
MO Center= -8.2D-01, -2.5D-01, -5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.959284 7 C pz 339 -0.897606 11 C pz
387 -0.792264 12 C dyz 310 0.785515 10 C pz
329 0.750641 10 C dyz 173 0.737622 6 C dyz
356 -0.723108 11 C dxz 300 -0.686587 9 C dyz
38 0.679957 2 C pz 281 -0.683215 9 C pz
Vector 323 Occ=0.000000D+00 E= 3.206655D+00
MO Center= -1.7D+00, 9.0D-01, -7.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.974878 1 O s 68 -3.429112 3 C s
39 3.309412 2 C s 14 -2.940706 1 O s
156 2.845706 6 C px 40 2.305003 2 C px
155 2.244764 6 C s 186 -2.188404 7 C py
27 -1.823094 1 O dyy 341 -1.781384 11 C px
Vector 324 Occ=0.000000D+00 E= 3.209807D+00
MO Center= -9.7D-01, 2.7D-01, -6.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.276319 1 O s 323 -0.794837 10 C dyz
107 0.665801 4 C dxz 39 0.643610 2 C s
14 -0.637175 1 O s 78 -0.628992 3 C dxz
138 0.621636 5 C dyz 294 -0.572310 9 C dyz
51 0.504238 2 C dyz 329 0.504781 10 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215609D+00
MO Center= -8.0D-01, 2.2D-02, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.838459 10 C dxz 292 0.785431 9 C dxz
109 0.665816 4 C dyz 352 -0.602446 11 C dyz
10 -0.580035 1 O s 68 0.568525 3 C s
327 0.532900 10 C dxz 298 -0.527795 9 C dxz
80 0.506225 3 C dyz 196 -0.507487 7 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226241D+00
MO Center= -1.0D+00, 1.5D-01, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.430582 7 C s 155 -4.340703 6 C s
340 4.106404 11 C s 68 3.997834 3 C s
282 3.875163 9 C s 186 3.324457 7 C py
209 -2.335233 8 Br s 10 -2.285169 1 O s
440 -2.295329 18 H s 40 -2.256614 2 C px
Vector 327 Occ=0.000000D+00 E= 3.256055D+00
MO Center= -9.8D-01, -1.1D-01, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.655888 6 C s 157 -4.531266 6 C py
185 3.896773 7 C px 370 -3.794047 12 C px
186 -3.529111 7 C py 209 -3.488094 8 Br s
184 -3.438829 7 C s 39 -3.295021 2 C s
371 2.556638 12 C py 41 2.438619 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297534D+00
MO Center= -8.7D-01, 1.8D+00, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.924675 5 C dxz 86 0.906082 3 C dyz
80 -0.843822 3 C dyz 49 0.799555 2 C dxz
115 -0.720107 4 C dyz 142 -0.662856 5 C dxz
51 0.653124 2 C dyz 109 0.606103 4 C dyz
57 -0.481934 2 C dyz 55 -0.453554 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307496D+00
MO Center= -1.3D+00, 7.2D-01, -6.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.017866 1 O s 369 -5.540668 12 C s
155 5.376752 6 C s 68 -5.086831 3 C s
370 -5.028730 12 C px 156 -4.683093 6 C px
40 3.562410 2 C px 217 -3.342225 8 Br px
184 3.114381 7 C s 210 2.105120 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.315364D+00
MO Center= -9.8D-01, -9.3D-02, -5.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.564041 7 C s 126 6.170084 5 C s
39 -5.931383 2 C s 156 -5.429583 6 C px
369 -4.343822 12 C s 370 -4.192141 12 C px
340 -3.965546 11 C s 68 3.016305 3 C s
97 -2.998033 4 C s 99 2.696775 4 C py
Vector 331 Occ=0.000000D+00 E= 3.318071D+00
MO Center= -7.7D-01, -9.7D-01, -5.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.913267 9 C dyz 300 -0.894137 9 C dyz
350 -0.811827 11 C dxz 356 0.750146 11 C dxz
196 -0.702310 7 C dyz 202 0.630902 7 C dyz
156 0.625938 6 C px 327 -0.598936 10 C dxz
321 0.593628 10 C dxz 370 0.558902 12 C px
Vector 332 Occ=0.000000D+00 E= 3.335977D+00
MO Center= -1.6D+00, 2.7D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.201913 1 O s 282 -3.465655 9 C s
40 3.308535 2 C px 340 -3.241599 11 C s
370 -3.104972 12 C px 410 -2.918472 15 H s
97 2.654573 4 C s 384 -2.562884 12 C dxy
170 -2.294756 6 C dxy 371 -1.906974 12 C py
Vector 333 Occ=0.000000D+00 E= 3.355915D+00
MO Center= -1.0D+00, 7.5D-02, -6.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.284168 4 C s 369 -1.658332 12 C s
156 -1.336210 6 C px 10 1.129851 1 O s
155 0.949651 6 C s 370 -0.932395 12 C px
40 0.822392 2 C px 311 -0.820641 10 C s
352 0.776925 11 C dyz 69 -0.768725 3 C px
Vector 334 Occ=0.000000D+00 E= 3.360556D+00
MO Center= -8.7D-01, 7.6D-01, -5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.527833 4 C s 369 -4.908928 12 C s
10 4.436321 1 O s 156 -4.440800 6 C px
155 4.410555 6 C s 370 -3.377380 12 C px
69 -2.995197 3 C px 209 -2.968215 8 Br s
400 -2.969224 14 H s 311 -2.807687 10 C s
Vector 335 Occ=0.000000D+00 E= 3.371343D+00
MO Center= -5.9D-01, 9.1D-01, -3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 2.175789 10 C s 155 -1.462986 6 C s
282 -1.288267 9 C s 369 0.867785 12 C s
167 0.856943 6 C dyz 430 -0.829536 17 H s
78 -0.817402 3 C dxz 126 0.806582 5 C s
370 0.779962 12 C px 185 -0.758882 7 C px
Vector 336 Occ=0.000000D+00 E= 3.379201D+00
MO Center= -8.2D-01, -8.1D-02, -5.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.438679 10 C s 155 -6.573513 6 C s
282 -6.100001 9 C s 430 -3.914671 17 H s
217 -3.859995 8 Br px 126 3.676077 5 C s
450 -3.607988 19 H s 283 3.295834 9 C px
185 -3.222544 7 C px 370 3.236527 12 C px
Vector 337 Occ=0.000000D+00 E= 3.385049D+00
MO Center= -7.9D-01, 1.0D+00, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.097966 6 C dxy 384 2.998336 12 C dxy
68 2.744042 3 C s 369 2.496638 12 C s
209 -2.425117 8 Br s 217 -2.390214 8 Br px
440 2.096550 18 H s 39 -1.905524 2 C s
103 -1.802788 4 C py 54 1.758925 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395457D+00
MO Center= -1.1D+00, 5.6D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.436131 12 C s 155 5.832485 6 C s
68 -3.736373 3 C s 282 -3.631297 9 C s
311 -3.605743 10 C s 186 -3.362653 7 C py
39 3.214120 2 C s 97 -3.022311 4 C s
156 2.922662 6 C px 209 2.129236 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408464D+00
MO Center= -1.1D+00, 5.4D-01, -6.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.429296 12 C s 39 -4.925464 2 C s
340 -4.716844 11 C s 282 -3.833585 9 C s
155 3.357708 6 C s 40 -3.298682 2 C px
341 -3.211215 11 C px 97 -2.782701 4 C s
440 2.534028 18 H s 209 -2.431603 8 Br s
Vector 340 Occ=0.000000D+00 E= 3.440922D+00
MO Center= -3.0D-01, 5.7D-01, -3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.414713 7 C s 282 -4.040932 9 C s
284 -2.821245 9 C py 39 -2.792622 2 C s
185 -2.719273 7 C px 370 -2.541639 12 C px
156 -2.511791 6 C px 209 2.400254 8 Br s
311 2.390014 10 C s 430 -2.334779 17 H s
Vector 341 Occ=0.000000D+00 E= 3.459933D+00
MO Center= -1.3D+00, 5.7D-01, -6.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.872048 6 C pz 372 -0.790768 12 C pz
51 0.786442 2 C dyz 107 -0.772513 4 C dxz
55 0.763939 2 C dxz 352 -0.736519 11 C dyz
292 -0.732762 9 C dxz 49 -0.725085 2 C dxz
376 0.709906 12 C pz 162 -0.678191 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.473007D+00
MO Center= -6.8D-01, -2.3D-01, -5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.510762 10 C s 282 -5.970568 9 C s
217 4.641586 8 Br px 369 4.560672 12 C s
155 -4.391343 6 C s 340 -3.829997 11 C s
126 3.520644 5 C s 39 -3.260137 2 C s
313 2.738700 10 C py 214 2.583745 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492907D+00
MO Center= -4.7D-01, -2.8D-01, -4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.762089 7 C pz 321 0.765328 10 C dxz
294 -0.755269 9 C dyz 68 0.739138 3 C s
285 0.704703 9 C pz 196 -0.695182 7 C dyz
171 0.680816 6 C dxz 97 -0.672615 4 C s
300 0.636214 9 C dyz 165 -0.625624 6 C dxz
Vector 344 Occ=0.000000D+00 E= 3.498491D+00
MO Center= -8.5D-01, -9.9D-02, -5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.684214 3 C s 97 -5.904017 4 C s
340 5.658350 11 C s 40 -4.358214 2 C px
217 -4.184368 8 Br px 311 -3.944027 10 C s
39 -3.588656 2 C s 370 3.301042 12 C px
155 -3.251513 6 C s 70 -3.186885 3 C py
Vector 345 Occ=0.000000D+00 E= 3.510977D+00
MO Center= -6.2D-01, 4.6D-01, -4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.083312 11 C s 369 -6.689779 12 C s
311 -5.846481 10 C s 97 5.694497 4 C s
68 -5.460741 3 C s 126 -5.311354 5 C s
155 5.116181 6 C s 157 5.104786 6 C py
282 4.795989 9 C s 127 4.265439 5 C px
Vector 346 Occ=0.000000D+00 E= 3.528445D+00
MO Center= -1.2D+00, 6.3D-01, -6.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.801911 5 C s 371 -4.865883 12 C py
97 -3.716745 4 C s 99 2.898939 4 C py
10 2.809259 1 O s 40 2.744918 2 C px
156 -2.529293 6 C px 341 -2.503331 11 C px
185 2.362186 7 C px 284 2.356555 9 C py
Vector 347 Occ=0.000000D+00 E= 3.532064D+00
MO Center= -1.0D+00, 6.0D-01, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.956664 5 C s 371 -3.464083 12 C py
282 2.630600 9 C s 40 2.455199 2 C px
156 -2.414336 6 C px 10 2.391721 1 O s
97 -2.072678 4 C s 284 2.057475 9 C py
185 2.014231 7 C px 99 1.958292 4 C py
Vector 348 Occ=0.000000D+00 E= 3.548125D+00
MO Center= -8.2D-01, 3.0D-01, -5.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.332117 10 C s 369 10.256977 12 C s
97 -9.799802 4 C s 68 9.660677 3 C s
155 -9.104552 6 C s 282 -8.977110 9 C s
340 -6.528595 11 C s 370 6.247759 12 C px
156 5.970204 6 C px 184 5.054139 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568952D+00
MO Center= -8.8D-01, 1.7D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.975092 9 C dxz 84 0.899999 3 C dxz
113 0.863205 4 C dxz 292 0.846625 9 C dxz
327 -0.845938 10 C dxz 78 -0.752935 3 C dxz
381 0.750637 12 C dyz 107 -0.730326 4 C dxz
387 -0.725187 12 C dyz 314 -0.680153 10 C pz
Vector 350 Occ=0.000000D+00 E= 3.580912D+00
MO Center= -8.7D-01, 1.1D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.361000 11 C s 97 -3.762563 4 C s
184 -3.594765 7 C s 311 -2.776728 10 C s
217 -2.652804 8 Br px 127 -2.561883 5 C px
39 -2.536077 2 C s 99 2.178605 4 C py
371 2.167583 12 C py 126 2.074543 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589744D+00
MO Center= -1.0D+00, 1.1D+00, -5.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.028240 6 C dxz 57 0.965117 2 C dyz
165 -0.876172 6 C dxz 144 0.824036 5 C dyz
51 -0.759329 2 C dyz 86 0.723245 3 C dyz
55 0.712097 2 C dxz 138 -0.707513 5 C dyz
142 -0.691261 5 C dxz 49 -0.649347 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599242D+00
MO Center= -7.6D-01, 4.3D-01, -5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.157363 12 C dxz 162 1.006385 6 C pz
376 -0.923446 12 C pz 379 -0.918199 12 C dxz
171 0.771328 6 C dxz 115 -0.698573 4 C dyz
113 0.678228 4 C dxz 107 -0.673678 4 C dxz
109 0.674071 4 C dyz 329 -0.660113 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616786D+00
MO Center= -8.9D-01, -5.7D-01, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.060340 7 C dyz 162 0.965020 6 C pz
196 -0.929607 7 C dyz 358 0.880512 11 C dyz
356 -0.837666 11 C dxz 385 0.826195 12 C dxz
352 -0.815150 11 C dyz 379 -0.696462 12 C dxz
376 -0.679348 12 C pz 329 0.657528 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622864D+00
MO Center= -7.6D-01, 1.8D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.971472 3 C s 39 -6.203995 2 C s
282 -6.055916 9 C s 369 5.373364 12 C s
156 4.979480 6 C px 184 4.866355 7 C s
155 -4.512419 6 C s 370 4.111380 12 C px
185 -3.061085 7 C px 340 2.931730 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632705D+00
MO Center= -1.0D+00, -2.3D-02, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.389316 5 C s 184 -4.236427 7 C s
97 -4.102464 4 C s 282 3.248047 9 C s
369 2.736258 12 C s 189 -2.521862 7 C px
127 -2.223759 5 C px 342 -2.134626 11 C py
160 1.996498 6 C px 10 1.956803 1 O s
Vector 356 Occ=0.000000D+00 E= 3.658064D+00
MO Center= -1.0D+00, -5.0D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.280432 11 C dxz 387 1.273790 12 C dyz
381 -0.962008 12 C dyz 142 0.812226 5 C dxz
343 0.795556 11 C pz 329 -0.781006 10 C dyz
372 -0.738113 12 C pz 327 -0.712215 10 C dxz
173 0.707586 6 C dyz 350 -0.699509 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.672693D+00
MO Center= -7.3D-01, 5.5D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.959466 6 C s 369 -8.552292 12 C s
311 -7.522719 10 C s 97 7.155124 4 C s
282 6.191852 9 C s 126 -4.831167 5 C s
340 4.838528 11 C s 68 -4.487508 3 C s
184 -4.203684 7 C s 370 -4.155706 12 C px
Vector 358 Occ=0.000000D+00 E= 3.691439D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.590367 2 C dxz 86 1.324640 3 C dyz
115 -1.237901 4 C dyz 142 1.149952 5 C dxz
158 1.125940 6 C pz 200 1.074577 7 C dxz
387 -1.014637 12 C dyz 372 -1.002977 12 C pz
42 0.976539 2 C pz 71 -0.965687 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717646D+00
MO Center= -9.7D-01, 6.3D-01, -4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.173444 9 C dyz 200 1.088726 7 C dxz
329 -0.990937 10 C dyz 86 -0.888622 3 C dyz
115 0.875944 4 C dyz 144 0.869785 5 C dyz
340 0.864212 11 C s 138 -0.738170 5 C dyz
57 -0.733658 2 C dyz 113 -0.725874 4 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727775D+00
MO Center= -1.2D+00, 5.1D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.173427 11 C s 157 -10.682718 6 C py
369 -9.785401 12 C s 371 9.526351 12 C py
126 9.339688 5 C s 185 6.309834 7 C px
184 -6.177905 7 C s 156 -5.210922 6 C px
282 5.031523 9 C s 311 -4.141904 10 C s
Vector 361 Occ=0.000000D+00 E= 3.740279D+00
MO Center= -9.7D-01, 7.2D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.682010 5 C s 39 -11.230471 2 C s
157 -9.536257 6 C py 371 9.320653 12 C py
97 -8.560018 4 C s 68 8.236529 3 C s
340 7.572986 11 C s 40 -6.017931 2 C px
185 5.734264 7 C px 311 -5.323524 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750603D+00
MO Center= -5.5D-01, 1.1D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.016733 7 C s 39 8.382235 2 C s
282 -6.907960 9 C s 68 -6.676749 3 C s
97 6.469308 4 C s 311 6.447766 10 C s
155 -6.410074 6 C s 340 -6.096417 11 C s
371 -4.041124 12 C py 341 -3.886815 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775622D+00
MO Center= -1.3D+00, 4.4D-01, -6.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.390280 3 C s 39 7.230661 2 C s
126 -5.693376 5 C s 97 5.117265 4 C s
184 4.471053 7 C s 282 -4.462580 9 C s
155 3.771906 6 C s 369 -3.586068 12 C s
157 3.497239 6 C py 70 3.380974 3 C py
Vector 364 Occ=0.000000D+00 E= 3.777889D+00
MO Center= -1.8D+00, 8.3D-01, -6.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.264554 3 C s 39 3.958873 2 C s
126 -3.228761 5 C s 97 2.853828 4 C s
282 -2.727569 9 C s 184 2.576803 7 C s
155 2.269257 6 C s 369 -2.010277 12 C s
127 1.982663 5 C px 157 1.973346 6 C py
Vector 365 Occ=0.000000D+00 E= 3.816647D+00
MO Center= -6.8D-01, -1.3D-01, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.464080 6 C dyz 387 -2.258720 12 C dyz
202 1.539916 7 C dyz 298 1.348961 9 C dxz
358 -1.224792 11 C dyz 142 1.185654 5 C dxz
327 1.191433 10 C dxz 55 1.109239 2 C dxz
171 -1.111178 6 C dxz 167 -1.077515 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.835132D+00
MO Center= -9.6D-01, 1.5D+00, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.371291 7 C s 155 14.279005 6 C s
340 13.574853 11 C s 369 -13.290346 12 C s
311 -10.740212 10 C s 282 10.333985 9 C s
371 6.977981 12 C py 157 -6.542235 6 C py
341 5.363620 11 C px 185 4.400692 7 C px
Vector 367 Occ=0.000000D+00 E= 3.852544D+00
MO Center= -1.6D+00, 7.9D-01, -6.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.189798 6 C s 369 -4.082977 12 C s
39 3.071603 2 C s 126 -2.846376 5 C s
68 -2.549283 3 C s 97 2.473670 4 C s
385 2.094208 12 C dxz 184 -2.055786 7 C s
171 1.884294 6 C dxz 57 -1.707165 2 C dyz
Vector 368 Occ=0.000000D+00 E= 3.858152D+00
MO Center= -1.0D+00, -7.1D-01, -6.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.697572 6 C s 369 -12.392123 12 C s
39 9.030041 2 C s 126 -8.972965 5 C s
68 -7.445315 3 C s 97 7.223479 4 C s
184 -6.638518 7 C s 340 5.099731 11 C s
311 -4.344883 10 C s 40 4.310423 2 C px
Vector 369 Occ=0.000000D+00 E= 3.878563D+00
MO Center= -6.4D-01, 2.7D-01, -4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.710367 12 C s 155 -13.027423 6 C s
126 12.574400 5 C s 39 -12.479655 2 C s
68 11.594391 3 C s 97 -9.548328 4 C s
157 -9.079045 6 C py 127 -6.274993 5 C px
186 -4.418847 7 C py 156 4.348698 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909889D+00
MO Center= -8.6D-01, 7.7D-01, -4.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.004941 12 C s 155 16.425920 6 C s
39 9.595683 2 C s 68 -8.985728 3 C s
184 -8.526158 7 C s 112 6.432236 4 C dxy
370 -6.367615 12 C px 40 6.130798 2 C px
97 5.960389 4 C s 156 -5.931881 6 C px
Vector 371 Occ=0.000000D+00 E= 3.932916D+00
MO Center= -9.5D-01, -7.0D-02, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.194333 7 C s 39 10.479330 2 C s
170 -9.266084 6 C dxy 282 -9.055121 9 C s
384 -8.999104 12 C dxy 311 7.688946 10 C s
326 7.682554 10 C dxy 155 -7.225275 6 C s
340 -7.036689 11 C s 97 6.689449 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954945D+00
MO Center= -1.1D+00, 2.3D+00, -6.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.777258 14 H pz 408 -0.665178 14 H pz
415 0.650090 15 H pz 80 -0.553403 3 C dyz
86 0.545014 3 C dyz 418 -0.507232 15 H pz
109 -0.479489 4 C dyz 200 -0.446197 7 C dxz
173 0.369504 6 C dyz 84 -0.360336 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967593D+00
MO Center= -1.5D+00, -1.4D+00, -1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.831093 6 C pz 445 0.816456 18 H pz
376 -0.698579 12 C pz 448 -0.668207 18 H pz
191 -0.639455 7 C pz 323 0.594427 10 C dyz
329 -0.481246 10 C dyz 455 0.464423 19 H pz
387 -0.435562 12 C dyz 435 0.431056 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998475D+00
MO Center= -6.3D-01, 1.9D+00, -4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.703956 14 H pz 408 -0.664026 14 H pz
415 -0.627475 15 H pz 86 0.624106 3 C dyz
418 0.568188 15 H pz 115 -0.504377 4 C dyz
435 -0.495502 17 H pz 300 0.480758 9 C dyz
80 -0.474523 3 C dyz 438 0.473907 17 H pz
Vector 375 Occ=0.000000D+00 E= 4.000041D+00
MO Center= -8.1D-01, -9.0D-01, -6.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.759209 17 H pz 356 0.711731 11 C dxz
68 0.700409 3 C s 97 -0.684529 4 C s
438 -0.682343 17 H pz 455 -0.622758 19 H pz
350 -0.597070 11 C dxz 458 0.579378 19 H pz
300 -0.557443 9 C dyz 112 0.545276 4 C dxy
Vector 376 Occ=0.000000D+00 E= 4.006702D+00
MO Center= -1.2D+00, 1.4D+00, -6.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.975668 3 C s 97 -5.974111 4 C s
112 5.083412 4 C dxy 410 -3.976324 15 H s
83 3.367200 3 C dxy 326 3.158313 10 C dxy
126 2.913946 5 C s 369 2.880230 12 C s
128 2.812946 5 C py 39 -2.783807 2 C s
Vector 377 Occ=0.000000D+00 E= 4.021346D+00
MO Center= -1.1D+00, -9.4D-01, -8.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.680841 10 C dyz 445 -0.644760 18 H pz
448 0.639198 18 H pz 356 -0.611530 11 C dxz
455 0.610151 19 H pz 458 -0.581205 19 H pz
142 0.521472 5 C dxz 425 0.483908 16 H pz
323 -0.478017 10 C dyz 435 0.465698 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041601D+00
MO Center= 1.4D-01, 9.3D-01, -2.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.065598 6 C pz 425 -0.903541 16 H pz
376 -0.875226 12 C pz 428 0.853982 16 H pz
142 -0.758205 5 C dxz 136 0.642342 5 C dxz
129 -0.579454 5 C pz 191 -0.558268 7 C pz
369 -0.557553 12 C s 184 -0.547917 7 C s
Vector 379 Occ=0.000000D+00 E= 4.042639D+00
MO Center= -2.3D+00, 1.2D+00, -8.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.254939 2 C s 369 -5.755454 12 C s
97 4.062945 4 C s 365 3.016628 12 C s
282 -2.599722 9 C s 126 -2.431015 5 C s
68 -2.372328 3 C s 297 -2.353440 9 C dxy
386 2.346699 12 C dyy 430 -2.340261 17 H s
Vector 380 Occ=0.000000D+00 E= 4.045740D+00
MO Center= -1.1D+00, 1.5D-01, -6.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.881240 6 C s 340 5.600924 11 C s
184 -5.533883 7 C s 311 -4.782638 10 C s
369 -4.665655 12 C s 140 3.843319 5 C dxx
126 -3.612198 5 C s 420 -3.528628 16 H s
97 2.945437 4 C s 186 -2.934901 7 C py
Vector 381 Occ=0.000000D+00 E= 4.065670D+00
MO Center= -8.5D-01, 3.7D-01, -5.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.810546 6 C s 369 -5.948335 12 C s
126 -4.922223 5 C s 97 3.724355 4 C s
140 3.523421 5 C dxx 420 -3.456263 16 H s
370 -3.202230 12 C px 311 -2.750607 10 C s
39 2.602438 2 C s 122 2.575957 5 C s
Vector 382 Occ=0.000000D+00 E= 4.100668D+00
MO Center= -5.8D-01, 4.3D-01, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.646570 5 C s 97 -7.316698 4 C s
39 -6.975914 2 C s 68 5.766915 3 C s
430 -4.536268 17 H s 122 -4.180570 5 C s
140 -4.082387 5 C dxx 157 -4.072688 6 C py
299 3.901262 9 C dyy 278 3.795780 9 C s
Vector 383 Occ=0.000000D+00 E= 4.123218D+00
MO Center= -8.6D-01, -1.5D-01, -5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.963015 11 C s 311 -5.744250 10 C s
371 4.165309 12 C py 184 -4.026558 7 C s
354 -3.909047 11 C dxx 450 3.909817 19 H s
40 -3.549425 2 C px 170 3.104682 6 C dxy
336 -2.981850 11 C s 10 -2.947753 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139446D+00
MO Center= -1.0D+00, 4.0D-01, -6.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.694827 9 C s 311 -11.693058 10 C s
369 -10.457424 12 C s 155 9.267637 6 C s
184 -8.682026 7 C s 68 -8.202352 3 C s
340 7.317741 11 C s 97 5.595805 4 C s
39 5.144619 2 C s 307 4.422539 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165102D+00
MO Center= -1.3D+00, 5.2D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.374789 11 C s 68 6.872765 3 C s
282 6.869765 9 C s 311 -6.589765 10 C s
126 5.473642 5 C s 184 -5.293505 7 C s
39 -4.945813 2 C s 369 -4.533260 12 C s
386 4.006752 12 C dyy 97 -3.964843 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201574D+00
MO Center= -7.0D-01, 4.8D-01, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.220080 4 C s 68 -5.509687 3 C s
311 5.338487 10 C s 93 -5.229481 4 C s
126 -4.103544 5 C s 307 -4.052373 10 C s
114 -3.393269 4 C dyy 111 -3.272900 4 C dxx
340 -3.057576 11 C s 410 3.052932 15 H s
Vector 387 Occ=0.000000D+00 E= 4.216642D+00
MO Center= -9.4D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.991562 10 C s 282 -5.645254 9 C s
340 -5.516075 11 C s 184 3.360965 7 C s
172 -3.341432 6 C dyy 157 3.013767 6 C py
297 2.728515 9 C dxy 83 -2.697576 3 C dxy
326 2.614382 10 C dxy 126 -2.575078 5 C s
Vector 388 Occ=0.000000D+00 E= 4.232910D+00
MO Center= -1.1D+00, 1.2D-02, -6.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.390317 6 C s 68 -5.890238 3 C s
282 -5.729332 9 C s 126 -5.672059 5 C s
97 4.820266 4 C s 369 4.424959 12 C s
340 -3.752343 11 C s 170 -3.093958 6 C dxy
186 -2.945777 7 C py 420 2.897258 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261458D+00
MO Center= -8.8D-01, -1.9D-01, -5.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.693455 7 C s 68 -6.040543 3 C s
282 -5.759589 9 C s 39 5.687459 2 C s
369 -4.728176 12 C s 354 3.772652 11 C dxx
450 -3.511427 19 H s 40 3.484627 2 C px
140 3.334004 5 C dxx 217 3.218040 8 Br px
Vector 390 Occ=0.000000D+00 E= 4.270297D+00
MO Center= -2.4D+00, 1.2D-01, -9.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.624805 10 C s 41 3.125180 2 C py
315 -2.713392 10 C s 186 2.646417 7 C py
283 2.503365 9 C px 68 -2.445452 3 C s
371 2.419336 12 C py 184 -2.294882 7 C s
101 2.161470 4 C s 140 2.026668 5 C dxx
Vector 391 Occ=0.000000D+00 E= 4.288251D+00
MO Center= -9.9D-01, 1.5D+00, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.591918 4 C s 369 -3.328176 12 C s
126 -3.082208 5 C s 450 -2.968768 19 H s
41 -2.799113 2 C py 155 -2.809962 6 C s
184 2.800609 7 C s 420 -2.788317 16 H s
122 2.641700 5 C s 127 2.654214 5 C px
Vector 392 Occ=0.000000D+00 E= 4.314883D+00
MO Center= -1.3D+00, 1.2D+00, -6.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.466044 6 C s 97 4.038623 4 C s
369 -4.015644 12 C s 69 -3.943314 3 C px
283 -3.796278 9 C px 98 -3.713118 4 C px
311 -3.517002 10 C s 312 -3.303193 10 C px
186 -2.883976 7 C py 340 2.753258 11 C s
Vector 393 Occ=0.000000D+00 E= 4.353945D+00
MO Center= -3.4D-01, 7.8D-01, -3.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.402496 6 C s 128 -5.789376 5 C py
369 -5.395890 12 C s 98 4.561838 4 C px
157 -4.484847 6 C py 41 4.195051 2 C py
69 4.020517 3 C px 186 -3.890972 7 C py
283 -3.788785 9 C px 184 3.667987 7 C s
Vector 394 Occ=0.000000D+00 E= 4.367051D+00
MO Center= -1.1D+00, 8.3D-01, -6.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.108080 5 C s 41 -5.500632 2 C py
369 -5.523971 12 C s 69 -4.392153 3 C px
39 -4.305647 2 C s 98 -4.053317 4 C px
68 3.870755 3 C s 128 3.818468 5 C py
297 3.538789 9 C dxy 155 3.438790 6 C s
Vector 395 Occ=0.000000D+00 E= 4.387435D+00
MO Center= -6.8D-01, -3.4D-01, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.889076 6 C px 370 8.326354 12 C px
342 6.995330 11 C py 186 -6.944772 7 C py
312 -5.643889 10 C px 39 5.585633 2 C s
340 -5.597229 11 C s 283 -5.171728 9 C px
311 4.103171 10 C s 128 3.887673 5 C py
Vector 396 Occ=0.000000D+00 E= 4.408235D+00
MO Center= -2.0D+00, -4.0D-01, -9.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.099689 12 C px 156 7.928378 6 C px
342 5.886659 11 C py 155 -5.323275 6 C s
126 4.712394 5 C s 371 4.662797 12 C py
186 -4.427436 7 C py 157 -4.199245 6 C py
312 -4.017900 10 C px 283 -3.264123 9 C px
Vector 397 Occ=0.000000D+00 E= 4.419128D+00
MO Center= -1.9D-01, 2.5D-01, -3.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.769572 12 C px 156 8.446682 6 C px
41 -5.696661 2 C py 128 5.550635 5 C py
218 4.545230 8 Br py 198 4.484769 7 C dxx
217 -3.975430 8 Br px 186 -3.935592 7 C py
98 -3.756129 4 C px 70 -3.006687 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452543D+00
MO Center= -3.3D-01, 5.9D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.500777 7 C s 218 5.467507 8 Br py
420 4.777774 16 H s 140 -4.727761 5 C dxx
39 -4.233261 2 C s 217 4.218970 8 Br px
410 -4.110479 15 H s 450 -4.078450 19 H s
354 3.868646 11 C dxx 180 -3.655794 7 C s
Vector 399 Occ=0.000000D+00 E= 4.464074D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.590896 8 Br pz 216 21.192479 8 Br pz
255 -14.208454 8 Br fxxz 260 -14.249137 8 Br fyyz
262 -14.262057 8 Br fzzz 265 -10.007378 8 Br fxxz
270 -9.973630 8 Br fyyz 272 -9.957925 8 Br fzzz
222 -9.230352 8 Br pz 225 4.003090 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587881D+00
MO Center= -3.7D-01, -4.5D-01, -3.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.559143 8 Br py 215 7.825287 8 Br py
340 6.821523 11 C s 384 6.356375 12 C dxy
184 -6.192937 7 C s 170 5.953416 6 C dxy
217 -5.805572 8 Br px 357 -5.620029 11 C dyy
307 5.302001 10 C s 336 -5.234411 11 C s
Vector 401 Occ=0.000000D+00 E= 4.605966D+00
MO Center= 1.4D+00, -6.3D-01, 4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.685941 8 Br py 215 18.660035 8 Br py
259 -12.299231 8 Br fyyy 261 -12.282275 8 Br fyzz
254 -12.178707 8 Br fxxy 271 -9.381701 8 Br fyzz
269 -9.321310 8 Br fyyy 264 -9.113844 8 Br fxxy
221 -8.438117 8 Br py 155 -4.793893 6 C s
Vector 402 Occ=0.000000D+00 E= 4.632351D+00
MO Center= -4.9D-01, 5.9D-01, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.329765 8 Br py 215 8.229502 8 Br py
126 7.116713 5 C s 97 -6.475592 4 C s
39 -5.565100 2 C s 259 -5.530699 8 Br fyyy
254 -5.475692 8 Br fxxy 261 -5.394220 8 Br fyzz
170 5.163906 6 C dxy 384 5.002990 12 C dxy
Vector 403 Occ=0.000000D+00 E= 4.640471D+00
MO Center= -5.4D-01, 1.4D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.300740 8 Br py 215 7.158099 8 Br py
39 5.965287 2 C s 169 -5.384443 6 C dxx
151 -5.176016 6 C s 155 5.164812 6 C s
383 5.065970 12 C dxx 56 -4.889436 2 C dyy
365 4.818857 12 C s 254 -4.758298 8 Br fxxy
Vector 404 Occ=0.000000D+00 E= 4.705220D+00
MO Center= -5.7D-01, 1.0D+00, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.406258 6 C s 68 -6.024910 3 C s
384 -5.813802 12 C dxy 170 -5.295966 6 C dxy
97 5.113730 4 C s 56 -5.079267 2 C dyy
83 4.966038 3 C dxy 151 -4.828001 6 C s
143 4.444132 5 C dyy 383 4.304497 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.735923D+00
MO Center= -8.2D-01, 3.7D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.671309 5 C s 170 3.385350 6 C dxy
68 3.364905 3 C s 209 -2.897094 8 Br s
218 2.795616 8 Br py 64 -2.336335 3 C s
56 2.316923 2 C dyy 143 -2.267374 5 C dyy
155 -2.156597 6 C s 39 -2.114681 2 C s
Vector 406 Occ=0.000000D+00 E= 4.806174D+00
MO Center= 1.3D-01, -8.6D-01, -1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.639422 8 Br px 210 -10.029225 8 Br s
214 8.992602 8 Br px 282 8.607213 9 C s
369 -7.136840 12 C s 189 6.660362 7 C px
253 -6.215047 8 Br fxxx 258 -6.012395 8 Br fxzz
209 -5.790442 8 Br s 256 -5.642858 8 Br fxyy
Vector 407 Occ=0.000000D+00 E= 4.875115D+00
MO Center= -1.3D-01, 5.9D-01, -1.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.665218 8 Br px 214 9.515881 8 Br px
210 -8.433731 8 Br s 253 -6.467253 8 Br fxxx
258 -6.194973 8 Br fxzz 256 -6.129816 8 Br fxyy
209 -5.110376 8 Br s 268 -4.972981 8 Br fxzz
189 4.934943 7 C px 266 -4.690042 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924707D+00
MO Center= -3.1D-01, -1.8D-01, -4.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.504876 8 Br px 210 -4.599900 8 Br s
214 3.470845 8 Br px 209 -3.140478 8 Br s
189 2.959038 7 C px 253 -2.639646 8 Br fxxx
155 2.600737 6 C s 258 -2.394293 8 Br fxzz
256 -2.272386 8 Br fxyy 184 -2.114305 7 C s
Vector 409 Occ=0.000000D+00 E= 5.033221D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.680586 8 Br px 9 1.591629 1 O pz
46 -1.289560 2 C pz 5 -1.268898 1 O pz
13 -1.149031 1 O pz 376 1.108914 12 C pz
214 0.913776 8 Br px 17 0.672811 1 O pz
75 0.608167 3 C pz 256 -0.564396 8 Br fxyy
Vector 410 Occ=0.000000D+00 E= 5.033962D+00
MO Center= 1.4D+00, -1.3D+00, 4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 42.673277 8 Br px 214 23.198282 8 Br px
258 -14.389953 8 Br fxzz 256 -14.297878 8 Br fxyy
253 -14.036382 8 Br fxxx 209 12.596341 8 Br s
266 -12.370483 8 Br fxyy 268 -12.363650 8 Br fxzz
263 -11.653674 8 Br fxxx 220 -10.966357 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110407D+00
MO Center= -7.9D-01, 2.1D+00, -4.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.442368 8 Br px 214 4.035992 8 Br px
256 -2.604858 8 Br fxyy 189 2.551807 7 C px
155 2.435212 6 C s 258 -2.444762 8 Br fxzz
253 -2.407591 8 Br fxxx 112 2.389234 4 C dxy
210 -2.351776 8 Br s 370 -2.246123 12 C px
Vector 412 Occ=0.000000D+00 E= 5.142507D+00
MO Center= -7.6D-01, -6.7D-01, -5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.244535 8 Br px 214 10.493533 8 Br px
209 10.259993 8 Br s 258 -6.413067 8 Br fxzz
256 -6.353660 8 Br fxyy 253 -6.103533 8 Br fxxx
266 -5.835393 8 Br fxyy 268 -5.737804 8 Br fxzz
263 -5.670455 8 Br fxxx 220 -5.056423 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214155D+00
MO Center= 1.3D-01, 1.7D+00, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.912737 15 H s 140 -3.844602 5 C dxx
112 3.693790 4 C dxy 114 3.705688 4 C dyy
83 2.935423 3 C dxy 122 -2.833009 5 C s
93 2.652369 4 C s 157 2.529242 6 C py
420 2.477476 16 H s 369 -2.397471 12 C s
Vector 414 Occ=0.000000D+00 E= 5.225343D+00
MO Center= -1.0D+00, -2.7D-01, -7.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.266639 10 C dyy 297 3.221208 9 C dxy
354 -3.231558 11 C dxx 430 2.836800 17 H s
307 2.717613 10 C s 217 2.647827 8 Br px
450 2.351980 19 H s 140 2.286351 5 C dxx
440 -2.274717 18 H s 39 2.096171 2 C s
Vector 415 Occ=0.000000D+00 E= 5.229474D+00
MO Center= -7.4D-01, -7.6D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.163181 8 Br px 209 7.018704 8 Br s
214 6.639780 8 Br px 256 -3.940447 8 Br fxyy
258 -3.895895 8 Br fxzz 440 -3.855517 18 H s
184 3.783953 7 C s 326 3.683168 10 C dxy
253 -3.646634 8 Br fxxx 266 -3.575304 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.317980D+00
MO Center= -8.3D-01, 3.8D-01, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.861993 12 C s 155 4.497969 6 C s
169 -4.160799 6 C dxx 383 4.106829 12 C dxx
152 3.080177 6 C px 54 -3.042030 2 C dxy
366 3.024090 12 C px 141 -2.946033 5 C dxy
172 2.950612 6 C dyy 209 -2.944248 8 Br s
Vector 417 Occ=0.000000D+00 E= 5.371159D+00
MO Center= -8.2D-01, 1.5D-01, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.089824 6 C dxy 384 6.924606 12 C dxy
39 -4.943883 2 C s 126 4.308509 5 C s
184 -4.219223 7 C s 340 3.738127 11 C s
68 3.239594 3 C s 97 -3.086720 4 C s
182 2.797616 7 C py 338 -2.718967 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776243D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.325550 12 C py 369 4.661626 12 C s
39 -4.566795 2 C s 40 -4.487683 2 C px
340 4.350119 11 C s 68 3.764731 3 C s
384 3.355888 12 C dxy 155 -3.040945 6 C s
157 -2.950545 6 C py 170 2.608612 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.212811D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.157930 12 C px 155 -4.023751 6 C s
68 3.742742 3 C s 384 3.005860 12 C dxy
83 -2.916038 3 C dxy 56 2.697487 2 C dyy
156 2.576321 6 C px 369 2.576027 12 C s
41 -2.531981 2 C py 97 -2.252849 4 C s
Vector 420 Occ=0.000000D+00 E= 6.881324D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.987464 1 O dyz 28 -1.215908 1 O dyz
57 0.544803 2 C dyz 84 0.286971 3 C dxz
398 0.258808 13 H pz 13 -0.248567 1 O pz
387 0.246058 12 C dyz 55 -0.200327 2 C dxz
86 0.163002 3 C dyz 385 -0.156163 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947332D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.003717 1 O dxz 26 -1.343045 1 O dxz
55 -0.785344 2 C dxz 13 -0.325577 1 O pz
385 0.308449 12 C dxz 387 0.301857 12 C dyz
86 -0.292294 3 C dyz 84 0.197954 3 C dxz
358 0.194224 11 C dyz 57 -0.170624 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.278877D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.819239 1 O s 369 -3.251126 12 C s
54 2.794963 2 C dxy 12 2.354203 1 O py
390 -2.046791 13 H s 340 1.951714 11 C s
35 -1.840653 2 C s 386 1.841790 12 C dyy
365 1.640604 12 C s 155 1.473924 6 C s
Vector 423 Occ=0.000000D+00 E= 7.401368D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.710585 1 O s 68 -4.506825 3 C s
155 4.024673 6 C s 40 3.845927 2 C px
369 -3.145903 12 C s 35 -2.733430 2 C s
39 2.427281 2 C s 64 2.362499 3 C s
97 2.359971 4 C s 370 -2.328179 12 C px
Vector 424 Occ=0.000000D+00 E= 7.507015D+00
MO Center= -3.7D+00, 1.4D+00, -1.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.371979 3 C s 11 -2.545443 1 O px
40 -2.399597 2 C px 41 -2.223485 2 C py
390 -1.934802 13 H s 370 1.880369 12 C px
44 -1.866899 2 C px 53 1.806964 2 C dxx
14 -1.565101 1 O s 155 -1.549852 6 C s
Vector 425 Occ=0.000000D+00 E= 8.570230D+00
MO Center= -8.6D-01, 1.7D-01, -5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.671658 8 Br s 365 2.600957 12 C s
151 2.545760 6 C s 278 2.541966 9 C s
336 2.496230 11 C s 64 2.409149 3 C s
307 2.323231 10 C s 122 2.207337 5 C s
93 2.021740 4 C s 39 1.935865 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623654D+00
MO Center= -8.6D-01, 5.0D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.422898 3 C s 278 -3.088966 9 C s
93 3.057302 4 C s 307 -2.827156 10 C s
39 2.458629 2 C s 97 2.213699 4 C s
122 2.168580 5 C s 336 -2.091445 11 C s
184 -2.016994 7 C s 68 1.995432 3 C s
Vector 427 Occ=0.000000D+00 E= 8.678532D+00
MO Center= -8.0D-01, 3.4D-01, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.139869 2 C s 151 -2.909678 6 C s
184 -2.892080 7 C s 180 -2.723971 7 C s
35 2.672828 2 C s 122 -2.655425 5 C s
336 2.502668 11 C s 365 2.139633 12 C s
340 1.994012 11 C s 126 -1.838414 5 C s
Vector 428 Occ=0.000000D+00 E= 8.735218D+00
MO Center= -8.4D-01, 2.5D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.052073 12 C s 151 3.727289 6 C s
369 2.525794 12 C s 278 -2.411687 9 C s
93 -2.381787 4 C s 307 -2.261376 10 C s
155 2.112775 6 C s 64 -1.986301 3 C s
311 -1.807616 10 C s 382 -1.814372 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752008D+00
MO Center= -8.3D-01, 2.9D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.849283 7 C s 35 2.799619 2 C s
122 -2.784382 5 C s 336 -2.724417 11 C s
39 2.129428 2 C s 184 2.089283 7 C s
97 -2.042657 4 C s 278 1.966785 9 C s
311 -1.931611 10 C s 93 -1.900455 4 C s
Vector 430 Occ=0.000000D+00 E= 8.911453D+00
MO Center= -8.9D-01, 5.1D-01, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.452771 2 C s 126 3.967993 5 C s
340 -3.688755 11 C s 184 -3.642427 7 C s
68 -3.090897 3 C s 122 2.722854 5 C s
282 2.582142 9 C s 336 -2.509208 11 C s
35 2.495373 2 C s 180 -2.068348 7 C s
Vector 431 Occ=0.000000D+00 E= 8.925974D+00
MO Center= -8.3D-01, 2.8D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.607507 10 C s 369 -5.265830 12 C s
155 5.113819 6 C s 101 4.004275 4 C s
311 3.882703 10 C s 97 -3.768225 4 C s
130 3.667192 5 C s 282 -3.489867 9 C s
68 3.232130 3 C s 72 -2.717948 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969301D+00
MO Center= -8.5D-01, 1.2D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.344930 7 C s 39 4.616726 2 C s
340 4.321937 11 C s 126 3.686215 5 C s
68 -3.355673 3 C s 282 -3.372222 9 C s
155 -3.227395 6 C s 369 -3.093962 12 C s
336 2.336374 11 C s 180 2.092152 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998662D+00
MO Center= -7.7D-01, 3.1D-01, -5.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 5.202802 10 C s 97 5.172883 4 C s
282 -4.916678 9 C s 68 -4.699784 3 C s
126 -3.093796 5 C s 340 -2.994493 11 C s
184 2.946013 7 C s 39 2.718457 2 C s
93 2.409655 4 C s 307 2.325823 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112241D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.040104 6 C s 369 -8.701071 12 C s
184 -6.548347 7 C s 126 -6.262505 5 C s
39 6.202799 2 C s 340 5.789531 11 C s
68 -5.640086 3 C s 97 5.480110 4 C s
311 -5.231525 10 C s 282 5.119329 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020410D+01
MO Center= 2.3D+00, -8.9D-01, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.438519 8 Br s 206 38.819861 8 Br s
209 33.613056 8 Br s 208 -20.115746 8 Br s
241 -18.031542 8 Br dxx 244 -17.196480 8 Br dyy
246 -17.111426 8 Br dzz 238 -13.465329 8 Br dyy
240 -13.500358 8 Br dzz 235 -13.006785 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781466D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.579354 1 O s 10 7.053232 1 O s
18 -3.331491 1 O dxx 23 -3.330194 1 O dzz
21 -3.307546 1 O dyy 39 2.977613 2 C s
14 -2.906287 1 O s 27 -2.844561 1 O dyy
24 -2.827059 1 O dxx 29 -2.834609 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454201D+01
MO Center= -8.6D-01, 1.7D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.187339 7 C s 311 2.897133 10 C s
39 2.673591 2 C s 336 2.599469 11 C s
278 2.405198 9 C s 122 2.274757 5 C s
64 2.175497 3 C s 307 2.020979 10 C s
369 2.028612 12 C s 97 1.952564 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528603D+01
MO Center= -8.1D-01, 5.0D-01, -5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.714136 4 C s 93 3.344902 4 C s
307 -3.061300 10 C s 311 -3.047420 10 C s
64 2.995920 3 C s 278 -2.871387 9 C s
89 -2.446375 4 C s 303 2.178689 10 C s
68 2.031418 3 C s 122 2.026012 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584870D+01
MO Center= -1.1D+00, 2.5D-01, -6.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.385975 12 C s 282 5.396158 9 C s
39 -5.235235 2 C s 340 -4.315073 11 C s
97 4.033519 4 C s 315 3.894208 10 C s
278 2.845645 9 C s 130 -2.555794 5 C s
93 2.499552 4 C s 101 -2.503766 4 C s
Vector 440 Occ=0.000000D+00 E= 3.587926D+01
MO Center= -5.5D-01, 8.3D-01, -4.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.672837 5 C s 155 5.681099 6 C s
68 5.507327 3 C s 184 -5.010696 7 C s
311 3.551951 10 C s 39 -3.248442 2 C s
315 -3.110500 10 C s 101 3.042797 4 C s
122 -3.043873 5 C s 118 2.726999 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596353D+01
MO Center= -9.1D-01, 2.4D-01, -6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.745728 9 C s 68 4.568931 3 C s
311 -4.564606 10 C s 97 -3.815319 4 C s
64 3.086884 3 C s 278 2.901593 9 C s
307 -2.912351 10 C s 93 -2.523721 4 C s
60 -2.450700 3 C s 274 -2.335037 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618212D+01
MO Center= -1.2D+00, -3.4D-02, -6.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.216797 11 C s 97 3.879847 4 C s
126 -3.897576 5 C s 336 3.888103 11 C s
311 -3.845807 10 C s 315 3.853246 10 C s
332 -2.907385 11 C s 101 -2.570995 4 C s
122 -2.543028 5 C s 184 2.434729 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628384D+01
MO Center= -1.1D+00, 5.5D-01, -5.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.632358 7 C s 39 4.385940 2 C s
151 -3.981995 6 C s 35 3.753073 2 C s
365 3.329865 12 C s 282 2.993195 9 C s
31 -2.662140 2 C s 147 2.393492 6 C s
315 2.273732 10 C s 361 -2.141922 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648076D+01
MO Center= -7.6D-01, 2.6D-01, -4.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.443931 12 C s 151 4.365627 6 C s
147 -2.754543 6 C s 361 -2.725740 12 C s
369 2.412279 12 C s 278 -2.279660 9 C s
169 -2.182486 6 C dxx 93 -2.045584 4 C s
155 2.053204 6 C s 383 -1.975799 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666055D+01
MO Center= -1.7D-01, -1.4D-01, -2.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.810708 7 C s 371 3.765327 12 C py
157 -3.654291 6 C py 198 -3.525747 7 C dxx
176 -3.456489 7 C s 122 -3.396647 5 C s
184 3.297945 7 C s 170 2.981086 6 C dxy
336 -2.760214 11 C s 35 2.617782 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708394D+01
MO Center= -9.4D-01, 4.8D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.468893 2 C s 184 -5.328362 7 C s
369 -4.971006 12 C s 155 4.883906 6 C s
340 4.396950 11 C s 126 -3.684845 5 C s
282 3.428361 9 C s 35 3.302092 2 C s
68 -3.315325 3 C s 311 -3.276960 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777194D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.258756 1 O s 6 5.240879 1 O s
2 -4.393623 1 O s 39 3.333648 2 C s
14 -3.182308 1 O s 1 2.724606 1 O s
24 -2.654291 1 O dxx 27 -2.645889 1 O dyy
68 -2.642353 3 C s 29 -2.624317 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823214D+01
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.037036 8 Br s 229 -16.000831 8 Br dxx
232 -15.995024 8 Br dyy 234 -15.994782 8 Br dzz
205 15.447066 8 Br s 208 13.258540 8 Br s
207 5.782169 8 Br s 238 -4.162740 8 Br dyy
240 -4.164237 8 Br dzz 235 -4.125941 8 Br dxx
center of mass
--------------
x = 0.28657903 y = -0.08600721 z = -0.00402465
moments of inertia (a.u.)
------------------
1872.048202182623 1097.897895021589 -141.607610236239
1097.897895021589 3430.015563731688 39.953485907465
-141.607610236239 39.953485907465 5289.903204293569
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.794780 -0.375485 -0.375485 -0.043811
1 0 1 0 0.603472 -1.193300 -1.193300 2.990071
1 0 0 1 -0.027091 0.939140 0.939140 -1.905371
2 2 0 0 -56.983733 -867.437349 -867.437349 1677.890966
2 1 1 0 -3.411656 258.560000 258.560000 -520.531657
2 1 0 1 0.161624 -34.209934 -34.209934 68.581492
2 0 2 0 -50.632102 -533.031787 -533.031787 1015.431472
2 0 1 1 0.008353 9.112103 9.112103 -18.215853
2 0 0 2 -64.567040 -33.764362 -33.764362 2.961684
Line search:
step= 1.00 grad=-8.9D-05 hess= 3.5D-05 energy= -3034.885397 mode=downhill
new step= 1.27 predicted energy= -3034.885400
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62365380 1.38933023 -0.12705056
2 C 6.0000 -2.26116943 1.50127379 -0.08899386
3 C 6.0000 -1.61805633 2.71339427 -0.07228565
4 C 6.0000 -0.21194330 2.76025444 -0.03056455
5 C 6.0000 0.53443886 1.61171848 -0.00136087
6 C 6.0000 -0.09941442 0.34519142 -0.01995854
7 C 6.0000 0.59504785 -0.89599759 0.00391131
8 Br 35.0000 2.50888571 -0.92367065 0.10220782
9 C 6.0000 -0.05618911 -2.10049405 -0.03780800
10 C 6.0000 -1.46299999 -2.13583554 -0.09754346
11 C 6.0000 -2.18669576 -0.97245521 -0.10883893
12 C 6.0000 -1.53016119 0.27886486 -0.07145829
13 H 1.0000 -4.01819374 2.26481903 -0.11332936
14 H 1.0000 -2.19259057 3.63141010 -0.09343987
15 H 1.0000 0.28154803 3.72257834 -0.02297929
16 H 1.0000 1.61092775 1.66242594 0.03162957
17 H 1.0000 0.50924704 -3.02023001 -0.02428118
18 H 1.0000 -1.96537059 -3.09265787 -0.13336673
19 H 1.0000 -3.26478049 -0.99415632 -0.14921347
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 902.8565116575
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0005666418 3.0157141733 -2.0664456714
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40981E-07
Largest S eigenvalue : 9.83735E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.10D-07 3.93D-07 8.02D-07 1.85D-06 2.27D-06 3.30D-06 8.01D-06
8.39D-06 9.84D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 12136.4
Time prior to 1st pass: 12136.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8853968685 -3.94D+03 1.35D-05 2.47D-05 12336.5
d= 0,ls=0.0,diis 2 -3034.8853995432 -2.67D-06 2.81D-06 1.12D-06 12515.4
d= 0,ls=0.0,diis 3 -3034.8853994413 1.02D-07 1.61D-06 2.30D-06 12694.2
Total DFT energy = -3034.885399441312
One electron energy = -6000.366803428938
Coulomb energy = 2219.522259121363
Exchange-Corr. energy = -156.897366791264
Nuclear repulsion energy = 902.856511657526
Numeric. integr. density = 110.000010180092
Total iterative time = 557.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828846D+02
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251645D+01
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973490 8 Br s 206 -0.051407 8 Br s
209 -0.047523 8 Br s 229 0.026715 8 Br dxx
232 0.026675 8 Br dyy 234 0.026678 8 Br dzz
207 -0.025846 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633372D+01
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998174 8 Br px 213 0.053309 8 Br pz
212 -0.044123 8 Br py
Vector 4 Occ=2.000000D+00 E=-5.633028D+01
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.998648 8 Br pz 211 -0.053787 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633011D+01
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999225 8 Br py 211 0.043491 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917630D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463209 1 O s
10 0.040161 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025491D+01
MO Center= -2.3D+00, 1.5D+00, -8.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452609 2 C s
39 0.046055 2 C s 35 0.039233 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023906D+01
MO Center= 6.0D-01, -9.0D-01, 3.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452533 7 C s
184 0.044370 7 C s 180 0.036442 7 C s
198 -0.029244 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020712D+01
MO Center= -1.0D-01, 3.5D-01, -2.0D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564815 6 C s 147 0.452117 6 C s
151 0.043480 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020131D+01
MO Center= -1.5D+00, 2.8D-01, -7.1D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564741 12 C s 361 0.452052 12 C s
365 0.042872 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019330D+01
MO Center= -6.2D-02, -2.1D+00, -3.8D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564029 9 C s 274 0.451813 9 C s
282 0.041383 9 C s 278 0.039662 9 C s
302 0.035447 10 C s 303 0.028488 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019037D+01
MO Center= -2.2D-01, 2.8D+00, -3.1D-02, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562410 4 C s 89 0.450595 4 C s
59 0.052508 3 C s 97 0.047225 4 C s
60 0.042155 3 C s 93 0.036451 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018926D+01
MO Center= -1.5D+00, -2.1D+00, -9.8D-02, r^2= 8.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555896 10 C s 303 0.445367 10 C s
331 0.095521 11 C s 332 0.076599 11 C s
311 0.050804 10 C s 307 0.036276 10 C s
273 -0.035288 9 C s 274 -0.028158 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018759D+01
MO Center= -1.6D+00, 2.7D+00, -7.2D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562658 3 C s 60 0.450659 3 C s
88 -0.052555 4 C s 89 -0.042017 4 C s
68 0.041780 3 C s 64 0.040807 3 C s
155 0.027128 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018721D+01
MO Center= -2.2D+00, -1.0D+00, -1.1D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556906 11 C s 332 0.446007 11 C s
302 -0.095568 10 C s 303 -0.076470 10 C s
336 0.041000 11 C s 340 0.035566 11 C s
184 0.028063 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017994D+01
MO Center= 5.3D-01, 1.6D+00, -1.4D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564860 5 C s 118 0.452348 5 C s
122 0.043141 5 C s 126 0.031294 5 C s
184 0.030072 7 C s 39 0.029418 2 C s
157 0.028513 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701204D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943133 8 Br s 208 0.063576 8 Br s
209 -0.025650 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530046D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.028416 8 Br px 217 0.108320 8 Br px
216 0.054693 8 Br pz 210 -0.053205 8 Br s
189 0.044456 7 C px 215 -0.043758 8 Br py
256 -0.038451 8 Br fxyy 258 -0.038523 8 Br fxzz
253 -0.036264 8 Br fxxx 223 0.034000 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518919D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.005973 8 Br pz 219 0.065234 8 Br pz
214 -0.054035 8 Br px 222 0.035963 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.518512D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013245 8 Br py 218 0.077407 8 Br py
214 0.042337 8 Br px 221 0.032169 8 Br py
259 -0.028191 8 Br fyyy 261 -0.028146 8 Br fyzz
254 -0.026709 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645021D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.959808 8 Br dxx 234 -0.492709 8 Br dzz
232 -0.467536 8 Br dyy 231 0.154156 8 Br dxz
230 -0.112766 8 Br dxy 235 0.082620 8 Br dxx
240 -0.044768 8 Br dzz 238 -0.042624 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641854D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.663492 8 Br dxz 237 0.143820 8 Br dxz
229 -0.089151 8 Br dxx 234 0.088440 8 Br dzz
233 -0.071779 8 Br dyz
Vector 23 Occ=2.000000D+00 E=-2.641553D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.666657 8 Br dxy 236 0.144535 8 Br dxy
233 0.087676 8 Br dyz 232 -0.068341 8 Br dyy
229 0.064457 8 Br dxx 231 0.029385 8 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.632647D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.839766 8 Br dyy 234 -0.823900 8 Br dzz
233 -0.158336 8 Br dyz 230 0.080858 8 Br dxy
231 0.079275 8 Br dxz 238 0.071804 8 Br dyy
240 -0.070289 8 Br dzz
Vector 25 Occ=2.000000D+00 E=-2.632645D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.663903 8 Br dyz 239 0.141961 8 Br dyz
232 0.082060 8 Br dyy 230 -0.081385 8 Br dxy
231 0.078296 8 Br dxz 234 -0.076355 8 Br dzz
Vector 26 Occ=2.000000D+00 E=-1.082446D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506257 1 O s 10 0.357608 1 O s
2 -0.172270 1 O s 35 0.138874 2 C s
39 0.125750 2 C s 1 -0.111645 1 O s
155 0.101094 6 C s 389 0.088689 13 H s
40 0.088013 2 C px 68 -0.082949 3 C s
Vector 27 Occ=2.000000D+00 E=-8.950015D-01
MO Center= -5.4D-01, -4.5D-02, -4.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.235892 6 C s 365 0.205410 12 C s
180 0.199729 7 C s 278 0.154221 9 C s
336 0.141211 11 C s 122 0.133641 5 C s
307 0.131072 10 C s 207 0.115285 8 Br s
35 0.103392 2 C s 93 0.103810 4 C s
Vector 28 Occ=2.000000D+00 E=-8.439352D-01
MO Center= -4.9D-01, 6.4D-01, -3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210019 4 C s 64 0.208381 3 C s
278 -0.183120 9 C s 180 -0.177281 7 C s
207 -0.172248 8 Br s 35 0.164527 2 C s
122 0.146712 5 C s 307 -0.133600 10 C s
209 -0.123294 8 Br s 68 0.087772 3 C s
Vector 29 Occ=2.000000D+00 E=-8.142482D-01
MO Center= 1.0D-01, -6.4D-01, -1.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360583 8 Br s 209 0.259869 8 Br s
336 -0.229215 11 C s 307 -0.176897 10 C s
365 -0.160912 12 C s 180 0.147667 7 C s
208 0.135239 8 Br s 122 0.124723 5 C s
340 -0.085993 11 C s 332 0.085151 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625299D-01
MO Center= -8.5D-01, 2.0D-01, -5.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.226943 12 C s 278 -0.222237 9 C s
93 -0.204546 4 C s 307 -0.202192 10 C s
64 -0.183120 3 C s 151 0.162626 6 C s
207 0.101051 8 Br s 282 -0.085064 9 C s
361 -0.084157 12 C s 68 -0.082652 3 C s
Vector 31 Occ=2.000000D+00 E=-7.601159D-01
MO Center= -1.5D-01, 7.8D-01, -1.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.320385 8 Br s 35 0.226427 2 C s
122 -0.221610 5 C s 209 0.220022 8 Br s
151 -0.209991 6 C s 64 0.173854 3 C s
208 0.125948 8 Br s 6 -0.104485 1 O s
126 -0.085576 5 C s 118 0.082025 5 C s
Vector 32 Occ=2.000000D+00 E=-7.222606D-01
MO Center= -3.9D-01, -2.2D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265998 8 Br s 336 0.232195 11 C s
209 0.190306 8 Br s 180 -0.178296 7 C s
278 -0.168564 9 C s 122 0.156444 5 C s
35 -0.145534 2 C s 93 0.138893 4 C s
307 0.130957 10 C s 208 0.104935 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.528250D-01
MO Center= -1.3D+00, 7.7D-01, -6.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211404 3 C s 278 -0.187019 9 C s
122 -0.157891 5 C s 35 -0.146683 2 C s
68 0.125593 3 C s 151 0.119638 6 C s
7 -0.114400 1 O px 37 0.111423 2 C py
336 0.108544 11 C s 8 0.095007 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359521D-01
MO Center= -8.3D-01, 3.5D-01, -5.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233202 4 C s 307 -0.230771 10 C s
35 -0.122141 2 C s 180 0.116737 7 C s
151 -0.114582 6 C s 365 0.114343 12 C s
122 -0.108870 5 C s 338 0.096897 11 C py
124 0.095122 5 C py 336 0.091389 11 C s
Vector 35 Occ=2.000000D+00 E=-6.060196D-01
MO Center= -1.4D+00, 3.7D-01, -6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184274 7 C s 365 -0.182555 12 C s
7 0.171185 1 O px 207 -0.137624 8 Br s
152 0.134406 6 C px 336 0.132276 11 C s
11 0.127849 1 O px 3 0.117202 1 O px
36 -0.110631 2 C px 278 -0.097530 9 C s
Vector 36 Occ=2.000000D+00 E=-5.594229D-01
MO Center= -1.2D+00, 5.3D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162947 11 C s 122 0.148818 5 C s
307 -0.137357 10 C s 93 -0.127694 4 C s
7 -0.120029 1 O px 8 0.110080 1 O py
182 -0.109503 7 C py 151 -0.107358 6 C s
279 0.105145 9 C px 390 0.093172 13 H s
Vector 37 Occ=2.000000D+00 E=-5.262251D-01
MO Center= -1.1D+00, 1.9D-01, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.122573 11 C px 65 0.117270 3 C px
367 0.114656 12 C py 450 0.101462 19 H s
94 -0.100508 4 C px 308 -0.099119 10 C px
180 0.098534 7 C s 207 -0.090368 8 Br s
420 -0.089936 16 H s 333 -0.088839 11 C px
Vector 38 Occ=2.000000D+00 E=-5.200990D-01
MO Center= -9.3D-01, 5.7D-01, -5.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153634 3 C py 280 -0.135645 9 C py
400 0.133467 14 H s 35 -0.128021 2 C s
124 -0.121527 5 C py 180 -0.118639 7 C s
430 0.111611 17 H s 62 0.110253 3 C py
338 0.109745 11 C py 64 0.107794 3 C s
Vector 39 Occ=2.000000D+00 E=-4.923680D-01
MO Center= -7.6D-01, 7.1D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140251 5 C px 7 -0.118685 1 O px
153 -0.113176 6 C py 36 0.112527 2 C px
309 -0.106436 10 C py 95 0.100869 4 C py
182 0.101335 7 C py 119 0.100815 5 C px
420 0.098510 16 H s 366 -0.096559 12 C px
Vector 40 Occ=2.000000D+00 E=-4.688889D-01
MO Center= -1.1D+00, 1.1D-01, -6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140149 9 C px 308 -0.135093 10 C px
366 0.133060 12 C px 94 0.125832 4 C px
152 -0.125584 6 C px 65 -0.105244 3 C px
7 0.104334 1 O px 275 0.098000 9 C px
304 -0.094021 10 C px 430 0.094006 17 H s
Vector 41 Occ=2.000000D+00 E=-4.485048D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156119 7 C py 66 -0.139473 3 C py
280 -0.139388 9 C py 367 -0.121941 12 C py
37 0.116631 2 C py 338 0.113215 11 C py
178 0.111549 7 C py 400 -0.110031 14 H s
62 -0.098840 3 C py 276 -0.098707 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360482D-01
MO Center= -2.1D+00, 1.1D+00, -8.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.240373 1 O pz 13 0.209879 1 O pz
38 0.195025 2 C pz 5 0.164300 1 O pz
368 0.135373 12 C pz 34 0.126714 2 C pz
42 0.107862 2 C pz 67 0.101866 3 C pz
154 0.100421 6 C pz 364 0.085677 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.283291D-01
MO Center= -5.4D-01, -5.0D-01, -3.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191917 11 C px 181 0.175180 7 C px
220 -0.172920 8 Br px 217 -0.157243 8 Br px
450 -0.137163 19 H s 333 0.133362 11 C px
177 0.116167 7 C px 449 -0.115378 19 H s
184 0.105940 7 C s 207 -0.104926 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.219332D-01
MO Center= -8.9D-01, 8.2D-01, -6.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196039 4 C py 309 0.160056 10 C py
124 -0.154892 5 C py 91 0.138206 4 C py
410 0.121430 15 H s 99 0.118699 4 C py
305 0.112288 10 C py 120 -0.110963 5 C py
409 0.107124 15 H s 440 -0.107294 18 H s
Vector 45 Occ=2.000000D+00 E=-4.065923D-01
MO Center= -1.3D+00, 3.2D-01, -6.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181929 1 O py 10 -0.161940 1 O s
12 0.143988 1 O py 123 -0.140872 5 C px
4 0.127834 1 O py 6 -0.124250 1 O s
280 0.119964 9 C py 430 -0.112849 17 H s
420 -0.100486 16 H s 119 -0.099392 5 C px
Vector 46 Occ=2.000000D+00 E=-3.928520D-01
MO Center= -9.6D-01, -9.9D-02, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217766 1 O pz 13 0.192129 1 O pz
183 -0.175041 7 C pz 5 0.148795 1 O pz
154 -0.141247 6 C pz 281 -0.130955 9 C pz
179 -0.112115 7 C pz 187 -0.111413 7 C pz
219 -0.100534 8 Br pz 310 -0.098471 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.876222D-01
MO Center= -8.1D-01, 7.2D-01, -3.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.170387 4 C px 65 0.164444 3 C px
8 0.142682 1 O py 12 0.119263 1 O py
90 -0.118157 4 C px 61 0.116330 3 C px
123 0.113044 5 C px 220 0.111933 8 Br px
181 -0.108063 7 C px 7 0.106467 1 O px
Vector 48 Occ=2.000000D+00 E=-3.597115D-01
MO Center= -8.0D-01, 3.1D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167926 2 C py 41 0.127325 2 C py
153 0.125290 6 C py 182 -0.123300 7 C py
338 0.123831 11 C py 367 -0.122389 12 C py
95 0.119986 4 C py 33 0.116367 2 C py
66 -0.113979 3 C py 124 -0.113756 5 C py
Vector 49 Occ=2.000000D+00 E=-3.508634D-01
MO Center= -5.4D-01, -2.5D-02, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.151572 6 C px 366 -0.138804 12 C px
220 0.137040 8 Br px 337 0.126605 11 C px
217 0.123017 8 Br px 148 0.107367 6 C px
279 0.107896 9 C px 308 -0.105615 10 C px
450 -0.103598 19 H s 362 -0.097576 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392721D-01
MO Center= -7.5D-01, 1.1D+00, -4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192200 4 C pz 9 -0.167663 1 O pz
125 0.163165 5 C pz 13 -0.154220 1 O pz
67 0.141371 3 C pz 100 0.140082 4 C pz
92 0.124917 4 C pz 129 0.116306 5 C pz
5 -0.114961 1 O pz 281 -0.115083 9 C pz
Vector 51 Occ=2.000000D+00 E=-3.215955D-01
MO Center= 2.9D-01, -8.1D-01, 1.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.296768 8 Br pz 222 0.228041 8 Br pz
339 -0.172730 11 C pz 225 0.167553 8 Br pz
310 -0.138048 10 C pz 343 -0.128626 11 C pz
368 -0.121386 12 C pz 335 -0.113232 11 C pz
314 -0.104617 10 C pz 183 0.103318 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927367D-01
MO Center= 2.3D+00, -8.7D-01, 9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417155 8 Br py 221 0.342533 8 Br py
224 0.269854 8 Br py 215 -0.095011 8 Br py
186 -0.076385 7 C py 199 0.061151 7 C dxy
264 0.060519 8 Br fxxy 279 0.058621 9 C px
123 -0.058230 5 C px 269 0.058324 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.661308D-01
MO Center= -7.3D-02, 3.0D-01, -1.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.253412 8 Br pz 222 0.193605 8 Br pz
154 -0.175475 6 C pz 225 0.175082 8 Br pz
67 0.153628 3 C pz 9 -0.142182 1 O pz
13 -0.135050 1 O pz 158 -0.131283 6 C pz
71 0.127209 3 C pz 150 -0.114654 6 C pz
Vector 54 Occ=2.000000D+00 E=-2.639720D-01
MO Center= -6.8D-01, -4.4D-02, -4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.209781 12 C pz 281 0.193595 9 C pz
372 -0.163836 12 C pz 285 0.161750 9 C pz
96 0.148157 4 C pz 364 -0.136963 12 C pz
310 0.135061 10 C pz 277 0.127999 9 C pz
154 -0.123310 6 C pz 100 0.121127 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.198901D-01
MO Center= -8.0D-01, 5.7D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180457 5 C pz 129 0.166614 5 C pz
38 -0.163753 2 C pz 183 -0.153603 7 C pz
42 -0.149970 2 C pz 339 0.140877 11 C pz
13 0.139199 1 O pz 9 0.137490 1 O pz
67 -0.133075 3 C pz 71 -0.128858 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.743540D-02
MO Center= -8.1D-01, 3.9D-02, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339599 7 C pz 347 0.310451 11 C pz
187 0.262213 7 C pz 343 0.246602 11 C pz
42 -0.243596 2 C pz 289 -0.208899 9 C pz
183 0.202398 7 C pz 129 -0.193600 5 C pz
339 0.188103 11 C pz 133 -0.186467 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.475508D-02
MO Center= -8.2D-01, 3.3D-01, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418838 12 C pz 162 -0.378614 6 C pz
104 0.354705 4 C pz 75 -0.345229 3 C pz
318 -0.316523 10 C pz 289 0.296405 9 C pz
100 0.255077 4 C pz 314 -0.252053 10 C pz
158 -0.249489 6 C pz 372 0.243833 12 C pz
Vector 58 Occ=0.000000D+00 E=-1.989058D-02
MO Center= -2.8D+00, 2.1D+00, -8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.693139 14 H s 74 -1.132613 3 C py
392 1.010100 13 H s 452 0.775892 19 H s
44 0.738079 2 C px 160 0.709850 6 C px
159 -0.702938 6 C s 374 -0.624468 12 C px
344 -0.605298 11 C s 43 -0.581310 2 C s
Vector 59 Occ=0.000000D+00 E=-1.351298D-02
MO Center= 1.3D+00, 7.5D-02, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.749272 8 Br s 189 -1.127652 7 C px
402 -1.087458 14 H s 226 -0.856159 8 Br px
422 -0.792140 16 H s 161 0.745338 6 C py
188 -0.685385 7 C s 74 0.667004 3 C py
442 0.620335 18 H s 375 0.602466 12 C py
Vector 60 Occ=0.000000D+00 E=-9.756210D-05
MO Center= -1.2D-01, -2.0D+00, -4.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.553478 7 C px 210 -3.064461 8 Br s
315 -2.473411 10 C s 442 2.389733 18 H s
432 2.166647 17 H s 287 -2.039967 9 C px
317 1.711489 10 C py 422 1.662359 16 H s
72 -1.494866 3 C s 188 1.314854 7 C s
Vector 61 Occ=0.000000D+00 E= 4.149618D-03
MO Center= -9.2D-01, 2.6D+00, -6.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.069588 15 H s 103 -1.885332 4 C py
402 1.463623 14 H s 452 -1.366480 19 H s
44 -1.325419 2 C px 102 -1.302221 4 C px
375 -1.303232 12 C py 442 -1.224577 18 H s
392 -1.009625 13 H s 161 -0.926067 6 C py
Vector 62 Occ=0.000000D+00 E= 1.590385D-02
MO Center= -6.6D-01, 5.7D-01, -4.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.757423 6 C pz 133 0.751662 5 C pz
191 0.642240 7 C pz 46 0.361309 2 C pz
42 0.345175 2 C pz 347 0.338318 11 C pz
104 -0.324847 4 C pz 289 -0.313149 9 C pz
129 0.281629 5 C pz 158 -0.250315 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.121581D-02
MO Center= -7.4D-01, -1.6D+00, -6.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.844315 17 H s 288 2.875347 9 C py
442 -2.717894 18 H s 210 -2.419569 8 Br s
287 -2.316086 9 C px 452 -2.262297 19 H s
412 -2.127050 15 H s 317 -2.093540 10 C py
189 2.060074 7 C px 101 1.921842 4 C s
Vector 64 Occ=0.000000D+00 E= 2.431292D-02
MO Center= -6.1D-01, 9.2D-01, -4.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.754217 16 H s 402 -3.692193 14 H s
131 -3.403337 5 C px 345 3.316273 11 C px
452 3.248683 19 H s 374 -2.283850 12 C px
74 2.175579 3 C py 442 -1.895665 18 H s
73 -1.875127 3 C px 160 1.816863 6 C px
Vector 65 Occ=0.000000D+00 E= 4.065101D-02
MO Center= -5.9D-01, 1.1D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.654745 14 H s 74 -2.663632 3 C py
101 2.373080 4 C s 210 2.260091 8 Br s
412 -1.850312 15 H s 392 -1.766187 13 H s
345 1.414598 11 C px 442 -1.400759 18 H s
44 -1.391405 2 C px 130 1.323781 5 C s
Vector 66 Occ=0.000000D+00 E= 4.232801D-02
MO Center= 2.4D-01, -2.9D-01, 9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.693167 12 C pz 162 -1.345381 6 C pz
191 1.213954 7 C pz 347 -1.088663 11 C pz
228 -0.999171 8 Br pz 46 -0.879569 2 C pz
289 -0.880084 9 C pz 219 0.524294 8 Br pz
225 0.464474 8 Br pz 318 0.427895 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.842111D-02
MO Center= -4.7D-01, -1.2D+00, -4.7D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.922916 19 H s 210 4.686924 8 Br s
442 4.440489 18 H s 189 -3.231824 7 C px
345 -3.216243 11 C px 130 -3.138874 5 C s
317 3.060811 10 C py 422 3.074834 16 H s
131 -2.911095 5 C px 315 2.691183 10 C s
Vector 68 Occ=0.000000D+00 E= 5.187219D-02
MO Center= 5.1D-01, 7.4D-01, 2.0D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.229668 15 H s 210 4.797453 8 Br s
402 -4.382488 14 H s 189 -4.307802 7 C px
432 3.836262 17 H s 103 -3.637010 4 C py
422 -3.463495 16 H s 74 2.522486 3 C py
442 -2.501562 18 H s 131 2.020106 5 C px
Vector 69 Occ=0.000000D+00 E= 6.322487D-02
MO Center= -1.1D-01, 6.3D-01, -3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.712458 12 C pz 228 1.239991 8 Br pz
347 -1.235392 11 C pz 46 -0.942706 2 C pz
75 -0.806684 3 C pz 318 0.752595 10 C pz
191 -0.716427 7 C pz 104 0.550321 4 C pz
219 -0.483599 8 Br pz 225 -0.471017 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.654486D-02
MO Center= -6.9D-01, 1.3D-01, -6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.427761 10 C pz 104 1.414039 4 C pz
289 -1.310672 9 C pz 191 1.294333 7 C pz
46 1.211279 2 C pz 75 -1.164732 3 C pz
376 -0.511078 12 C pz 228 -0.451542 8 Br pz
162 -0.407575 6 C pz 133 -0.341712 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.912773D-02
MO Center= -7.5D-01, 4.2D-01, -7.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.247576 6 C pz 376 -4.046313 12 C pz
191 -2.695813 7 C pz 46 2.542247 2 C pz
133 -1.851916 5 C pz 347 1.672478 11 C pz
75 -1.658615 3 C pz 289 1.579689 9 C pz
210 0.653129 8 Br s 189 -0.451761 7 C px
Vector 72 Occ=0.000000D+00 E= 7.320583D-02
MO Center= -2.1D-02, 3.2D-01, -2.9D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.263320 8 Br s 189 -5.718072 7 C px
44 4.272606 2 C px 188 -4.245955 7 C s
102 3.351898 4 C px 412 -2.984416 15 H s
315 2.896612 10 C s 373 -2.910180 12 C s
226 -2.748897 8 Br px 130 -2.614639 5 C s
Vector 73 Occ=0.000000D+00 E= 7.829545D-02
MO Center= 9.0D-02, -2.3D-01, -2.3D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.002711 7 C px 315 -4.999959 10 C s
442 4.544083 18 H s 402 -4.007444 14 H s
317 3.776227 10 C py 412 3.717752 15 H s
188 3.494875 7 C s 287 -3.348670 9 C px
74 2.866035 3 C py 130 2.767275 5 C s
Vector 74 Occ=0.000000D+00 E= 8.643892D-02
MO Center= -3.8D-01, 6.2D-01, 1.2D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.287987 10 C s 210 -6.632188 8 Br s
101 -6.484886 4 C s 189 5.981435 7 C px
73 5.004429 3 C px 344 4.355285 11 C s
130 -4.014048 5 C s 422 -3.798018 16 H s
316 2.426826 10 C px 131 2.299033 5 C px
Vector 75 Occ=0.000000D+00 E= 9.064387D-02
MO Center= -2.0D+00, 1.6D+00, -5.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.453162 7 C px 160 -5.425238 6 C px
44 -5.377909 2 C px 374 4.881213 12 C px
210 -4.759830 8 Br s 402 -4.316236 14 H s
74 4.157145 3 C py 161 3.599624 6 C py
422 -3.198392 16 H s 344 3.049038 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003953D-01
MO Center= 2.6D-01, -1.7D-01, -8.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.883492 10 C s 210 -7.990855 8 Br s
130 -7.046962 5 C s 101 -6.479688 4 C s
102 5.000592 4 C px 422 4.817212 16 H s
344 4.158430 11 C s 412 -4.159282 15 H s
373 -3.907439 12 C s 72 3.641158 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041579D-01
MO Center= -3.5D-01, -7.9D-01, -4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.869630 12 C pz 162 3.570290 6 C pz
46 2.840836 2 C pz 347 2.076906 11 C pz
133 -2.062248 5 C pz 75 -1.545566 3 C pz
191 -1.534706 7 C pz 228 1.103293 8 Br pz
318 -1.094013 10 C pz 104 0.924100 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089617D-01
MO Center= -8.9D-01, 4.0D+00, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.543839 15 H s 402 5.718588 14 H s
103 -5.439847 4 C py 74 -4.228240 3 C py
375 -4.014102 12 C py 161 -3.706560 6 C py
102 -3.434142 4 C px 315 -3.162735 10 C s
44 -3.007505 2 C px 72 -2.998050 3 C s
Vector 79 Occ=0.000000D+00 E= 1.110933D-01
MO Center= -1.4D+00, -2.8D+00, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.525434 10 C s 189 8.285652 7 C px
317 6.920476 10 C py 442 6.901541 18 H s
287 -6.243739 9 C px 210 -5.608510 8 Br s
72 -4.631845 3 C s 432 4.499034 17 H s
344 -3.686207 11 C s 375 3.211038 12 C py
Vector 80 Occ=0.000000D+00 E= 1.115121D-01
MO Center= -2.7D-01, 4.9D-01, 2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 4.955268 10 C s 189 -3.262916 7 C px
287 3.177707 9 C px 72 2.696437 3 C s
210 2.324037 8 Br s 162 -2.211489 6 C pz
344 2.118107 11 C s 191 2.062152 7 C pz
133 1.898519 5 C pz 317 -1.876038 10 C py
Vector 81 Occ=0.000000D+00 E= 1.156218D-01
MO Center= -2.8D-01, 1.1D-01, 5.4D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.010907 10 C s 101 -14.381578 4 C s
130 -11.229269 5 C s 73 11.154379 3 C px
287 9.144349 9 C px 72 8.950052 3 C s
344 8.018144 11 C s 188 -7.758396 7 C s
210 7.759551 8 Br s 373 -6.908816 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245354D-01
MO Center= -7.5D-01, 2.5D-01, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.897252 12 C pz 104 1.774119 4 C pz
347 1.498018 11 C pz 191 -1.295200 7 C pz
133 -0.788300 5 C pz 75 -0.683706 3 C pz
162 0.679797 6 C pz 228 0.484360 8 Br pz
374 0.419595 12 C px 315 0.378784 10 C s
Vector 83 Occ=0.000000D+00 E= 1.302115D-01
MO Center= -1.6D+00, -1.5D+00, -1.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.020028 17 H s 288 9.170697 9 C py
345 -9.016249 11 C px 452 -8.656435 19 H s
103 5.154696 4 C py 161 4.831263 6 C py
287 -4.182144 9 C px 131 4.079838 5 C px
412 -3.497580 15 H s 130 3.456848 5 C s
Vector 84 Occ=0.000000D+00 E= 1.321385D-01
MO Center= -6.7D-01, 3.1D-01, -8.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.452087 4 C pz 75 -2.948276 3 C pz
318 -2.944081 10 C pz 162 2.872611 6 C pz
133 -2.776570 5 C pz 345 -2.417011 11 C px
289 2.226649 9 C pz 376 -2.081887 12 C pz
347 2.005221 11 C pz 287 -1.958518 9 C px
Vector 85 Occ=0.000000D+00 E= 1.349548D-01
MO Center= -7.5D-01, -8.7D-01, -5.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.612314 7 C px 210 -5.473797 8 Br s
374 5.431910 12 C px 345 -5.392662 11 C px
160 -4.761274 6 C px 316 4.750280 10 C px
344 4.700696 11 C s 402 4.238284 14 H s
44 -4.201476 2 C px 287 -3.776976 9 C px
Vector 86 Occ=0.000000D+00 E= 1.371260D-01
MO Center= 1.1D-01, 2.1D+00, -2.0D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.210813 16 H s 74 7.951343 3 C py
402 -7.227522 14 H s 131 -6.614134 5 C px
189 -5.128708 7 C px 130 -4.747466 5 C s
374 -4.373093 12 C px 103 -3.972558 4 C py
210 3.598052 8 Br s 45 -3.301854 2 C py
Vector 87 Occ=0.000000D+00 E= 1.505619D-01
MO Center= -1.2D+00, 5.4D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.471410 2 C pz 376 -4.385288 12 C pz
75 -2.892717 3 C pz 289 2.452651 9 C pz
191 -1.864236 7 C pz 162 1.240999 6 C pz
318 -1.138550 10 C pz 133 1.057387 5 C pz
44 -0.959645 2 C px 131 0.899271 5 C px
Vector 88 Occ=0.000000D+00 E= 1.519421D-01
MO Center= -1.1D+00, 1.1D+00, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.855597 8 Br s 44 4.125127 2 C px
432 4.125383 17 H s 412 3.706777 15 H s
422 -3.323447 16 H s 73 -3.238416 3 C px
402 -2.861119 14 H s 103 -2.614489 4 C py
374 -2.379723 12 C px 288 2.181383 9 C py
Vector 89 Occ=0.000000D+00 E= 1.535836D-01
MO Center= 1.0D-01, 1.3D+00, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.507958 10 C s 412 -6.306791 15 H s
130 -5.805480 5 C s 422 5.596041 16 H s
103 5.023982 4 C py 131 -5.025872 5 C px
102 4.775356 4 C px 344 3.613025 11 C s
101 -3.330173 4 C s 72 3.185939 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589169D-01
MO Center= -9.6D-01, -8.6D-01, -8.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.299795 5 C s 315 -10.214478 10 C s
442 -9.958217 18 H s 101 9.143720 4 C s
317 -9.165758 10 C py 432 7.708333 17 H s
422 -7.604886 16 H s 102 -7.555916 4 C px
287 -7.461131 9 C px 452 6.478255 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698226D-01
MO Center= -6.7D-01, 1.2D+00, -3.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.103822 4 C s 422 10.578685 16 H s
103 9.285913 4 C py 131 -8.765302 5 C px
412 -8.395776 15 H s 315 -8.018413 10 C s
345 7.553968 11 C px 72 -7.397004 3 C s
74 -7.394754 3 C py 344 -6.632606 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738090D-01
MO Center= -8.3D-01, -5.2D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.032616 11 C pz 376 -3.614747 12 C pz
210 3.402231 8 Br s 191 2.880850 7 C pz
318 -2.567768 10 C pz 189 -1.891114 7 C px
75 1.345008 3 C pz 374 -1.232369 12 C px
131 -1.154525 5 C px 44 1.109391 2 C px
Vector 93 Occ=0.000000D+00 E= 1.765988D-01
MO Center= -8.6D-02, -9.9D-01, 2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.844376 8 Br s 317 5.068413 10 C py
189 -4.909158 7 C px 288 -4.272812 9 C py
442 3.971971 18 H s 452 -3.978512 19 H s
374 -3.884147 12 C px 345 -3.595061 11 C px
287 -3.383000 9 C px 188 -3.215832 7 C s
Vector 94 Occ=0.000000D+00 E= 1.850847D-01
MO Center= -4.7D-01, 4.8D-01, -9.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.455991 10 C s 101 -14.731940 4 C s
72 12.405037 3 C s 130 -12.314280 5 C s
287 10.580405 9 C px 373 -9.324730 12 C s
188 -8.790340 7 C s 73 8.684752 3 C px
102 8.321961 4 C px 344 7.854132 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863012D-01
MO Center= -9.2D-01, -3.6D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.474299 10 C s 288 10.054996 9 C py
161 9.711658 6 C py 346 9.164587 11 C py
188 -8.885586 7 C s 74 -8.489996 3 C py
375 -8.252349 12 C py 317 -8.007554 10 C py
103 7.773411 4 C py 45 6.977426 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930591D-01
MO Center= -1.7D-01, 6.8D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.157364 4 C pz 75 3.977208 3 C pz
133 3.992662 5 C pz 46 -3.593347 2 C pz
315 -3.397816 10 C s 210 -2.930692 8 Br s
189 2.804974 7 C px 289 2.772258 9 C pz
318 -2.601792 10 C pz 162 -2.557561 6 C pz
Vector 97 Occ=0.000000D+00 E= 1.945475D-01
MO Center= -6.7D-01, 9.0D-01, 4.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.106203 8 Br s 189 14.660028 7 C px
44 -11.551302 2 C px 188 7.306185 7 C s
72 -6.808354 3 C s 374 6.132826 12 C px
102 -5.971757 4 C px 130 5.648574 5 C s
74 -5.524330 3 C py 315 -5.428883 10 C s
Vector 98 Occ=0.000000D+00 E= 2.020755D-01
MO Center= -8.5D-01, -5.4D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.808037 7 C pz 289 -4.916192 9 C pz
318 4.296500 10 C pz 46 4.074518 2 C pz
75 -3.059500 3 C pz 347 -2.928221 11 C pz
104 2.668876 4 C pz 133 -2.292417 5 C pz
376 -2.217687 12 C pz 189 1.019897 7 C px
Vector 99 Occ=0.000000D+00 E= 2.088619D-01
MO Center= 3.3D-01, -1.4D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.103140 7 C px 315 -13.895557 10 C s
210 -13.485562 8 Br s 188 10.099197 7 C s
130 9.396742 5 C s 373 9.125720 12 C s
72 -8.440426 3 C s 102 -8.253966 4 C px
287 -8.001753 9 C px 101 7.292380 4 C s
Vector 100 Occ=0.000000D+00 E= 2.201676D-01
MO Center= -7.6D-02, 6.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 11.046857 8 Br s 162 -7.902046 6 C pz
189 -6.812467 7 C px 376 5.809512 12 C pz
161 -5.233253 6 C py 44 -4.811642 2 C px
73 4.780324 3 C px 103 -4.604248 4 C py
344 -4.169447 11 C s 317 4.010249 10 C py
Vector 101 Occ=0.000000D+00 E= 2.211053D-01
MO Center= 5.9D-01, 2.7D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 15.532835 6 C pz 376 -11.190323 12 C pz
191 -9.078339 7 C pz 133 -7.188256 5 C pz
210 5.475016 8 Br s 347 4.341838 11 C pz
289 4.276589 9 C pz 104 3.760008 4 C pz
46 3.498634 2 C pz 73 3.418497 3 C px
Vector 102 Occ=0.000000D+00 E= 2.249862D-01
MO Center= 8.5D-02, 2.5D-01, -8.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.497112 10 C s 101 -21.999115 4 C s
130 -19.638202 5 C s 72 16.351664 3 C s
344 16.396895 11 C s 287 12.924171 9 C px
190 10.233316 7 C py 73 10.109255 3 C px
346 9.809145 11 C py 373 -9.560157 12 C s
Vector 103 Occ=0.000000D+00 E= 2.268157D-01
MO Center= 1.7D-01, 2.1D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.916607 6 C pz 376 -8.810629 12 C pz
191 -6.165922 7 C pz 315 5.569746 10 C s
101 -3.888646 4 C s 347 3.730570 11 C pz
130 -3.394152 5 C s 72 2.768971 3 C s
344 2.462146 11 C s 289 2.196809 9 C pz
Vector 104 Occ=0.000000D+00 E= 2.324916D-01
MO Center= -4.5D-01, 3.2D-02, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 35.993130 10 C s 101 -26.493816 4 C s
130 -22.905960 5 C s 72 19.128728 3 C s
190 14.869326 7 C py 344 14.871617 11 C s
73 13.496019 3 C px 373 -13.412941 12 C s
287 13.157231 9 C px 188 -11.544080 7 C s
Vector 105 Occ=0.000000D+00 E= 2.370060D-01
MO Center= -3.7D-01, 8.3D-02, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.419629 10 C s 374 9.678715 12 C px
101 -8.923768 4 C s 160 -8.156817 6 C px
344 7.489513 11 C s 131 6.623601 5 C px
73 6.572946 3 C px 189 6.366877 7 C px
159 5.521883 6 C s 44 -4.762240 2 C px
Vector 106 Occ=0.000000D+00 E= 2.422982D-01
MO Center= -6.3D-01, 7.8D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.443354 10 C s 101 17.195666 4 C s
189 -14.854883 7 C px 130 12.732956 5 C s
210 9.209593 8 Br s 344 -8.873258 11 C s
375 -8.804070 12 C py 72 -6.525681 3 C s
316 -6.418637 10 C px 73 -6.007812 3 C px
Vector 107 Occ=0.000000D+00 E= 2.448932D-01
MO Center= -1.2D+00, -5.9D-01, -8.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.521800 7 C px 315 -8.204691 10 C s
317 7.817850 10 C py 375 7.387139 12 C py
287 -6.902452 9 C px 346 -5.891472 11 C py
345 5.724785 11 C px 210 -5.365975 8 Br s
422 -5.302078 16 H s 130 5.071224 5 C s
Vector 108 Occ=0.000000D+00 E= 2.580464D-01
MO Center= -9.2D-01, 6.3D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 23.474080 10 C s 101 -15.341667 4 C s
161 13.846650 6 C py 188 -9.946246 7 C s
130 -9.699350 5 C s 72 9.633998 3 C s
288 9.228673 9 C py 344 9.247355 11 C s
373 -7.787889 12 C s 210 6.906249 8 Br s
Vector 109 Occ=0.000000D+00 E= 2.615448D-01
MO Center= -5.9D-01, 3.2D-01, -5.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.907760 10 C s 189 -16.600700 7 C px
130 -15.789051 5 C s 72 14.417310 3 C s
101 -14.023873 4 C s 287 14.025234 9 C px
160 12.000648 6 C px 373 -11.960791 12 C s
73 9.793580 3 C px 188 -9.365835 7 C s
Vector 110 Occ=0.000000D+00 E= 2.639432D-01
MO Center= 4.5D-01, -5.7D-02, 6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.967157 10 C s 130 -9.630869 5 C s
189 -9.554502 7 C px 72 8.358561 3 C s
160 8.342714 6 C px 287 8.254591 9 C px
101 -7.734640 4 C s 373 -6.917149 12 C s
374 -6.777019 12 C px 73 6.106531 3 C px
Vector 111 Occ=0.000000D+00 E= 2.770683D-01
MO Center= -2.6D-01, -1.6D-01, -5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.345598 10 C s 344 15.772089 11 C s
101 -15.042768 4 C s 161 14.950846 6 C py
287 12.675456 9 C px 45 12.058160 2 C py
346 11.480154 11 C py 188 -10.972436 7 C s
73 10.895084 3 C px 131 10.802614 5 C px
Vector 112 Occ=0.000000D+00 E= 2.824315D-01
MO Center= -1.7D+00, 7.6D-01, -9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.724748 2 C pz 376 -6.578169 12 C pz
75 -3.105297 3 C pz 374 2.557633 12 C px
17 -2.421453 1 O pz 44 -2.407035 2 C px
347 2.278498 11 C pz 73 2.196370 3 C px
160 -2.163972 6 C px 189 2.028546 7 C px
Vector 113 Occ=0.000000D+00 E= 2.836604D-01
MO Center= -1.4D+00, 8.3D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -9.957545 12 C px 44 9.276143 2 C px
189 -8.978659 7 C px 160 8.902351 6 C px
73 -8.373145 3 C px 101 5.708926 4 C s
39 5.654003 2 C s 315 -4.888253 10 C s
131 -4.139224 5 C px 286 4.135536 9 C s
Vector 114 Occ=0.000000D+00 E= 2.916031D-01
MO Center= -1.3D+00, -5.6D-02, -6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.107779 4 C s 315 -16.303363 10 C s
130 11.494844 5 C s 344 -10.833714 11 C s
189 -10.732329 7 C px 74 -10.163484 3 C py
103 10.101292 4 C py 72 -9.497331 3 C s
316 -8.508624 10 C px 73 -7.520862 3 C px
Vector 115 Occ=0.000000D+00 E= 2.977672D-01
MO Center= -4.0D-01, 7.6D-01, -1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.392982 10 C s 101 -15.478775 4 C s
130 -15.124021 5 C s 375 10.226446 12 C py
102 10.130231 4 C px 73 8.809293 3 C px
344 8.761216 11 C s 190 8.553744 7 C py
374 7.233266 12 C px 72 7.121720 3 C s
Vector 116 Occ=0.000000D+00 E= 3.029385D-01
MO Center= -4.2D-01, -1.3D-01, -2.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.158657 2 C px 375 9.675560 12 C py
189 -9.450612 7 C px 345 -8.318362 11 C px
160 8.092277 6 C px 374 -8.032260 12 C px
102 7.938750 4 C px 315 7.959955 10 C s
103 7.629011 4 C py 130 -7.552394 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152083D-01
MO Center= 3.6D-01, 5.8D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 25.964300 10 C s 130 -14.826855 5 C s
287 13.885278 9 C px 72 12.482321 3 C s
102 11.136532 4 C px 373 -11.115651 12 C s
188 -10.822907 7 C s 101 -10.579976 4 C s
210 9.728474 8 Br s 189 -9.665876 7 C px
Vector 118 Occ=0.000000D+00 E= 3.152980D-01
MO Center= -6.8D-01, 6.3D-02, -3.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.464066 10 C s 130 -15.413875 5 C s
101 -13.768610 4 C s 287 12.774755 9 C px
72 12.315187 3 C s 131 -12.320851 5 C px
102 11.486004 4 C px 74 11.143313 3 C py
375 10.882678 12 C py 190 9.642941 7 C py
Vector 119 Occ=0.000000D+00 E= 3.241721D-01
MO Center= -1.5D+00, -6.3D-01, -9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.367161 10 C s 101 -18.131587 4 C s
130 -15.432276 5 C s 317 14.879704 10 C py
73 14.593131 3 C px 344 14.635122 11 C s
316 13.222154 10 C px 442 11.702287 18 H s
374 10.479854 12 C px 45 10.228736 2 C py
Vector 120 Occ=0.000000D+00 E= 3.265749D-01
MO Center= -1.2D+00, 3.3D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -8.850278 8 Br s 101 8.678802 4 C s
14 -7.634628 1 O s 103 7.580296 4 C py
130 7.220154 5 C s 317 -6.869096 10 C py
72 -6.504979 3 C s 190 -6.516117 7 C py
74 -6.406836 3 C py 288 6.001469 9 C py
Vector 121 Occ=0.000000D+00 E= 3.291384D-01
MO Center= 1.1D+00, -6.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.236206 8 Br pz 191 3.981977 7 C pz
101 -3.464059 4 C s 315 3.007161 10 C s
219 -2.971327 8 Br pz 130 -2.946388 5 C s
46 2.655123 2 C pz 317 2.653396 10 C py
162 -2.331668 6 C pz 190 2.228437 7 C py
Vector 122 Occ=0.000000D+00 E= 3.399048D-01
MO Center= -1.3D-01, 6.6D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.897995 6 C py 190 -8.971263 7 C py
103 8.032206 4 C py 288 7.901575 9 C py
130 6.882343 5 C s 101 6.577561 4 C s
132 -6.409022 5 C py 282 -6.393197 9 C s
72 -5.967314 3 C s 432 5.438510 17 H s
Vector 123 Occ=0.000000D+00 E= 3.486808D-01
MO Center= 4.8D-01, -4.3D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.757413 7 C px 374 7.526523 12 C px
160 -7.486634 6 C px 184 -5.947865 7 C s
344 5.025282 11 C s 159 4.685070 6 C s
188 4.633347 7 C s 210 -4.518259 8 Br s
14 -4.410854 1 O s 44 -4.391142 2 C px
Vector 124 Occ=0.000000D+00 E= 3.612998D-01
MO Center= -2.3D-01, 4.9D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.492721 7 C px 317 8.589723 10 C py
375 8.585495 12 C py 14 -7.854608 1 O s
188 7.622292 7 C s 346 -7.458883 11 C py
422 -7.382507 16 H s 126 7.138120 5 C s
131 6.842034 5 C px 160 -6.726295 6 C px
Vector 125 Occ=0.000000D+00 E= 3.653466D-01
MO Center= -6.7D-01, 2.2D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.294644 10 C s 131 -6.385034 5 C px
422 6.155150 16 H s 374 5.493123 12 C px
375 -5.375943 12 C py 344 5.215131 11 C s
45 4.790756 2 C py 161 4.751226 6 C py
44 -4.609197 2 C px 189 4.331913 7 C px
Vector 126 Occ=0.000000D+00 E= 3.781451D-01
MO Center= -1.1D+00, 3.6D-01, -7.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.459944 8 Br s 189 14.224954 7 C px
103 10.928079 4 C py 14 9.836430 1 O s
101 9.493258 4 C s 375 -9.358996 12 C py
315 -8.022723 10 C s 130 7.688031 5 C s
44 7.598623 2 C px 345 7.568854 11 C px
Vector 127 Occ=0.000000D+00 E= 3.938182D-01
MO Center= -7.1D-01, -2.9D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.152310 7 C px 210 -19.803999 8 Br s
374 10.345791 12 C px 44 -9.700717 2 C px
160 -8.632050 6 C px 188 8.290323 7 C s
102 -7.489043 4 C px 72 -7.086457 3 C s
311 -6.843801 10 C s 16 -5.526230 1 O py
Vector 128 Occ=0.000000D+00 E= 4.099616D-01
MO Center= -4.9D-01, 5.1D-01, -3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.139352 7 C px 44 -8.899173 2 C px
210 -8.016948 8 Br s 374 7.788331 12 C px
160 -7.569314 6 C px 14 -5.540400 1 O s
373 4.336596 12 C s 188 4.089281 7 C s
159 3.814878 6 C s 131 3.574853 5 C px
Vector 129 Occ=0.000000D+00 E= 4.251082D-01
MO Center= -6.3D-01, -6.2D-01, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.380210 12 C px 155 7.673291 6 C s
160 7.486698 6 C px 131 -6.019140 5 C px
344 -5.801092 11 C s 369 5.827830 12 C s
14 -5.475616 1 O s 345 5.180298 11 C px
375 4.686677 12 C py 422 4.291620 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306084D-01
MO Center= -7.2D-01, 1.0D+00, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.996739 10 C s 101 -13.008703 4 C s
130 -9.535690 5 C s 72 8.743072 3 C s
375 8.691155 12 C py 344 8.402415 11 C s
155 -7.252825 6 C s 102 6.592686 4 C px
190 6.526689 7 C py 316 6.495288 10 C px
Vector 131 Occ=0.000000D+00 E= 4.338312D-01
MO Center= -6.8D-01, -1.9D-01, -5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.956204 8 Br s 288 -6.675657 9 C py
315 -6.322592 10 C s 14 -5.151404 1 O s
97 5.125582 4 C s 189 -4.753904 7 C px
391 4.747021 13 H s 161 -4.685033 6 C py
282 4.572882 9 C s 346 -4.198283 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480311D-01
MO Center= -9.3D-02, 5.9D-01, -2.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.819694 8 Br s 189 -13.919529 7 C px
188 -8.204974 7 C s 155 6.941708 6 C s
374 -6.283689 12 C px 72 5.703662 3 C s
373 -5.614383 12 C s 315 5.418851 10 C s
44 4.936648 2 C px 68 -4.902092 3 C s
Vector 133 Occ=0.000000D+00 E= 4.646979D-01
MO Center= -9.0D-01, 9.0D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.108416 2 C px 39 -7.688462 2 C s
14 6.618024 1 O s 315 -5.399385 10 C s
73 -5.247597 3 C px 184 5.126929 7 C s
131 -4.932348 5 C px 374 -4.734061 12 C px
189 4.703371 7 C px 287 -4.215664 9 C px
Vector 134 Occ=0.000000D+00 E= 4.722688D-01
MO Center= -3.9D-01, 5.0D-01, -7.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.485178 6 C px 369 3.305534 12 C s
374 -2.813384 12 C px 191 -2.713571 7 C pz
162 2.683076 6 C pz 189 -2.156154 7 C px
223 1.899032 8 Br px 210 -1.849581 8 Br s
161 -1.761500 6 C py 14 -1.744828 1 O s
Vector 135 Occ=0.000000D+00 E= 4.740853D-01
MO Center= -6.1D-01, -2.2D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.419768 12 C s 160 8.045803 6 C px
189 -5.803384 7 C px 287 5.576803 9 C px
68 5.163711 3 C s 282 -5.124888 9 C s
315 5.103978 10 C s 131 -4.739013 5 C px
374 -4.602686 12 C px 74 -4.424545 3 C py
Vector 136 Occ=0.000000D+00 E= 4.752483D-01
MO Center= -1.0D+00, 6.3D-02, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.452500 10 C s 374 7.439000 12 C px
344 7.221820 11 C s 101 -6.912648 4 C s
160 -6.122903 6 C px 161 5.955535 6 C py
155 -5.902608 6 C s 73 5.671953 3 C px
45 4.900075 2 C py 130 -4.766336 5 C s
Vector 137 Occ=0.000000D+00 E= 4.852140D-01
MO Center= -7.7D-01, 1.1D+00, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.197380 10 C s 130 -9.737123 5 C s
160 9.571197 6 C px 72 9.025767 3 C s
44 8.307230 2 C px 101 -7.615761 4 C s
374 -7.463559 12 C px 287 7.361280 9 C px
210 -6.945419 8 Br s 190 6.179670 7 C py
Vector 138 Occ=0.000000D+00 E= 4.912782D-01
MO Center= -1.1D-01, -3.2D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.427163 7 C px 210 -17.302663 8 Br s
344 6.380966 11 C s 188 6.082973 7 C s
422 -5.924197 16 H s 282 5.567044 9 C s
160 -5.346325 6 C px 223 5.158219 8 Br px
288 5.095444 9 C py 340 -5.030003 11 C s
Vector 139 Occ=0.000000D+00 E= 4.979671D-01
MO Center= -1.1D+00, 3.9D-02, -4.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.648427 11 C s 39 -5.911707 2 C s
184 -5.447326 7 C s 126 5.315749 5 C s
311 -4.575884 10 C s 101 3.360628 4 C s
315 -3.356607 10 C s 103 3.338070 4 C py
282 3.305418 9 C s 313 -3.301060 10 C py
Vector 140 Occ=0.000000D+00 E= 4.993241D-01
MO Center= -1.0D+00, 7.4D-02, -1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.746602 11 C s 39 -2.894125 2 C s
315 -2.715663 10 C s 311 -2.512607 10 C s
126 2.391835 5 C s 101 2.226835 4 C s
287 -1.992617 9 C px 184 -1.893423 7 C s
72 -1.857088 3 C s 74 -1.845504 3 C py
Vector 141 Occ=0.000000D+00 E= 5.051427D-01
MO Center= -5.8D-01, 1.3D+00, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.184489 5 C s 315 -8.547348 10 C s
97 -5.898804 4 C s 184 -5.620779 7 C s
101 5.314229 4 C s 422 5.054967 16 H s
161 -5.018135 6 C py 14 -4.965451 1 O s
103 4.522612 4 C py 288 -4.191811 9 C py
Vector 142 Occ=0.000000D+00 E= 5.251428D-01
MO Center= -1.2D+00, 2.0D+00, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.985013 3 C pz 191 0.820330 7 C pz
75 -0.765615 3 C pz 162 -0.715867 6 C pz
100 0.636627 4 C pz 67 -0.598342 3 C pz
315 -0.536311 10 C s 101 0.526294 4 C s
376 -0.519045 12 C pz 374 -0.473194 12 C px
Vector 143 Occ=0.000000D+00 E= 5.319750D-01
MO Center= -6.3D-01, -1.6D+00, -5.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.681429 12 C pz 162 -1.316168 6 C pz
46 -1.235109 2 C pz 315 1.095582 10 C s
314 -0.908658 10 C pz 285 -0.877757 9 C pz
318 0.823870 10 C pz 347 -0.766819 11 C pz
75 0.754504 3 C pz 101 -0.700367 4 C s
Vector 144 Occ=0.000000D+00 E= 5.367318D-01
MO Center= -1.2D+00, 2.6D-01, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -7.759221 10 C s 282 7.328176 9 C s
126 6.809030 5 C s 97 -6.579557 4 C s
157 -5.508528 6 C py 371 5.471820 12 C py
422 5.190642 16 H s 131 -4.977131 5 C px
68 4.692747 3 C s 184 -4.541109 7 C s
Vector 145 Occ=0.000000D+00 E= 5.435806D-01
MO Center= -1.3D+00, 3.5D-01, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.140011 10 C s 101 -13.411047 4 C s
130 -12.135105 5 C s 72 8.552301 3 C s
73 7.710900 3 C px 340 7.449650 11 C s
311 -7.183130 10 C s 373 -7.150830 12 C s
344 6.373716 11 C s 287 6.330366 9 C px
Vector 146 Occ=0.000000D+00 E= 5.445054D-01
MO Center= -8.8D-01, 1.2D-01, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.904394 10 C s 101 -6.708351 4 C s
130 -6.508549 5 C s 311 -4.845208 10 C s
340 4.815569 11 C s 72 4.346946 3 C s
73 4.142756 3 C px 373 -3.989479 12 C s
188 -3.393893 7 C s 287 3.303070 9 C px
Vector 147 Occ=0.000000D+00 E= 5.556538D-01
MO Center= -9.2D-01, 4.0D-01, -6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.463985 10 C s 39 6.777663 2 C s
156 6.184085 6 C px 370 6.159212 12 C px
210 5.381173 8 Br s 186 -5.031859 7 C py
101 -4.956107 4 C s 41 -4.916945 2 C py
130 -4.856738 5 C s 282 -4.392664 9 C s
Vector 148 Occ=0.000000D+00 E= 5.629661D-01
MO Center= -8.7D-01, 9.4D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.656816 7 C px 97 -9.313582 4 C s
68 8.954764 3 C s 340 8.899519 11 C s
160 8.656261 6 C px 374 -8.038629 12 C px
126 7.099329 5 C s 344 -5.495581 11 C s
131 -5.402727 5 C px 210 4.704885 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.653241D-01
MO Center= -7.4D-01, 1.5D+00, 5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.112343 12 C pz 162 3.921003 6 C pz
191 -2.792099 7 C pz 68 2.627122 3 C s
189 -2.438216 7 C px 374 -2.431248 12 C px
160 2.398429 6 C px 46 2.317189 2 C pz
97 -2.212924 4 C s 344 -2.102331 11 C s
Vector 150 Occ=0.000000D+00 E= 5.867314D-01
MO Center= -6.9D-01, -4.8D-01, -7.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -3.964738 10 C s 39 3.850690 2 C s
101 2.388177 4 C s 344 -2.229788 11 C s
191 -2.073857 7 C pz 130 2.014313 5 C s
184 1.895507 7 C s 189 -1.884137 7 C px
14 -1.796080 1 O s 289 1.737823 9 C pz
Vector 151 Occ=0.000000D+00 E= 5.906116D-01
MO Center= -5.3D-01, 1.7D-01, 2.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.166307 10 C s 189 11.131122 7 C px
344 9.151806 11 C s 374 8.275121 12 C px
101 -8.080191 4 C s 39 -7.894140 2 C s
160 -6.895969 6 C px 210 -6.645463 8 Br s
161 6.304486 6 C py 14 5.951076 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952672D-01
MO Center= -7.0D-01, 5.1D-01, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -2.258795 10 C s 101 2.205135 4 C s
374 -1.886681 12 C px 376 -1.890825 12 C pz
160 1.545539 6 C px 344 -1.536266 11 C s
162 1.497200 6 C pz 46 1.318975 2 C pz
130 1.260084 5 C s 282 -1.218219 9 C s
Vector 153 Occ=0.000000D+00 E= 5.980021D-01
MO Center= -7.8D-01, 3.8D-01, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.644154 4 C s 315 -6.356019 10 C s
130 5.879807 5 C s 210 -5.593314 8 Br s
374 -5.293192 12 C px 68 -5.225307 3 C s
73 -5.227075 3 C px 282 -5.137471 9 C s
157 -5.081184 6 C py 44 4.947318 2 C px
Vector 154 Occ=0.000000D+00 E= 6.105155D-01
MO Center= 2.2D-01, -4.1D-01, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.005281 7 C s 39 8.134357 2 C s
189 8.082731 7 C px 210 -7.859668 8 Br s
223 6.948643 8 Br px 315 -6.718642 10 C s
311 -5.844885 10 C s 287 -5.599448 9 C px
317 5.360583 10 C py 72 -4.504582 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157659D-01
MO Center= -5.3D-01, -1.0D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.904373 6 C pz 376 -2.600843 12 C pz
191 -1.899463 7 C pz 133 -1.872206 5 C pz
314 -1.297388 10 C pz 249 -1.103950 8 Br dxz
42 1.048420 2 C pz 71 -0.990949 3 C pz
343 0.939918 11 C pz 267 0.912808 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.257916D-01
MO Center= 6.3D-01, -3.8D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.438222 8 Br dxz 191 2.083788 7 C pz
243 -1.373356 8 Br dxz 162 -1.156258 6 C pz
187 1.096751 7 C pz 126 1.075244 5 C s
97 -0.950983 4 C s 46 0.906936 2 C pz
343 0.855505 11 C pz 42 0.769442 2 C pz
Vector 157 Occ=0.000000D+00 E= 6.311924D-01
MO Center= 1.6D+00, -2.1D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.138113 5 C s 162 2.677763 6 C pz
133 -2.574286 5 C pz 39 2.078311 2 C s
104 2.036168 4 C pz 245 -1.841841 8 Br dyz
97 -1.752556 4 C s 251 1.733824 8 Br dyz
376 -1.626245 12 C pz 340 -1.538017 11 C s
Vector 158 Occ=0.000000D+00 E= 6.335385D-01
MO Center= -4.4D-01, 4.7D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.519056 5 C s 340 -9.823932 11 C s
39 9.601856 2 C s 68 -9.609307 3 C s
311 8.778454 10 C s 184 -5.538613 7 C s
97 -4.667219 4 C s 287 4.075048 9 C px
315 4.014212 10 C s 375 -3.928327 12 C py
Vector 159 Occ=0.000000D+00 E= 6.407344D-01
MO Center= -4.9D-01, 1.1D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.206091 7 C s 189 11.630631 7 C px
68 10.795900 3 C s 287 -7.860613 9 C px
282 -7.509503 9 C s 73 -7.145022 3 C px
190 -7.083139 7 C py 130 7.042124 5 C s
315 -6.860916 10 C s 72 -6.585813 3 C s
Vector 160 Occ=0.000000D+00 E= 6.416811D-01
MO Center= -1.0D+00, 6.3D-01, -5.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.468380 6 C pz 376 -3.346428 12 C pz
191 -2.475681 7 C pz 347 2.361092 11 C pz
189 -1.962922 7 C px 184 -1.872939 7 C s
318 -1.739451 10 C pz 42 1.517816 2 C pz
289 1.467948 9 C pz 68 -1.196504 3 C s
Vector 161 Occ=0.000000D+00 E= 6.473162D-01
MO Center= -8.7D-01, 1.8D-01, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.172580 9 C s 39 3.908601 2 C s
131 -2.414864 5 C px 315 2.241685 10 C s
347 2.075264 11 C pz 345 1.974646 11 C px
287 1.902149 9 C px 318 -1.843455 10 C pz
102 1.678191 4 C px 155 -1.599148 6 C s
Vector 162 Occ=0.000000D+00 E= 6.487049D-01
MO Center= -1.3D+00, -4.2D-01, -8.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.800640 2 C s 282 8.462386 9 C s
317 -5.499866 10 C py 287 4.429829 9 C px
155 -4.381702 6 C s 441 -4.149473 18 H s
345 4.108176 11 C px 442 -3.906290 18 H s
184 3.875106 7 C s 316 -3.786128 10 C px
Vector 163 Occ=0.000000D+00 E= 6.551527D-01
MO Center= -5.9D-01, 1.0D+00, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.611927 5 C s 131 -10.505827 5 C px
97 10.448115 4 C s 160 10.362824 6 C px
130 -9.734127 5 C s 374 -9.709247 12 C px
315 9.210042 10 C s 102 8.253760 4 C px
375 7.785417 12 C py 39 -7.728075 2 C s
Vector 164 Occ=0.000000D+00 E= 6.582255D-01
MO Center= -6.4D-01, -1.5D+00, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.492306 10 C py 288 9.331730 9 C py
101 7.270675 4 C s 340 -6.497504 11 C s
369 6.471019 12 C s 190 -6.025889 7 C py
130 5.857059 5 C s 287 -5.879480 9 C px
184 -5.821099 7 C s 431 5.677973 17 H s
Vector 165 Occ=0.000000D+00 E= 6.645885D-01
MO Center= -4.9D-01, 1.2D+00, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.283361 10 C s 103 10.863012 4 C py
74 -10.352073 3 C py 282 9.297112 9 C s
344 9.325404 11 C s 45 8.347101 2 C py
161 6.743955 6 C py 39 6.671799 2 C s
402 6.366310 14 H s 73 6.041395 3 C px
Vector 166 Occ=0.000000D+00 E= 6.692875D-01
MO Center= -3.6D-01, 5.6D-01, -4.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.507011 12 C pz 162 -3.521356 6 C pz
315 -3.239087 10 C s 184 -2.561389 7 C s
46 -2.475624 2 C pz 101 2.482231 4 C s
131 -2.381540 5 C px 133 2.330090 5 C pz
344 -2.187648 11 C s 374 -2.049319 12 C px
Vector 167 Occ=0.000000D+00 E= 6.728717D-01
MO Center= -6.4D-01, -2.8D-01, 5.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 3.538794 10 C s 101 -2.771177 4 C s
184 2.552055 7 C s 344 2.085712 11 C s
126 2.028194 5 C s 191 -1.872536 7 C pz
130 -1.848764 5 C s 340 1.832273 11 C s
46 -1.764817 2 C pz 73 1.751067 3 C px
Vector 168 Occ=0.000000D+00 E= 6.761210D-01
MO Center= -3.0D-01, 1.3D+00, -4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 16.878677 10 C s 97 15.729161 4 C s
101 -11.277761 4 C s 340 11.170687 11 C s
375 9.350006 12 C py 68 -9.274890 3 C s
130 -8.597308 5 C s 72 8.471390 3 C s
344 6.962302 11 C s 288 6.848114 9 C py
Vector 169 Occ=0.000000D+00 E= 6.871607D-01
MO Center= -9.0D-01, -1.9D-01, -8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.934599 4 C s 315 -15.787828 10 C s
311 13.951033 10 C s 130 12.389693 5 C s
73 -10.617033 3 C px 72 -9.281030 3 C s
190 -9.020176 7 C py 282 -8.162541 9 C s
39 7.387076 2 C s 189 -7.347049 7 C px
Vector 170 Occ=0.000000D+00 E= 6.935881D-01
MO Center= -2.0D-01, 1.2D-01, -2.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.313162 12 C pz 162 2.217402 6 C pz
315 -1.201371 10 C s 191 -1.034182 7 C pz
347 1.016334 11 C pz 73 -0.966204 3 C px
184 -0.960170 7 C s 101 0.863261 4 C s
270 0.861074 8 Br fyyz 344 -0.784626 11 C s
Vector 171 Occ=0.000000D+00 E= 6.965789D-01
MO Center= 2.5D-02, -3.2D-01, -1.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.404698 5 C s 282 8.073564 9 C s
184 -7.794503 7 C s 317 6.925454 10 C py
287 -6.267544 9 C px 375 6.211487 12 C py
161 -5.612640 6 C py 315 -5.514253 10 C s
345 -5.213721 11 C px 346 -5.080896 11 C py
Vector 172 Occ=0.000000D+00 E= 7.064884D-01
MO Center= -3.3D-01, -7.0D-02, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.074133 10 C s 315 -10.545526 10 C s
68 8.868505 3 C s 130 7.009047 5 C s
369 -6.592175 12 C s 340 -6.276491 11 C s
373 6.188767 12 C s 188 6.131248 7 C s
161 -5.866095 6 C py 101 5.691583 4 C s
Vector 173 Occ=0.000000D+00 E= 7.140829D-01
MO Center= 5.6D-01, -2.0D-01, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.693490 6 C s 282 -8.859388 9 C s
288 6.391105 9 C py 190 -6.054650 7 C py
315 -5.663782 10 C s 130 5.288122 5 C s
432 5.103572 17 H s 189 4.748558 7 C px
287 -4.694750 9 C px 186 -4.207636 7 C py
Vector 174 Occ=0.000000D+00 E= 7.237660D-01
MO Center= -4.2D-01, 3.9D-01, -4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.066907 3 C s 288 1.057151 9 C py
162 -0.990295 6 C pz 376 0.990505 12 C pz
184 0.958839 7 C s 282 -0.960187 9 C s
372 -0.934799 12 C pz 129 0.865691 5 C pz
190 -0.818121 7 C py 161 0.774240 6 C py
Vector 175 Occ=0.000000D+00 E= 7.278751D-01
MO Center= 4.7D-01, -4.9D-01, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.694439 7 C px 184 -8.152450 7 C s
210 -7.699802 8 Br s 315 -7.276585 10 C s
282 6.820231 9 C s 188 5.626125 7 C s
161 -5.359369 6 C py 311 5.242078 10 C s
345 4.917236 11 C px 373 4.922603 12 C s
Vector 176 Occ=0.000000D+00 E= 7.363798D-01
MO Center= -9.8D-01, 3.2D-01, -6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.251884 7 C px 187 1.007237 7 C pz
184 -0.986455 7 C s 285 -0.850000 9 C pz
210 -0.831700 8 Br s 191 0.692231 7 C pz
42 -0.663751 2 C pz 71 0.622781 3 C pz
158 -0.616956 6 C pz 249 0.555076 8 Br dxz
Vector 177 Occ=0.000000D+00 E= 7.450586D-01
MO Center= -9.5D-01, 4.2D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.974184 7 C px 68 4.978661 3 C s
184 -3.896320 7 C s 128 -3.672652 5 C py
98 3.373093 4 C px 315 3.348034 10 C s
317 3.278152 10 C py 157 -3.148400 6 C py
344 3.014114 11 C s 101 -2.949115 4 C s
Vector 178 Occ=0.000000D+00 E= 7.485791D-01
MO Center= -6.9D-01, 3.7D-01, -6.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.490349 7 C px 315 5.856278 10 C s
68 5.818909 3 C s 101 -4.701559 4 C s
340 -4.677678 11 C s 344 4.499281 11 C s
317 4.296857 10 C py 128 -4.140111 5 C py
316 3.914926 10 C px 98 3.868283 4 C px
Vector 179 Occ=0.000000D+00 E= 7.634683D-01
MO Center= 3.0D-01, -3.5D-01, 8.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.225066 7 C px 160 -7.857790 6 C px
210 -7.623193 8 Br s 374 7.355109 12 C px
311 -6.887894 10 C s 371 -6.746886 12 C py
342 -6.264282 11 C py 157 5.704116 6 C py
282 5.505073 9 C s 41 -5.094566 2 C py
Vector 180 Occ=0.000000D+00 E= 7.732735D-01
MO Center= -9.2D-01, -2.5D-02, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.744152 2 C s 340 -10.043858 11 C s
155 9.834283 6 C s 126 -9.188437 5 C s
369 -8.814808 12 C s 101 5.083219 4 C s
130 4.983789 5 C s 97 4.938382 4 C s
342 4.909461 11 C py 312 -4.741290 10 C px
Vector 181 Occ=0.000000D+00 E= 7.758418D-01
MO Center= 4.2D-01, -2.4D-01, -1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.976936 6 C pz 191 -2.413886 7 C pz
39 2.186748 2 C s 376 -2.082800 12 C pz
68 -1.619232 3 C s 158 -1.517135 6 C pz
369 -1.326570 12 C s 315 -1.211499 10 C s
289 1.202392 9 C pz 187 1.173548 7 C pz
Vector 182 Occ=0.000000D+00 E= 7.821694D-01
MO Center= -4.2D-01, -2.7D-02, -4.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.028813 2 C s 68 -9.994243 3 C s
184 9.722924 7 C s 282 -9.110880 9 C s
97 8.248453 4 C s 126 -7.504247 5 C s
157 5.634250 6 C py 311 5.549958 10 C s
312 5.052782 10 C px 283 4.868440 9 C px
Vector 183 Occ=0.000000D+00 E= 7.932651D-01
MO Center= -8.5D-01, 1.4D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.721202 11 C s 369 -12.916359 12 C s
155 12.430947 6 C s 311 -11.216736 10 C s
184 -11.098525 7 C s 282 9.170501 9 C s
39 8.549306 2 C s 315 -8.299836 10 C s
126 -5.675134 5 C s 41 5.296920 2 C py
Vector 184 Occ=0.000000D+00 E= 8.000873D-01
MO Center= -5.8D-01, -2.3D-01, -4.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.574828 5 C s 97 -6.469870 4 C s
157 -5.196782 6 C py 315 -5.020209 10 C s
184 -4.670596 7 C s 101 4.633162 4 C s
156 -4.145032 6 C px 39 4.109934 2 C s
344 -4.037787 11 C s 374 -3.902793 12 C px
Vector 185 Occ=0.000000D+00 E= 8.145778D-01
MO Center= 2.0D-01, 6.5D-01, 7.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.650786 5 C s 184 -5.050147 7 C s
315 -4.510477 10 C s 97 -3.463479 4 C s
130 3.417671 5 C s 160 -3.151823 6 C px
101 2.989486 4 C s 44 -2.680967 2 C px
155 2.610684 6 C s 374 2.585087 12 C px
Vector 186 Occ=0.000000D+00 E= 8.158886D-01
MO Center= -4.4D-02, 6.5D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.438509 7 C s 126 -1.899629 5 C s
155 -1.818813 6 C s 270 -1.803822 8 Br fyyz
162 -1.755928 6 C pz 219 1.732131 8 Br pz
160 1.532345 6 C px 374 -1.421039 12 C px
369 1.367859 12 C s 44 1.325281 2 C px
Vector 187 Occ=0.000000D+00 E= 8.328012D-01
MO Center= 3.6D-01, 3.5D-01, 2.3D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.291460 8 Br fyyz 100 0.915722 4 C pz
265 -0.894358 8 Br fxxz 71 -0.827397 3 C pz
376 -0.719174 12 C pz 46 0.646868 2 C pz
267 -0.602720 8 Br fxyz 42 0.538483 2 C pz
184 0.505309 7 C s 251 0.504777 8 Br dyz
Vector 188 Occ=0.000000D+00 E= 8.508124D-01
MO Center= -7.9D-01, -5.2D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.425852 7 C s 155 -8.111679 6 C s
315 6.236667 10 C s 342 5.780299 11 C py
126 5.653141 5 C s 311 5.658366 10 C s
284 -5.566725 9 C py 68 -5.210917 3 C s
287 4.882772 9 C px 101 -4.842839 4 C s
Vector 189 Occ=0.000000D+00 E= 8.644429D-01
MO Center= -7.5D-01, 1.3D+00, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.357838 12 C s 184 8.745307 7 C s
126 -8.057833 5 C s 155 -7.210634 6 C s
41 6.907385 2 C py 99 -6.910161 4 C py
128 -5.492037 5 C py 97 5.362904 4 C s
70 5.046282 3 C py 69 4.972011 3 C px
Vector 190 Occ=0.000000D+00 E= 8.851027D-01
MO Center= 7.6D-01, -8.5D-01, 7.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.017393 8 Br fxyz 314 1.111162 10 C pz
285 -1.061406 9 C pz 162 -0.973013 6 C pz
158 0.887300 6 C pz 156 -0.689963 6 C px
219 -0.628435 8 Br pz 265 0.599354 8 Br fxxz
144 0.514880 5 C dyz 369 -0.505594 12 C s
Vector 191 Occ=0.000000D+00 E= 8.875603D-01
MO Center= 1.1D-01, 4.0D-01, -1.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.110760 8 Br pz 265 -2.343851 8 Br fxxz
270 -1.758962 8 Br fyyz 216 1.616152 8 Br pz
272 -1.110817 8 Br fzzz 225 1.092946 8 Br pz
100 -1.016288 4 C pz 71 0.953985 3 C pz
267 0.910240 8 Br fxyz 262 -0.881192 8 Br fzzz
Vector 192 Occ=0.000000D+00 E= 8.973708D-01
MO Center= -1.2D+00, 6.4D-01, -3.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.218983 2 C py 68 -9.248235 3 C s
370 -7.902013 12 C px 184 -7.084103 7 C s
101 6.974130 4 C s 40 6.419818 2 C px
315 -6.190847 10 C s 14 5.877492 1 O s
189 -5.407618 7 C px 156 -5.361811 6 C px
Vector 193 Occ=0.000000D+00 E= 9.235788D-01
MO Center= 6.0D-01, -2.0D-01, 1.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.868966 11 C s 311 9.607451 10 C s
155 8.096423 6 C s 210 6.643972 8 Br s
185 5.495604 7 C px 371 -5.519422 12 C py
128 5.274704 5 C py 247 -5.067533 8 Br dxx
39 4.936447 2 C s 209 4.779569 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318663D-01
MO Center= -7.8D-01, 9.4D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.259197 3 C s 155 8.045110 6 C s
39 -7.228063 2 C s 97 -6.646012 4 C s
70 -5.492944 3 C py 369 4.807514 12 C s
40 -4.335136 2 C px 342 -4.240291 11 C py
189 -3.647273 7 C px 128 3.578346 5 C py
Vector 195 Occ=0.000000D+00 E= 9.432115D-01
MO Center= -1.0D-01, -9.5D-01, -2.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.534019 9 C s 184 -9.954986 7 C s
315 -8.829773 10 C s 340 7.588537 11 C s
284 5.017960 9 C py 311 -4.965675 10 C s
130 4.890979 5 C s 186 4.880829 7 C py
313 -4.879154 10 C py 72 -4.751966 3 C s
Vector 196 Occ=0.000000D+00 E= 9.566980D-01
MO Center= -8.2D-01, 8.2D-03, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.394938 8 Br pz 42 1.149271 2 C pz
372 -1.049082 12 C pz 157 1.005479 6 C py
272 -0.975097 8 Br fzzz 128 0.954413 5 C py
270 -0.929887 8 Br fyyz 71 -0.849548 3 C pz
285 -0.791313 9 C pz 155 0.738231 6 C s
Vector 197 Occ=0.000000D+00 E= 9.657722D-01
MO Center= 5.4D-01, 5.5D-01, 1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.177026 5 C py 155 7.345004 6 C s
156 5.793028 6 C px 157 5.234198 6 C py
98 -5.195929 4 C px 14 -5.075647 1 O s
370 4.953355 12 C px 218 -4.236066 8 Br py
185 -4.041899 7 C px 39 3.859841 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804414D-01
MO Center= -6.3D-01, 7.5D-02, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.259404 7 C s 282 -7.433887 9 C s
40 6.614110 2 C px 14 6.135051 1 O s
157 5.789080 6 C py 210 -5.501244 8 Br s
371 -5.094224 12 C py 340 -4.877160 11 C s
185 -4.795497 7 C px 44 4.707807 2 C px
Vector 199 Occ=0.000000D+00 E= 9.846319D-01
MO Center= 2.1D+00, -8.3D-01, 8.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.856910 8 Br pz 272 -5.489842 8 Br fzzz
216 5.201769 8 Br pz 270 -5.191424 8 Br fyyz
225 5.118988 8 Br pz 265 -4.330309 8 Br fxxz
255 -2.868944 8 Br fxxz 260 -2.844743 8 Br fyyz
262 -2.838037 8 Br fzzz 191 -2.762932 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.879557D-01
MO Center= -4.3D-01, 1.2D-01, -2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.377164 7 C pz 340 -1.361473 11 C s
162 1.347946 6 C pz 265 -1.264810 8 Br fxxz
370 -1.264195 12 C px 372 -1.222049 12 C pz
371 -1.166520 12 C py 191 -1.134015 7 C pz
68 -1.097290 3 C s 156 -1.062640 6 C px
Vector 201 Occ=0.000000D+00 E= 1.003331D+00
MO Center= -9.2D-01, 2.1D-01, -2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.594524 11 C s 371 11.125770 12 C py
68 9.142641 3 C s 315 -8.753651 10 C s
369 -8.261650 12 C s 186 -7.639014 7 C py
370 7.610508 12 C px 342 7.569840 11 C py
39 -7.331595 2 C s 40 -6.236345 2 C px
Vector 202 Occ=0.000000D+00 E= 1.011002D+00
MO Center= -2.9D-01, -3.5D-01, -3.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.153050 6 C s 97 -10.476610 4 C s
184 -9.056333 7 C s 39 -7.301476 2 C s
189 7.030199 7 C px 186 -6.526216 7 C py
283 -6.360056 9 C px 156 5.612213 6 C px
128 5.463382 5 C py 369 4.823804 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026476D+00
MO Center= -8.0D-01, 2.9D-02, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.616081 2 C s 68 -14.553759 3 C s
311 14.374191 10 C s 282 -13.170797 9 C s
97 12.889744 4 C s 184 11.503972 7 C s
369 -11.479482 12 C s 126 -10.526015 5 C s
340 -10.459516 11 C s 185 -8.230540 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032637D+00
MO Center= -9.8D-01, -4.9D-01, -5.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.681603 10 C pz 162 1.599823 6 C pz
343 1.592998 11 C pz 155 1.213331 6 C s
376 -1.196802 12 C pz 184 -1.108427 7 C s
71 -0.990212 3 C pz 329 -0.946333 10 C dyz
42 0.932649 2 C pz 358 -0.878488 11 C dyz
Vector 205 Occ=0.000000D+00 E= 1.044855D+00
MO Center= -4.0D-01, 1.9D+00, -5.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.009014 4 C pz 129 -1.618390 5 C pz
71 -1.495414 3 C pz 68 0.883091 3 C s
144 -0.878442 5 C dyz 104 -0.867055 4 C pz
408 0.792333 14 H pz 311 -0.751587 10 C s
97 -0.738386 4 C s 86 -0.734118 3 C dyz
Vector 206 Occ=0.000000D+00 E= 1.062834D+00
MO Center= -3.2D+00, 1.1D+00, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.770773 7 C s 282 -9.116203 9 C s
369 8.967963 12 C s 340 -8.684783 11 C s
14 -7.358494 1 O s 311 6.819589 10 C s
44 -6.607304 2 C px 155 -4.487700 6 C s
39 4.296524 2 C s 315 4.043839 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078650D+00
MO Center= -7.5D-01, -1.8D-01, -9.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.913030 8 Br s 189 -3.888268 7 C px
369 -3.315875 12 C s 158 2.742242 6 C pz
187 -2.665452 7 C pz 156 -2.436537 6 C px
311 -2.441860 10 C s 372 -2.122765 12 C pz
282 2.068476 9 C s 285 2.016267 9 C pz
Vector 208 Occ=0.000000D+00 E= 1.082252D+00
MO Center= 1.4D+00, -1.7D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 19.679936 8 Br s 189 -14.752343 7 C px
369 -13.796102 12 C s 311 -9.474418 10 C s
156 -7.798992 6 C px 282 7.207005 9 C s
188 -6.973876 7 C s 370 -7.007097 12 C px
223 -6.658936 8 Br px 155 6.503413 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087629D+00
MO Center= -6.4D-01, 5.4D-01, -3.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 3.549453 8 Br s 189 -2.327757 7 C px
223 -1.412472 8 Br px 369 -1.274245 12 C s
188 -1.055667 7 C s 370 -1.014758 12 C px
387 -0.978996 12 C dyz 173 -0.969116 6 C dyz
97 -0.939310 4 C s 217 -0.938357 8 Br px
Vector 210 Occ=0.000000D+00 E= 1.095769D+00
MO Center= 3.8D-01, 2.0D-03, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.646891 3 C s 155 -12.658569 6 C s
210 -11.988808 8 Br s 97 -11.299881 4 C s
370 8.592504 12 C px 39 -7.659157 2 C s
223 7.455520 8 Br px 126 7.231967 5 C s
184 7.043206 7 C s 41 -6.722792 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112385D+00
MO Center= -7.9D-01, -1.4D-01, -5.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.431221 11 C s 311 -1.379794 10 C s
369 -1.332109 12 C s 39 1.275129 2 C s
46 1.257705 2 C pz 265 -1.218993 8 Br fxxz
282 1.188365 9 C s 267 -1.096831 8 Br fxyz
298 1.079179 9 C dxz 42 1.034930 2 C pz
Vector 212 Occ=0.000000D+00 E= 1.122002D+00
MO Center= -5.6D-01, 6.0D-01, -4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.127165 12 C s 39 -8.493424 2 C s
156 8.533121 6 C px 340 -7.786523 11 C s
184 -6.781440 7 C s 97 -5.708547 4 C s
186 -5.462735 7 C py 341 -4.082574 11 C px
128 4.052807 5 C py 223 -4.053967 8 Br px
Vector 213 Occ=0.000000D+00 E= 1.129057D+00
MO Center= -8.8D-01, 6.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.605999 2 C s 184 -9.625509 7 C s
370 8.988424 12 C px 155 8.768278 6 C s
68 -8.675799 3 C s 186 -8.499276 7 C py
371 -8.414611 12 C py 156 8.041655 6 C px
369 -7.890929 12 C s 10 -7.184123 1 O s
Vector 214 Occ=0.000000D+00 E= 1.132891D+00
MO Center= -4.5D-01, 8.6D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.608283 5 C s 68 23.058159 3 C s
97 -22.845523 4 C s 155 -20.008875 6 C s
127 -12.842125 5 C px 99 10.603142 4 C py
157 -8.745615 6 C py 41 -8.321731 2 C py
70 -7.674231 3 C py 39 -6.893021 2 C s
Vector 215 Occ=0.000000D+00 E= 1.138934D+00
MO Center= -2.4D+00, 9.8D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.144005 5 C s 155 -7.231336 6 C s
97 -7.156936 4 C s 340 5.454405 11 C s
68 5.421661 3 C s 282 5.395397 9 C s
184 -4.822016 7 C s 127 -4.383060 5 C px
311 -4.349118 10 C s 370 4.315127 12 C px
Vector 216 Occ=0.000000D+00 E= 1.143417D+00
MO Center= -8.7D-01, 2.1D-02, 8.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 18.614210 11 C s 155 -14.448332 6 C s
282 13.232175 9 C s 311 -9.946794 10 C s
370 9.877439 12 C px 97 -9.773280 4 C s
371 7.980595 12 C py 156 6.872700 6 C px
126 6.697314 5 C s 184 -6.477942 7 C s
Vector 217 Occ=0.000000D+00 E= 1.155933D+00
MO Center= -9.9D-01, -6.5D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.091897 2 C s 282 -10.495086 9 C s
210 7.365667 8 Br s 315 6.405553 10 C s
126 -6.257236 5 C s 370 6.199969 12 C px
41 -5.862251 2 C py 97 5.771738 4 C s
371 -5.560836 12 C py 223 -5.222774 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159374D+00
MO Center= -3.4D-01, -3.5D-01, -6.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.837140 8 Br fxxz 369 2.811871 12 C s
97 -1.631548 4 C s 219 -1.604350 8 Br pz
155 -1.477102 6 C s 39 -1.443830 2 C s
187 -1.407692 7 C pz 282 -1.358344 9 C s
184 1.345457 7 C s 162 -1.113261 6 C pz
Vector 219 Occ=0.000000D+00 E= 1.165791D+00
MO Center= -5.7D-01, 6.9D-01, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.777679 4 C s 39 11.002762 2 C s
184 -7.968431 7 C s 370 7.550546 12 C px
369 -6.487866 12 C s 282 6.324178 9 C s
156 6.059076 6 C px 315 -4.937809 10 C s
371 -4.947420 12 C py 41 -4.821445 2 C py
Vector 220 Occ=0.000000D+00 E= 1.171955D+00
MO Center= -7.5D-01, -1.3D-02, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.431764 12 C s 126 14.905442 5 C s
155 -12.058573 6 C s 340 -12.118176 11 C s
184 10.616764 7 C s 282 -6.641721 9 C s
39 -5.475688 2 C s 342 -5.164756 11 C py
127 -4.971911 5 C px 97 -4.666675 4 C s
Vector 221 Occ=0.000000D+00 E= 1.176185D+00
MO Center= -6.8D-01, -5.3D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.670375 10 C s 340 -19.918592 11 C s
282 -17.160038 9 C s 126 16.237336 5 C s
369 14.647826 12 C s 97 -12.123123 4 C s
155 -11.427775 6 C s 313 11.477873 10 C py
184 10.892118 7 C s 39 -10.045086 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203669D+00
MO Center= -5.0D-01, -7.8D-03, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.111717 9 C s 311 -16.881556 10 C s
340 13.792703 11 C s 369 -10.883006 12 C s
39 10.653289 2 C s 184 -9.473030 7 C s
186 8.070570 7 C py 155 7.531793 6 C s
189 -7.241146 7 C px 160 6.627781 6 C px
Vector 223 Occ=0.000000D+00 E= 1.210029D+00
MO Center= -4.4D-01, 6.7D-01, -3.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.906946 12 C s 155 -16.850784 6 C s
126 -12.796428 5 C s 156 12.678605 6 C px
340 -11.121092 11 C s 370 10.568467 12 C px
282 -10.235098 9 C s 39 9.838615 2 C s
311 9.707964 10 C s 371 -9.000710 12 C py
Vector 224 Occ=0.000000D+00 E= 1.217334D+00
MO Center= -9.0D-01, 4.8D-01, 2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.991243 12 C px 155 -4.652532 6 C s
39 4.249079 2 C s 189 -3.687140 7 C px
156 3.494510 6 C px 41 -3.410414 2 C py
68 2.820564 3 C s 340 2.378343 11 C s
210 2.339493 8 Br s 282 -2.260537 9 C s
Vector 225 Occ=0.000000D+00 E= 1.220228D+00
MO Center= -1.3D+00, 1.1D+00, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -15.590271 6 C s 39 15.504599 2 C s
370 13.458101 12 C px 41 -12.291251 2 C py
68 11.431089 3 C s 340 7.940482 11 C s
369 -6.497869 12 C s 14 -5.772689 1 O s
44 -4.753585 2 C px 69 -4.693041 3 C px
Vector 226 Occ=0.000000D+00 E= 1.229195D+00
MO Center= 2.7D-02, 2.0D-01, -5.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 19.161402 9 C s 369 -18.945300 12 C s
186 15.649441 7 C py 184 14.022558 7 C s
156 -13.225151 6 C px 189 11.060732 7 C px
157 10.590378 6 C py 39 9.081260 2 C s
97 -8.003077 4 C s 311 -7.075993 10 C s
Vector 227 Occ=0.000000D+00 E= 1.245134D+00
MO Center= -5.1D-01, -1.2D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.627187 5 C s 97 -11.008696 4 C s
156 -9.664373 6 C px 369 -9.246804 12 C s
370 -9.161526 12 C px 155 8.304231 6 C s
68 7.640265 3 C s 184 5.414833 7 C s
40 -5.154716 2 C px 185 4.837775 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249597D+00
MO Center= -6.6D-01, 4.9D-01, -4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.401252 4 C s 369 -26.065854 12 C s
68 -23.449141 3 C s 39 20.906809 2 C s
157 20.009039 6 C py 371 -19.597768 12 C py
184 18.182704 7 C s 126 -16.334901 5 C s
186 14.865510 7 C py 40 13.983501 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266529D+00
MO Center= -1.0D+00, 1.1D+00, -6.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 4.796139 12 C s 155 -4.067323 6 C s
97 -3.477041 4 C s 311 3.096276 10 C s
126 2.793753 5 C s 156 2.659132 6 C px
370 2.383065 12 C px 68 2.358131 3 C s
282 -2.368091 9 C s 40 -2.299164 2 C px
Vector 230 Occ=0.000000D+00 E= 1.268631D+00
MO Center= -7.2D-01, 2.1D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.118054 9 C s 311 -25.762790 10 C s
369 -24.644926 12 C s 155 19.922475 6 C s
184 -18.410574 7 C s 185 18.276738 7 C px
340 17.783829 11 C s 157 -17.308229 6 C py
156 -15.504141 6 C px 370 -14.560192 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275591D+00
MO Center= -1.0D+00, 4.6D-01, -4.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.063511 6 C s 68 -19.640507 3 C s
369 -19.329235 12 C s 126 -18.470883 5 C s
39 15.284333 2 C s 40 14.235329 2 C px
97 14.043277 4 C s 370 -11.404308 12 C px
371 -10.996552 12 C py 156 -9.695863 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288048D+00
MO Center= -1.0D+00, -2.5D-01, -2.6D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 37.710611 7 C s 340 -36.347196 11 C s
157 25.008147 6 C py 371 -20.976266 12 C py
126 -19.619907 5 C s 311 19.582974 10 C s
282 -17.193135 9 C s 185 -16.106232 7 C px
39 14.726987 2 C s 155 -13.729608 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300960D+00
MO Center= -8.5D-01, 8.4D-02, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.639682 11 C s 184 -4.493581 7 C s
39 -4.031811 2 C s 311 -3.829340 10 C s
371 3.802617 12 C py 157 -3.678743 6 C py
282 3.354165 9 C s 126 3.258004 5 C s
185 2.562935 7 C px 341 2.147324 11 C px
Vector 234 Occ=0.000000D+00 E= 1.307972D+00
MO Center= -7.1D-01, 7.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.821209 7 C s 155 -14.344335 6 C s
39 -12.583181 2 C s 157 11.965007 6 C py
97 10.786329 4 C s 185 -10.491135 7 C px
369 7.535148 12 C s 98 -7.290636 4 C px
315 7.189351 10 C s 69 -6.377104 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311256D+00
MO Center= -2.4D-01, -3.6D-01, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.709665 12 C s 126 7.778613 5 C s
342 -7.226286 11 C py 311 -6.909182 10 C s
97 -5.446226 4 C s 312 5.173489 10 C px
340 -4.724569 11 C s 68 -3.823215 3 C s
130 -3.607154 5 C s 315 3.526878 10 C s
Vector 236 Occ=0.000000D+00 E= 1.321533D+00
MO Center= -6.2D-01, 3.3D-01, -5.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.687801 3 C dyz 329 -1.598251 10 C dyz
376 -1.453869 12 C pz 265 1.432912 8 Br fxxz
369 -1.413917 12 C s 171 1.270964 6 C dxz
162 1.127686 6 C pz 115 -1.081561 4 C dyz
327 1.051693 10 C dxz 358 -0.985409 11 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326165D+00
MO Center= -9.1D-01, 8.5D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.745479 6 C s 39 -9.439321 2 C s
68 9.403129 3 C s 315 -7.390186 10 C s
369 6.355445 12 C s 101 6.101222 4 C s
40 -5.556790 2 C px 126 -5.319865 5 C s
344 -5.068089 11 C s 184 4.606829 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341735D+00
MO Center= -7.0D-01, -3.4D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.157631 7 C s 311 12.369583 10 C s
126 -12.093810 5 C s 282 -10.681096 9 C s
157 10.191482 6 C py 315 -9.120410 10 C s
283 8.100052 9 C px 156 -8.010018 6 C px
130 7.711483 5 C s 41 7.403598 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353795D+00
MO Center= -1.7D-01, 4.0D-01, -2.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.292102 5 C py 156 10.104075 6 C px
126 -6.240105 5 C s 185 -5.911386 7 C px
98 -5.711918 4 C px 39 -5.530618 2 C s
97 -5.552099 4 C s 184 4.848455 7 C s
68 4.550623 3 C s 70 -4.147245 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360184D+00
MO Center= -7.3D-01, 1.5D-01, -6.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.928351 6 C s 68 2.887592 3 C s
126 2.389485 5 C s 39 -2.177798 2 C s
202 -1.769862 7 C dyz 162 -1.719514 6 C pz
40 -1.687689 2 C px 358 -1.646876 11 C dyz
97 -1.592734 4 C s 385 -1.578852 12 C dxz
Vector 241 Occ=0.000000D+00 E= 1.372430D+00
MO Center= -4.3D-01, 3.0D-01, -3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 28.070671 6 C s 97 15.970162 4 C s
126 -14.450550 5 C s 369 -13.545585 12 C s
311 -12.891998 10 C s 186 -11.942853 7 C py
68 -8.243228 3 C s 283 -8.208422 9 C px
315 7.358656 10 C s 40 5.939189 2 C px
Vector 242 Occ=0.000000D+00 E= 1.378262D+00
MO Center= -5.8D-01, 5.1D-01, -3.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.376416 3 C s 39 19.611735 2 C s
126 -18.955402 5 C s 155 17.162971 6 C s
340 -12.732698 11 C s 371 -11.834773 12 C py
156 11.506840 6 C px 40 10.959907 2 C px
97 10.492428 4 C s 311 8.503997 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389746D+00
MO Center= -4.8D-01, 9.7D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.103014 10 C s 312 7.477329 10 C px
342 -6.724350 11 C py 283 6.672120 9 C px
340 -6.581639 11 C s 128 6.134831 5 C py
184 -5.691695 7 C s 69 -5.563903 3 C px
98 -5.413426 4 C px 282 -5.317471 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396475D+00
MO Center= -9.0D-01, -2.6D-01, -6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.594130 4 C s 68 -14.206426 3 C s
126 -8.838408 5 C s 282 6.628886 9 C s
40 5.601383 2 C px 39 5.441027 2 C s
99 -5.408720 4 C py 371 -4.963788 12 C py
342 -4.231875 11 C py 70 4.157310 3 C py
Vector 245 Occ=0.000000D+00 E= 1.404579D+00
MO Center= -1.2D-01, -6.0D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.273574 12 C px 342 14.684685 11 C py
312 -12.840963 10 C px 283 -11.409109 9 C px
126 10.623657 5 C s 155 -9.418119 6 C s
186 -8.182861 7 C py 156 7.977857 6 C px
157 -7.251879 6 C py 189 -7.239551 7 C px
Vector 246 Occ=0.000000D+00 E= 1.425731D+00
MO Center= -9.5D-01, 4.7D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.451441 6 C s 184 -16.591680 7 C s
369 -11.199109 12 C s 126 8.663338 5 C s
39 -8.230471 2 C s 185 7.787409 7 C px
157 -7.479081 6 C py 340 -7.182676 11 C s
311 6.566319 10 C s 70 -5.928475 3 C py
Vector 247 Occ=0.000000D+00 E= 1.437285D+00
MO Center= -7.8D-01, -9.5D-03, -5.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.645990 6 C s 265 2.341513 8 Br fxxz
200 -2.246194 7 C dxz 184 -1.980964 7 C s
356 1.829073 11 C dxz 387 1.662335 12 C dyz
39 -1.280667 2 C s 86 -1.248118 3 C dyz
300 -1.084931 9 C dyz 42 -1.054164 2 C pz
Vector 248 Occ=0.000000D+00 E= 1.450931D+00
MO Center= -1.0D+00, 8.9D-01, -5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.048023 4 C s 282 -8.547398 9 C s
40 -6.757235 2 C px 369 6.341547 12 C s
10 -5.614724 1 O s 370 5.514480 12 C px
340 5.299394 11 C s 14 -4.096374 1 O s
155 -4.089261 6 C s 312 4.044765 10 C px
Vector 249 Occ=0.000000D+00 E= 1.456040D+00
MO Center= -1.7D+00, 5.2D-01, -8.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.295417 3 C s 340 -9.961255 11 C s
39 -7.665040 2 C s 155 6.932196 6 C s
184 -4.381594 7 C s 189 3.620716 7 C px
14 3.597866 1 O s 313 3.537394 10 C py
371 -3.401866 12 C py 287 -3.267405 9 C px
Vector 250 Occ=0.000000D+00 E= 1.469503D+00
MO Center= -2.0D+00, 2.9D-01, -8.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.083269 12 C s 39 17.834196 2 C s
371 -12.262630 12 C py 184 10.454034 7 C s
41 -8.449331 2 C py 68 -7.035756 3 C s
157 7.022492 6 C py 40 6.925947 2 C px
282 -5.152739 9 C s 69 -4.653697 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479494D+00
MO Center= -8.7D-01, 4.0D-01, -5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.966327 5 C py 157 10.641877 6 C py
282 -10.570504 9 C s 371 -10.277498 12 C py
41 -9.794199 2 C py 156 9.655259 6 C px
184 9.359926 7 C s 370 8.109701 12 C px
340 7.949114 11 C s 99 6.874445 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482944D+00
MO Center= -1.1D+00, 1.2D+00, -5.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.701323 3 C s 39 -22.568284 2 C s
184 -11.817125 7 C s 97 -11.503757 4 C s
40 -10.476049 2 C px 10 -8.309961 1 O s
282 7.931590 9 C s 70 -6.757281 3 C py
371 6.375001 12 C py 369 6.137503 12 C s
Vector 253 Occ=0.000000D+00 E= 1.492561D+00
MO Center= -7.9D-01, 6.0D-01, -6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.082037 3 C s 115 2.331846 4 C dyz
86 -1.951496 3 C dyz 300 1.914804 9 C dyz
97 -1.812680 4 C s 157 -1.656702 6 C py
39 -1.634606 2 C s 329 -1.580704 10 C dyz
371 1.523120 12 C py 340 1.446532 11 C s
Vector 254 Occ=0.000000D+00 E= 1.495178D+00
MO Center= -8.2D-01, -2.3D-02, -5.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.995767 10 C dyz 356 -1.950762 11 C dxz
113 1.747323 4 C dxz 142 -1.734702 5 C dxz
162 1.713073 6 C pz 376 -1.682282 12 C pz
300 -1.478137 9 C dyz 84 1.468836 3 C dxz
327 1.409329 10 C dxz 298 1.222233 9 C dxz
Vector 255 Occ=0.000000D+00 E= 1.500486D+00
MO Center= -6.5D-01, -9.1D-02, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.704077 7 C s 282 -13.935196 9 C s
157 -9.352834 6 C py 369 -9.171541 12 C s
39 7.441774 2 C s 186 -6.851790 7 C py
284 -5.952791 9 C py 371 5.918892 12 C py
128 -5.830341 5 C py 340 5.062059 11 C s
Vector 256 Occ=0.000000D+00 E= 1.507706D+00
MO Center= -8.7D-01, 1.9D-01, -4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.147658 6 C s 370 -8.482553 12 C px
282 7.794028 9 C s 340 -6.250797 11 C s
371 -6.054825 12 C py 156 -4.646719 6 C px
342 -4.294749 11 C py 68 4.076956 3 C s
157 4.062605 6 C py 41 3.434650 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534887D+00
MO Center= -4.7D-01, 1.7D+00, -3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 18.650428 12 C px 156 17.691650 6 C px
184 -14.327078 7 C s 128 12.232312 5 C py
97 -11.718070 4 C s 41 -11.535962 2 C py
340 10.773149 11 C s 369 -10.190847 12 C s
68 9.037949 3 C s 155 8.641885 6 C s
Vector 258 Occ=0.000000D+00 E= 1.548891D+00
MO Center= -1.3D+00, -9.5D-01, -8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.814157 6 C s 369 -28.601901 12 C s
39 16.656222 2 C s 370 -14.973481 12 C px
126 -12.995920 5 C s 101 12.270385 4 C s
68 -11.639035 3 C s 156 -11.676424 6 C px
97 11.562674 4 C s 315 -11.168535 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558232D+00
MO Center= -4.4D-01, 1.6D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.216634 6 C px 370 22.840340 12 C px
369 16.310095 12 C s 186 -13.373752 7 C py
342 12.327199 11 C py 126 -10.527038 5 C s
155 -9.785753 6 C s 311 8.634954 10 C s
371 8.304908 12 C py 97 7.100476 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567689D+00
MO Center= -9.0D-01, 4.1D-02, -5.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.576871 6 C s 369 -40.030835 12 C s
184 -31.470778 7 C s 282 25.195727 9 C s
39 24.723417 2 C s 311 -24.074361 10 C s
340 23.935474 11 C s 126 -22.370425 5 C s
68 -21.797078 3 C s 97 19.376851 4 C s
Vector 261 Occ=0.000000D+00 E= 1.652733D+00
MO Center= -9.5D-01, 7.3D-01, -7.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.074795 10 C s 282 -7.251695 9 C s
369 6.624802 12 C s 340 -5.670009 11 C s
131 4.500385 5 C px 186 -4.438115 7 C py
74 -4.291706 3 C py 341 -4.010061 11 C px
156 3.859312 6 C px 155 -3.511623 6 C s
Vector 262 Occ=0.000000D+00 E= 1.656335D+00
MO Center= -5.3D-01, 2.8D-01, -7.4D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.121987 6 C dyz 311 2.499330 10 C s
282 -2.290807 9 C s 200 -2.214801 7 C dxz
387 -2.070516 12 C dyz 369 2.059312 12 C s
265 1.854506 8 Br fxxz 155 -1.804259 6 C s
340 -1.777511 11 C s 142 1.681819 5 C dxz
Vector 263 Occ=0.000000D+00 E= 1.671573D+00
MO Center= -7.3D-01, 6.5D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.971820 11 C s 369 -6.774373 12 C s
126 -5.684460 5 C s 97 5.480206 4 C s
155 5.209256 6 C s 311 -5.020625 10 C s
161 4.419578 6 C py 103 4.066230 4 C py
342 3.712493 11 C py 371 3.728713 12 C py
Vector 264 Occ=0.000000D+00 E= 1.680683D+00
MO Center= -1.2D+00, 4.8D-01, -6.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.842174 4 C s 340 7.473020 11 C s
39 6.169017 2 C s 370 5.636929 12 C px
155 -5.320993 6 C s 126 -5.095304 5 C s
185 -4.984566 7 C px 157 4.481180 6 C py
156 4.141467 6 C px 68 -4.080315 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712571D+00
MO Center= -5.1D-01, -2.4D-01, -3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.348842 12 C s 39 -5.854766 2 C s
126 -5.508375 5 C s 157 3.524030 6 C py
185 -3.536722 7 C px 315 -3.463541 10 C s
287 -3.437250 9 C px 41 3.244119 2 C py
430 3.225686 17 H s 282 -2.865760 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718701D+00
MO Center= -1.1D+00, 1.4D-01, -6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.223555 6 C dxz 385 2.817243 12 C dxz
202 -2.662589 7 C dyz 358 2.078684 11 C dyz
298 -1.586712 9 C dxz 327 -1.533846 10 C dxz
144 1.435969 5 C dyz 300 -1.319892 9 C dyz
329 1.181514 10 C dyz 267 -1.134495 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.739435D+00
MO Center= -1.2D+00, 6.8D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.613361 6 C s 184 -7.824885 7 C s
311 -7.854147 10 C s 126 -7.066586 5 C s
340 6.753128 11 C s 369 -6.436509 12 C s
97 6.136353 4 C s 209 5.979120 8 Br s
282 4.877386 9 C s 68 -4.813650 3 C s
Vector 268 Occ=0.000000D+00 E= 1.759570D+00
MO Center= 1.3D-01, -1.0D-01, -1.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.284753 5 C s 157 -9.260744 6 C py
186 -8.315121 7 C py 189 7.323718 7 C px
97 -6.829660 4 C s 39 -6.526707 2 C s
369 6.543320 12 C s 210 -6.057689 8 Br s
209 -5.922766 8 Br s 371 5.933029 12 C py
Vector 269 Occ=0.000000D+00 E= 1.864862D+00
MO Center= -1.7D+00, 5.8D-01, -6.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.536898 12 C py 156 6.016961 6 C px
68 5.866000 3 C s 186 -5.882699 7 C py
40 -5.603931 2 C px 340 5.591632 11 C s
370 4.718758 12 C px 39 -4.577342 2 C s
369 4.447542 12 C s 157 -4.069329 6 C py
Vector 270 Occ=0.000000D+00 E= 1.905242D+00
MO Center= -2.5D+00, 1.3D+00, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.476491 2 C dyz 385 -1.941103 12 C dxz
28 -1.710835 1 O dyz 209 1.686533 8 Br s
84 1.625564 3 C dxz 171 -1.595503 6 C dxz
144 -1.492266 5 C dyz 113 1.319230 4 C dxz
387 1.175866 12 C dyz 86 1.087195 3 C dyz
Vector 271 Occ=0.000000D+00 E= 1.916168D+00
MO Center= 2.3D-01, 1.3D+00, -4.9D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.399911 8 Br s 241 -8.222544 8 Br dxx
210 7.005103 8 Br s 208 -6.904019 8 Br s
126 6.321796 5 C s 246 -6.244411 8 Br dzz
244 -5.858184 8 Br dyy 157 -3.964951 6 C py
247 -3.871772 8 Br dxx 250 -3.614818 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.929908D+00
MO Center= 4.0D-01, -5.6D-01, 2.6D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 17.827479 8 Br s 126 -11.138468 5 C s
68 -9.694230 3 C s 282 -9.639435 9 C s
155 9.183704 6 C s 97 9.013837 4 C s
371 -8.709135 12 C py 157 8.482913 6 C py
340 -8.227333 11 C s 39 8.078479 2 C s
Vector 273 Occ=0.000000D+00 E= 1.942915D+00
MO Center= -4.2D-01, -1.7D+00, -4.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.222621 8 Br s 210 11.335619 8 Br s
241 -9.765865 8 Br dxx 208 -9.007495 8 Br s
282 8.304262 9 C s 244 -8.205240 8 Br dyy
246 -8.199169 8 Br dzz 189 -5.305157 7 C px
312 -4.968400 10 C px 247 -4.940439 8 Br dxx
Vector 274 Occ=0.000000D+00 E= 1.970196D+00
MO Center= 8.0D-01, -1.5D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.559227 8 Br s 210 15.513216 8 Br s
208 -14.091555 8 Br s 241 -14.047987 8 Br dxx
244 -13.085382 8 Br dyy 246 -12.525983 8 Br dzz
156 -9.483269 6 C px 282 8.655313 9 C s
252 -7.623486 8 Br dzz 340 7.553003 11 C s
Vector 275 Occ=0.000000D+00 E= 1.989916D+00
MO Center= 1.3D+00, 1.4D-01, 9.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.974312 4 C s 126 -6.125992 5 C s
68 -5.974873 3 C s 157 4.606716 6 C py
39 3.864441 2 C s 69 -3.643026 3 C px
112 -3.437592 4 C dxy 371 -3.438012 12 C py
127 3.113865 5 C px 83 -3.065982 3 C dxy
Vector 276 Occ=0.000000D+00 E= 1.991369D+00
MO Center= 6.4D-01, 8.0D-01, -3.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.630468 4 C s 126 -7.541379 5 C s
68 -7.328227 3 C s 157 5.440922 6 C py
69 -4.633344 3 C px 39 4.601948 2 C s
112 -4.403567 4 C dxy 83 -3.947604 3 C dxy
371 -3.951783 12 C py 127 3.792919 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014237D+00
MO Center= -1.8D+00, 8.1D-01, -5.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.227624 8 Br s 311 3.115303 10 C s
340 -3.035109 11 C s 55 -2.464640 2 C dxz
282 -2.387683 9 C s 184 2.017378 7 C s
371 -1.908092 12 C py 157 1.896358 6 C py
68 -1.811161 3 C s 26 -1.769351 1 O dxz
Vector 278 Occ=0.000000D+00 E= 2.016603D+00
MO Center= -9.5D-01, -1.3D+00, -8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.819325 10 C s 340 -10.879508 11 C s
209 10.545968 8 Br s 282 -9.082806 9 C s
369 6.391245 12 C s 184 6.277819 7 C s
283 5.240620 9 C px 157 5.206666 6 C py
185 -5.200668 7 C px 326 -5.188365 10 C dxy
Vector 279 Occ=0.000000D+00 E= 2.038315D+00
MO Center= 2.4D+00, -8.9D-01, 9.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.234929 8 Br fyyz 270 -2.143821 8 Br fyyz
262 -1.184812 8 Br fzzz 209 1.069643 8 Br s
257 0.988601 8 Br fxyz 272 0.891973 8 Br fzzz
267 -0.627967 8 Br fxyz 255 0.488478 8 Br fxxz
265 -0.471869 8 Br fxxz 340 -0.421669 11 C s
Vector 280 Occ=0.000000D+00 E= 2.065618D+00
MO Center= 3.6D-01, 3.2D-02, -1.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.748865 8 Br s 210 4.222535 8 Br s
370 -3.618995 12 C px 340 -3.545656 11 C s
241 -3.519394 8 Br dxx 246 -3.514356 8 Br dzz
315 3.309813 10 C s 208 -3.287350 8 Br s
188 -3.068406 7 C s 56 -2.369424 2 C dyy
Vector 281 Occ=0.000000D+00 E= 2.068860D+00
MO Center= 1.9D+00, -5.9D-01, 1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.058090 8 Br fxyz 267 -2.851912 8 Br fxyz
209 -2.494261 8 Br s 243 -1.602166 8 Br dxz
219 1.420992 8 Br pz 255 -1.363513 8 Br fxxz
237 1.307796 8 Br dxz 162 -1.040187 6 C pz
210 -0.977353 8 Br s 191 0.898717 7 C pz
Vector 282 Occ=0.000000D+00 E= 2.074885D+00
MO Center= 2.0D+00, -9.4D-01, 9.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.636477 8 Br pz 243 -2.593635 8 Br dxz
255 -2.221905 8 Br fxxz 257 -2.212711 8 Br fxyz
237 2.129665 8 Br dxz 209 -1.795731 8 Br s
216 1.511844 8 Br pz 270 -1.490330 8 Br fyyz
267 1.458831 8 Br fxyz 265 1.118754 8 Br fxxz
Vector 283 Occ=0.000000D+00 E= 2.084201D+00
MO Center= 1.4D+00, -9.2D-01, 4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.003374 8 Br s 210 6.891721 8 Br s
244 -6.302718 8 Br dyy 208 -6.021204 8 Br s
282 5.826909 9 C s 184 -5.162764 7 C s
241 -5.067644 8 Br dxx 246 -4.943535 8 Br dzz
311 -4.815352 10 C s 340 4.217388 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107722D+00
MO Center= 8.2D-01, -3.2D-01, 1.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.453139 8 Br s 210 12.126438 8 Br s
369 -10.335368 12 C s 246 -9.617758 8 Br dzz
208 -9.399827 8 Br s 244 -8.353498 8 Br dyy
156 -8.133580 6 C px 241 -7.054513 8 Br dxx
370 -6.181776 12 C px 250 -5.505962 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.116267D+00
MO Center= 2.3D+00, -8.6D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.269467 8 Br s 255 -2.842832 8 Br fxxz
265 2.364034 8 Br fxxz 243 1.668560 8 Br dxz
210 1.510372 8 Br s 260 1.395912 8 Br fyyz
249 -1.309058 8 Br dxz 208 -1.271205 8 Br s
246 -1.213571 8 Br dzz 237 -1.198841 8 Br dxz
Vector 286 Occ=0.000000D+00 E= 2.125269D+00
MO Center= 1.4D+00, -6.8D-02, 5.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.193891 7 C px 155 4.701835 6 C s
209 3.585695 8 Br s 169 3.035142 6 C dxx
383 -2.813049 12 C dxx 141 2.716549 5 C dxy
157 -2.722631 6 C py 186 -2.588650 7 C py
184 -2.573574 7 C s 218 -2.255552 8 Br py
Vector 287 Occ=0.000000D+00 E= 2.146682D+00
MO Center= 9.3D-01, -4.2D-01, 2.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.875542 8 Br s 155 6.938201 6 C s
186 -6.665941 7 C py 184 -6.476340 7 C s
218 5.383631 8 Br py 157 -5.046920 6 C py
210 4.853718 8 Br s 156 3.433472 6 C px
93 -3.411780 4 C s 283 -3.410412 9 C px
Vector 288 Occ=0.000000D+00 E= 2.180061D+00
MO Center= -4.8D-01, 1.1D-01, -2.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.546542 12 C dyy 97 -4.154705 4 C s
40 -3.909331 2 C px 68 3.854147 3 C s
282 -3.679788 9 C s 126 3.553030 5 C s
209 3.455442 8 Br s 430 -3.296705 17 H s
297 -3.183967 9 C dxy 315 -2.983758 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217218D+00
MO Center= 1.4D+00, -1.5D-01, 4.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.426499 8 Br s 155 -9.003096 6 C s
186 7.491186 7 C py 340 6.519348 11 C s
282 6.110414 9 C s 218 -5.901150 8 Br py
210 5.617918 8 Br s 189 -5.189834 7 C px
156 -4.210222 6 C px 311 -3.586201 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249447D+00
MO Center= -8.3D-01, 6.6D-01, -4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.049896 8 Br s 140 8.050250 5 C dxx
420 -7.127807 16 H s 122 6.397492 5 C s
114 -5.685377 4 C dyy 410 5.201967 15 H s
93 -4.962276 4 C s 126 -4.520195 5 C s
210 4.530441 8 Br s 172 -4.400550 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254690D+00
MO Center= 1.1D+00, -1.6D-01, 3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.915277 8 Br s 210 7.500032 8 Br s
155 -6.452946 6 C s 244 -5.064769 8 Br dyy
208 -4.980887 8 Br s 400 -4.826661 14 H s
223 -4.780595 8 Br px 246 -4.726286 8 Br dzz
268 4.243411 8 Br fxzz 241 -4.128162 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.294497D+00
MO Center= -4.1D-01, -1.8D-01, -3.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.562949 8 Br s 328 7.568261 10 C dyy
440 -7.534155 18 H s 307 7.156611 10 C s
354 -6.484045 11 C dxx 410 -5.592765 15 H s
450 5.503995 19 H s 336 -5.297729 11 C s
400 5.320467 14 H s 210 5.093665 8 Br s
Vector 293 Occ=0.000000D+00 E= 2.339377D+00
MO Center= 2.5D+00, -9.2D-01, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.558572 8 Br pz 216 15.212640 8 Br pz
222 -8.916658 8 Br pz 265 -8.660855 8 Br fxxz
270 -8.648100 8 Br fyyz 272 -8.647655 8 Br fzzz
255 -7.513714 8 Br fxxz 260 -7.482237 8 Br fyyz
262 -7.480468 8 Br fzzz 225 4.694039 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344683D+00
MO Center= -1.4D-01, -1.7D-01, -1.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.338055 8 Br s 210 10.448271 8 Br s
184 -8.932331 7 C s 223 -6.538577 8 Br px
39 -6.142784 2 C s 450 -6.093426 19 H s
217 -5.940449 8 Br px 354 5.819722 11 C dxx
189 -5.519959 7 C px 384 5.092979 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.367688D+00
MO Center= -1.6D+00, 6.1D-01, -6.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.204398 1 O s 390 -6.951032 13 H s
155 6.774182 6 C s 184 -6.783924 7 C s
218 5.859355 8 Br py 140 5.143724 5 C dxx
420 -5.162430 16 H s 12 4.580524 1 O py
410 4.418680 15 H s 311 -4.387440 10 C s
Vector 296 Occ=0.000000D+00 E= 2.407351D+00
MO Center= -2.0D-01, 2.1D-01, -1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.937029 8 Br s 184 -7.064504 7 C s
10 -6.982182 1 O s 210 6.171951 8 Br s
218 5.993825 8 Br py 223 -5.060494 8 Br px
217 -4.174245 8 Br px 390 3.787231 13 H s
384 3.725021 12 C dxy 254 -3.608899 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438526D+00
MO Center= -2.2D+00, 7.6D-01, -7.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.776739 8 Br s 10 -10.502357 1 O s
39 -7.936790 2 C s 53 7.684884 2 C dxx
354 7.708797 11 C dxx 369 7.030548 12 C s
450 -6.970877 19 H s 440 6.911844 18 H s
68 6.726553 3 C s 311 6.247867 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484783D+00
MO Center= 1.3D-01, 4.2D-01, -2.4D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.941003 5 C s 97 -8.984415 4 C s
209 9.001608 8 Br s 282 -8.188071 9 C s
140 -7.631763 5 C dxx 410 -7.319083 15 H s
420 7.103400 16 H s 112 6.452478 4 C dxy
114 6.033805 4 C dyy 198 -5.886928 7 C dxx
Vector 299 Occ=0.000000D+00 E= 2.495118D+00
MO Center= 4.3D-01, -7.8D-02, 4.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 21.683073 8 Br s 210 8.936858 8 Br s
185 -7.586116 7 C px 217 -5.819065 8 Br px
184 -5.675251 7 C s 246 -5.575993 8 Br dzz
244 -5.461244 8 Br dyy 170 5.327657 6 C dxy
68 -5.152806 3 C s 208 -5.160490 8 Br s
Vector 300 Occ=0.000000D+00 E= 2.541626D+00
MO Center= 1.0D+00, -4.5D-01, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.633841 8 Br py 215 11.816301 8 Br py
264 -7.784329 8 Br fxxy 184 7.227871 7 C s
311 7.092774 10 C s 221 -7.010851 8 Br py
269 -6.985516 8 Br fyyy 271 -6.905191 8 Br fyzz
210 -6.569854 8 Br s 340 -6.512291 11 C s
Vector 301 Occ=0.000000D+00 E= 2.561859D+00
MO Center= -1.4D+00, 9.6D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.094208 8 Br py 68 8.551444 3 C s
97 -8.350138 4 C s 215 7.492795 8 Br py
189 6.625377 7 C px 83 6.013121 3 C dxy
209 -5.967617 8 Br s 160 -5.667021 6 C px
112 5.629875 4 C dxy 54 5.601024 2 C dxy
Vector 302 Occ=0.000000D+00 E= 2.611540D+00
MO Center= -3.2D-01, 8.7D-02, -2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.514671 8 Br s 209 -9.206935 8 Br s
184 9.075182 7 C s 217 9.015185 8 Br px
170 8.793154 6 C dxy 384 8.570250 12 C dxy
189 7.026604 7 C px 223 6.112982 8 Br px
155 -5.228245 6 C s 214 5.213912 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.633884D+00
MO Center= -7.7D-01, 6.4D-01, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.513309 8 Br px 170 2.496924 6 C dxy
384 2.436235 12 C dxy 219 -2.143390 8 Br pz
210 -2.096468 8 Br s 184 2.053318 7 C s
189 1.684288 7 C px 223 1.525088 8 Br px
214 1.455438 8 Br px 266 -1.261368 8 Br fxyy
Vector 304 Occ=0.000000D+00 E= 2.649691D+00
MO Center= -8.2D-01, -4.0D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.603689 7 C pz 310 0.595190 10 C pz
219 0.583700 8 Br pz 281 0.560702 9 C pz
38 -0.538854 2 C pz 306 -0.524152 10 C pz
179 -0.507719 7 C pz 96 -0.502158 4 C pz
339 0.504541 11 C pz 191 0.500606 7 C pz
Vector 305 Occ=0.000000D+00 E= 2.779481D+00
MO Center= -1.7D+00, 8.2D-01, -6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.187097 8 Br px 209 11.249947 8 Br s
214 6.988257 8 Br px 189 5.299021 7 C px
263 -4.361913 8 Br fxxx 268 -4.253362 8 Br fxzz
266 -4.231060 8 Br fxyy 210 -4.175509 8 Br s
220 -4.115544 8 Br px 39 3.850264 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791978D+00
MO Center= -1.6D+00, 3.9D-01, -8.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.254110 8 Br px 209 1.120516 8 Br s
376 -1.008950 12 C pz 67 0.916985 3 C pz
339 -0.865365 11 C pz 162 0.775680 6 C pz
214 0.720050 8 Br px 63 -0.679494 3 C pz
335 0.646763 11 C pz 368 -0.600744 12 C pz
Vector 307 Occ=0.000000D+00 E= 2.806555D+00
MO Center= -6.0D-01, -4.8D-01, -4.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.929164 8 Br s 217 6.519741 8 Br px
214 3.735294 8 Br px 208 -2.567526 8 Br s
263 -2.501518 8 Br fxxx 268 -2.394502 8 Br fxzz
246 -2.343107 8 Br dzz 241 -2.308786 8 Br dxx
244 -2.274973 8 Br dyy 220 -2.210758 8 Br px
Vector 308 Occ=0.000000D+00 E= 2.813101D+00
MO Center= -8.9D-02, 6.6D-01, 1.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 15.692588 8 Br s 217 13.548867 8 Br px
214 7.761004 8 Br px 208 -5.163723 8 Br s
263 -5.012333 8 Br fxxx 282 4.938427 9 C s
241 -4.877777 8 Br dxx 268 -4.736709 8 Br fxzz
246 -4.641051 8 Br dzz 220 -4.544441 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.821383D+00
MO Center= -2.1D-01, 8.9D-01, -4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.988116 8 Br s 217 8.852683 8 Br px
214 5.070195 8 Br px 282 3.449864 9 C s
208 -3.304355 8 Br s 263 -3.235719 8 Br fxxx
241 -3.171157 8 Br dxx 268 -3.087287 8 Br fxzz
220 -2.961642 8 Br px 246 -2.946031 8 Br dzz
Vector 310 Occ=0.000000D+00 E= 2.838829D+00
MO Center= -8.5D-01, -5.7D-01, -5.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.101002 9 C pz 162 -0.820417 6 C pz
277 -0.785063 9 C pz 376 0.766240 12 C pz
368 0.762357 12 C pz 267 0.644646 8 Br fxyz
202 0.574227 7 C dyz 364 -0.537988 12 C pz
154 -0.533168 6 C pz 96 0.514667 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841853D+00
MO Center= -7.9D-01, 7.6D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.877509 5 C pz 310 0.697377 10 C pz
67 -0.684091 3 C pz 121 -0.624016 5 C pz
96 -0.594446 4 C pz 38 0.560919 2 C pz
339 -0.543529 11 C pz 306 -0.498128 10 C pz
63 0.494022 3 C pz 46 0.483153 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895288D+00
MO Center= -6.6D-01, 1.8D+00, -4.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.848837 12 C s 156 6.231935 6 C px
370 5.668884 12 C px 217 -5.422308 8 Br px
40 -4.650535 2 C px 155 -4.500756 6 C s
410 4.214904 15 H s 10 -4.146360 1 O s
68 3.921676 3 C s 189 -3.282463 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917348D+00
MO Center= -1.0D+00, -1.1D+00, -6.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.983448 8 Br s 155 -8.578004 6 C s
185 -6.327144 7 C px 39 6.216437 2 C s
217 5.138320 8 Br px 440 -4.955234 18 H s
157 4.626870 6 C py 184 4.549622 7 C s
370 4.021867 12 C px 208 -3.895821 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925376D+00
MO Center= -8.9D-01, 3.0D-01, -4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.032981 6 C pz 154 0.980193 6 C pz
209 0.936566 8 Br s 38 -0.783651 2 C pz
368 0.778628 12 C pz 150 -0.650125 6 C pz
202 -0.606250 7 C dyz 155 -0.603113 6 C s
183 -0.603287 7 C pz 281 -0.585712 9 C pz
Vector 315 Occ=0.000000D+00 E= 3.026063D+00
MO Center= -7.2D-01, -5.2D-02, -4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.105842 8 Br s 217 5.043333 8 Br px
184 4.048236 7 C s 156 -3.412897 6 C px
369 -3.264921 12 C s 370 -3.261832 12 C px
214 2.907609 8 Br px 430 -2.851508 17 H s
186 2.612848 7 C py 283 2.594486 9 C px
Vector 316 Occ=0.000000D+00 E= 3.043042D+00
MO Center= -7.9D-01, 5.8D-01, -5.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.659966 9 C s 68 4.384482 3 C s
420 -4.151374 16 H s 157 3.716268 6 C py
127 3.677905 5 C px 126 -3.477530 5 C s
340 -3.479550 11 C s 341 -3.413372 11 C px
371 -3.391688 12 C py 450 -3.296823 19 H s
Vector 317 Occ=0.000000D+00 E= 3.050247D+00
MO Center= -9.3D-01, 3.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.715328 8 Br fxyz 191 0.708840 7 C pz
162 -0.638248 6 C pz 51 0.627764 2 C dyz
323 0.613118 10 C dyz 379 0.596893 12 C dxz
165 -0.528459 6 C dxz 184 0.526871 7 C s
350 0.515513 11 C dxz 138 0.506235 5 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065303D+00
MO Center= -1.0D+00, -9.9D-01, -6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.284523 8 Br s 184 4.730877 7 C s
217 3.953237 8 Br px 282 -3.591835 9 C s
214 2.237874 8 Br px 283 2.222717 9 C px
185 -2.153982 7 C px 341 2.065015 11 C px
430 -2.030414 17 H s 315 1.928040 10 C s
Vector 319 Occ=0.000000D+00 E= 3.079431D+00
MO Center= -4.1D-01, 1.6D+00, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.041419 8 Br s 39 -5.302322 2 C s
370 -4.705840 12 C px 155 4.451666 6 C s
217 3.755165 8 Br px 218 -3.654511 8 Br py
184 3.602801 7 C s 127 3.473543 5 C px
156 -3.262698 6 C px 208 -2.516699 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.083315D+00
MO Center= -8.7D-01, 5.6D-01, -5.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.290240 8 Br s 39 -1.477512 2 C s
155 1.436501 6 C s 370 -1.367414 12 C px
217 1.154788 8 Br px 162 1.111801 6 C pz
218 -1.072580 8 Br py 127 1.037369 5 C px
376 -1.034565 12 C pz 156 -0.948969 6 C px
Vector 321 Occ=0.000000D+00 E= 3.134884D+00
MO Center= -7.7D-01, 9.9D-01, -4.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.121071 6 C pz 368 -0.968497 12 C pz
162 0.894669 6 C pz 158 -0.885026 6 C pz
376 -0.860200 12 C pz 372 0.799497 12 C pz
96 0.757317 4 C pz 67 -0.734738 3 C pz
150 -0.703295 6 C pz 115 -0.647046 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.151696D+00
MO Center= -8.2D-01, -2.5D-01, -5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.960307 7 C pz 339 -0.898237 11 C pz
310 0.786570 10 C pz 387 -0.790316 12 C dyz
329 0.751943 10 C dyz 173 0.736317 6 C dyz
356 -0.723338 11 C dxz 281 -0.683843 9 C pz
300 -0.687034 9 C dyz 38 0.677988 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.206684D+00
MO Center= -1.7D+00, 9.0D-01, -7.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.953225 1 O s 68 -3.402114 3 C s
39 3.291188 2 C s 14 -2.938473 1 O s
156 2.833143 6 C px 40 2.285072 2 C px
155 2.223662 6 C s 186 -2.173468 7 C py
27 -1.819971 1 O dyy 341 -1.769945 11 C px
Vector 324 Occ=0.000000D+00 E= 3.209616D+00
MO Center= -9.7D-01, 2.8D-01, -6.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.256578 1 O s 323 -0.795181 10 C dyz
107 0.664304 4 C dxz 39 0.633518 2 C s
14 -0.626973 1 O s 78 -0.627200 3 C dxz
138 0.622911 5 C dyz 294 -0.574087 9 C dyz
51 0.505226 2 C dyz 329 0.503955 10 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215542D+00
MO Center= -8.0D-01, 1.9D-02, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.839340 10 C dxz 292 0.787494 9 C dxz
109 0.662532 4 C dyz 352 -0.599473 11 C dyz
10 -0.558260 1 O s 68 0.543254 3 C s
327 0.534094 10 C dxz 298 -0.529285 9 C dxz
196 -0.507129 7 C dyz 80 0.504216 3 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226075D+00
MO Center= -1.0D+00, 1.5D-01, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.407588 7 C s 155 -4.283736 6 C s
340 4.113013 11 C s 68 4.012594 3 C s
282 3.866105 9 C s 186 3.299369 7 C py
209 -2.376764 8 Br s 10 -2.310825 1 O s
40 -2.276369 2 C px 440 -2.280253 18 H s
Vector 327 Occ=0.000000D+00 E= 3.256267D+00
MO Center= -9.8D-01, -1.0D-01, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.654916 6 C s 157 -4.538130 6 C py
185 3.885953 7 C px 370 -3.804023 12 C px
186 -3.549287 7 C py 184 -3.457639 7 C s
209 -3.469016 8 Br s 39 -3.324720 2 C s
371 2.547498 12 C py 41 2.442929 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297640D+00
MO Center= -8.7D-01, 1.8D+00, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.924133 5 C dxz 86 0.906868 3 C dyz
80 -0.844303 3 C dyz 49 0.798415 2 C dxz
115 -0.721537 4 C dyz 142 -0.662949 5 C dxz
51 0.654505 2 C dyz 109 0.607631 4 C dyz
57 -0.482756 2 C dyz 55 -0.453315 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307351D+00
MO Center= -1.3D+00, 7.1D-01, -6.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.993686 1 O s 369 -5.490850 12 C s
155 5.366600 6 C s 68 -5.088107 3 C s
370 -4.984099 12 C px 156 -4.640598 6 C px
40 3.540159 2 C px 217 -3.353302 8 Br px
184 3.066202 7 C s 210 2.100901 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.315106D+00
MO Center= -9.7D-01, -8.7D-02, -5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.606648 7 C s 126 6.251650 5 C s
39 -5.951241 2 C s 156 -5.455727 6 C px
369 -4.311374 12 C s 370 -4.234866 12 C px
340 -4.072271 11 C s 68 3.012573 3 C s
97 -3.009965 4 C s 99 2.711281 4 C py
Vector 331 Occ=0.000000D+00 E= 3.318154D+00
MO Center= -7.7D-01, -9.8D-01, -5.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.914055 9 C dyz 300 -0.895056 9 C dyz
350 -0.810763 11 C dxz 356 0.749489 11 C dxz
196 -0.704457 7 C dyz 202 0.633417 7 C dyz
327 -0.599131 10 C dxz 321 0.595674 10 C dxz
165 -0.505732 6 C dxz 156 0.492736 6 C px
Vector 332 Occ=0.000000D+00 E= 3.335926D+00
MO Center= -1.6D+00, 2.7D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.251318 1 O s 282 -3.471277 9 C s
40 3.319221 2 C px 340 -3.217407 11 C s
370 -3.061049 12 C px 410 -2.906035 15 H s
97 2.639883 4 C s 384 -2.575335 12 C dxy
170 -2.312131 6 C dxy 371 -1.902889 12 C py
Vector 333 Occ=0.000000D+00 E= 3.355897D+00
MO Center= -1.0D+00, 7.3D-02, -6.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.248613 4 C s 369 -1.630671 12 C s
156 -1.313244 6 C px 10 1.115352 1 O s
155 0.936748 6 C s 370 -0.916891 12 C px
40 0.812805 2 C px 311 -0.810013 10 C s
352 0.777942 11 C dyz 69 -0.761053 3 C px
Vector 334 Occ=0.000000D+00 E= 3.360380D+00
MO Center= -8.6D-01, 7.7D-01, -5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.551803 4 C s 369 -4.919398 12 C s
10 4.475972 1 O s 156 -4.456512 6 C px
155 4.419715 6 C s 370 -3.398540 12 C px
69 -3.013970 3 C px 209 -2.989715 8 Br s
400 -2.975991 14 H s 40 2.802066 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371447D+00
MO Center= -5.9D-01, 9.1D-01, -3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 2.113699 10 C s 155 -1.445224 6 C s
282 -1.245902 9 C s 167 0.857687 6 C dyz
369 0.848302 12 C s 78 -0.817492 3 C dxz
430 -0.810294 17 H s 126 0.777613 5 C s
370 0.768138 12 C px 138 -0.752217 5 C dyz
Vector 336 Occ=0.000000D+00 E= 3.378979D+00
MO Center= -8.0D-01, -4.8D-02, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.425348 10 C s 155 -6.652261 6 C s
282 -6.130175 9 C s 217 -3.942480 8 Br px
430 -3.938794 17 H s 126 3.683116 5 C s
450 -3.615126 19 H s 283 3.268753 9 C px
369 3.277136 12 C s 370 3.260293 12 C px
Vector 337 Occ=0.000000D+00 E= 3.384917D+00
MO Center= -7.9D-01, 9.5D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.011314 6 C dxy 384 2.910176 12 C dxy
68 2.832160 3 C s 209 -2.412103 8 Br s
369 2.371693 12 C s 217 -2.251421 8 Br px
440 2.046655 18 H s 39 -1.965045 2 C s
103 -1.745385 4 C py 54 1.721963 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395459D+00
MO Center= -1.1D+00, 5.7D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.549138 12 C s 155 5.878505 6 C s
68 -3.684163 3 C s 282 -3.669896 9 C s
311 -3.620698 10 C s 186 -3.409668 7 C py
39 3.136064 2 C s 97 -3.071673 4 C s
156 2.963880 6 C px 41 2.111712 2 C py
Vector 339 Occ=0.000000D+00 E= 3.408525D+00
MO Center= -1.1D+00, 5.5D-01, -6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.393016 12 C s 39 -4.912984 2 C s
340 -4.751065 11 C s 282 -3.828806 9 C s
40 -3.273863 2 C px 155 3.284460 6 C s
341 -3.232648 11 C px 97 -2.723211 4 C s
440 2.523413 18 H s 209 -2.429536 8 Br s
Vector 340 Occ=0.000000D+00 E= 3.440569D+00
MO Center= -3.0D-01, 5.7D-01, -3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.403181 7 C s 282 -3.989283 9 C s
284 -2.804733 9 C py 39 -2.779154 2 C s
185 -2.700460 7 C px 370 -2.558833 12 C px
156 -2.533320 6 C px 209 2.403237 8 Br s
311 2.341301 10 C s 430 -2.316701 17 H s
Vector 341 Occ=0.000000D+00 E= 3.459945D+00
MO Center= -1.3D+00, 5.7D-01, -6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.872263 6 C pz 372 -0.790231 12 C pz
51 0.786073 2 C dyz 107 -0.774687 4 C dxz
55 0.764256 2 C dxz 292 -0.732887 9 C dxz
352 -0.735590 11 C dyz 49 -0.725326 2 C dxz
376 0.709444 12 C pz 162 -0.678608 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472710D+00
MO Center= -6.8D-01, -2.2D-01, -5.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.530105 10 C s 282 -5.997667 9 C s
217 4.629447 8 Br px 369 4.576614 12 C s
155 -4.402082 6 C s 340 -3.825963 11 C s
126 3.536709 5 C s 39 -3.256397 2 C s
313 2.735366 10 C py 214 2.576998 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492891D+00
MO Center= -4.7D-01, -2.8D-01, -4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 -0.762868 7 C pz 321 0.766564 10 C dxz
294 -0.755785 9 C dyz 68 0.720493 3 C s
285 0.705012 9 C pz 196 -0.692948 7 C dyz
171 0.682024 6 C dxz 97 -0.655035 4 C s
300 0.636478 9 C dyz 165 -0.627539 6 C dxz
Vector 344 Occ=0.000000D+00 E= 3.498165D+00
MO Center= -8.5D-01, -9.4D-02, -5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.682517 3 C s 97 -5.927388 4 C s
340 5.643711 11 C s 40 -4.363226 2 C px
217 -4.187139 8 Br px 311 -3.966917 10 C s
39 -3.587229 2 C s 370 3.284795 12 C px
155 -3.219539 6 C s 70 -3.186354 3 C py
Vector 345 Occ=0.000000D+00 E= 3.510532D+00
MO Center= -6.2D-01, 4.5D-01, -4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.114140 11 C s 369 -6.732938 12 C s
311 -5.916639 10 C s 97 5.629467 4 C s
68 -5.430914 3 C s 126 -5.237749 5 C s
155 5.123973 6 C s 157 5.085743 6 C py
282 4.870933 9 C s 313 -4.288570 10 C py
Vector 346 Occ=0.000000D+00 E= 3.528333D+00
MO Center= -1.1D+00, 6.3D-01, -6.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.700484 5 C s 371 -4.726732 12 C py
97 -3.674736 4 C s 99 2.836413 4 C py
10 2.748416 1 O s 40 2.669695 2 C px
156 -2.447254 6 C px 341 -2.457823 11 C px
185 2.320933 7 C px 284 2.289155 9 C py
Vector 347 Occ=0.000000D+00 E= 3.531749D+00
MO Center= -1.0D+00, 6.0D-01, -5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.163118 5 C s 371 -3.600433 12 C py
282 2.650674 9 C s 40 2.523622 2 C px
10 2.474717 1 O s 156 -2.465481 6 C px
97 -2.231846 4 C s 284 2.116158 9 C py
185 2.092219 7 C px 99 2.056801 4 C py
Vector 348 Occ=0.000000D+00 E= 3.547787D+00
MO Center= -8.2D-01, 2.9D-01, -5.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.304765 10 C s 369 10.223514 12 C s
97 -9.823569 4 C s 68 9.652968 3 C s
155 -9.088823 6 C s 282 -8.951226 9 C s
340 -6.486735 11 C s 370 6.248049 12 C px
156 5.970003 6 C px 184 5.019350 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568784D+00
MO Center= -8.8D-01, 1.7D-01, -5.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.977628 9 C dxz 84 0.898666 3 C dxz
113 0.862230 4 C dxz 292 0.848754 9 C dxz
327 -0.847922 10 C dxz 78 -0.751705 3 C dxz
381 0.749854 12 C dyz 107 -0.729764 4 C dxz
387 -0.724340 12 C dyz 321 0.685467 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580713D+00
MO Center= -8.7D-01, 1.1D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.347735 11 C s 97 -3.777932 4 C s
184 -3.623773 7 C s 311 -2.779611 10 C s
217 -2.674192 8 Br px 127 -2.576875 5 C px
39 -2.545939 2 C s 99 2.185000 4 C py
371 2.169029 12 C py 126 2.099673 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589721D+00
MO Center= -1.0D+00, 1.1D+00, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.028228 6 C dxz 57 0.963393 2 C dyz
165 -0.875784 6 C dxz 144 0.820973 5 C dyz
51 -0.758495 2 C dyz 86 0.726411 3 C dyz
55 0.714016 2 C dxz 138 -0.704101 5 C dyz
142 -0.691405 5 C dxz 49 -0.651645 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599254D+00
MO Center= -7.6D-01, 4.3D-01, -5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.157348 12 C dxz 162 1.006111 6 C pz
376 -0.921961 12 C pz 379 -0.918967 12 C dxz
171 0.766885 6 C dxz 115 -0.699590 4 C dyz
113 0.679362 4 C dxz 107 -0.674265 4 C dxz
109 0.675020 4 C dyz 329 -0.660610 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616814D+00
MO Center= -8.9D-01, -5.7D-01, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.064030 7 C dyz 162 0.967835 6 C pz
196 -0.932716 7 C dyz 358 0.880779 11 C dyz
356 -0.832478 11 C dxz 385 0.824988 12 C dxz
352 -0.814890 11 C dyz 379 -0.695527 12 C dxz
376 -0.681746 12 C pz 329 0.653064 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622369D+00
MO Center= -7.6D-01, 1.8D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.966094 3 C s 39 -6.180017 2 C s
282 -6.052672 9 C s 369 5.343237 12 C s
156 4.982070 6 C px 184 4.844060 7 C s
155 -4.511628 6 C s 370 4.115993 12 C px
185 -3.072915 7 C px 340 2.941069 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632644D+00
MO Center= -1.0D+00, -2.8D-02, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.347888 5 C s 184 -4.266437 7 C s
97 -4.038098 4 C s 282 3.330516 9 C s
369 2.670768 12 C s 189 -2.516119 7 C px
127 -2.195483 5 C px 342 -2.163391 11 C py
10 1.990025 1 O s 160 1.990339 6 C px
Vector 356 Occ=0.000000D+00 E= 3.657906D+00
MO Center= -1.0D+00, -5.0D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.282800 11 C dxz 387 1.274844 12 C dyz
381 -0.963204 12 C dyz 142 0.814653 5 C dxz
343 0.796921 11 C pz 329 -0.782580 10 C dyz
372 -0.739252 12 C pz 173 0.708801 6 C dyz
327 -0.710836 10 C dxz 350 -0.701853 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.672131D+00
MO Center= -7.3D-01, 5.6D-01, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.857785 6 C s 369 -8.503986 12 C s
311 -7.479601 10 C s 97 7.154350 4 C s
282 6.128471 9 C s 340 4.827737 11 C s
126 -4.792485 5 C s 68 -4.465355 3 C s
184 -4.120613 7 C s 370 -4.109933 12 C px
Vector 358 Occ=0.000000D+00 E= 3.691293D+00
MO Center= -7.6D-01, 9.0D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.586211 2 C dxz 86 1.319646 3 C dyz
115 -1.234268 4 C dyz 142 1.146746 5 C dxz
158 1.126306 6 C pz 200 1.079691 7 C dxz
387 -1.011993 12 C dyz 372 -1.001881 12 C pz
42 0.974513 2 C pz 71 -0.963639 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717574D+00
MO Center= -9.7D-01, 6.3D-01, -4.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.172204 9 C dyz 200 1.081435 7 C dxz
329 -0.990966 10 C dyz 86 -0.893858 3 C dyz
115 0.881483 4 C dyz 144 0.869187 5 C dyz
340 0.848194 11 C s 138 -0.737573 5 C dyz
57 -0.733622 2 C dyz 113 -0.722955 4 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727541D+00
MO Center= -1.2D+00, 5.1D-01, -6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.246832 11 C s 157 -10.860637 6 C py
369 -9.683630 12 C s 371 9.669038 12 C py
126 9.580154 5 C s 185 6.409963 7 C px
184 -6.188324 7 C s 156 -5.202654 6 C px
282 5.058469 9 C s 311 -4.191161 10 C s
Vector 361 Occ=0.000000D+00 E= 3.739996D+00
MO Center= -9.8D-01, 7.4D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.466811 5 C s 39 -11.139743 2 C s
157 -9.299766 6 C py 371 9.112477 12 C py
97 -8.494429 4 C s 68 8.158861 3 C s
340 7.295790 11 C s 40 -5.926097 2 C px
185 5.582095 7 C px 311 -5.167552 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750184D+00
MO Center= -5.6D-01, 1.1D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.076413 7 C s 39 8.441884 2 C s
282 -6.999015 9 C s 68 -6.710009 3 C s
311 6.546966 10 C s 97 6.486404 4 C s
155 -6.406604 6 C s 340 -6.252050 11 C s
371 -4.161973 12 C py 341 -3.942886 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775651D+00
MO Center= -1.3D+00, 4.5D-01, -6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.394953 3 C s 39 7.231917 2 C s
126 -5.710311 5 C s 97 5.141798 4 C s
184 4.488637 7 C s 282 -4.473599 9 C s
155 3.752890 6 C s 369 -3.561612 12 C s
157 3.504827 6 C py 70 3.380920 3 C py
Vector 364 Occ=0.000000D+00 E= 3.777921D+00
MO Center= -1.8D+00, 8.2D-01, -6.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.356880 3 C s 39 4.050776 2 C s
126 -3.314779 5 C s 97 2.933082 4 C s
282 -2.777574 9 C s 184 2.637748 7 C s
155 2.306087 6 C s 369 -2.039224 12 C s
127 2.024961 5 C px 157 2.026579 6 C py
Vector 365 Occ=0.000000D+00 E= 3.816362D+00
MO Center= -6.9D-01, -1.2D-01, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.467688 6 C dyz 387 -2.263977 12 C dyz
202 1.536097 7 C dyz 298 1.345777 9 C dxz
358 -1.220764 11 C dyz 142 1.184785 5 C dxz
327 1.188162 10 C dxz 55 1.109586 2 C dxz
171 -1.105218 6 C dxz 167 -1.079848 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834974D+00
MO Center= -9.6D-01, 1.5D+00, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.315771 7 C s 155 14.137418 6 C s
340 13.516601 11 C s 369 -13.155638 12 C s
311 -10.701097 10 C s 282 10.281221 9 C s
371 7.008328 12 C py 157 -6.583648 6 C py
341 5.340464 11 C px 185 4.367232 7 C px
Vector 367 Occ=0.000000D+00 E= 3.852688D+00
MO Center= -1.6D+00, 7.9D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.219041 6 C s 369 -4.127769 12 C s
39 3.063754 2 C s 126 -2.855372 5 C s
68 -2.542888 3 C s 97 2.471190 4 C s
385 2.103157 12 C dxz 184 -2.092408 7 C s
171 1.892994 6 C dxz 57 -1.709008 2 C dyz
Vector 368 Occ=0.000000D+00 E= 3.858033D+00
MO Center= -1.0D+00, -7.1D-01, -6.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.900729 6 C s 369 -12.594075 12 C s
39 9.087791 2 C s 126 -9.047579 5 C s
68 -7.505389 3 C s 97 7.286899 4 C s
184 -6.765327 7 C s 340 5.213240 11 C s
311 -4.447373 10 C s 40 4.339445 2 C px
Vector 369 Occ=0.000000D+00 E= 3.878854D+00
MO Center= -6.5D-01, 2.7D-01, -4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.641005 12 C s 155 -12.909665 6 C s
126 12.568436 5 C s 39 -12.424490 2 C s
68 11.539171 3 C s 97 -9.535851 4 C s
157 -9.069606 6 C py 127 -6.271344 5 C px
186 -4.442260 7 C py 156 4.361632 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909835D+00
MO Center= -8.7D-01, 7.8D-01, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.067533 12 C s 155 16.454857 6 C s
39 9.673501 2 C s 68 -9.058255 3 C s
184 -8.463899 7 C s 112 6.437994 4 C dxy
370 -6.386519 12 C px 40 6.146995 2 C px
97 6.026596 4 C s 156 -5.966797 6 C px
Vector 371 Occ=0.000000D+00 E= 3.932936D+00
MO Center= -9.5D-01, -7.4D-02, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.173309 7 C s 39 10.389599 2 C s
170 -9.256373 6 C dxy 282 -9.087041 9 C s
384 -8.975626 12 C dxy 311 7.709878 10 C s
326 7.682012 10 C dxy 155 -7.298317 6 C s
340 -7.051070 11 C s 97 6.648891 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954835D+00
MO Center= -1.1D+00, 2.3D+00, -6.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.774745 14 H pz 408 -0.662901 14 H pz
415 0.651403 15 H pz 80 -0.551952 3 C dyz
86 0.543892 3 C dyz 418 -0.508451 15 H pz
109 -0.480306 4 C dyz 200 -0.445944 7 C dxz
173 0.369388 6 C dyz 84 -0.359051 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967356D+00
MO Center= -1.5D+00, -1.4D+00, -9.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.830558 6 C pz 445 0.816036 18 H pz
376 -0.697497 12 C pz 448 -0.667845 18 H pz
191 -0.638768 7 C pz 323 0.594195 10 C dyz
329 -0.481915 10 C dyz 455 0.465693 19 H pz
387 -0.434179 12 C dyz 435 0.428788 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998308D+00
MO Center= -6.4D-01, 1.9D+00, -4.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.705897 14 H pz 408 -0.665679 14 H pz
86 0.625247 3 C dyz 415 -0.625228 15 H pz
418 0.566344 15 H pz 115 -0.503704 4 C dyz
435 -0.497423 17 H pz 300 0.481321 9 C dyz
80 -0.475745 3 C dyz 438 0.475426 17 H pz
Vector 375 Occ=0.000000D+00 E= 3.999831D+00
MO Center= -8.1D-01, -9.0D-01, -6.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.760630 17 H pz 356 0.711565 11 C dxz
438 -0.683518 17 H pz 455 -0.621745 19 H pz
68 0.613172 3 C s 97 -0.598877 4 C s
350 -0.595884 11 C dxz 458 0.578188 19 H pz
300 -0.559904 9 C dyz 294 0.523018 9 C dyz
Vector 376 Occ=0.000000D+00 E= 4.007036D+00
MO Center= -1.2D+00, 1.4D+00, -6.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.974532 3 C s 97 -5.980123 4 C s
112 5.101187 4 C dxy 410 -3.999370 15 H s
83 3.381340 3 C dxy 326 3.180306 10 C dxy
126 2.922527 5 C s 369 2.875951 12 C s
128 2.819022 5 C py 39 -2.770886 2 C s
Vector 377 Occ=0.000000D+00 E= 4.021152D+00
MO Center= -1.1D+00, -9.5D-01, -8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.680859 10 C dyz 445 -0.645306 18 H pz
448 0.639805 18 H pz 356 -0.612742 11 C dxz
455 0.612086 19 H pz 458 -0.582940 19 H pz
142 0.520925 5 C dxz 425 0.482754 16 H pz
323 -0.478360 10 C dyz 435 0.465471 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041492D+00
MO Center= 1.5D-01, 9.3D-01, -2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.063826 6 C pz 425 -0.905299 16 H pz
376 -0.873246 12 C pz 428 0.855714 16 H pz
142 -0.757474 5 C dxz 136 0.642787 5 C dxz
129 -0.580308 5 C pz 184 -0.578053 7 C s
191 -0.556543 7 C pz 369 -0.536466 12 C s
Vector 379 Occ=0.000000D+00 E= 4.042977D+00
MO Center= -2.2D+00, 1.1D+00, -7.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.415336 2 C s 369 -6.054074 12 C s
97 4.233767 4 C s 365 3.056728 12 C s
126 -2.674301 5 C s 297 -2.494224 9 C dxy
68 -2.406141 3 C s 282 -2.410129 9 C s
430 -2.396922 17 H s 383 2.374567 12 C dxx
Vector 380 Occ=0.000000D+00 E= 4.045306D+00
MO Center= -1.2D+00, 2.3D-01, -6.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.819723 6 C s 184 -5.568859 7 C s
340 5.530715 11 C s 311 -4.946541 10 C s
369 -4.316165 12 C s 140 3.893461 5 C dxx
420 -3.630424 16 H s 126 -3.491380 5 C s
156 2.903662 6 C px 122 2.814682 5 C s
Vector 381 Occ=0.000000D+00 E= 4.065676D+00
MO Center= -8.6D-01, 3.6D-01, -5.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.760016 6 C s 369 -5.938647 12 C s
126 -4.891519 5 C s 97 3.724448 4 C s
140 3.476542 5 C dxx 420 -3.413362 16 H s
370 -3.235739 12 C px 311 -2.665732 10 C s
39 2.616304 2 C s 156 -2.620687 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100214D+00
MO Center= -5.9D-01, 4.3D-01, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.642316 5 C s 97 -7.336108 4 C s
39 -6.939398 2 C s 68 5.746474 3 C s
430 -4.515440 17 H s 122 -4.177630 5 C s
140 -4.084706 5 C dxx 157 -4.053962 6 C py
299 3.889225 9 C dyy 278 3.774880 9 C s
Vector 383 Occ=0.000000D+00 E= 4.123064D+00
MO Center= -8.6D-01, -1.6D-01, -5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.989742 11 C s 311 -5.784239 10 C s
371 4.187608 12 C py 184 -4.023895 7 C s
354 -3.898277 11 C dxx 450 3.905030 19 H s
40 -3.564030 2 C px 170 3.108047 6 C dxy
336 -2.993856 11 C s 10 -2.943007 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139506D+00
MO Center= -1.0D+00, 3.9D-01, -6.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.702240 9 C s 311 -11.715898 10 C s
369 -10.457887 12 C s 155 9.261600 6 C s
184 -8.690937 7 C s 68 -8.159470 3 C s
340 7.345516 11 C s 97 5.548910 4 C s
39 5.119745 2 C s 307 4.433186 10 C s
Vector 385 Occ=0.000000D+00 E= 4.164902D+00
MO Center= -1.3D+00, 5.2D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.319923 11 C s 68 6.843558 3 C s
282 6.865646 9 C s 311 -6.550583 10 C s
126 5.449652 5 C s 184 -5.268912 7 C s
39 -4.915691 2 C s 369 -4.507897 12 C s
386 3.991488 12 C dyy 97 -3.929026 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201042D+00
MO Center= -6.9D-01, 4.8D-01, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.234663 4 C s 68 -5.497103 3 C s
311 5.305408 10 C s 93 -5.243326 4 C s
126 -4.098493 5 C s 307 -4.044735 10 C s
114 -3.404345 4 C dyy 111 -3.284280 4 C dxx
410 3.067175 15 H s 340 -3.027671 11 C s
Vector 387 Occ=0.000000D+00 E= 4.216462D+00
MO Center= -9.4D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.970594 10 C s 282 -5.564981 9 C s
340 -5.448913 11 C s 172 -3.336129 6 C dyy
184 3.259397 7 C s 157 2.973439 6 C py
297 2.751411 9 C dxy 83 -2.709154 3 C dxy
326 2.636598 10 C dxy 126 -2.580007 5 C s
Vector 388 Occ=0.000000D+00 E= 4.232605D+00
MO Center= -1.1D+00, 1.7D-02, -6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.420599 6 C s 68 -5.816632 3 C s
126 -5.662899 5 C s 282 -5.679196 9 C s
97 4.799481 4 C s 369 4.502085 12 C s
340 -3.796632 11 C s 170 -3.123926 6 C dxy
186 -2.966108 7 C py 420 2.947701 16 H s
Vector 389 Occ=0.000000D+00 E= 4.260994D+00
MO Center= -8.2D-01, -2.6D-01, -5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.802254 7 C s 68 -6.007702 3 C s
282 -5.855617 9 C s 39 5.682970 2 C s
369 -4.670793 12 C s 354 3.750449 11 C dxx
40 3.523650 2 C px 450 -3.434572 19 H s
217 3.282062 8 Br px 140 3.195195 5 C dxx
Vector 390 Occ=0.000000D+00 E= 4.270602D+00
MO Center= -2.4D+00, 1.9D-01, -9.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.664088 10 C s 41 3.123001 2 C py
68 -2.772779 3 C s 315 -2.667956 10 C s
186 2.578291 7 C py 283 2.524562 9 C px
371 2.303272 12 C py 101 2.151660 4 C s
140 2.150830 5 C dxx 83 -1.973123 3 C dxy
Vector 391 Occ=0.000000D+00 E= 4.287860D+00
MO Center= -9.9D-01, 1.5D+00, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.629974 4 C s 369 -3.386747 12 C s
126 -3.106065 5 C s 450 -2.948630 19 H s
184 2.853113 7 C s 41 -2.780222 2 C py
420 -2.774532 16 H s 155 -2.724441 6 C s
122 2.651314 5 C s 127 2.663085 5 C px
Vector 392 Occ=0.000000D+00 E= 4.315004D+00
MO Center= -1.3D+00, 1.2D+00, -6.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.537634 6 C s 97 4.026099 4 C s
369 -4.043479 12 C s 69 -3.888402 3 C px
283 -3.802445 9 C px 98 -3.660444 4 C px
311 -3.552168 10 C s 312 -3.301224 10 C px
186 -2.898811 7 C py 340 2.781400 11 C s
Vector 393 Occ=0.000000D+00 E= 4.353723D+00
MO Center= -3.4D-01, 8.1D-01, -3.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.364282 6 C s 128 5.818748 5 C py
369 5.355067 12 C s 98 -4.607103 4 C px
157 4.492823 6 C py 41 -4.242637 2 C py
69 -4.066362 3 C px 186 3.837585 7 C py
283 3.734701 9 C px 156 3.689146 6 C px
Vector 394 Occ=0.000000D+00 E= 4.366991D+00
MO Center= -1.1D+00, 8.5D-01, -5.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.076540 5 C s 41 5.554143 2 C py
369 5.514024 12 C s 69 4.432526 3 C px
39 4.238875 2 C s 98 4.098155 4 C px
128 -3.886531 5 C py 68 -3.839646 3 C s
297 -3.505818 9 C dxy 155 -3.444751 6 C s
Vector 395 Occ=0.000000D+00 E= 4.387077D+00
MO Center= -7.0D-01, -3.7D-01, -5.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.024559 6 C px 370 8.465605 12 C px
342 7.131794 11 C py 186 -7.071118 7 C py
312 -5.754000 10 C px 39 5.627107 2 C s
340 -5.571584 11 C s 283 -5.275495 9 C px
311 4.082141 10 C s 128 3.891757 5 C py
Vector 396 Occ=0.000000D+00 E= 4.408268D+00
MO Center= -1.9D+00, -3.9D-01, -9.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.218725 12 C px 156 8.039818 6 C px
342 5.855928 11 C py 155 -5.360325 6 C s
126 4.691918 5 C s 371 4.594271 12 C py
186 -4.445091 7 C py 157 -4.141960 6 C py
312 -3.990260 10 C px 283 -3.241633 9 C px
Vector 397 Occ=0.000000D+00 E= 4.419236D+00
MO Center= -2.0D-01, 2.4D-01, -3.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.524654 12 C px 156 8.194809 6 C px
41 -5.600406 2 C py 128 5.458753 5 C py
218 4.614873 8 Br py 198 4.509746 7 C dxx
217 -3.990479 8 Br px 186 -3.797487 7 C py
98 -3.697864 4 C px 70 -2.958945 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452406D+00
MO Center= -3.2D-01, 6.0D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.515065 7 C s 218 5.557067 8 Br py
420 4.767122 16 H s 140 -4.717749 5 C dxx
39 -4.237018 2 C s 217 4.167642 8 Br px
410 -4.118966 15 H s 450 -4.073835 19 H s
354 3.863572 11 C dxx 180 -3.644446 7 C s
Vector 399 Occ=0.000000D+00 E= 4.464075D+00
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.597694 8 Br pz 216 21.196042 8 Br pz
255 -14.211343 8 Br fxxz 260 -14.251656 8 Br fyyz
262 -14.264664 8 Br fzzz 265 -10.009198 8 Br fxxz
270 -9.975068 8 Br fyyz 272 -9.959191 8 Br fzzz
222 -9.231680 8 Br pz 225 4.002502 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587938D+00
MO Center= -3.9D-01, -4.4D-01, -3.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.352921 8 Br py 215 7.714326 8 Br py
340 6.841023 11 C s 384 6.361776 12 C dxy
184 -6.202882 7 C s 170 5.957365 6 C dxy
217 -5.827955 8 Br px 357 -5.629403 11 C dyy
307 5.302891 10 C s 336 -5.241017 11 C s
Vector 401 Occ=0.000000D+00 E= 4.605805D+00
MO Center= 1.4D+00, -6.2D-01, 4.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.553488 8 Br py 215 18.588909 8 Br py
259 -12.251877 8 Br fyyy 261 -12.235433 8 Br fyzz
254 -12.130671 8 Br fxxy 271 -9.345636 8 Br fyzz
269 -9.286704 8 Br fyyy 264 -9.081135 8 Br fxxy
221 -8.406354 8 Br py 155 -4.754538 6 C s
Vector 402 Occ=0.000000D+00 E= 4.632449D+00
MO Center= -4.7D-01, 5.9D-01, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.575384 8 Br py 215 8.361733 8 Br py
126 7.125750 5 C s 97 -6.474098 4 C s
259 -5.617954 8 Br fyyy 39 -5.566108 2 C s
254 -5.560610 8 Br fxxy 261 -5.480854 8 Br fyzz
170 5.146446 6 C dxy 384 4.987922 12 C dxy
Vector 403 Occ=0.000000D+00 E= 4.640273D+00
MO Center= -5.3D-01, 1.3D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.521750 8 Br py 215 7.276821 8 Br py
39 5.899681 2 C s 169 -5.330832 6 C dxx
151 -5.122478 6 C s 155 5.078699 6 C s
383 5.005123 12 C dxx 56 -4.825466 2 C dyy
254 -4.836268 8 Br fxxy 261 -4.795291 8 Br fyzz
Vector 404 Occ=0.000000D+00 E= 4.704787D+00
MO Center= -5.7D-01, 1.0D+00, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.410705 6 C s 68 -6.040688 3 C s
384 -5.827078 12 C dxy 170 -5.301924 6 C dxy
56 -5.100130 2 C dyy 97 5.124577 4 C s
83 4.973823 3 C dxy 151 -4.849256 6 C s
143 4.457915 5 C dyy 383 4.326920 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.735770D+00
MO Center= -8.2D-01, 3.7D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.698711 5 C s 68 3.401932 3 C s
170 3.409003 6 C dxy 209 -2.895710 8 Br s
218 2.798329 8 Br py 56 2.354342 2 C dyy
64 -2.365197 3 C s 143 -2.299491 5 C dyy
155 -2.190573 6 C s 39 -2.147063 2 C s
Vector 406 Occ=0.000000D+00 E= 4.806098D+00
MO Center= 1.2D-01, -8.6D-01, -1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.508431 8 Br px 210 -9.986771 8 Br s
214 8.921589 8 Br px 282 8.587247 9 C s
369 -7.120347 12 C s 189 6.634686 7 C px
253 -6.169510 8 Br fxxx 258 -5.966347 8 Br fxzz
209 -5.797513 8 Br s 155 5.593717 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875047D+00
MO Center= -1.3D-01, 5.9D-01, -1.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.669882 8 Br px 214 9.518440 8 Br px
210 -8.431905 8 Br s 253 -6.469208 8 Br fxxx
258 -6.196983 8 Br fxzz 256 -6.131863 8 Br fxyy
209 -5.110037 8 Br s 268 -4.975766 8 Br fxzz
189 4.935270 7 C px 266 -4.691713 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924243D+00
MO Center= -3.1D-01, -1.8D-01, -3.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.512427 8 Br px 210 -4.602513 8 Br s
214 3.475044 8 Br px 209 -3.142632 8 Br s
189 2.964391 7 C px 253 -2.641341 8 Br fxxx
155 2.608069 6 C s 258 -2.396763 8 Br fxzz
256 -2.274583 8 Br fxyy 184 -2.122029 7 C s
Vector 409 Occ=0.000000D+00 E= 5.033282D+00
MO Center= -3.3D+00, 1.2D+00, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.875285 8 Br px 214 5.912128 8 Br px
258 -3.668265 8 Br fxzz 256 -3.645812 8 Br fxyy
253 -3.573639 8 Br fxxx 209 3.243490 8 Br s
266 -3.150955 8 Br fxyy 268 -3.147227 8 Br fxzz
263 -2.972766 8 Br fxxx 220 -2.794273 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.033482D+00
MO Center= 1.1D+00, -1.1D+00, 4.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 41.392720 8 Br px 214 22.501767 8 Br px
258 -13.961211 8 Br fxzz 256 -13.871091 8 Br fxyy
253 -13.621444 8 Br fxxx 209 12.194207 8 Br s
266 -12.003730 8 Br fxyy 268 -11.997420 8 Br fxzz
263 -11.310489 8 Br fxxx 220 -10.639121 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110145D+00
MO Center= -7.9D-01, 2.1D+00, -4.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.501859 8 Br px 214 4.068428 8 Br px
256 -2.625244 8 Br fxyy 189 2.567433 7 C px
258 -2.464909 8 Br fxzz 155 2.438328 6 C s
253 -2.426590 8 Br fxxx 112 2.380487 4 C dxy
210 -2.354365 8 Br s 370 -2.243356 12 C px
Vector 412 Occ=0.000000D+00 E= 5.141957D+00
MO Center= -7.6D-01, -6.6D-01, -5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.164928 8 Br px 214 10.450207 8 Br px
209 10.237181 8 Br s 258 -6.388144 8 Br fxzz
256 -6.327718 8 Br fxyy 253 -6.079469 8 Br fxxx
266 -5.815494 8 Br fxyy 268 -5.715857 8 Br fxzz
263 -5.652200 8 Br fxxx 220 -5.037229 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.213428D+00
MO Center= 1.3D-01, 1.7D+00, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.909039 15 H s 140 -3.828412 5 C dxx
112 3.685801 4 C dxy 114 3.699642 4 C dyy
83 2.926465 3 C dxy 122 -2.823485 5 C s
93 2.648003 4 C s 157 2.519437 6 C py
420 2.465418 16 H s 369 -2.387616 12 C s
Vector 414 Occ=0.000000D+00 E= 5.224692D+00
MO Center= -1.1D+00, -3.2D-01, -7.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.341142 10 C dyy 297 3.291158 9 C dxy
354 -3.299866 11 C dxx 217 2.904526 8 Br px
430 2.893224 17 H s 307 2.770317 10 C s
450 2.397846 19 H s 440 -2.365123 18 H s
140 2.299252 5 C dxx 39 2.105836 2 C s
Vector 415 Occ=0.000000D+00 E= 5.228786D+00
MO Center= -7.3D-01, -7.1D-01, -5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.060313 8 Br px 209 6.968007 8 Br s
214 6.583752 8 Br px 256 -3.908398 8 Br fxyy
258 -3.865876 8 Br fxzz 440 -3.796980 18 H s
184 3.764559 7 C s 253 -3.618355 8 Br fxxx
326 3.634157 10 C dxy 266 -3.549732 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318068D+00
MO Center= -8.3D-01, 3.8D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.862591 12 C s 155 4.493053 6 C s
169 -4.169447 6 C dxx 383 4.115352 12 C dxx
152 3.085142 6 C px 54 -3.037990 2 C dxy
366 3.029816 12 C px 141 -2.947795 5 C dxy
172 2.933561 6 C dyy 209 -2.893027 8 Br s
Vector 417 Occ=0.000000D+00 E= 5.370444D+00
MO Center= -8.2D-01, 1.5D-01, -5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.085872 6 C dxy 384 6.924293 12 C dxy
39 -4.945014 2 C s 126 4.311014 5 C s
184 -4.221630 7 C s 340 3.740508 11 C s
68 3.239212 3 C s 97 -3.080283 4 C s
182 2.792789 7 C py 338 -2.720281 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776637D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.317089 12 C py 369 4.657793 12 C s
39 -4.555376 2 C s 40 -4.483421 2 C px
340 4.343016 11 C s 68 3.769107 3 C s
384 3.362206 12 C dxy 155 -3.051223 6 C s
157 -2.947119 6 C py 170 2.609533 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.213739D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.147703 12 C px 155 -4.015546 6 C s
68 3.732101 3 C s 384 2.997315 12 C dxy
83 -2.912369 3 C dxy 56 2.694512 2 C dyy
156 2.570519 6 C px 369 2.576821 12 C s
41 -2.526755 2 C py 97 -2.249963 4 C s
Vector 420 Occ=0.000000D+00 E= 6.881411D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.987452 1 O dyz 28 -1.216119 1 O dyz
57 0.544098 2 C dyz 84 0.287089 3 C dxz
398 0.259339 13 H pz 13 -0.249413 1 O pz
387 0.246190 12 C dyz 55 -0.201334 2 C dxz
86 0.162646 3 C dyz 385 -0.155333 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947252D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.003526 1 O dxz 26 -1.342940 1 O dxz
55 -0.784536 2 C dxz 13 -0.325054 1 O pz
385 0.308519 12 C dxz 387 0.300937 12 C dyz
86 -0.292403 3 C dyz 84 0.197422 3 C dxz
358 0.194132 11 C dyz 57 -0.171766 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.278781D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.815179 1 O s 369 -3.244438 12 C s
54 2.796155 2 C dxy 12 2.354977 1 O py
390 -2.048225 13 H s 340 1.953479 11 C s
35 -1.835016 2 C s 386 1.839701 12 C dyy
365 1.635722 12 C s 155 1.472721 6 C s
Vector 423 Occ=0.000000D+00 E= 7.401810D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.725503 1 O s 68 -4.525691 3 C s
155 4.033255 6 C s 40 3.861253 2 C px
369 -3.147163 12 C s 35 -2.741904 2 C s
39 2.433051 2 C s 64 2.362898 3 C s
97 2.363410 4 C s 370 -2.338896 12 C px
Vector 424 Occ=0.000000D+00 E= 7.507555D+00
MO Center= -3.7D+00, 1.4D+00, -1.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.346861 3 C s 11 -2.531667 1 O px
40 -2.372468 2 C px 41 -2.226335 2 C py
390 -1.948203 13 H s 44 -1.862193 2 C px
370 1.867462 12 C px 53 1.790282 2 C dxx
14 -1.561169 1 O s 155 -1.523420 6 C s
Vector 425 Occ=0.000000D+00 E= 8.570330D+00
MO Center= -8.6D-01, 1.7D-01, -5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.672571 8 Br s 365 2.601532 12 C s
151 2.547624 6 C s 278 2.541450 9 C s
336 2.498196 11 C s 64 2.406460 3 C s
307 2.324262 10 C s 122 2.207319 5 C s
93 2.021657 4 C s 39 1.933778 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623647D+00
MO Center= -8.6D-01, 5.0D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.422009 3 C s 278 -3.084000 9 C s
93 3.060993 4 C s 307 -2.826231 10 C s
39 2.455734 2 C s 97 2.213677 4 C s
122 2.172684 5 C s 336 -2.093537 11 C s
184 -2.011333 7 C s 68 1.997304 3 C s
Vector 427 Occ=0.000000D+00 E= 8.678867D+00
MO Center= -8.0D-01, 3.4D-01, -4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.147683 2 C s 151 -2.907588 6 C s
184 -2.895079 7 C s 180 -2.727574 7 C s
35 2.672822 2 C s 122 -2.651888 5 C s
336 2.502269 11 C s 365 2.131329 12 C s
340 1.998928 11 C s 126 -1.842081 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734960D+00
MO Center= -8.4D-01, 2.5D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.055988 12 C s 151 3.726727 6 C s
369 2.526588 12 C s 278 -2.418374 9 C s
93 -2.375814 4 C s 307 -2.256233 10 C s
155 2.116038 6 C s 64 -1.984200 3 C s
382 -1.816418 12 C dzz 311 -1.800393 10 C s
Vector 429 Occ=0.000000D+00 E= 8.751778D+00
MO Center= -8.3D-01, 2.9D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.850100 7 C s 35 2.802954 2 C s
122 -2.783811 5 C s 336 -2.721699 11 C s
39 2.135884 2 C s 184 2.087224 7 C s
97 -2.045212 4 C s 278 1.960608 9 C s
311 -1.934867 10 C s 93 -1.906735 4 C s
Vector 430 Occ=0.000000D+00 E= 8.911503D+00
MO Center= -8.9D-01, 5.2D-01, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.459767 2 C s 126 3.968721 5 C s
340 -3.682167 11 C s 184 -3.638781 7 C s
68 -3.091076 3 C s 122 2.724286 5 C s
282 2.575858 9 C s 35 2.497295 2 C s
336 -2.504708 11 C s 180 -2.068241 7 C s
Vector 431 Occ=0.000000D+00 E= 8.925827D+00
MO Center= -8.3D-01, 2.7D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.590671 10 C s 369 -5.265510 12 C s
155 5.115597 6 C s 101 3.992602 4 C s
311 3.884420 10 C s 97 -3.759640 4 C s
130 3.660960 5 C s 282 -3.493181 9 C s
68 3.234338 3 C s 72 -2.715782 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969116D+00
MO Center= -8.5D-01, 1.1D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.344318 7 C s 39 4.610496 2 C s
340 4.325702 11 C s 126 3.684893 5 C s
282 -3.378340 9 C s 68 -3.352279 3 C s
155 -3.217882 6 C s 369 -3.087137 12 C s
336 2.338162 11 C s 180 2.096823 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998424D+00
MO Center= -7.7D-01, 3.2D-01, -5.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 5.198728 10 C s 97 5.170413 4 C s
282 -4.910070 9 C s 68 -4.696456 3 C s
126 -3.089101 5 C s 340 -2.994587 11 C s
184 2.939779 7 C s 39 2.713447 2 C s
93 2.410562 4 C s 307 2.324773 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112142D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.041500 6 C s 369 -8.704225 12 C s
184 -6.538328 7 C s 126 -6.260108 5 C s
39 6.199058 2 C s 340 5.789718 11 C s
68 -5.640388 3 C s 97 5.481767 4 C s
311 -5.230713 10 C s 282 5.114789 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020264D+01
MO Center= 2.3D+00, -8.9D-01, 9.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.433624 8 Br s 206 38.815437 8 Br s
209 33.617807 8 Br s 208 -20.114061 8 Br s
241 -18.034782 8 Br dxx 244 -17.195235 8 Br dyy
246 -17.109963 8 Br dzz 238 -13.464598 8 Br dyy
240 -13.499859 8 Br dzz 235 -13.006739 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781485D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.579825 1 O s 10 7.049618 1 O s
18 -3.331512 1 O dxx 23 -3.330293 1 O dzz
21 -3.307483 1 O dyy 39 2.973100 2 C s
14 -2.906566 1 O s 27 -2.844377 1 O dyy
24 -2.826945 1 O dxx 29 -2.834374 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454210D+01
MO Center= -8.6D-01, 1.7D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.188028 7 C s 311 2.901073 10 C s
39 2.675403 2 C s 336 2.599489 11 C s
278 2.405579 9 C s 122 2.273498 5 C s
64 2.175185 3 C s 369 2.036775 12 C s
307 2.021008 10 C s 97 1.950216 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528553D+01
MO Center= -8.1D-01, 5.0D-01, -5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.706293 4 C s 93 3.343903 4 C s
307 -3.059463 10 C s 311 -3.038555 10 C s
64 2.998679 3 C s 278 -2.874344 9 C s
89 -2.444324 4 C s 303 2.175826 10 C s
68 2.040630 3 C s 122 2.023700 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584817D+01
MO Center= -1.1D+00, 2.5D-01, -6.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.378608 12 C s 282 5.399161 9 C s
39 -5.251434 2 C s 340 -4.320624 11 C s
97 4.042656 4 C s 315 3.861673 10 C s
278 2.837211 9 C s 130 -2.538179 5 C s
93 2.504505 4 C s 101 -2.476623 4 C s
Vector 440 Occ=0.000000D+00 E= 3.587869D+01
MO Center= -5.5D-01, 8.3D-01, -4.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.695580 6 C s 126 -5.660775 5 C s
68 5.516477 3 C s 184 -5.000051 7 C s
311 3.563112 10 C s 39 -3.215422 2 C s
315 -3.131817 10 C s 101 3.052124 4 C s
122 -3.040620 5 C s 64 2.717490 3 C s
Vector 441 Occ=0.000000D+00 E= 3.596295D+01
MO Center= -9.1D-01, 2.5D-01, -6.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.737449 9 C s 68 4.562395 3 C s
311 -4.565054 10 C s 97 -3.811661 4 C s
64 3.087592 3 C s 307 -2.912934 10 C s
278 2.897254 9 C s 93 -2.523449 4 C s
60 -2.451646 3 C s 274 -2.332999 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618210D+01
MO Center= -1.2D+00, -3.4D-02, -6.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.220407 11 C s 126 -3.904246 5 C s
97 3.879097 4 C s 336 3.891612 11 C s
311 -3.840273 10 C s 315 3.841565 10 C s
332 -2.908919 11 C s 101 -2.561387 4 C s
122 -2.546148 5 C s 184 2.419778 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628410D+01
MO Center= -1.1D+00, 5.5D-01, -5.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.631455 7 C s 39 4.391726 2 C s
151 -3.988599 6 C s 35 3.754881 2 C s
365 3.318947 12 C s 282 2.992629 9 C s
31 -2.664377 2 C s 147 2.397076 6 C s
315 2.265385 10 C s 361 -2.133633 12 C s
Vector 444 Occ=0.000000D+00 E= 3.647992D+01
MO Center= -7.7D-01, 2.6D-01, -4.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.446443 12 C s 151 4.356221 6 C s
147 -2.750530 6 C s 361 -2.728008 12 C s
369 2.411591 12 C s 278 -2.278799 9 C s
169 -2.183214 6 C dxx 93 -2.054241 4 C s
155 2.053223 6 C s 383 -1.977317 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666002D+01
MO Center= -1.7D-01, -1.4D-01, -2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.810982 7 C s 371 3.759947 12 C py
157 -3.649685 6 C py 198 -3.525643 7 C dxx
176 -3.456737 7 C s 122 -3.399156 5 C s
184 3.300276 7 C s 170 2.979819 6 C dxy
336 -2.759397 11 C s 35 2.612808 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708235D+01
MO Center= -9.4D-01, 4.8D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.473816 2 C s 184 -5.328099 7 C s
369 -4.973563 12 C s 155 4.888138 6 C s
340 4.395997 11 C s 126 -3.684265 5 C s
282 3.427473 9 C s 68 -3.320113 3 C s
35 3.296397 2 C s 311 -3.275482 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777387D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.254748 1 O s 6 5.241696 1 O s
2 -4.393771 1 O s 39 3.328459 2 C s
14 -3.183124 1 O s 1 2.724638 1 O s
24 -2.654287 1 O dxx 27 -2.645709 1 O dyy
68 -2.639142 3 C s 29 -2.624167 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823212D+01
MO Center= 2.5D+00, -9.2D-01, 1.0D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036428 8 Br s 229 -16.000796 8 Br dxx
232 -15.995001 8 Br dyy 234 -15.994756 8 Br dzz
205 15.446890 8 Br s 208 13.258750 8 Br s
207 5.781454 8 Br s 238 -4.162584 8 Br dyy
240 -4.164093 8 Br dzz 235 -4.125843 8 Br dxx
center of mass
--------------
x = 0.28702503 y = -0.08574117 z = -0.00569388
moments of inertia (a.u.)
------------------
1872.408388269098 1097.690013189339 -140.188287193405
1097.690013189339 3430.350109557956 39.387404995923
-140.188287193405 39.387404995923 5290.874403556136
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.796489 -0.397961 -0.397961 -0.000567
1 0 1 0 0.603231 -1.206242 -1.206242 3.015714
1 0 0 1 -0.026679 1.019883 1.019883 -2.066446
2 2 0 0 -56.990859 -867.544778 -867.544778 1678.098698
2 1 1 0 -3.413213 258.511169 258.511169 -520.435551
2 1 0 1 0.164451 -33.882630 -33.882630 67.929711
2 0 2 0 -50.624546 -533.168864 -533.168864 1015.713182
2 0 1 1 0.005234 8.982675 8.982675 -17.960115
2 0 0 2 -64.569685 -33.736214 -33.736214 2.902744
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.847713 2.625453 -0.240091 -0.000296 0.001139 -0.000050
2 C -4.272991 2.836996 -0.168174 0.000213 0.001029 0.000087
3 C -3.057683 5.127572 -0.136600 -0.000053 -0.000046 -0.000041
4 C -0.400515 5.216125 -0.057759 -0.000156 -0.000160 -0.000005
5 C 1.009943 3.045706 -0.002572 -0.000413 0.000287 -0.000069
6 C -0.187866 0.652317 -0.037716 0.000642 0.000444 0.000101
7 C 1.124477 -1.693190 0.007391 0.000396 -0.000964 0.000040
8 Br 4.741107 -1.745484 0.193145 -0.000565 0.000105 0.000242
9 C -0.106182 -3.969358 -0.071447 -0.000014 -0.000104 -0.000033
10 C -2.764669 -4.036144 -0.184330 -0.000017 0.000171 0.000005
11 C -4.132256 -1.837674 -0.205676 0.000379 -0.000279 -0.000030
12 C -2.891585 0.526978 -0.135037 -0.000540 -0.000439 0.000076
13 H -7.593285 4.279887 -0.214161 0.000459 -0.001161 0.000202
14 H -4.143395 6.862370 -0.176576 -0.000111 -0.000024 -0.000075
15 H 0.532049 7.034653 -0.043425 0.000091 0.000184 -0.000144
16 H 3.044212 3.141529 0.059771 0.000011 -0.000001 -0.000077
17 H 0.962337 -5.707407 -0.045885 0.000125 -0.000040 -0.000106
18 H -3.714012 -5.844276 -0.252027 -0.000097 -0.000147 -0.000147
19 H -6.169541 -1.878683 -0.281973 -0.000055 0.000003 0.000024
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.27 | 438.15 |
----------------------------------------
| WALL | 0.27 | 438.52 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -3034.88539944 -5.6D-05 0.00124 0.00020 0.00638 0.02105 13208.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36760 -0.00016
2 Stretch 1 13 0.96038 -0.00124
3 Stretch 2 3 1.37226 -0.00028
4 Stretch 2 12 1.42442 0.00061
5 Stretch 3 4 1.40751 -0.00006
6 Stretch 3 14 1.08319 0.00004
7 Stretch 4 5 1.37006 0.00014
8 Stretch 4 15 1.08151 0.00020
9 Stretch 5 6 1.41641 0.00021
10 Stretch 5 16 1.07819 0.00001
11 Stretch 6 7 1.42246 0.00067
12 Stretch 6 12 1.43321 0.00008
13 Stretch 7 8 1.91656 -0.00055
14 Stretch 7 9 1.36991 -0.00002
15 Stretch 9 10 1.40852 0.00008
16 Stretch 9 17 1.07973 0.00010
17 Stretch 10 11 1.37015 0.00010
18 Stretch 10 18 1.08128 0.00018
19 Stretch 11 12 1.41359 0.00022
20 Stretch 11 19 1.07906 0.00005
21 Bend 1 2 3 122.65209 -0.00004
22 Bend 1 2 12 116.19157 -0.00014
23 Bend 2 1 13 109.52768 0.00005
24 Bend 2 3 4 119.86471 0.00000
25 Bend 2 3 14 119.98636 -0.00006
26 Bend 2 12 6 118.23205 -0.00019
27 Bend 2 12 11 121.39875 0.00028
28 Bend 3 2 12 121.15606 0.00017
29 Bend 3 4 5 121.12854 0.00008
30 Bend 3 4 15 119.05689 -0.00005
31 Bend 4 3 14 120.14879 0.00006
32 Bend 4 5 6 120.36645 0.00014
33 Bend 4 5 16 120.34114 -0.00007
34 Bend 5 4 15 119.81452 -0.00004
35 Bend 5 6 7 124.16191 0.00039
36 Bend 5 6 12 119.24811 -0.00022
37 Bend 6 5 16 119.29186 -0.00007
38 Bend 6 7 8 120.06470 -0.00013
39 Bend 6 7 9 122.31695 0.00006
40 Bend 6 12 11 120.36874 -0.00010
41 Bend 7 6 12 116.58948 -0.00018
42 Bend 7 9 10 119.87841 -0.00004
43 Bend 7 9 17 119.97557 -0.00002
44 Bend 8 7 9 117.61816 0.00007
45 Bend 9 10 11 120.43694 0.00008
46 Bend 9 10 18 119.18628 -0.00003
47 Bend 10 9 17 120.14600 0.00007
48 Bend 10 11 12 120.40358 0.00017
49 Bend 10 11 19 120.72660 -0.00008
50 Bend 11 10 18 120.37675 -0.00005
51 Bend 12 11 19 118.86958 -0.00009
52 Torsion 1 2 3 4 179.88873 -0.00002
53 Torsion 1 2 3 14 -0.24793 -0.00005
54 Torsion 1 2 12 6 -179.47151 0.00008
55 Torsion 1 2 12 11 0.77616 0.00010
56 Torsion 2 3 4 5 -0.23041 -0.00005
57 Torsion 2 3 4 15 179.68671 -0.00005
58 Torsion 2 12 6 5 -0.59589 -0.00007
59 Torsion 2 12 6 7 179.65028 -0.00006
60 Torsion 2 12 11 10 179.68532 -0.00003
61 Torsion 2 12 11 19 -0.13855 0.00001
62 Torsion 3 2 1 13 -1.62795 -0.00010
63 Torsion 3 2 12 6 0.71680 0.00009
64 Torsion 3 2 12 11 -179.03553 0.00010
65 Torsion 3 4 5 6 0.34121 0.00006
66 Torsion 3 4 5 16 -179.92990 0.00001
67 Torsion 4 3 2 12 -0.31196 -0.00003
68 Torsion 4 5 6 7 179.81612 -0.00002
69 Torsion 4 5 6 12 0.08216 0.00000
70 Torsion 5 4 3 14 179.90648 -0.00002
71 Torsion 5 6 7 8 1.27835 0.00015
72 Torsion 5 6 7 9 -178.88781 0.00013
73 Torsion 5 6 12 11 179.15910 -0.00009
74 Torsion 6 5 4 15 -179.57529 0.00006
75 Torsion 6 7 9 10 -0.44204 -0.00006
76 Torsion 6 7 9 17 179.59313 -0.00006
77 Torsion 6 12 11 10 -0.06178 -0.00002
78 Torsion 6 12 11 19 -179.88565 0.00002
79 Torsion 7 6 5 16 0.08440 0.00004
80 Torsion 7 6 12 11 -0.59473 -0.00007
81 Torsion 7 9 10 11 -0.26383 -0.00004
82 Torsion 7 9 10 18 179.79911 -0.00003
83 Torsion 8 7 6 12 -178.98123 0.00013
84 Torsion 8 7 9 10 179.39566 -0.00008
85 Torsion 8 7 9 17 -0.56916 -0.00009
86 Torsion 9 7 6 12 0.85261 0.00011
87 Torsion 9 10 11 12 0.50735 0.00008
88 Torsion 9 10 11 19 -179.67208 0.00003
89 Torsion 11 10 9 17 179.70093 -0.00003
90 Torsion 12 2 1 13 178.56345 -0.00010
91 Torsion 12 2 3 14 179.55138 -0.00006
92 Torsion 12 6 5 16 -179.64956 0.00005
93 Torsion 12 11 10 18 -179.55634 0.00006
94 Torsion 14 3 4 15 -0.17640 -0.00002
95 Torsion 15 4 5 16 0.15360 0.00001
96 Torsion 17 9 10 18 -0.23613 -0.00002
97 Torsion 18 10 11 19 0.26423 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41050E-07
Largest S eigenvalue : 9.83640E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.09D-07 3.91D-07 8.00D-07 1.84D-06 2.27D-06 3.30D-06 8.01D-06
8.39D-06 9.84D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 13210.2
Time prior to 1st pass: 13210.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8853989578 -3.94D+03 2.86D-05 1.14D-04 13418.8
d= 0,ls=0.0,diis 2 -3034.8854128241 -1.39D-05 5.51D-06 4.07D-06 13597.5
d= 0,ls=0.0,diis 3 -3034.8854122926 5.32D-07 3.37D-06 9.64D-06 13776.3
Total DFT energy = -3034.885412292599
One electron energy = -6000.261187546833
Coulomb energy = 2219.467550052032
Exchange-Corr. energy = -156.897390923045
Nuclear repulsion energy = 902.805616125247
Numeric. integr. density = 110.000009997659
Total iterative time = 566.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828846D+02
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251644D+01
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051406 8 Br s
209 -0.047518 8 Br s 229 0.026714 8 Br dxx
232 0.026675 8 Br dyy 234 0.026678 8 Br dzz
207 -0.025844 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633372D+01
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998330 8 Br px 213 0.050200 8 Br pz
212 -0.044223 8 Br py
Vector 4 Occ=2.000000D+00 E=-5.633027D+01
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.998817 8 Br pz 211 -0.050654 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633010D+01
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999226 8 Br py 211 0.043657 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917642D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040200 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025489D+01
MO Center= -2.3D+00, 1.5D+00, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452608 2 C s
39 0.045977 2 C s 35 0.039256 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023915D+01
MO Center= 6.0D-01, -8.9D-01, 2.1D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452532 7 C s
184 0.044291 7 C s 180 0.036491 7 C s
198 -0.029238 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020707D+01
MO Center= -1.0D-01, 3.5D-01, -2.1D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564812 6 C s 147 0.452113 6 C s
151 0.043519 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020124D+01
MO Center= -1.5D+00, 2.8D-01, -7.2D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564738 12 C s 361 0.452047 12 C s
365 0.042907 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019330D+01
MO Center= -6.2D-02, -2.1D+00, -3.8D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564034 9 C s 274 0.451818 9 C s
282 0.041507 9 C s 278 0.039607 9 C s
302 0.035365 10 C s 303 0.028422 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019034D+01
MO Center= -2.2D-01, 2.8D+00, -2.9D-02, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562334 4 C s 89 0.450534 4 C s
59 0.053259 3 C s 97 0.047198 4 C s
60 0.042756 3 C s 93 0.036451 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018925D+01
MO Center= -1.5D+00, -2.1D+00, -9.6D-02, r^2= 8.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555901 10 C s 303 0.445371 10 C s
331 0.095520 11 C s 332 0.076598 11 C s
311 0.050800 10 C s 307 0.036271 10 C s
273 -0.035206 9 C s 274 -0.028093 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018761D+01
MO Center= -1.6D+00, 2.7D+00, -7.1D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562593 3 C s 60 0.450609 3 C s
88 -0.053305 4 C s 89 -0.042618 4 C s
68 0.041859 3 C s 64 0.040730 3 C s
155 0.027018 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018721D+01
MO Center= -2.2D+00, -1.0D+00, -1.1D-01, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556910 11 C s 332 0.446010 11 C s
302 -0.095568 10 C s 303 -0.076470 10 C s
336 0.041033 11 C s 340 0.035492 11 C s
184 0.028170 7 C s
Vector 16 Occ=2.000000D+00 E=-1.018000D+01
MO Center= 5.3D-01, 1.6D+00, -7.5D-04, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564854 5 C s 118 0.452343 5 C s
122 0.043151 5 C s 126 0.031225 5 C s
184 0.030179 7 C s 39 0.029521 2 C s
157 0.028571 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701191D+00
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943135 8 Br s 208 0.063575 8 Br s
209 -0.025645 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530037D+00
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.028555 8 Br px 217 0.108296 8 Br px
210 -0.053104 8 Br s 216 0.051424 8 Br pz
189 0.044446 7 C px 215 -0.043908 8 Br py
256 -0.038449 8 Br fxyy 258 -0.038523 8 Br fxzz
253 -0.036267 8 Br fxxx 223 0.033974 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518902D+00
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006150 8 Br pz 219 0.065240 8 Br pz
214 -0.050807 8 Br px 222 0.035970 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.518498D+00
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013249 8 Br py 218 0.077404 8 Br py
214 0.042582 8 Br px 221 0.032170 8 Br py
259 -0.028189 8 Br fyyy 261 -0.028146 8 Br fyzz
254 -0.026710 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645008D+00
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.960262 8 Br dxx 234 -0.493092 8 Br dzz
232 -0.467607 8 Br dyy 231 0.145067 8 Br dxz
230 -0.113236 8 Br dxy 235 0.082653 8 Br dxx
240 -0.044801 8 Br dzz 238 -0.042629 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641841D+00
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.664592 8 Br dxz 237 0.143911 8 Br dxz
229 -0.083895 8 Br dxx 234 0.083208 8 Br dzz
233 -0.071887 8 Br dyz
Vector 23 Occ=2.000000D+00 E=-2.641542D+00
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.666906 8 Br dxy 236 0.144553 8 Br dxy
233 0.082454 8 Br dyz 232 -0.068599 8 Br dyy
229 0.064892 8 Br dxx 231 0.027394 8 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.632629D+00
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.841156 8 Br dyy 234 -0.825539 8 Br dzz
233 -0.125906 8 Br dyz 230 0.079096 8 Br dxy
231 0.075660 8 Br dxz 238 0.071922 8 Br dyy
240 -0.070428 8 Br dzz
Vector 25 Occ=2.000000D+00 E=-2.632628D+00
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.666935 8 Br dyz 239 0.142217 8 Br dyz
230 -0.077652 8 Br dxy 231 0.076631 8 Br dxz
232 0.065554 8 Br dyy 234 -0.060429 8 Br dzz
Vector 26 Occ=2.000000D+00 E=-1.082176D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506296 1 O s 10 0.357731 1 O s
2 -0.172270 1 O s 35 0.138938 2 C s
39 0.125960 2 C s 1 -0.111643 1 O s
155 0.101472 6 C s 40 0.088129 2 C px
389 0.088409 13 H s 68 -0.083083 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951336D-01
MO Center= -5.4D-01, -4.3D-02, -4.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236313 6 C s 365 0.205762 12 C s
180 0.199517 7 C s 278 0.153976 9 C s
336 0.141200 11 C s 122 0.133730 5 C s
307 0.130894 10 C s 207 0.114544 8 Br s
35 0.103333 2 C s 93 0.103698 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438533D-01
MO Center= -4.9D-01, 6.3D-01, -3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210049 4 C s 64 0.208241 3 C s
278 -0.183434 9 C s 180 -0.177280 7 C s
207 -0.171462 8 Br s 35 0.164318 2 C s
122 0.146773 5 C s 307 -0.134171 10 C s
209 -0.122697 8 Br s 68 0.087721 3 C s
Vector 29 Occ=2.000000D+00 E=-8.141943D-01
MO Center= 1.0D-01, -6.4D-01, -1.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360301 8 Br s 209 0.259544 8 Br s
336 -0.229185 11 C s 307 -0.176259 10 C s
365 -0.161212 12 C s 180 0.148390 7 C s
208 0.135181 8 Br s 122 0.125181 5 C s
340 -0.086024 11 C s 332 0.085122 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625252D-01
MO Center= -8.4D-01, 1.9D-01, -5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.226957 12 C s 278 -0.222129 9 C s
93 -0.205127 4 C s 307 -0.202515 10 C s
64 -0.181947 3 C s 151 0.161178 6 C s
207 0.103271 8 Br s 282 -0.085175 9 C s
361 -0.084198 12 C s 274 0.082781 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601373D-01
MO Center= -1.4D-01, 7.7D-01, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.321322 8 Br s 35 0.225711 2 C s
122 -0.220688 5 C s 209 0.220559 8 Br s
151 -0.210869 6 C s 64 0.174912 3 C s
208 0.126358 8 Br s 6 -0.104369 1 O s
126 -0.085285 5 C s 118 0.081657 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223087D-01
MO Center= -3.9D-01, -2.2D-01, -3.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265603 8 Br s 336 0.232065 11 C s
209 0.190012 8 Br s 180 -0.178283 7 C s
278 -0.168457 9 C s 122 0.157105 5 C s
35 -0.145804 2 C s 93 0.138723 4 C s
307 0.130869 10 C s 208 0.104788 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.527480D-01
MO Center= -1.3D+00, 7.6D-01, -6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211436 3 C s 278 -0.187300 9 C s
122 -0.157912 5 C s 35 -0.146805 2 C s
68 0.125734 3 C s 151 0.119332 6 C s
7 -0.113979 1 O px 37 0.111364 2 C py
336 0.108752 11 C s 8 0.094694 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359617D-01
MO Center= -8.3D-01, 3.5D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233250 4 C s 307 -0.230837 10 C s
35 -0.122026 2 C s 180 0.116879 7 C s
151 -0.114518 6 C s 365 0.113952 12 C s
122 -0.108533 5 C s 338 0.096861 11 C py
124 0.095159 5 C py 336 0.091399 11 C s
Vector 35 Occ=2.000000D+00 E=-6.060694D-01
MO Center= -1.4D+00, 3.7D-01, -6.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184144 7 C s 365 -0.182521 12 C s
7 0.170974 1 O px 207 -0.137560 8 Br s
152 0.134842 6 C px 336 0.132425 11 C s
11 0.127792 1 O px 3 0.117056 1 O px
36 -0.110234 2 C px 278 -0.097193 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593670D-01
MO Center= -1.2D+00, 5.3D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162819 11 C s 122 0.148534 5 C s
307 -0.137157 10 C s 93 -0.127595 4 C s
7 -0.120725 1 O px 8 0.110295 1 O py
182 -0.109458 7 C py 151 -0.107231 6 C s
279 0.104977 9 C px 390 0.093454 13 H s
Vector 37 Occ=2.000000D+00 E=-5.261793D-01
MO Center= -1.1D+00, 1.9D-01, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.122963 11 C px 65 0.117212 3 C px
367 0.114238 12 C py 450 0.101762 19 H s
94 -0.100994 4 C px 308 -0.098483 10 C px
180 0.097762 7 C s 207 -0.089979 8 Br s
420 -0.089861 16 H s 333 -0.089121 11 C px
Vector 38 Occ=2.000000D+00 E=-5.200876D-01
MO Center= -9.3D-01, 5.7D-01, -5.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153624 3 C py 280 -0.135610 9 C py
400 0.133829 14 H s 35 -0.127744 2 C s
124 -0.121029 5 C py 180 -0.119291 7 C s
430 0.111235 17 H s 62 0.110267 3 C py
338 0.110493 11 C py 64 0.107718 3 C s
Vector 39 Occ=2.000000D+00 E=-4.924279D-01
MO Center= -7.6D-01, 7.1D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140277 5 C px 7 -0.119050 1 O px
36 0.112862 2 C px 153 -0.113201 6 C py
309 -0.106038 10 C py 95 0.100846 4 C py
119 0.100835 5 C px 182 0.101213 7 C py
420 0.098520 16 H s 366 -0.096773 12 C px
Vector 40 Occ=2.000000D+00 E=-4.688732D-01
MO Center= -1.1D+00, 1.1D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140127 9 C px 308 -0.135001 10 C px
366 0.132917 12 C px 94 0.125900 4 C px
152 -0.125436 6 C px 65 -0.105393 3 C px
7 0.104079 1 O px 275 0.097986 9 C px
304 -0.093952 10 C px 430 0.094117 17 H s
Vector 41 Occ=2.000000D+00 E=-4.484577D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156182 7 C py 66 -0.139381 3 C py
280 -0.139158 9 C py 367 -0.121741 12 C py
37 0.116473 2 C py 338 0.113252 11 C py
178 0.111615 7 C py 400 -0.109824 14 H s
62 -0.098762 3 C py 276 -0.098550 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360585D-01
MO Center= -2.1D+00, 1.1D+00, -9.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239909 1 O pz 13 0.209513 1 O pz
38 0.194900 2 C pz 5 0.163991 1 O pz
368 0.135735 12 C pz 34 0.126628 2 C pz
42 0.107808 2 C pz 67 0.101741 3 C pz
154 0.100855 6 C pz 364 0.085909 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.283513D-01
MO Center= -5.5D-01, -5.0D-01, -3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191892 11 C px 181 0.174969 7 C px
220 -0.172321 8 Br px 217 -0.157129 8 Br px
450 -0.137147 19 H s 333 0.133327 11 C px
177 0.116032 7 C px 449 -0.115261 19 H s
184 0.106046 7 C s 207 -0.104637 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.219591D-01
MO Center= -8.9D-01, 8.1D-01, -5.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196224 4 C py 309 0.160045 10 C py
124 -0.154507 5 C py 91 0.138338 4 C py
410 0.121621 15 H s 99 0.118764 4 C py
305 0.112290 10 C py 120 -0.110723 5 C py
338 -0.106981 11 C py 409 0.107333 15 H s
Vector 45 Occ=2.000000D+00 E=-4.065970D-01
MO Center= -1.3D+00, 3.3D-01, -6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182015 1 O py 10 -0.161829 1 O s
12 0.144165 1 O py 123 -0.140668 5 C px
4 0.127875 1 O py 6 -0.124287 1 O s
280 0.120198 9 C py 430 -0.112836 17 H s
420 -0.100367 16 H s 119 -0.099250 5 C px
Vector 46 Occ=2.000000D+00 E=-3.928407D-01
MO Center= -9.7D-01, -9.6D-02, -5.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218881 1 O pz 13 0.193155 1 O pz
183 -0.175124 7 C pz 5 0.149564 1 O pz
154 -0.141623 6 C pz 281 -0.131161 9 C pz
179 -0.112167 7 C pz 187 -0.111508 7 C pz
219 -0.100562 8 Br pz 310 -0.098344 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.875988D-01
MO Center= -8.0D-01, 7.3D-01, -4.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.170919 4 C px 65 0.164979 3 C px
8 0.142645 1 O py 12 0.119293 1 O py
90 -0.118530 4 C px 61 0.116707 3 C px
123 0.113500 5 C px 220 0.112310 8 Br px
181 -0.108133 7 C px 7 0.106607 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596789D-01
MO Center= -7.9D-01, 3.0D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167530 2 C py 41 0.127082 2 C py
153 0.124933 6 C py 182 -0.123067 7 C py
338 0.123441 11 C py 367 -0.121666 12 C py
95 0.119464 4 C py 33 0.116087 2 C py
66 -0.113501 3 C py 124 -0.113073 5 C py
Vector 49 Occ=2.000000D+00 E=-3.509316D-01
MO Center= -5.5D-01, -1.9D-02, -3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150509 6 C px 366 -0.137589 12 C px
220 0.136350 8 Br px 337 0.126291 11 C px
217 0.122846 8 Br px 279 0.107632 9 C px
148 0.106663 6 C px 308 -0.105064 10 C px
450 -0.103073 19 H s 362 -0.096750 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392431D-01
MO Center= -7.5D-01, 1.1D+00, -4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192164 4 C pz 9 -0.167232 1 O pz
125 0.163217 5 C pz 13 -0.153853 1 O pz
67 0.141270 3 C pz 100 0.140060 4 C pz
92 0.124895 4 C pz 129 0.116376 5 C pz
281 -0.115318 9 C pz 5 -0.114672 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.215625D-01
MO Center= 3.0D-01, -8.1D-01, -1.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.296928 8 Br pz 222 0.228154 8 Br pz
339 -0.172580 11 C pz 225 0.167674 8 Br pz
310 -0.137718 10 C pz 343 -0.128529 11 C pz
368 -0.121453 12 C pz 335 -0.113138 11 C pz
314 -0.104382 10 C pz 183 0.103562 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927337D-01
MO Center= 2.3D+00, -8.7D-01, 8.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417189 8 Br py 221 0.342494 8 Br py
224 0.269818 8 Br py 215 -0.094971 8 Br py
186 -0.076250 7 C py 199 0.061062 7 C dxy
264 0.060533 8 Br fxxy 123 -0.058480 5 C px
269 0.058299 8 Br fyyy 279 0.058573 9 C px
Vector 53 Occ=2.000000D+00 E=-2.662001D-01
MO Center= -6.0D-02, 2.8D-01, -1.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.255420 8 Br pz 222 0.195192 8 Br pz
225 0.176384 8 Br pz 154 -0.173406 6 C pz
67 0.151676 3 C pz 9 -0.142895 1 O pz
13 -0.135709 1 O pz 158 -0.129589 6 C pz
71 0.125494 3 C pz 183 -0.114690 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639878D-01
MO Center= -6.9D-01, -3.0D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.209141 12 C pz 281 0.193019 9 C pz
372 -0.163410 12 C pz 285 0.161328 9 C pz
96 0.148956 4 C pz 310 0.136420 10 C pz
364 -0.136549 12 C pz 277 0.127619 9 C pz
154 -0.125966 6 C pz 100 0.121840 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.199433D-01
MO Center= -8.0D-01, 5.7D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180590 5 C pz 129 0.166738 5 C pz
38 -0.163806 2 C pz 183 -0.153523 7 C pz
42 -0.150019 2 C pz 339 0.140896 11 C pz
13 0.139254 1 O pz 9 0.137538 1 O pz
67 -0.133428 3 C pz 71 -0.129168 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.741264D-02
MO Center= -8.1D-01, 3.9D-02, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339805 7 C pz 347 0.310594 11 C pz
187 0.262212 7 C pz 343 0.246719 11 C pz
42 -0.243563 2 C pz 289 -0.209273 9 C pz
183 0.202387 7 C pz 129 -0.193691 5 C pz
339 0.188184 11 C pz 133 -0.186586 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.471238D-02
MO Center= -8.2D-01, 3.3D-01, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.419037 12 C pz 162 -0.378959 6 C pz
104 0.355019 4 C pz 75 -0.345181 3 C pz
318 -0.317135 10 C pz 289 0.296301 9 C pz
100 0.255298 4 C pz 314 -0.252403 10 C pz
158 -0.249411 6 C pz 372 0.243690 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.003352D-02
MO Center= -2.8D+00, 2.0D+00, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.673433 14 H s 74 -1.122338 3 C py
392 1.004160 13 H s 452 0.767275 19 H s
44 0.734163 2 C px 159 -0.700730 6 C s
160 0.703392 6 C px 374 -0.621512 12 C px
344 -0.605050 11 C s 43 -0.576473 2 C s
Vector 59 Occ=0.000000D+00 E=-1.375478D-02
MO Center= 1.2D+00, 1.2D-01, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.726489 8 Br s 189 -1.109038 7 C px
402 -1.105089 14 H s 226 -0.846840 8 Br px
422 -0.788431 16 H s 161 0.743265 6 C py
74 0.680215 3 C py 188 -0.668503 7 C s
375 0.600348 12 C py 442 0.603177 18 H s
Vector 60 Occ=0.000000D+00 E=-1.053128D-04
MO Center= -1.2D-01, -2.0D+00, -4.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.544325 7 C px 210 -3.052308 8 Br s
315 -2.474798 10 C s 442 2.391011 18 H s
432 2.164246 17 H s 287 -2.036804 9 C px
317 1.712946 10 C py 422 1.664443 16 H s
72 -1.497098 3 C s 188 1.307541 7 C s
Vector 61 Occ=0.000000D+00 E= 4.117025D-03
MO Center= -9.2D-01, 2.6D+00, -6.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.069319 15 H s 103 -1.885945 4 C py
402 1.471483 14 H s 452 -1.362799 19 H s
44 -1.319372 2 C px 375 -1.310825 12 C py
102 -1.301062 4 C px 442 -1.235104 18 H s
392 -1.004778 13 H s 161 -0.933630 6 C py
Vector 62 Occ=0.000000D+00 E= 1.581284D-02
MO Center= -6.6D-01, 5.7D-01, -4.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.755786 6 C pz 133 0.750654 5 C pz
191 0.639689 7 C pz 46 0.360546 2 C pz
42 0.345080 2 C pz 347 0.338681 11 C pz
104 -0.324932 4 C pz 289 -0.312125 9 C pz
129 0.281663 5 C pz 158 -0.250235 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.119521D-02
MO Center= -7.4D-01, -1.6D+00, -6.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.832441 17 H s 288 2.869451 9 C py
442 -2.725858 18 H s 210 -2.431762 8 Br s
287 -2.310957 9 C px 452 -2.245994 19 H s
412 -2.122149 15 H s 317 -2.097162 10 C py
189 2.070679 7 C px 101 1.923151 4 C s
Vector 64 Occ=0.000000D+00 E= 2.429664D-02
MO Center= -6.2D-01, 9.2D-01, -4.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.747880 16 H s 402 -3.689331 14 H s
131 -3.398831 5 C px 345 3.327515 11 C px
452 3.263971 19 H s 374 -2.281097 12 C px
74 2.180832 3 C py 442 -1.876670 18 H s
73 -1.864204 3 C px 432 -1.842622 17 H s
Vector 65 Occ=0.000000D+00 E= 4.062583D-02
MO Center= -5.9D-01, 1.1D+00, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.655035 14 H s 74 -2.667417 3 C py
101 2.378736 4 C s 210 2.271482 8 Br s
412 -1.857905 15 H s 392 -1.758038 13 H s
345 1.409088 11 C px 442 -1.408942 18 H s
44 -1.377857 2 C px 130 1.324832 5 C s
Vector 66 Occ=0.000000D+00 E= 4.232974D-02
MO Center= 2.4D-01, -2.9D-01, 8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.695638 12 C pz 162 -1.348490 6 C pz
191 1.214410 7 C pz 347 -1.087734 11 C pz
228 -0.999017 8 Br pz 46 -0.880945 2 C pz
289 -0.881005 9 C pz 219 0.524508 8 Br pz
225 0.464850 8 Br pz 318 0.425892 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.839983D-02
MO Center= -4.6D-01, -1.2D+00, -4.6D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.923900 19 H s 210 4.717205 8 Br s
442 4.421228 18 H s 189 -3.265580 7 C px
345 -3.218270 11 C px 130 -3.141488 5 C s
317 3.049966 10 C py 422 3.053072 16 H s
131 -2.899067 5 C px 315 2.688593 10 C s
Vector 68 Occ=0.000000D+00 E= 5.185139D-02
MO Center= 5.1D-01, 7.4D-01, 1.7D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.246937 15 H s 210 4.767543 8 Br s
402 -4.387668 14 H s 189 -4.289262 7 C px
432 3.850439 17 H s 103 -3.647073 4 C py
422 -3.481172 16 H s 442 -2.541362 18 H s
74 2.525474 3 C py 131 2.036850 5 C px
Vector 69 Occ=0.000000D+00 E= 6.322064D-02
MO Center= -1.0D-01, 6.2D-01, -3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.719514 12 C pz 228 1.240011 8 Br pz
347 -1.237525 11 C pz 46 -0.947717 2 C pz
75 -0.802993 3 C pz 318 0.751216 10 C pz
191 -0.713868 7 C pz 104 0.548215 4 C pz
219 -0.484601 8 Br pz 225 -0.472057 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.655150D-02
MO Center= -6.9D-01, 1.3D-01, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.428838 10 C pz 104 1.414047 4 C pz
289 -1.311711 9 C pz 191 1.295755 7 C pz
46 1.211547 2 C pz 75 -1.165627 3 C pz
376 -0.510699 12 C pz 228 -0.451466 8 Br pz
162 -0.408184 6 C pz 133 -0.342247 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.913541D-02
MO Center= -7.5D-01, 4.2D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.253116 6 C pz 376 -4.048211 12 C pz
191 -2.694248 7 C pz 46 2.540713 2 C pz
133 -1.851730 5 C pz 347 1.671228 11 C pz
75 -1.658960 3 C pz 289 1.580820 9 C pz
210 0.545002 8 Br s 104 0.438916 4 C pz
Vector 72 Occ=0.000000D+00 E= 7.317556D-02
MO Center= -2.1D-02, 3.2D-01, -2.9D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.261828 8 Br s 189 -5.738800 7 C px
44 4.276025 2 C px 188 -4.249920 7 C s
102 3.356333 4 C px 412 -2.999766 15 H s
373 -2.923510 12 C s 315 2.905799 10 C s
226 -2.749939 8 Br px 130 -2.623558 5 C s
Vector 73 Occ=0.000000D+00 E= 7.829299D-02
MO Center= 9.1D-02, -2.3D-01, -4.0D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.016942 10 C s 189 4.971834 7 C px
442 4.538581 18 H s 402 -4.015930 14 H s
317 3.775718 10 C py 412 3.710327 15 H s
188 3.480460 7 C s 287 -3.354018 9 C px
74 2.875145 3 C py 130 2.776777 5 C s
Vector 74 Occ=0.000000D+00 E= 8.639452D-02
MO Center= -4.5D-01, 6.5D-01, 2.5D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.285220 10 C s 210 -6.577625 8 Br s
101 -6.476077 4 C s 189 5.900738 7 C px
73 5.016305 3 C px 344 4.334181 11 C s
130 -4.052484 5 C s 422 -3.765898 16 H s
316 2.417834 10 C px 131 2.287544 5 C px
Vector 75 Occ=0.000000D+00 E= 9.057657D-02
MO Center= -2.0D+00, 1.6D+00, -5.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.501962 7 C px 160 -5.439959 6 C px
44 -5.377067 2 C px 374 4.906905 12 C px
210 -4.789258 8 Br s 402 -4.284252 14 H s
74 4.158388 3 C py 161 3.611618 6 C py
422 -3.251190 16 H s 344 3.088813 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003755D-01
MO Center= 2.6D-01, -1.7D-01, -8.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.886951 10 C s 210 -7.955945 8 Br s
130 -7.043733 5 C s 101 -6.468228 4 C s
102 5.005678 4 C px 422 4.817765 16 H s
344 4.157946 11 C s 412 -4.171459 15 H s
373 -3.910549 12 C s 72 3.658209 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041413D-01
MO Center= -3.5D-01, -7.9D-01, -4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.876473 12 C pz 162 3.581682 6 C pz
46 2.838845 2 C pz 347 2.078226 11 C pz
133 -2.067368 5 C pz 75 -1.541528 3 C pz
191 -1.545507 7 C pz 228 1.103879 8 Br pz
318 -1.093747 10 C pz 104 0.928039 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089654D-01
MO Center= -8.9D-01, 4.0D+00, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.547339 15 H s 402 5.735784 14 H s
103 -5.448257 4 C py 74 -4.245942 3 C py
375 -4.030457 12 C py 161 -3.729313 6 C py
102 -3.431390 4 C px 315 -3.158001 10 C s
44 -2.987703 2 C px 72 -2.997665 3 C s
Vector 79 Occ=0.000000D+00 E= 1.111138D-01
MO Center= -1.4D+00, -2.9D+00, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.760632 10 C s 189 8.379076 7 C px
317 6.947232 10 C py 442 6.913580 18 H s
287 -6.373485 9 C px 210 -5.685598 8 Br s
72 -4.767146 3 C s 432 4.570639 17 H s
344 -3.796965 11 C s 346 -3.256356 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114970D-01
MO Center= -2.6D-01, 5.2D-01, 2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 4.407587 10 C s 189 -2.973538 7 C px
287 2.854265 9 C px 72 2.403849 3 C s
162 -2.229766 6 C pz 210 2.107524 8 Br s
191 2.094683 7 C pz 133 1.909855 5 C pz
344 1.890524 11 C s 317 -1.754620 10 C py
Vector 81 Occ=0.000000D+00 E= 1.155939D-01
MO Center= -2.8D-01, 1.0D-01, -1.2D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.005349 10 C s 101 -14.377798 4 C s
130 -11.244492 5 C s 73 11.143659 3 C px
287 9.142102 9 C px 72 8.971961 3 C s
344 8.020612 11 C s 188 -7.739295 7 C s
210 7.770148 8 Br s 373 -6.916795 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245280D-01
MO Center= -7.5D-01, 2.5D-01, -2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.891617 12 C pz 104 1.767764 4 C pz
347 1.491984 11 C pz 191 -1.290925 7 C pz
133 -0.782617 5 C pz 75 -0.678784 3 C pz
162 0.671747 6 C pz 228 0.482446 8 Br pz
374 0.357109 12 C px 318 0.342884 10 C pz
Vector 83 Occ=0.000000D+00 E= 1.302240D-01
MO Center= -1.6D+00, -1.5D+00, -9.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.053458 17 H s 288 9.213618 9 C py
345 -9.058634 11 C px 452 -8.693403 19 H s
103 5.168593 4 C py 161 4.851843 6 C py
287 -4.213956 9 C px 131 4.074863 5 C px
412 -3.509867 15 H s 130 3.478573 5 C s
Vector 84 Occ=0.000000D+00 E= 1.322072D-01
MO Center= -6.6D-01, 3.5D-01, -7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.495346 4 C pz 75 -2.981850 3 C pz
318 -2.976169 10 C pz 162 2.913375 6 C pz
133 -2.809737 5 C pz 289 2.261375 9 C pz
376 -2.113850 12 C pz 345 -2.095432 11 C px
347 2.043166 11 C pz 46 1.713515 2 C pz
Vector 85 Occ=0.000000D+00 E= 1.349210D-01
MO Center= -7.5D-01, -9.2D-01, -5.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.556561 7 C px 210 -5.436127 8 Br s
345 -5.447261 11 C px 374 5.373782 12 C px
160 -4.754504 6 C px 316 4.743242 10 C px
344 4.692853 11 C s 44 -4.223758 2 C px
402 4.105227 14 H s 287 -3.829498 9 C px
Vector 86 Occ=0.000000D+00 E= 1.371217D-01
MO Center= 1.2D-01, 2.2D+00, -3.5D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.237067 16 H s 74 7.992846 3 C py
402 -7.320666 14 H s 131 -6.673295 5 C px
189 -5.253683 7 C px 130 -4.705938 5 C s
374 -4.464530 12 C px 103 -3.992198 4 C py
210 3.663599 8 Br s 45 -3.342733 2 C py
Vector 87 Occ=0.000000D+00 E= 1.505608D-01
MO Center= -1.2D+00, 5.3D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.499663 2 C pz 376 -4.413874 12 C pz
75 -2.912372 3 C pz 289 2.469932 9 C pz
191 -1.876642 7 C pz 162 1.252966 6 C pz
318 -1.141656 10 C pz 133 1.054422 5 C pz
44 -0.897779 2 C px 347 0.798291 11 C pz
Vector 88 Occ=0.000000D+00 E= 1.518869D-01
MO Center= -1.1D+00, 1.1D+00, -8.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.843252 8 Br s 44 4.121556 2 C px
432 4.105449 17 H s 412 3.479425 15 H s
73 -3.223367 3 C px 422 -3.145787 16 H s
402 -2.815581 14 H s 103 -2.419009 4 C py
374 -2.360488 12 C px 288 2.214262 9 C py
Vector 89 Occ=0.000000D+00 E= 1.535580D-01
MO Center= 1.2D-01, 1.3D+00, 6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.607313 10 C s 412 -6.451949 15 H s
130 -5.823394 5 C s 422 5.717969 16 H s
103 5.131149 4 C py 131 -5.027620 5 C px
102 4.769806 4 C px 344 3.686860 11 C s
101 -3.351813 4 C s 72 3.186858 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589089D-01
MO Center= -9.6D-01, -8.7D-01, -8.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.305924 5 C s 315 -10.195592 10 C s
442 -9.960167 18 H s 101 9.143043 4 C s
317 -9.172775 10 C py 432 7.712321 17 H s
422 -7.591483 16 H s 102 -7.542319 4 C px
287 -7.461055 9 C px 452 6.470937 19 H s
Vector 91 Occ=0.000000D+00 E= 1.697920D-01
MO Center= -6.7D-01, 1.2D+00, -3.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.066964 4 C s 422 10.594813 16 H s
103 9.291686 4 C py 131 -8.783356 5 C px
412 -8.409222 15 H s 315 -7.965248 10 C s
345 7.538085 11 C px 72 -7.375029 3 C s
74 -7.399637 3 C py 344 -6.618057 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738173D-01
MO Center= -8.4D-01, -5.2D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.055626 11 C pz 376 -3.628275 12 C pz
191 2.918965 7 C pz 210 2.895347 8 Br s
318 -2.579191 10 C pz 189 -1.622697 7 C px
75 1.356901 3 C pz 374 -1.030656 12 C px
131 -0.985312 5 C px 44 0.950741 2 C px
Vector 93 Occ=0.000000D+00 E= 1.765467D-01
MO Center= -7.0D-02, -1.0D+00, 1.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.960777 8 Br s 317 5.099771 10 C py
189 -4.991974 7 C px 288 -4.300161 9 C py
442 3.991835 18 H s 452 -3.994511 19 H s
374 -3.921474 12 C px 345 -3.619338 11 C px
287 -3.380005 9 C px 188 -3.245621 7 C s
Vector 94 Occ=0.000000D+00 E= 1.851009D-01
MO Center= -4.7D-01, 5.1D-01, -8.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.322351 10 C s 101 -14.760393 4 C s
72 12.446756 3 C s 130 -12.307955 5 C s
287 10.532274 9 C px 373 -9.255020 12 C s
73 8.681918 3 C px 188 -8.655444 7 C s
102 8.271623 4 C px 344 7.808261 11 C s
Vector 95 Occ=0.000000D+00 E= 1.862865D-01
MO Center= -9.2D-01, -4.0D-01, -5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.871983 10 C s 288 10.170657 9 C py
161 9.812543 6 C py 346 9.278710 11 C py
188 -9.035227 7 C s 74 -8.394047 3 C py
375 -8.198227 12 C py 317 -8.052399 10 C py
103 7.655002 4 C py 45 7.008440 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930628D-01
MO Center= -1.7D-01, 6.7D-01, -1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.168942 4 C pz 75 4.002098 3 C pz
133 4.010887 5 C pz 46 -3.622510 2 C pz
289 2.828579 9 C pz 315 -2.782701 10 C s
318 -2.637188 10 C pz 162 -2.564329 6 C pz
210 -2.379583 8 Br s 189 2.280462 7 C px
Vector 97 Occ=0.000000D+00 E= 1.944786D-01
MO Center= -6.6D-01, 9.0D-01, 3.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.164409 8 Br s 189 14.733404 7 C px
44 -11.551723 2 C px 188 7.351310 7 C s
72 -6.884293 3 C s 374 6.149897 12 C px
102 -6.014621 4 C px 130 5.717248 5 C s
74 -5.556226 3 C py 315 -5.536296 10 C s
Vector 98 Occ=0.000000D+00 E= 2.021369D-01
MO Center= -8.5D-01, -5.4D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.802128 7 C pz 289 -4.911500 9 C pz
318 4.290806 10 C pz 46 4.065197 2 C pz
75 -3.049110 3 C pz 347 -2.927067 11 C pz
104 2.659996 4 C pz 133 -2.287046 5 C pz
376 -2.215346 12 C pz 189 0.865337 7 C px
Vector 99 Occ=0.000000D+00 E= 2.087835D-01
MO Center= 3.3D-01, -1.3D-01, 4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.096127 7 C px 315 -13.888461 10 C s
210 -13.442487 8 Br s 188 10.082498 7 C s
130 9.369428 5 C s 373 9.134561 12 C s
72 -8.430184 3 C s 102 -8.255330 4 C px
287 -7.991352 9 C px 101 7.246576 4 C s
Vector 100 Occ=0.000000D+00 E= 2.201802D-01
MO Center= -1.9D-01, 7.4D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 11.436606 8 Br s 189 -7.046807 7 C px
162 -6.596671 6 C pz 161 -5.398182 6 C py
73 5.191084 3 C px 44 -5.057981 2 C px
376 4.861145 12 C pz 103 -4.797490 4 C py
317 4.189574 10 C py 132 4.162019 5 C py
Vector 101 Occ=0.000000D+00 E= 2.210887D-01
MO Center= 7.0D-01, 2.1D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 16.166775 6 C pz 376 -11.662681 12 C pz
191 -9.358550 7 C pz 133 -7.508926 5 C pz
210 4.520318 8 Br s 347 4.498045 11 C pz
289 4.419730 9 C pz 104 3.946190 4 C pz
46 3.684573 2 C pz 318 -3.047240 10 C pz
Vector 102 Occ=0.000000D+00 E= 2.249715D-01
MO Center= 9.0D-02, 2.5D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.717766 10 C s 101 -22.127858 4 C s
130 -19.768461 5 C s 72 16.482911 3 C s
344 16.533729 11 C s 287 12.998136 9 C px
190 10.276809 7 C py 73 10.136005 3 C px
346 9.863156 11 C py 373 -9.610705 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267924D-01
MO Center= 1.7D-01, 2.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.966065 6 C pz 376 -8.853102 12 C pz
191 -6.203119 7 C pz 315 4.680664 10 C s
347 3.739889 11 C pz 101 -3.283128 4 C s
130 -2.859369 5 C s 72 2.324646 3 C s
289 2.190077 9 C pz 46 2.155529 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.324906D-01
MO Center= -4.5D-01, 3.6D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.076066 10 C s 101 -26.546346 4 C s
130 -22.974767 5 C s 72 19.205748 3 C s
190 14.872906 7 C py 344 14.911612 11 C s
73 13.517463 3 C px 373 -13.452732 12 C s
287 13.181560 9 C px 188 -11.542385 7 C s
Vector 105 Occ=0.000000D+00 E= 2.371059D-01
MO Center= -3.6D-01, 6.6D-02, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.467195 10 C s 374 9.669119 12 C px
101 -8.885011 4 C s 160 -8.135131 6 C px
344 7.508978 11 C s 131 6.620782 5 C px
73 6.507901 3 C px 189 6.265588 7 C px
159 5.521709 6 C s 287 4.802465 9 C px
Vector 106 Occ=0.000000D+00 E= 2.422941D-01
MO Center= -6.3D-01, 8.0D-01, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.349190 10 C s 101 17.130634 4 C s
189 -14.750377 7 C px 130 12.733249 5 C s
210 9.125737 8 Br s 344 -8.813942 11 C s
375 -8.791907 12 C py 72 -6.516017 3 C s
316 -6.360089 10 C px 73 -6.002857 3 C px
Vector 107 Occ=0.000000D+00 E= 2.448973D-01
MO Center= -1.2D+00, -6.0D-01, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.505671 7 C px 315 -8.015121 10 C s
317 7.832979 10 C py 375 7.504733 12 C py
287 -6.820050 9 C px 346 -5.913387 11 C py
345 5.747731 11 C px 210 -5.370056 8 Br s
422 -5.312729 16 H s 130 4.944626 5 C s
Vector 108 Occ=0.000000D+00 E= 2.580803D-01
MO Center= -9.4D-01, 6.1D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 23.710774 10 C s 101 -15.460133 4 C s
161 13.845711 6 C py 188 -10.055062 7 C s
130 -9.888546 5 C s 72 9.826593 3 C s
288 9.284659 9 C py 344 9.269086 11 C s
373 -7.961068 12 C s 287 7.039858 9 C px
Vector 109 Occ=0.000000D+00 E= 2.616262D-01
MO Center= -6.4D-01, 3.6D-01, -6.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.692322 10 C s 189 -16.717159 7 C px
130 -15.865805 5 C s 72 14.463620 3 C s
287 14.074373 9 C px 101 -13.906603 4 C s
160 12.308286 6 C px 373 -11.989390 12 C s
73 9.856210 3 C px 374 -9.639286 12 C px
Vector 110 Occ=0.000000D+00 E= 2.637553D-01
MO Center= 5.2D-01, -9.6D-02, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.652294 10 C s 130 -9.254657 5 C s
189 -9.298272 7 C px 72 8.086915 3 C s
160 8.003181 6 C px 287 7.980253 9 C px
101 -7.466226 4 C s 373 -6.688143 12 C s
374 -6.471262 12 C px 73 5.866151 3 C px
Vector 111 Occ=0.000000D+00 E= 2.771729D-01
MO Center= -2.6D-01, -1.5D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.351855 10 C s 344 15.810336 11 C s
101 -15.081955 4 C s 161 14.984858 6 C py
287 12.617245 9 C px 45 12.052331 2 C py
346 11.466299 11 C py 73 10.981754 3 C px
188 -10.937297 7 C s 131 10.878025 5 C px
Vector 112 Occ=0.000000D+00 E= 2.824526D-01
MO Center= -1.7D+00, 7.6D-01, -9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.821406 2 C pz 376 -6.665859 12 C pz
75 -3.162138 3 C pz 17 -2.454199 1 O pz
347 2.292029 11 C pz 374 2.033952 12 C px
162 2.004203 6 C pz 44 -1.939653 2 C px
73 1.741754 3 C px 160 -1.699118 6 C px
Vector 113 Occ=0.000000D+00 E= 2.837400D-01
MO Center= -1.4D+00, 8.4D-01, -2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -9.987467 12 C px 44 9.357250 2 C px
189 -9.061768 7 C px 160 8.936247 6 C px
73 -8.354556 3 C px 39 5.773785 2 C s
101 5.584437 4 C s 315 -4.619923 10 C s
132 -4.185441 5 C py 286 4.101814 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915371D-01
MO Center= -1.3D+00, -6.7D-02, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.199303 4 C s 315 -16.413101 10 C s
130 11.611818 5 C s 344 -10.889520 11 C s
189 -10.793896 7 C px 74 -10.165565 3 C py
103 10.028894 4 C py 72 -9.550002 3 C s
316 -8.570440 10 C px 73 -7.547604 3 C px
Vector 115 Occ=0.000000D+00 E= 2.977981D-01
MO Center= -4.0D-01, 7.7D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.455234 10 C s 101 -15.487636 4 C s
130 -15.182524 5 C s 375 10.273418 12 C py
102 10.185394 4 C px 73 8.791696 3 C px
344 8.768441 11 C s 190 8.549877 7 C py
72 7.178596 3 C s 374 7.204727 12 C px
Vector 116 Occ=0.000000D+00 E= 3.029460D-01
MO Center= -4.1D-01, -1.2D-01, -3.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.187852 2 C px 375 9.651229 12 C py
189 -9.548158 7 C px 345 -8.235172 11 C px
160 8.168705 6 C px 374 -8.100030 12 C px
102 7.929746 4 C px 315 7.902274 10 C s
103 7.696793 4 C py 130 -7.502554 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152544D-01
MO Center= 2.8D-01, 6.5D-01, -1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.480586 10 C s 130 -13.605859 5 C s
287 12.883082 9 C px 72 11.530311 3 C s
373 -10.467915 12 C s 102 10.224941 4 C px
188 -10.231315 7 C s 103 9.638580 4 C py
101 -9.465710 4 C s 210 9.345974 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.153150D-01
MO Center= -6.1D-01, -1.8D-02, -3.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.198430 10 C s 130 -16.408029 5 C s
101 -14.449131 4 C s 287 13.718980 9 C px
72 13.189857 3 C s 131 -12.403573 5 C px
102 12.220066 4 C px 375 10.926423 12 C py
74 10.543859 3 C py 190 10.116869 7 C py
Vector 119 Occ=0.000000D+00 E= 3.242746D-01
MO Center= -1.5D+00, -6.3D-01, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.405208 10 C s 101 -18.159367 4 C s
130 -15.516374 5 C s 317 14.918655 10 C py
73 14.607759 3 C px 344 14.634339 11 C s
316 13.202125 10 C px 442 11.713848 18 H s
374 10.457763 12 C px 45 10.200863 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266258D-01
MO Center= -1.2D+00, 2.4D-02, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.877328 4 C s 210 -8.899671 8 Br s
14 -7.632276 1 O s 103 7.554945 4 C py
130 7.415674 5 C s 317 -6.991220 10 C py
72 -6.648277 3 C s 190 -6.635983 7 C py
74 -6.382337 3 C py 288 6.068334 9 C py
Vector 121 Occ=0.000000D+00 E= 3.290893D-01
MO Center= 1.2D+00, -6.5D-01, 9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.256541 8 Br pz 191 3.996092 7 C pz
219 -2.986643 8 Br pz 101 -2.868832 4 C s
46 2.677911 2 C pz 315 2.445142 10 C s
130 -2.432620 5 C s 162 -2.335282 6 C pz
317 2.204994 10 C py 272 2.159620 8 Br fzzz
Vector 122 Occ=0.000000D+00 E= 3.398652D-01
MO Center= -1.3D-01, 6.7D-01, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.921168 6 C py 190 -8.909318 7 C py
103 8.079966 4 C py 288 7.851149 9 C py
130 6.811287 5 C s 101 6.487806 4 C s
132 -6.409696 5 C py 282 -6.375976 9 C s
72 -5.932881 3 C s 432 5.384414 17 H s
Vector 123 Occ=0.000000D+00 E= 3.486276D-01
MO Center= 4.8D-01, -4.3D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.795972 7 C px 374 7.558144 12 C px
160 -7.510935 6 C px 184 -5.923649 7 C s
344 5.053163 11 C s 159 4.704211 6 C s
188 4.640512 7 C s 210 -4.529286 8 Br s
14 -4.395324 1 O s 44 -4.390942 2 C px
Vector 124 Occ=0.000000D+00 E= 3.614272D-01
MO Center= -2.3D-01, 4.8D-01, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.431022 7 C px 317 8.574665 10 C py
375 8.556995 12 C py 14 -7.825443 1 O s
188 7.576153 7 C s 346 -7.440343 11 C py
422 -7.339295 16 H s 126 7.152813 5 C s
131 6.766657 5 C px 160 -6.725189 6 C px
Vector 125 Occ=0.000000D+00 E= 3.652654D-01
MO Center= -6.6D-01, 2.2D-01, -4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.394671 10 C s 131 -6.443902 5 C px
422 6.227779 16 H s 374 5.453459 12 C px
375 -5.430688 12 C py 344 5.241882 11 C s
45 4.812079 2 C py 161 4.809837 6 C py
44 -4.567008 2 C px 189 4.194154 7 C px
Vector 126 Occ=0.000000D+00 E= 3.781676D-01
MO Center= -1.1D+00, 3.5D-01, -7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.530919 8 Br s 189 14.342434 7 C px
103 10.929138 4 C py 14 9.799719 1 O s
101 9.510960 4 C s 375 -9.373548 12 C py
315 -8.083781 10 C s 130 7.734444 5 C s
44 7.541623 2 C px 345 7.566396 11 C px
Vector 127 Occ=0.000000D+00 E= 3.938671D-01
MO Center= -7.2D-01, -2.9D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.147793 7 C px 210 -19.761735 8 Br s
374 10.358777 12 C px 44 -9.749013 2 C px
160 -8.658239 6 C px 188 8.296948 7 C s
102 -7.497890 4 C px 72 -7.088742 3 C s
311 -6.842745 10 C s 16 -5.550148 1 O py
Vector 128 Occ=0.000000D+00 E= 4.099472D-01
MO Center= -4.9D-01, 5.1D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.101899 7 C px 44 -8.873262 2 C px
210 -7.971719 8 Br s 374 7.754433 12 C px
160 -7.557650 6 C px 14 -5.535124 1 O s
373 4.349029 12 C s 188 4.085711 7 C s
159 3.800847 6 C s 131 3.589159 5 C px
Vector 129 Occ=0.000000D+00 E= 4.250371D-01
MO Center= -6.3D-01, -6.2D-01, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.399199 12 C px 155 7.691495 6 C s
160 7.504497 6 C px 131 -6.023043 5 C px
369 5.841440 12 C s 344 -5.807767 11 C s
14 -5.469399 1 O s 345 5.164024 11 C px
375 4.721335 12 C py 422 4.289479 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306463D-01
MO Center= -7.2D-01, 1.0D+00, -4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.107314 10 C s 101 -13.087671 4 C s
130 -9.573579 5 C s 72 8.788091 3 C s
375 8.690054 12 C py 344 8.484204 11 C s
155 -7.241297 6 C s 102 6.606750 4 C px
316 6.532081 10 C px 190 6.481235 7 C py
Vector 131 Occ=0.000000D+00 E= 4.338989D-01
MO Center= -6.8D-01, -2.0D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.963553 8 Br s 288 -6.624214 9 C py
315 -6.029449 10 C s 14 -5.148911 1 O s
97 5.106322 4 C s 189 -4.787320 7 C px
391 4.778204 13 H s 161 -4.602802 6 C py
282 4.624767 9 C s 346 -4.167532 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480187D-01
MO Center= -9.5D-02, 5.9D-01, -6.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.766045 8 Br s 189 -13.903232 7 C px
188 -8.192483 7 C s 155 6.935560 6 C s
374 -6.270442 12 C px 72 5.716972 3 C s
373 -5.624568 12 C s 315 5.448934 10 C s
44 4.935001 2 C px 68 -4.900877 3 C s
Vector 133 Occ=0.000000D+00 E= 4.646537D-01
MO Center= -9.0D-01, 9.0D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.104896 2 C px 39 -7.684331 2 C s
14 6.587445 1 O s 315 -5.381998 10 C s
73 -5.246497 3 C px 184 5.144859 7 C s
131 -4.962751 5 C px 374 -4.757625 12 C px
189 4.701207 7 C px 287 -4.202276 9 C px
Vector 134 Occ=0.000000D+00 E= 4.722754D-01
MO Center= -3.9D-01, 5.3D-01, -7.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 3.122005 12 C s 160 3.104656 6 C px
191 -2.748568 7 C pz 162 2.716399 6 C pz
374 -2.442338 12 C px 189 -1.923839 7 C px
223 1.679029 8 Br px 210 -1.649940 8 Br s
14 -1.561897 1 O s 131 -1.562956 5 C px
Vector 135 Occ=0.000000D+00 E= 4.741288D-01
MO Center= -5.2D-01, -3.0D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.399810 12 C s 160 8.550094 6 C px
189 -6.056727 7 C px 287 5.274361 9 C px
374 -5.215262 12 C px 282 -5.069936 9 C s
68 4.887273 3 C s 131 -4.728612 5 C px
14 -4.625213 1 O s 315 4.394335 10 C s
Vector 136 Occ=0.000000D+00 E= 4.753839D-01
MO Center= -1.1D+00, 1.2D-01, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.783076 10 C s 344 7.339694 11 C s
374 7.144860 12 C px 101 -6.952159 4 C s
155 -6.154711 6 C s 73 5.904053 3 C px
161 5.737136 6 C py 160 -5.550814 6 C px
130 -4.979800 5 C s 45 4.864847 2 C py
Vector 137 Occ=0.000000D+00 E= 4.852859D-01
MO Center= -7.7D-01, 1.1D+00, -5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.350438 10 C s 130 -9.821417 5 C s
160 9.612019 6 C px 72 9.111153 3 C s
44 8.279282 2 C px 101 -7.708306 4 C s
287 7.436130 9 C px 374 -7.452353 12 C px
210 -6.987454 8 Br s 190 6.216128 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913070D-01
MO Center= -1.1D-01, -3.1D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.461409 7 C px 210 -17.267486 8 Br s
344 6.341522 11 C s 188 6.091998 7 C s
422 -5.958768 16 H s 282 5.584200 9 C s
160 -5.396049 6 C px 223 5.146263 8 Br px
288 5.132346 9 C py 340 -5.013866 11 C s
Vector 139 Occ=0.000000D+00 E= 4.978726D-01
MO Center= -1.1D+00, 4.0D-02, -8.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.798956 11 C s 39 -6.000789 2 C s
184 -5.413922 7 C s 126 5.349492 5 C s
311 -4.679987 10 C s 101 3.404327 4 C s
103 3.393345 4 C py 282 3.389550 9 C s
315 -3.395575 10 C s 313 -3.369194 10 C py
Vector 140 Occ=0.000000D+00 E= 4.992295D-01
MO Center= -1.0D+00, 8.0D-02, -1.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.357818 11 C s 39 -2.637199 2 C s
315 -2.531690 10 C s 311 -2.247778 10 C s
126 2.211689 5 C s 101 2.091218 4 C s
287 -1.824562 9 C px 184 -1.748236 7 C s
72 -1.709573 3 C s 74 -1.708117 3 C py
Vector 141 Occ=0.000000D+00 E= 5.051798D-01
MO Center= -5.7D-01, 1.3D+00, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.239804 5 C s 315 -8.507047 10 C s
97 -5.872021 4 C s 184 -5.657141 7 C s
101 5.282200 4 C s 161 -5.068482 6 C py
422 5.083767 16 H s 14 -4.940803 1 O s
103 4.527808 4 C py 288 -4.175560 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252101D-01
MO Center= -1.2D+00, 2.0D+00, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.983641 3 C pz 191 0.826913 7 C pz
75 -0.763331 3 C pz 162 -0.726777 6 C pz
100 0.636539 4 C pz 67 -0.598168 3 C pz
376 -0.509134 12 C pz 42 0.467276 2 C pz
46 0.458110 2 C pz 315 -0.460173 10 C s
Vector 143 Occ=0.000000D+00 E= 5.319879D-01
MO Center= -6.3D-01, -1.6D+00, -5.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.683435 12 C pz 162 -1.311319 6 C pz
46 -1.237905 2 C pz 315 0.952678 10 C s
314 -0.907805 10 C pz 285 -0.877080 9 C pz
318 0.822966 10 C pz 347 -0.769354 11 C pz
75 0.756874 3 C pz 191 0.676630 7 C pz
Vector 144 Occ=0.000000D+00 E= 5.366690D-01
MO Center= -1.2D+00, 3.0D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.529156 10 C s 282 -7.183735 9 C s
126 -6.736413 5 C s 97 6.577362 4 C s
157 5.429468 6 C py 371 -5.425421 12 C py
422 -5.184558 16 H s 131 4.971395 5 C px
68 -4.735515 3 C s 184 4.452018 7 C s
Vector 145 Occ=0.000000D+00 E= 5.434508D-01
MO Center= -1.4D+00, 3.5D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.287841 10 C s 101 -14.131002 4 C s
130 -12.954499 5 C s 72 9.056959 3 C s
73 8.210285 3 C px 340 8.132164 11 C s
311 -7.941222 10 C s 373 -7.694496 12 C s
287 6.691477 9 C px 344 6.647965 11 C s
Vector 146 Occ=0.000000D+00 E= 5.444090D-01
MO Center= -7.8D-01, 7.9D-02, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.725204 10 C s 101 -5.188288 4 C s
130 -5.105450 5 C s 311 -3.985519 10 C s
340 3.868899 11 C s 72 3.376241 3 C s
73 3.251360 3 C px 373 -3.152289 12 C s
282 2.741478 9 C s 188 -2.686920 7 C s
Vector 147 Occ=0.000000D+00 E= 5.555469D-01
MO Center= -9.2D-01, 3.9D-01, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.456567 10 C s 39 6.795394 2 C s
156 6.218219 6 C px 370 6.198845 12 C px
210 5.403824 8 Br s 186 -5.042998 7 C py
41 -4.927446 2 C py 101 -4.931890 4 C s
130 -4.860924 5 C s 282 -4.392664 9 C s
Vector 148 Occ=0.000000D+00 E= 5.629412D-01
MO Center= -8.6D-01, 9.2D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.781488 7 C px 97 -9.427719 4 C s
68 9.116748 3 C s 340 8.921166 11 C s
160 8.798869 6 C px 374 -8.196744 12 C px
126 7.174428 5 C s 344 -5.678664 11 C s
131 -5.447295 5 C px 210 4.724372 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.652945D-01
MO Center= -7.4D-01, 1.5D+00, 3.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.146115 12 C pz 162 3.946632 6 C pz
191 -2.794673 7 C pz 46 2.331256 2 C pz
68 2.236331 3 C s 189 -2.065989 7 C px
374 -2.074340 12 C px 75 -2.034167 3 C pz
160 2.037243 6 C px 97 -1.861473 4 C s
Vector 150 Occ=0.000000D+00 E= 5.867545D-01
MO Center= -6.9D-01, -5.0D-01, -7.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -3.453366 10 C s 39 3.410777 2 C s
191 -2.085415 7 C pz 101 2.072230 4 C s
344 -1.968551 11 C s 289 1.772386 9 C pz
130 1.737878 5 C s 189 -1.732197 7 C px
162 1.658721 6 C pz 184 1.644772 7 C s
Vector 151 Occ=0.000000D+00 E= 5.903774D-01
MO Center= -5.5D-01, 1.8D-01, -4.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.337040 10 C s 189 11.103437 7 C px
344 9.211556 11 C s 374 8.332003 12 C px
101 -8.172998 4 C s 39 -8.119639 2 C s
160 -6.917591 6 C px 210 -6.597585 8 Br s
161 6.362338 6 C py 14 6.020028 1 O s
Vector 152 Occ=0.000000D+00 E= 5.951987D-01
MO Center= -6.8D-01, 5.3D-01, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -1.988360 10 C s 101 1.963485 4 C s
376 -1.865706 12 C pz 374 -1.647043 12 C px
162 1.486791 6 C pz 160 1.337234 6 C px
344 -1.331225 11 C s 46 1.313740 2 C pz
130 1.136744 5 C s 191 -1.105450 7 C pz
Vector 153 Occ=0.000000D+00 E= 5.979814D-01
MO Center= -7.7D-01, 3.7D-01, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.647733 4 C s 315 -6.344057 10 C s
130 5.875297 5 C s 210 -5.592732 8 Br s
374 -5.349161 12 C px 73 -5.228893 3 C px
68 -5.193071 3 C s 282 -5.143886 9 C s
157 -5.102387 6 C py 44 4.949423 2 C px
Vector 154 Occ=0.000000D+00 E= 6.104158D-01
MO Center= 2.2D-01, -4.2D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.045332 7 C s 39 8.157239 2 C s
189 8.151264 7 C px 210 -7.888375 8 Br s
223 6.952815 8 Br px 315 -6.636968 10 C s
311 -5.888126 10 C s 287 -5.572215 9 C px
317 5.368671 10 C py 72 -4.499081 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157586D-01
MO Center= -5.3D-01, -1.1D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.910209 6 C pz 376 -2.606715 12 C pz
191 -1.903576 7 C pz 133 -1.865795 5 C pz
314 -1.300402 10 C pz 249 -1.102478 8 Br dxz
42 1.048053 2 C pz 71 -0.994066 3 C pz
343 0.943394 11 C pz 267 0.913100 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.257264D-01
MO Center= 6.3D-01, -3.8D-01, 4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.439857 8 Br dxz 191 2.089348 7 C pz
243 -1.374855 8 Br dxz 162 -1.169484 6 C pz
187 1.104425 7 C pz 126 0.925725 5 C s
46 0.902292 2 C pz 343 0.852932 11 C pz
97 -0.803601 4 C s 42 0.769735 2 C pz
Vector 157 Occ=0.000000D+00 E= 6.313297D-01
MO Center= 1.6D+00, -2.3D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.700738 6 C pz 126 2.686808 5 C s
133 -2.588027 5 C pz 104 2.046250 4 C pz
245 -1.856321 8 Br dyz 39 1.799998 2 C s
251 1.749295 8 Br dyz 376 -1.634843 12 C pz
97 -1.469640 4 C s 191 -1.399443 7 C pz
Vector 158 Occ=0.000000D+00 E= 6.335617D-01
MO Center= -4.6D-01, 4.7D-01, -6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.606907 5 C s 340 -9.865789 11 C s
39 9.636042 2 C s 68 -9.602160 3 C s
311 8.802330 10 C s 184 -5.423053 7 C s
97 -4.761173 4 C s 287 4.029332 9 C px
315 3.947361 10 C s 375 -3.943460 12 C py
Vector 159 Occ=0.000000D+00 E= 6.408078D-01
MO Center= -5.1D-01, 1.1D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.207849 7 C s 189 11.638006 7 C px
68 10.842668 3 C s 287 -7.866880 9 C px
282 -7.473734 9 C s 73 -7.174119 3 C px
130 7.072643 5 C s 190 -7.102344 7 C py
315 -6.888889 10 C s 72 -6.615069 3 C s
Vector 160 Occ=0.000000D+00 E= 6.416217D-01
MO Center= -1.0D+00, 6.3D-01, -5.9D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.467611 6 C pz 376 -3.342403 12 C pz
191 -2.461576 7 C pz 347 2.349256 11 C pz
189 -1.925448 7 C px 184 -1.898397 7 C s
318 -1.727071 10 C pz 42 1.514585 2 C pz
289 1.454977 9 C pz 68 -1.253259 3 C s
Vector 161 Occ=0.000000D+00 E= 6.473229D-01
MO Center= -8.7D-01, 1.7D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 3.853417 9 C s 39 3.726553 2 C s
131 -2.163576 5 C px 347 2.098591 11 C pz
315 2.076044 10 C s 318 -1.869540 10 C pz
345 1.814848 11 C px 287 1.784532 9 C px
102 1.520579 4 C px 155 -1.521918 6 C s
Vector 162 Occ=0.000000D+00 E= 6.486651D-01
MO Center= -1.3D+00, -4.1D-01, -1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.765474 2 C s 282 8.767287 9 C s
317 -5.415984 10 C py 287 4.654212 9 C px
155 -4.390701 6 C s 345 4.289495 11 C px
441 -4.149582 18 H s 315 3.902647 10 C s
442 -3.868756 18 H s 184 3.792787 7 C s
Vector 163 Occ=0.000000D+00 E= 6.551973D-01
MO Center= -6.0D-01, 1.0D+00, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.743561 5 C s 97 10.513006 4 C s
131 -10.472729 5 C px 160 10.429775 6 C px
374 -9.787649 12 C px 130 -9.717049 5 C s
315 9.132496 10 C s 102 8.212452 4 C px
39 -7.929273 2 C s 375 7.837162 12 C py
Vector 164 Occ=0.000000D+00 E= 6.583119D-01
MO Center= -6.5D-01, -1.5D+00, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.571291 10 C py 288 9.377996 9 C py
101 7.256957 4 C s 340 -6.510964 11 C s
369 6.444959 12 C s 190 -6.037919 7 C py
130 5.876260 5 C s 287 -5.849148 9 C px
184 -5.787576 7 C s 431 5.673588 17 H s
Vector 165 Occ=0.000000D+00 E= 6.646213D-01
MO Center= -4.9D-01, 1.3D+00, -4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.322182 10 C s 103 10.915939 4 C py
74 -10.382323 3 C py 344 9.374347 11 C s
282 9.241684 9 C s 45 8.361109 2 C py
161 6.755342 6 C py 39 6.640024 2 C s
402 6.392285 14 H s 73 6.085974 3 C px
Vector 166 Occ=0.000000D+00 E= 6.692993D-01
MO Center= -3.6D-01, 5.8D-01, -4.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.511085 12 C pz 162 -3.533423 6 C pz
315 -2.854741 10 C s 46 -2.463690 2 C pz
133 2.340733 5 C pz 184 -2.306728 7 C s
101 2.189398 4 C s 131 -2.133623 5 C px
344 -1.972298 11 C s 374 -1.892230 12 C px
Vector 167 Occ=0.000000D+00 E= 6.727256D-01
MO Center= -6.4D-01, -2.9D-01, 4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 2.980731 10 C s 101 -2.333299 4 C s
184 2.264931 7 C s 191 -1.888099 7 C pz
126 1.837295 5 C s 344 1.820158 11 C s
46 -1.786908 2 C pz 187 1.720493 7 C pz
340 1.662744 11 C s 73 1.507362 3 C px
Vector 168 Occ=0.000000D+00 E= 6.759760D-01
MO Center= -2.9D-01, 1.3D+00, -4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.076343 10 C s 97 15.746849 4 C s
101 -11.452379 4 C s 340 11.172738 11 C s
68 -9.380054 3 C s 375 9.384437 12 C py
130 -8.698649 5 C s 72 8.568125 3 C s
344 7.098033 11 C s 288 6.854790 9 C py
Vector 169 Occ=0.000000D+00 E= 6.871635D-01
MO Center= -9.0D-01, -2.0D-01, -8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.832313 4 C s 315 -15.615192 10 C s
311 13.944734 10 C s 130 12.321314 5 C s
73 -10.580097 3 C px 72 -9.219986 3 C s
190 -8.979130 7 C py 282 -8.185048 9 C s
39 7.389828 2 C s 189 -7.381471 7 C px
Vector 170 Occ=0.000000D+00 E= 6.935273D-01
MO Center= -1.9D-01, 1.2D-01, -2.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.330567 12 C pz 162 2.235635 6 C pz
191 -1.040569 7 C pz 315 -1.026180 10 C s
347 1.027897 11 C pz 270 0.863896 8 Br fyyz
73 -0.827314 3 C px 101 0.777910 4 C s
184 -0.749464 7 C s 318 -0.732985 10 C pz
Vector 171 Occ=0.000000D+00 E= 6.965840D-01
MO Center= 2.9D-02, -3.2D-01, -6.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.397256 5 C s 282 8.073706 9 C s
184 -7.759256 7 C s 317 6.886754 10 C py
287 -6.299939 9 C px 375 6.219285 12 C py
161 -5.659595 6 C py 315 -5.608150 10 C s
345 -5.220989 11 C px 346 -5.098460 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065299D-01
MO Center= -3.3D-01, -6.1D-02, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.061325 10 C s 315 -10.485110 10 C s
68 8.893589 3 C s 130 7.006349 5 C s
369 -6.568828 12 C s 340 -6.254367 11 C s
373 6.162855 12 C s 188 6.075047 7 C s
161 -5.815475 6 C py 39 -5.657785 2 C s
Vector 173 Occ=0.000000D+00 E= 7.140805D-01
MO Center= 5.6D-01, -2.0D-01, 7.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.735197 6 C s 282 -8.900731 9 C s
288 6.424187 9 C py 190 -6.084739 7 C py
315 -5.657081 10 C s 130 5.304266 5 C s
432 5.119274 17 H s 189 4.724222 7 C px
287 -4.696789 9 C px 186 -4.221936 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236746D-01
MO Center= -4.3D-01, 3.9D-01, -4.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.984370 6 C pz 376 0.983304 12 C pz
68 0.931712 3 C s 372 -0.930660 12 C pz
288 0.910430 9 C py 129 0.868005 5 C pz
184 0.864513 7 C s 282 -0.857163 9 C s
71 -0.707411 3 C pz 190 -0.691476 7 C py
Vector 175 Occ=0.000000D+00 E= 7.276684D-01
MO Center= 4.8D-01, -5.0D-01, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.823223 7 C px 184 -8.167507 7 C s
210 -7.744330 8 Br s 315 -7.379694 10 C s
282 6.843906 9 C s 188 5.686729 7 C s
161 -5.405272 6 C py 311 5.301776 10 C s
373 4.991913 12 C s 345 4.905370 11 C px
Vector 176 Occ=0.000000D+00 E= 7.364922D-01
MO Center= -9.9D-01, 3.3D-01, -6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.115706 7 C px 187 1.019350 7 C pz
184 -0.878136 7 C s 285 -0.846201 9 C pz
210 -0.727995 8 Br s 42 -0.670540 2 C pz
191 0.657220 7 C pz 158 -0.638172 6 C pz
71 0.626418 3 C pz 249 0.551666 8 Br dxz
Vector 177 Occ=0.000000D+00 E= 7.451420D-01
MO Center= -9.9D-01, 4.0D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.851396 7 C px 68 4.820412 3 C s
184 -3.766224 7 C s 128 -3.545227 5 C py
315 3.263922 10 C s 98 3.234582 4 C px
317 3.182077 10 C py 157 -3.012640 6 C py
344 2.949897 11 C s 101 -2.890762 4 C s
Vector 178 Occ=0.000000D+00 E= 7.483429D-01
MO Center= -6.4D-01, 3.8D-01, -5.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.625542 7 C px 68 5.959560 3 C s
315 5.913133 10 C s 101 -4.761636 4 C s
340 -4.686486 11 C s 344 4.552282 11 C s
317 4.387630 10 C py 128 -4.246538 5 C py
316 3.974735 10 C px 98 3.950448 4 C px
Vector 179 Occ=0.000000D+00 E= 7.633542D-01
MO Center= 2.9D-01, -3.5D-01, -1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.194751 7 C px 160 -7.866190 6 C px
210 -7.604278 8 Br s 374 7.354340 12 C px
311 -6.861427 10 C s 371 -6.760462 12 C py
342 -6.282283 11 C py 157 5.726567 6 C py
282 5.472890 9 C s 41 -5.094869 2 C py
Vector 180 Occ=0.000000D+00 E= 7.734123D-01
MO Center= -9.2D-01, -3.7D-02, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.662359 2 C s 340 -10.028366 11 C s
155 9.773478 6 C s 126 -9.184046 5 C s
369 -8.780724 12 C s 101 5.084468 4 C s
130 4.976777 5 C s 97 4.895610 4 C s
342 4.912094 11 C py 312 -4.753923 10 C px
Vector 181 Occ=0.000000D+00 E= 7.758082D-01
MO Center= 4.2D-01, -2.4D-01, -1.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.996590 6 C pz 191 -2.431441 7 C pz
39 2.108146 2 C s 376 -2.096355 12 C pz
158 -1.520680 6 C pz 68 -1.485313 3 C s
369 -1.316996 12 C s 289 1.209815 9 C pz
187 1.177018 7 C pz 155 1.158080 6 C s
Vector 182 Occ=0.000000D+00 E= 7.821719D-01
MO Center= -4.2D-01, -9.5D-03, -4.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.158052 2 C s 68 -9.998078 3 C s
184 9.662980 7 C s 282 -9.090319 9 C s
97 8.252853 4 C s 126 -7.522412 5 C s
157 5.610597 6 C py 311 5.507620 10 C s
312 5.028843 10 C px 283 4.836587 9 C px
Vector 183 Occ=0.000000D+00 E= 7.933636D-01
MO Center= -8.5D-01, 1.2D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.740232 11 C s 369 -12.977557 12 C s
155 12.485594 6 C s 311 -11.256351 10 C s
184 -11.193166 7 C s 282 9.204041 9 C s
39 8.520695 2 C s 315 -8.329778 10 C s
126 -5.602960 5 C s 41 5.272929 2 C py
Vector 184 Occ=0.000000D+00 E= 8.000974D-01
MO Center= -5.9D-01, -2.3D-01, -4.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.668960 5 C s 97 -6.548705 4 C s
157 -5.195346 6 C py 315 -4.972745 10 C s
101 4.609081 4 C s 184 -4.620352 7 C s
156 -4.112409 6 C px 39 4.027756 2 C s
344 -4.017820 11 C s 374 -3.907222 12 C px
Vector 185 Occ=0.000000D+00 E= 8.147164D-01
MO Center= 1.8D-01, 6.4D-01, 8.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.477133 5 C s 184 -4.918988 7 C s
315 -4.378035 10 C s 97 -3.384556 4 C s
130 3.319060 5 C s 160 -3.044815 6 C px
101 2.907867 4 C s 44 -2.587141 2 C px
155 2.557914 6 C s 374 2.489226 12 C px
Vector 186 Occ=0.000000D+00 E= 8.158238D-01
MO Center= -3.0D-02, 6.4D-01, -8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.745596 7 C s 126 -2.285178 5 C s
155 -1.957966 6 C s 160 1.744241 6 C px
270 -1.746220 8 Br fyyz 162 -1.689236 6 C pz
219 1.685089 8 Br pz 315 1.653192 10 C s
374 -1.572407 12 C px 369 1.501650 12 C s
Vector 187 Occ=0.000000D+00 E= 8.328645D-01
MO Center= 3.8D-01, 3.4D-01, 9.1D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.307342 8 Br fyyz 100 0.914999 4 C pz
265 -0.885263 8 Br fxxz 71 -0.823630 3 C pz
376 -0.727050 12 C pz 46 0.647557 2 C pz
267 -0.610570 8 Br fxyz 42 0.533779 2 C pz
251 0.505724 8 Br dyz 272 -0.502821 8 Br fzzz
Vector 188 Occ=0.000000D+00 E= 8.507790D-01
MO Center= -7.9D-01, -5.3D-01, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.413024 7 C s 155 -8.122675 6 C s
315 6.226808 10 C s 342 5.760106 11 C py
126 5.618944 5 C s 311 5.592355 10 C s
284 -5.556035 9 C py 68 -5.227385 3 C s
287 4.874603 9 C px 101 -4.836618 4 C s
Vector 189 Occ=0.000000D+00 E= 8.645168D-01
MO Center= -7.6D-01, 1.3D+00, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.364279 12 C s 184 8.707008 7 C s
126 -8.089913 5 C s 155 -7.182731 6 C s
41 6.903778 2 C py 99 -6.913607 4 C py
128 -5.493748 5 C py 97 5.345091 4 C s
70 5.038236 3 C py 69 4.987003 3 C px
Vector 190 Occ=0.000000D+00 E= 8.849953D-01
MO Center= 7.6D-01, -8.3D-01, 6.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.043080 8 Br fxyz 314 1.098792 10 C pz
285 -1.056314 9 C pz 162 -0.975313 6 C pz
158 0.890773 6 C pz 156 -0.573510 6 C px
219 -0.542200 8 Br pz 265 0.535953 8 Br fxxz
144 0.511766 5 C dyz 327 0.492348 10 C dxz
Vector 191 Occ=0.000000D+00 E= 8.874716D-01
MO Center= 1.0D-01, 3.8D-01, -1.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.127647 8 Br pz 265 -2.363224 8 Br fxxz
270 -1.768563 8 Br fyyz 216 1.624895 8 Br pz
272 -1.114666 8 Br fzzz 225 1.096506 8 Br pz
100 -1.015519 4 C pz 71 0.953286 3 C pz
262 -0.886146 8 Br fzzz 260 -0.824452 8 Br fyyz
Vector 192 Occ=0.000000D+00 E= 8.974131D-01
MO Center= -1.2D+00, 6.4D-01, -4.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.211956 2 C py 68 -9.228467 3 C s
370 -7.927165 12 C px 184 -7.112815 7 C s
101 6.976432 4 C s 40 6.435374 2 C px
315 -6.185463 10 C s 14 5.875780 1 O s
189 -5.440313 7 C px 156 -5.382464 6 C px
Vector 193 Occ=0.000000D+00 E= 9.236180D-01
MO Center= 6.1D-01, -2.0D-01, 1.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.828951 11 C s 311 9.565126 10 C s
155 8.085344 6 C s 210 6.623556 8 Br s
185 5.520162 7 C px 371 -5.479393 12 C py
128 5.293342 5 C py 247 -5.068652 8 Br dxx
39 4.962835 2 C s 209 4.783892 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318709D-01
MO Center= -7.9D-01, 9.3D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.241918 3 C s 155 8.067986 6 C s
39 -7.213676 2 C s 97 -6.598616 4 C s
70 -5.486709 3 C py 369 4.857126 12 C s
40 -4.288988 2 C px 342 -4.279499 11 C py
189 -3.693349 7 C px 282 -3.624750 9 C s
Vector 195 Occ=0.000000D+00 E= 9.431921D-01
MO Center= -9.9D-02, -9.5D-01, -2.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.498997 9 C s 184 -9.969916 7 C s
315 -8.849184 10 C s 340 7.604553 11 C s
284 5.003654 9 C py 311 -4.976340 10 C s
130 4.913375 5 C s 186 4.885653 7 C py
313 -4.887198 10 C py 72 -4.783553 3 C s
Vector 196 Occ=0.000000D+00 E= 9.566750D-01
MO Center= -8.3D-01, 3.6D-03, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.402110 8 Br pz 42 1.147883 2 C pz
372 -1.048461 12 C pz 272 -0.979779 8 Br fzzz
270 -0.933207 8 Br fyyz 71 -0.845963 3 C pz
157 0.848456 6 C py 128 0.826006 5 C py
285 -0.791266 9 C pz 216 0.742613 8 Br pz
Vector 197 Occ=0.000000D+00 E= 9.656127D-01
MO Center= 5.4D-01, 5.4D-01, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.180442 5 C py 155 7.327234 6 C s
156 5.818079 6 C px 157 5.248187 6 C py
98 -5.182773 4 C px 14 -5.063706 1 O s
370 4.959583 12 C px 218 -4.236801 8 Br py
185 -4.062510 7 C px 39 3.817141 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804043D-01
MO Center= -6.4D-01, 8.1D-02, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.263453 7 C s 282 -7.396996 9 C s
40 6.648413 2 C px 14 6.144250 1 O s
157 5.783178 6 C py 210 -5.489075 8 Br s
371 -5.137014 12 C py 340 -4.945310 11 C s
185 -4.764632 7 C px 44 4.694330 2 C px
Vector 199 Occ=0.000000D+00 E= 9.846114D-01
MO Center= 2.1D+00, -8.2D-01, 7.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.856108 8 Br pz 272 -5.492005 8 Br fzzz
216 5.201342 8 Br pz 270 -5.192931 8 Br fyyz
225 5.119573 8 Br pz 265 -4.317863 8 Br fxxz
255 -2.869880 8 Br fxxz 260 -2.844043 8 Br fyyz
262 -2.837618 8 Br fzzz 191 -2.754523 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.879941D-01
MO Center= -4.4D-01, 1.1D-01, -3.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.376463 6 C pz 187 1.376851 7 C pz
265 -1.315029 8 Br fxxz 372 -1.215354 12 C pz
340 -1.192582 11 C s 191 -1.170964 7 C pz
370 -1.083616 12 C px 371 -1.020586 12 C py
343 1.004195 11 C pz 376 -1.006452 12 C pz
Vector 201 Occ=0.000000D+00 E= 1.003283D+00
MO Center= -9.2D-01, 2.1D-01, -3.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.575230 11 C s 371 11.107733 12 C py
68 9.113527 3 C s 315 -8.789542 10 C s
369 -8.290048 12 C s 186 -7.667431 7 C py
370 7.611656 12 C px 342 7.564629 11 C py
39 -7.309246 2 C s 40 -6.201488 2 C px
Vector 202 Occ=0.000000D+00 E= 1.011004D+00
MO Center= -2.9D-01, -3.5D-01, -3.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.147541 6 C s 97 -10.348903 4 C s
184 -8.975336 7 C s 39 -7.143127 2 C s
189 7.032320 7 C px 186 -6.479502 7 C py
283 -6.307727 9 C px 156 5.608595 6 C px
128 5.479565 5 C py 369 4.748930 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026530D+00
MO Center= -8.0D-01, 3.3D-02, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.704499 2 C s 68 -14.584727 3 C s
311 14.435471 10 C s 282 -13.213354 9 C s
97 12.956616 4 C s 184 11.620953 7 C s
369 -11.526078 12 C s 126 -10.546386 5 C s
340 -10.475134 11 C s 185 -8.246835 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032504D+00
MO Center= -9.9D-01, -4.9D-01, -5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.679534 10 C pz 162 1.604111 6 C pz
343 1.590147 11 C pz 376 -1.197555 12 C pz
155 1.029000 6 C s 71 -0.998869 3 C pz
184 -0.977382 7 C s 329 -0.944360 10 C dyz
42 0.931729 2 C pz 358 -0.878943 11 C dyz
Vector 205 Occ=0.000000D+00 E= 1.044897D+00
MO Center= -4.0D-01, 1.9D+00, -4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.007292 4 C pz 129 -1.618201 5 C pz
71 -1.491614 3 C pz 144 -0.877665 5 C dyz
104 -0.867965 4 C pz 408 0.789909 14 H pz
68 0.778839 3 C s 86 -0.735814 3 C dyz
115 -0.692437 4 C dyz 428 0.686905 16 H pz
Vector 206 Occ=0.000000D+00 E= 1.062774D+00
MO Center= -3.2D+00, 1.1D+00, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.779137 7 C s 282 -9.123116 9 C s
369 8.944037 12 C s 340 -8.666073 11 C s
14 -7.363284 1 O s 311 6.791591 10 C s
44 -6.611792 2 C px 155 -4.506838 6 C s
39 4.305323 2 C s 315 4.020519 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078803D+00
MO Center= -7.8D-01, -1.7D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.317127 8 Br s 189 -3.423298 7 C px
369 -2.911745 12 C s 158 2.775725 6 C pz
187 -2.691254 7 C pz 156 -2.162354 6 C px
311 -2.152070 10 C s 372 -2.129956 12 C pz
285 2.029535 9 C pz 282 1.833598 9 C s
Vector 208 Occ=0.000000D+00 E= 1.082037D+00
MO Center= 1.4D+00, -1.8D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 19.838928 8 Br s 189 -14.924018 7 C px
369 -13.940201 12 C s 311 -9.609360 10 C s
156 -7.915030 6 C px 282 7.307589 9 C s
370 -7.093258 12 C px 188 -7.017411 7 C s
223 -6.697191 8 Br px 155 6.504943 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087707D+00
MO Center= -6.6D-01, 5.5D-01, -4.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 2.919748 8 Br s 189 -1.903960 7 C px
223 -1.171848 8 Br px 369 -1.010239 12 C s
387 -0.983173 12 C dyz 173 -0.972757 6 C dyz
129 0.923448 5 C pz 343 -0.896595 11 C pz
100 -0.858959 4 C pz 188 -0.860572 7 C s
Vector 210 Occ=0.000000D+00 E= 1.095696D+00
MO Center= 3.8D-01, 4.9D-03, 7.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.672632 3 C s 155 -12.729814 6 C s
210 -12.049488 8 Br s 97 -11.323141 4 C s
370 8.650566 12 C px 39 -7.702506 2 C s
223 7.474085 8 Br px 126 7.270225 5 C s
184 7.014308 7 C s 41 -6.730483 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112384D+00
MO Center= -7.9D-01, -1.4D-01, -5.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.265633 2 C pz 340 1.239971 11 C s
265 -1.227587 8 Br fxxz 311 -1.181768 10 C s
369 -1.162263 12 C s 39 1.121087 2 C s
267 -1.091474 8 Br fxyz 298 1.080455 9 C dxz
42 1.035268 2 C pz 55 1.031207 2 C dxz
Vector 212 Occ=0.000000D+00 E= 1.122081D+00
MO Center= -5.6D-01, 5.9D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.093152 12 C s 39 -8.511440 2 C s
156 8.520352 6 C px 340 -7.828137 11 C s
184 -6.855369 7 C s 97 -5.824713 4 C s
186 -5.423535 7 C py 223 -4.075618 8 Br px
341 -4.095277 11 C px 128 4.046655 5 C py
Vector 213 Occ=0.000000D+00 E= 1.129072D+00
MO Center= -8.8D-01, 6.3D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.868033 2 C s 184 -9.589119 7 C s
155 9.282611 6 C s 68 -9.117940 3 C s
370 8.896683 12 C px 186 -8.555988 7 C py
371 -8.459253 12 C py 156 8.038026 6 C px
369 -7.971996 12 C s 10 -7.238713 1 O s
Vector 214 Occ=0.000000D+00 E= 1.132933D+00
MO Center= -4.1D-01, 8.6D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.853391 5 C s 68 23.045060 3 C s
97 -23.046374 4 C s 155 -20.166712 6 C s
127 -13.021120 5 C px 99 10.713420 4 C py
157 -8.926234 6 C py 41 -8.546279 2 C py
70 -7.637771 3 C py 39 -6.517050 2 C s
Vector 215 Occ=0.000000D+00 E= 1.139011D+00
MO Center= -2.5D+00, 9.9D-01, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.955850 5 C s 97 -6.070657 4 C s
155 -6.064157 6 C s 68 4.634218 3 C s
340 4.527803 11 C s 282 4.500665 9 C s
184 -4.115712 7 C s 127 -3.719705 5 C px
311 -3.669304 10 C s 370 3.655640 12 C px
Vector 216 Occ=0.000000D+00 E= 1.143305D+00
MO Center= -8.5D-01, 2.1D-02, -2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 18.897178 11 C s 155 -14.534348 6 C s
282 13.477644 9 C s 311 -10.204140 10 C s
370 10.124474 12 C px 97 -9.917996 4 C s
371 7.994798 12 C py 156 7.054403 6 C px
126 6.816393 5 C s 184 -6.787283 7 C s
Vector 217 Occ=0.000000D+00 E= 1.155861D+00
MO Center= -9.8D-01, -6.5D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.145680 2 C s 282 -10.427106 9 C s
210 7.430124 8 Br s 315 6.388114 10 C s
370 6.247587 12 C px 126 -6.214215 5 C s
41 -5.918013 2 C py 97 5.825793 4 C s
371 -5.624902 12 C py 223 -5.258445 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159230D+00
MO Center= -3.4D-01, -3.5D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.841727 8 Br fxxz 369 2.387346 12 C s
219 -1.610830 8 Br pz 97 -1.428421 4 C s
187 -1.409528 7 C pz 155 -1.304902 6 C s
39 -1.274434 2 C s 162 -1.121393 6 C pz
356 -1.113820 11 C dxz 376 1.102455 12 C pz
Vector 219 Occ=0.000000D+00 E= 1.165755D+00
MO Center= -5.8D-01, 7.0D-01, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.762572 4 C s 39 10.886589 2 C s
184 -8.145492 7 C s 370 7.466964 12 C px
369 -6.733330 12 C s 282 6.523815 9 C s
156 5.993172 6 C px 315 -4.964020 10 C s
41 -4.778393 2 C py 371 -4.790295 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171788D+00
MO Center= -7.4D-01, -1.3D-02, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.606696 12 C s 126 15.057717 5 C s
340 -12.510949 11 C s 155 -12.162704 6 C s
184 10.668667 7 C s 282 -6.868236 9 C s
39 -5.473418 2 C s 342 -5.098076 11 C py
127 -5.059532 5 C px 97 -4.700347 4 C s
Vector 221 Occ=0.000000D+00 E= 1.176014D+00
MO Center= -6.9D-01, -5.4D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.759882 10 C s 340 -19.749410 11 C s
282 -17.128469 9 C s 126 16.075114 5 C s
369 14.483465 12 C s 97 -12.132609 4 C s
155 -11.425860 6 C s 313 11.481523 10 C py
184 10.865960 7 C s 39 -10.008740 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203678D+00
MO Center= -4.9D-01, -9.2D-03, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.042798 9 C s 311 -16.848591 10 C s
340 13.788567 11 C s 369 -10.760375 12 C s
39 10.553526 2 C s 184 -9.517822 7 C s
186 8.031562 7 C py 155 7.494228 6 C s
189 -7.297954 7 C px 160 6.675834 6 C px
Vector 223 Occ=0.000000D+00 E= 1.209870D+00
MO Center= -4.4D-01, 6.8D-01, -3.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.792994 12 C s 155 -16.807169 6 C s
126 -12.933304 5 C s 156 12.702417 6 C px
340 -11.066566 11 C s 370 10.602681 12 C px
282 -10.129886 9 C s 39 9.970416 2 C s
311 9.647459 10 C s 371 -9.040775 12 C py
Vector 224 Occ=0.000000D+00 E= 1.217614D+00
MO Center= -9.1D-01, 4.9D-01, 2.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.950031 12 C px 155 -4.662205 6 C s
39 4.395052 2 C s 41 -3.504440 2 C py
189 -3.346494 7 C px 156 3.192259 6 C px
68 2.906070 3 C s 340 2.458676 11 C s
210 2.135511 8 Br s 282 -1.987458 9 C s
Vector 225 Occ=0.000000D+00 E= 1.220164D+00
MO Center= -1.3D+00, 1.1D+00, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.595242 2 C s 155 -15.667910 6 C s
370 13.532771 12 C px 41 -12.272321 2 C py
68 11.323561 3 C s 340 8.003680 11 C s
369 -6.459309 12 C s 14 -5.747752 1 O s
44 -4.710710 2 C px 69 -4.681576 3 C px
Vector 226 Occ=0.000000D+00 E= 1.229190D+00
MO Center= 3.4D-02, 2.0D-01, -5.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 19.213208 9 C s 369 -19.044150 12 C s
186 15.688282 7 C py 184 14.045390 7 C s
156 -13.334337 6 C px 189 11.101408 7 C px
157 10.608642 6 C py 39 9.026449 2 C s
97 -7.994820 4 C s 311 -7.135352 10 C s
Vector 227 Occ=0.000000D+00 E= 1.245076D+00
MO Center= -5.1D-01, -1.2D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.429006 5 C s 97 -10.845951 4 C s
156 -9.747230 6 C px 369 -9.398228 12 C s
370 -9.139428 12 C px 155 8.171834 6 C s
68 7.442883 3 C s 184 5.686679 7 C s
40 -5.043868 2 C px 185 4.704061 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249548D+00
MO Center= -6.6D-01, 4.9D-01, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.394321 4 C s 369 -25.995418 12 C s
68 -23.532228 3 C s 39 21.000519 2 C s
157 20.150286 6 C py 371 -19.711939 12 C py
184 18.304849 7 C s 126 -16.451400 5 C s
186 14.915160 7 C py 40 14.061712 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266450D+00
MO Center= -1.0D+00, 1.1D+00, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 3.243447 12 C s 97 -2.694062 4 C s
155 -2.671989 6 C s 126 2.489089 5 C s
68 2.188579 3 C s 40 -1.906453 2 C px
39 -1.778768 2 C s 156 1.745538 6 C px
311 1.707718 10 C s 142 -1.555198 5 C dxz
Vector 230 Occ=0.000000D+00 E= 1.268809D+00
MO Center= -7.2D-01, 2.0D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.140390 9 C s 311 -25.786974 10 C s
369 -24.932322 12 C s 155 19.997319 6 C s
184 -18.290453 7 C s 185 18.315028 7 C px
340 17.742658 11 C s 157 -17.251833 6 C py
156 -15.703309 6 C px 370 -14.687892 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275682D+00
MO Center= -1.0D+00, 4.7D-01, -4.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.262474 6 C s 68 -19.587057 3 C s
369 -19.522185 12 C s 126 -18.401782 5 C s
39 15.200701 2 C s 40 14.249488 2 C px
97 14.059921 4 C s 370 -11.497591 12 C px
371 -10.871710 12 C py 156 -9.776088 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288226D+00
MO Center= -1.0D+00, -2.5D-01, -1.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 37.774851 7 C s 340 -36.522424 11 C s
157 25.066252 6 C py 371 -21.060403 12 C py
126 -19.764147 5 C s 311 19.696742 10 C s
282 -17.370035 9 C s 185 -16.181527 7 C px
39 14.834374 2 C s 155 -13.702095 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300988D+00
MO Center= -8.4D-01, 9.3D-02, -9.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.684251 11 C s 184 -3.694999 7 C s
39 -3.355933 2 C s 371 3.159541 12 C py
311 -3.137813 10 C s 157 -3.039781 6 C py
282 2.737869 9 C s 126 2.687186 5 C s
185 2.105853 7 C px 298 -1.927111 9 C dxz
Vector 234 Occ=0.000000D+00 E= 1.308003D+00
MO Center= -7.1D-01, 7.2D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.861121 7 C s 155 -14.392455 6 C s
39 -12.568696 2 C s 157 12.020039 6 C py
97 10.858311 4 C s 185 -10.523509 7 C px
369 7.608803 12 C s 98 -7.308912 4 C px
315 7.185412 10 C s 69 -6.415975 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311174D+00
MO Center= -2.4D-01, -3.7D-01, -2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.807840 12 C s 126 7.796686 5 C s
342 -7.210420 11 C py 311 -6.933188 10 C s
97 -5.586259 4 C s 312 5.174374 10 C px
340 -4.640071 11 C s 68 -3.691093 3 C s
39 -3.626745 2 C s 130 -3.569641 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321590D+00
MO Center= -6.2D-01, 3.3D-01, -5.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.687119 3 C dyz 329 -1.593593 10 C dyz
376 -1.457226 12 C pz 265 1.433652 8 Br fxxz
171 1.272789 6 C dxz 369 -1.188316 12 C s
162 1.126653 6 C pz 115 -1.084969 4 C dyz
327 1.067944 10 C dxz 358 -0.990045 11 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326299D+00
MO Center= -9.1D-01, 8.6D-01, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.871796 6 C s 39 -9.441749 2 C s
68 9.446267 3 C s 315 -7.497612 10 C s
101 6.180305 4 C s 369 5.992539 12 C s
40 -5.502102 2 C px 126 -5.415224 5 C s
344 -5.099757 11 C s 370 -4.534062 12 C px
Vector 238 Occ=0.000000D+00 E= 1.341745D+00
MO Center= -7.0D-01, -3.6D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.169935 7 C s 311 12.387412 10 C s
126 -12.073694 5 C s 282 -10.720634 9 C s
157 10.191201 6 C py 315 -9.091944 10 C s
156 -8.046380 6 C px 283 8.065560 9 C px
130 7.712040 5 C s 41 7.373354 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353722D+00
MO Center= -1.7D-01, 4.1D-01, -2.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.348378 5 C py 156 10.242652 6 C px
126 -6.322800 5 C s 185 -5.845667 7 C px
98 -5.775179 4 C px 39 -5.491619 2 C s
97 -5.481412 4 C s 184 4.806035 7 C s
68 4.486289 3 C s 70 -4.143257 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360089D+00
MO Center= -7.3D-01, 1.4D-01, -6.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.437141 3 C s 155 -2.441569 6 C s
126 1.983390 5 C s 39 -1.857769 2 C s
202 -1.773742 7 C dyz 162 -1.724767 6 C pz
358 -1.649506 11 C dyz 385 -1.582210 12 C dxz
40 -1.429062 2 C px 144 1.391777 5 C dyz
Vector 241 Occ=0.000000D+00 E= 1.372323D+00
MO Center= -4.3D-01, 3.0D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.954542 6 C s 97 16.009122 4 C s
126 -14.333292 5 C s 369 -13.684380 12 C s
311 -12.984066 10 C s 186 -11.886537 7 C py
68 -8.215782 3 C s 283 -8.244745 9 C px
315 7.355152 10 C s 185 5.955062 7 C px
Vector 242 Occ=0.000000D+00 E= 1.378250D+00
MO Center= -5.7D-01, 5.0D-01, -3.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.492786 3 C s 39 19.685127 2 C s
126 -19.084119 5 C s 155 17.317959 6 C s
340 -12.639895 11 C s 371 -11.847688 12 C py
156 11.510648 6 C px 40 11.040525 2 C px
97 10.688122 4 C s 311 8.376619 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389788D+00
MO Center= -4.9D-01, 9.7D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.042263 10 C s 312 7.474644 10 C px
342 -6.804250 11 C py 283 6.646895 9 C px
340 -6.628072 11 C s 128 6.063039 5 C py
184 -5.697010 7 C s 69 -5.655125 3 C px
98 -5.463786 4 C px 282 -5.162216 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396706D+00
MO Center= -8.9D-01, -2.6D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.511842 4 C s 68 -14.213805 3 C s
126 -8.819353 5 C s 282 6.691302 9 C s
40 5.608957 2 C px 39 5.547162 2 C s
99 -5.486114 4 C py 371 -4.868882 12 C py
70 4.251383 3 C py 127 4.108823 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404324D+00
MO Center= -1.3D-01, -6.0D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.314730 12 C px 342 14.683560 11 C py
312 -12.835844 10 C px 283 -11.393177 9 C px
126 10.644581 5 C s 155 -9.518068 6 C s
186 -8.129063 7 C py 156 7.965242 6 C px
157 -7.221475 6 C py 189 -7.224821 7 C px
Vector 246 Occ=0.000000D+00 E= 1.425825D+00
MO Center= -9.5D-01, 4.7D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.643427 6 C s 184 -16.669371 7 C s
369 -11.245622 12 C s 126 8.612937 5 C s
39 -8.204080 2 C s 185 7.853330 7 C px
157 -7.513646 6 C py 340 -7.246086 11 C s
311 6.537549 10 C s 98 -5.968884 4 C px
Vector 247 Occ=0.000000D+00 E= 1.436994D+00
MO Center= -7.7D-01, -1.4D-02, -5.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.369231 6 C s 265 2.348484 8 Br fxxz
200 -2.247774 7 C dxz 356 1.833162 11 C dxz
184 -1.735382 7 C s 387 1.665121 12 C dyz
86 -1.245442 3 C dyz 39 -1.133460 2 C s
300 -1.091228 9 C dyz 42 -1.054748 2 C pz
Vector 248 Occ=0.000000D+00 E= 1.450876D+00
MO Center= -1.1D+00, 9.2D-01, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.153998 4 C s 282 -8.665213 9 C s
40 -6.801266 2 C px 369 6.230772 12 C s
10 -5.714644 1 O s 340 5.553468 11 C s
370 5.567653 12 C px 155 -4.305418 6 C s
14 -4.265804 1 O s 312 4.161565 10 C px
Vector 249 Occ=0.000000D+00 E= 1.455913D+00
MO Center= -1.6D+00, 5.1D-01, -8.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.481575 3 C s 340 -9.631437 11 C s
39 -7.861857 2 C s 155 6.706349 6 C s
184 -4.371587 7 C s 189 3.653414 7 C px
313 3.491034 10 C py 14 3.450282 1 O s
287 -3.389521 9 C px 371 -3.055982 12 C py
Vector 250 Occ=0.000000D+00 E= 1.469322D+00
MO Center= -2.0D+00, 2.8D-01, -8.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.955296 12 C s 39 17.524073 2 C s
371 -12.270545 12 C py 184 10.143300 7 C s
41 -8.378351 2 C py 157 6.963211 6 C py
40 6.915841 2 C px 68 -6.706715 3 C s
282 -4.841960 9 C s 69 -4.551708 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479392D+00
MO Center= -8.5D-01, 4.0D-01, -5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.024952 5 C py 282 -10.812767 9 C s
157 10.711966 6 C py 371 -10.391992 12 C py
41 -9.827897 2 C py 156 9.745546 6 C px
184 9.652762 7 C s 370 8.187074 12 C px
340 7.962291 11 C s 99 6.870899 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482900D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.864934 3 C s 39 -22.855454 2 C s
184 -11.871292 7 C s 97 -11.565827 4 C s
40 -10.589709 2 C px 10 -8.357097 1 O s
282 7.880450 9 C s 70 -6.868576 3 C py
369 6.446360 12 C s 371 6.419785 12 C py
Vector 253 Occ=0.000000D+00 E= 1.492803D+00
MO Center= -7.9D-01, 6.1D-01, -6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.690363 3 C s 115 2.349725 4 C dyz
86 -1.960309 3 C dyz 300 1.903012 9 C dyz
97 -1.606122 4 C s 157 -1.582759 6 C py
329 -1.566459 10 C dyz 371 1.421380 12 C py
142 -1.381533 5 C dxz 39 -1.369997 2 C s
Vector 254 Occ=0.000000D+00 E= 1.495107D+00
MO Center= -8.2D-01, -3.5D-02, -5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.014820 10 C dyz 356 -1.953807 11 C dxz
113 1.750110 4 C dxz 142 -1.726361 5 C dxz
162 1.705432 6 C pz 376 -1.672414 12 C pz
300 -1.496556 9 C dyz 84 1.471659 3 C dxz
327 1.394816 10 C dxz 298 1.214739 9 C dxz
Vector 255 Occ=0.000000D+00 E= 1.500288D+00
MO Center= -6.4D-01, -8.9D-02, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.674777 7 C s 282 -13.925309 9 C s
157 -9.409186 6 C py 369 -9.268516 12 C s
39 7.534039 2 C s 186 -6.916883 7 C py
284 -5.999052 9 C py 371 5.956070 12 C py
128 -5.889416 5 C py 340 4.993400 11 C s
Vector 256 Occ=0.000000D+00 E= 1.507598D+00
MO Center= -8.7D-01, 1.9D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.169958 6 C s 370 -8.637762 12 C px
282 7.797105 9 C s 340 -6.325512 11 C s
371 -6.023648 12 C py 156 -4.788758 6 C px
342 -4.315313 11 C py 68 4.170872 3 C s
157 3.986007 6 C py 41 3.522595 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534799D+00
MO Center= -4.6D-01, 1.7D+00, -3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 18.951329 12 C px 156 18.002749 6 C px
184 -14.201131 7 C s 128 12.275732 5 C py
97 -11.825416 4 C s 41 -11.598557 2 C py
340 10.711679 11 C s 369 -9.673763 12 C s
68 9.210274 3 C s 315 -8.413298 10 C s
Vector 258 Occ=0.000000D+00 E= 1.548954D+00
MO Center= -1.3D+00, -9.6D-01, -7.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.810041 6 C s 369 -28.659351 12 C s
39 16.607859 2 C s 370 -14.774092 12 C px
126 -12.900515 5 C s 101 12.267510 4 C s
68 -11.496945 3 C s 156 -11.501726 6 C px
97 11.394797 4 C s 315 -11.194228 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558071D+00
MO Center= -4.4D-01, 1.6D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.187269 6 C px 370 22.789291 12 C px
369 16.686721 12 C s 186 -13.330909 7 C py
342 12.257867 11 C py 126 -10.484416 5 C s
155 -10.091772 6 C s 311 8.789706 10 C s
371 8.287785 12 C py 97 7.101242 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567784D+00
MO Center= -8.9D-01, 5.0D-02, -5.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.775705 6 C s 369 -40.174695 12 C s
184 -31.556698 7 C s 282 25.197986 9 C s
39 24.809684 2 C s 311 -24.028349 10 C s
340 23.943207 11 C s 126 -22.451500 5 C s
68 -21.826505 3 C s 97 19.419194 4 C s
Vector 261 Occ=0.000000D+00 E= 1.652936D+00
MO Center= -9.5D-01, 7.4D-01, -7.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.033278 10 C s 282 -7.228994 9 C s
369 6.578270 12 C s 340 -5.589405 11 C s
131 4.496413 5 C px 186 -4.421249 7 C py
74 -4.298999 3 C py 341 -3.997582 11 C px
156 3.817406 6 C px 155 -3.492339 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655963D+00
MO Center= -5.3D-01, 2.8D-01, -9.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.120513 6 C dyz 311 2.464615 10 C s
282 -2.250181 9 C s 200 -2.214042 7 C dxz
387 -2.070929 12 C dyz 369 2.050232 12 C s
265 1.855886 8 Br fxxz 155 -1.728309 6 C s
340 -1.712125 11 C s 142 1.683116 5 C dxz
Vector 263 Occ=0.000000D+00 E= 1.671899D+00
MO Center= -7.3D-01, 6.7D-01, -5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.209953 11 C s 369 -6.988579 12 C s
126 -5.753286 5 C s 97 5.603621 4 C s
155 5.243013 6 C s 311 -5.211510 10 C s
161 4.437405 6 C py 103 4.081195 4 C py
375 3.767792 12 C py 342 3.741662 11 C py
Vector 264 Occ=0.000000D+00 E= 1.680828D+00
MO Center= -1.3D+00, 4.5D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.715097 4 C s 340 7.351068 11 C s
39 6.129707 2 C s 370 5.643519 12 C px
155 -5.399816 6 C s 185 -4.952354 7 C px
126 -4.919307 5 C s 157 4.368734 6 C py
156 4.168239 6 C px 68 -4.034815 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712742D+00
MO Center= -5.1D-01, -2.5D-01, -3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.340344 12 C s 39 -5.857431 2 C s
126 -5.498210 5 C s 157 3.547124 6 C py
185 -3.561512 7 C px 287 -3.454995 9 C px
315 -3.452226 10 C s 41 3.268958 2 C py
430 3.242617 17 H s 282 -2.885223 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718641D+00
MO Center= -1.1D+00, 1.5D-01, -6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.230535 6 C dxz 385 2.819301 12 C dxz
202 -2.665080 7 C dyz 358 2.081080 11 C dyz
298 -1.588255 9 C dxz 327 -1.535712 10 C dxz
144 1.434924 5 C dyz 300 -1.319880 9 C dyz
329 1.180790 10 C dyz 267 -1.136638 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.739945D+00
MO Center= -1.2D+00, 6.9D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.584640 6 C s 184 -7.812351 7 C s
311 -7.820756 10 C s 126 -7.090609 5 C s
340 6.673975 11 C s 369 -6.362941 12 C s
97 6.152795 4 C s 209 5.964781 8 Br s
68 -4.841414 3 C s 282 4.852812 9 C s
Vector 268 Occ=0.000000D+00 E= 1.760001D+00
MO Center= 1.5D-01, -1.1D-01, -1.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.260589 5 C s 157 -9.228457 6 C py
186 -8.311095 7 C py 189 7.330569 7 C px
97 -6.861729 4 C s 369 6.589544 12 C s
39 -6.550922 2 C s 210 -6.059179 8 Br s
209 -5.961243 8 Br s 371 5.909445 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865021D+00
MO Center= -1.7D+00, 5.8D-01, -6.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.517210 12 C py 156 6.041372 6 C px
186 -5.879533 7 C py 68 5.808231 3 C s
40 -5.589523 2 C px 340 5.597437 11 C s
370 4.728916 12 C px 39 -4.538478 2 C s
369 4.461972 12 C s 157 -4.042333 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904875D+00
MO Center= -2.5D+00, 1.4D+00, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.480478 2 C dyz 385 -1.951849 12 C dxz
28 -1.710293 1 O dyz 84 1.627455 3 C dxz
171 -1.607375 6 C dxz 209 1.529651 8 Br s
144 -1.498190 5 C dyz 113 1.322719 4 C dxz
387 1.175396 12 C dyz 86 1.087940 3 C dyz
Vector 271 Occ=0.000000D+00 E= 1.916033D+00
MO Center= 2.4D-01, 1.3D+00, -4.7D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.312344 8 Br s 241 -8.211741 8 Br dxx
210 6.975805 8 Br s 208 -6.881583 8 Br s
126 6.514446 5 C s 246 -6.226910 8 Br dzz
244 -5.832523 8 Br dyy 157 -4.104900 6 C py
247 -3.866611 8 Br dxx 250 -3.604180 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930242D+00
MO Center= 4.1D-01, -5.6D-01, 5.9D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.210978 8 Br s 126 -11.022245 5 C s
68 -9.677467 3 C s 282 -9.498885 9 C s
155 9.150491 6 C s 97 8.980781 4 C s
371 -8.665058 12 C py 157 8.403885 6 C py
340 -8.118743 11 C s 39 8.074943 2 C s
Vector 273 Occ=0.000000D+00 E= 1.942806D+00
MO Center= -4.3D-01, -1.7D+00, -4.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.212034 8 Br s 210 11.320162 8 Br s
241 -9.758611 8 Br dxx 208 -9.001732 8 Br s
282 8.269705 9 C s 244 -8.200217 8 Br dyy
246 -8.192618 8 Br dzz 189 -5.302400 7 C px
247 -4.941706 8 Br dxx 312 -4.952228 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970155D+00
MO Center= 7.9D-01, -1.5D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.275100 8 Br s 210 15.364909 8 Br s
208 -14.001533 8 Br s 241 -13.953926 8 Br dxx
244 -13.008006 8 Br dyy 246 -12.436228 8 Br dzz
156 -9.397199 6 C px 282 8.614613 9 C s
252 -7.584994 8 Br dzz 340 7.554644 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990076D+00
MO Center= 1.5D+00, -1.5D-02, 9.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.423670 4 C s 126 -5.688273 5 C s
68 -5.538361 3 C s 157 4.288885 6 C py
39 3.618558 2 C s 69 -3.360809 3 C px
371 -3.246702 12 C py 112 -3.171014 4 C dxy
127 2.871176 5 C px 83 -2.832462 3 C dxy
Vector 276 Occ=0.000000D+00 E= 1.991347D+00
MO Center= 4.8D-01, 9.7D-01, -3.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.168701 4 C s 126 -8.074044 5 C s
68 -7.843060 3 C s 157 5.881250 6 C py
39 4.994089 2 C s 69 -4.917527 3 C px
112 -4.663967 4 C dxy 371 -4.348664 12 C py
83 -4.189068 3 C dxy 127 4.042363 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014382D+00
MO Center= -1.8D+00, 8.2D-01, -5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.143189 8 Br s 311 3.093391 10 C s
340 -2.993582 11 C s 55 -2.468406 2 C dxz
282 -2.384955 9 C s 184 1.947950 7 C s
371 -1.823370 12 C py 157 1.802406 6 C py
26 -1.770340 1 O dxz 68 -1.684688 3 C s
Vector 278 Occ=0.000000D+00 E= 2.016603D+00
MO Center= -9.3D-01, -1.3D+00, -8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.828318 10 C s 340 -10.875400 11 C s
209 10.744425 8 Br s 282 -9.108986 9 C s
369 6.373079 12 C s 184 6.293628 7 C s
283 5.292225 9 C px 157 5.189874 6 C py
185 -5.201135 7 C px 326 -5.212120 10 C dxy
Vector 279 Occ=0.000000D+00 E= 2.038344D+00
MO Center= 2.4D+00, -8.8D-01, 9.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.236912 8 Br fyyz 270 -2.146453 8 Br fyyz
262 -1.186523 8 Br fzzz 257 0.993354 8 Br fxyz
272 0.891972 8 Br fzzz 209 0.870962 8 Br s
267 -0.630461 8 Br fxyz 255 0.487246 8 Br fxxz
265 -0.470639 8 Br fxxz 144 -0.388928 5 C dyz
Vector 280 Occ=0.000000D+00 E= 2.065588D+00
MO Center= 3.4D-01, 4.0D-02, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.046195 8 Br s 210 4.331448 8 Br s
370 -3.657848 12 C px 241 -3.597638 8 Br dxx
246 -3.597493 8 Br dzz 340 -3.537283 11 C s
208 -3.375054 8 Br s 315 3.352286 10 C s
188 -3.116975 7 C s 189 -2.399675 7 C px
Vector 281 Occ=0.000000D+00 E= 2.068738D+00
MO Center= 1.9D+00, -5.9D-01, 9.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.102444 8 Br fxyz 267 -2.878181 8 Br fxyz
209 -2.142645 8 Br s 243 -1.588065 8 Br dxz
219 1.406468 8 Br pz 255 -1.352230 8 Br fxxz
237 1.296813 8 Br dxz 162 -1.045377 6 C pz
191 0.890938 7 C pz 55 0.873368 2 C dxz
Vector 282 Occ=0.000000D+00 E= 2.074883D+00
MO Center= 2.0D+00, -9.4D-01, 9.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.656806 8 Br pz 243 -2.617350 8 Br dxz
255 -2.239609 8 Br fxxz 237 2.151561 8 Br dxz
257 -2.161514 8 Br fxyz 209 -1.550313 8 Br s
216 1.523554 8 Br pz 270 -1.493402 8 Br fyyz
267 1.423834 8 Br fxyz 265 1.126563 8 Br fxxz
Vector 283 Occ=0.000000D+00 E= 2.084112D+00
MO Center= 1.5D+00, -9.3D-01, 4.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.115871 8 Br s 210 6.932895 8 Br s
244 -6.339959 8 Br dyy 208 -6.059838 8 Br s
282 5.866856 9 C s 184 -5.185866 7 C s
241 -5.103375 8 Br dxx 246 -4.977898 8 Br dzz
311 -4.850651 10 C s 340 4.254499 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107449D+00
MO Center= 7.7D-01, -3.1D-01, 9.3D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.653327 8 Br s 210 12.122085 8 Br s
369 -10.441440 12 C s 246 -9.654998 8 Br dzz
208 -9.468788 8 Br s 244 -8.436942 8 Br dyy
156 -8.198534 6 C px 241 -7.121733 8 Br dxx
370 -6.271203 12 C px 250 -5.541154 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.116158D+00
MO Center= 2.3D+00, -8.6D-01, 9.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.564650 8 Br s 255 -2.858272 8 Br fxxz
265 2.388831 8 Br fxxz 243 1.665720 8 Br dxz
260 1.403218 8 Br fyyz 249 -1.317797 8 Br dxz
210 1.240853 8 Br s 237 -1.203275 8 Br dxz
219 -1.151647 8 Br pz 208 -1.062975 8 Br s
Vector 286 Occ=0.000000D+00 E= 2.125325D+00
MO Center= 1.4D+00, -6.8D-02, 4.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.359839 7 C px 155 4.599490 6 C s
169 2.996231 6 C dxx 141 2.769957 5 C dxy
383 -2.735456 12 C dxx 209 2.679001 8 Br s
186 -2.632578 7 C py 157 -2.618154 6 C py
184 -2.468047 7 C s 315 -2.411641 10 C s
Vector 287 Occ=0.000000D+00 E= 2.146563D+00
MO Center= 9.5D-01, -4.3D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.947760 8 Br s 155 6.887163 6 C s
186 -6.692960 7 C py 184 -6.473521 7 C s
218 5.375476 8 Br py 157 -5.097785 6 C py
210 4.877306 8 Br s 156 3.456647 6 C px
283 -3.407067 9 C px 93 -3.386559 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180317D+00
MO Center= -5.1D-01, 1.3D-01, -3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.540233 12 C dyy 97 -4.184644 4 C s
40 -3.930915 2 C px 68 3.915262 3 C s
282 -3.674975 9 C s 126 3.572368 5 C s
430 -3.299669 17 H s 297 -3.175822 9 C dxy
209 3.150194 8 Br s 315 -3.025724 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217616D+00
MO Center= 1.4D+00, -1.5D-01, 4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.459174 8 Br s 155 -9.091915 6 C s
186 7.542805 7 C py 340 6.514407 11 C s
282 6.088770 9 C s 218 -5.932892 8 Br py
210 5.625639 8 Br s 189 -5.181918 7 C px
156 -4.248338 6 C px 311 -3.563002 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249499D+00
MO Center= -8.1D-01, 6.5D-01, -4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.232160 8 Br s 140 8.065040 5 C dxx
420 -7.135281 16 H s 122 6.417623 5 C s
114 -5.704513 4 C dyy 410 5.212588 15 H s
93 -4.985595 4 C s 210 4.613890 8 Br s
126 -4.493182 5 C s 172 -4.424711 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254866D+00
MO Center= 1.1D+00, -1.6D-01, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.906991 8 Br s 210 7.494728 8 Br s
155 -6.450668 6 C s 244 -5.063126 8 Br dyy
208 -4.981719 8 Br s 223 -4.787968 8 Br px
400 -4.779011 14 H s 246 -4.724734 8 Br dzz
268 4.259549 8 Br fxzz 241 -4.136980 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.295067D+00
MO Center= -4.2D-01, -1.7D-01, -3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.573155 10 C dyy 440 -7.534589 18 H s
209 7.426175 8 Br s 307 7.147681 10 C s
354 -6.499137 11 C dxx 410 -5.623936 15 H s
450 5.520209 19 H s 400 5.342978 14 H s
336 -5.303132 11 C s 114 5.081322 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339339D+00
MO Center= 2.5D+00, -9.2D-01, 9.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.561999 8 Br pz 216 15.214610 8 Br pz
222 -8.917660 8 Br pz 265 -8.662106 8 Br fxxz
270 -8.648289 8 Br fyyz 272 -8.647953 8 Br fzzz
255 -7.513988 8 Br fxxz 260 -7.483366 8 Br fyyz
262 -7.481550 8 Br fzzz 225 4.692759 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344694D+00
MO Center= -1.4D-01, -1.8D-01, -1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.288135 8 Br s 210 10.438433 8 Br s
184 -8.818833 7 C s 223 -6.503901 8 Br px
450 -6.154574 19 H s 39 -6.122991 2 C s
217 -5.923716 8 Br px 354 5.899162 11 C dxx
189 -5.568147 7 C px 384 5.060106 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368043D+00
MO Center= -1.6D+00, 6.1D-01, -6.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.314879 1 O s 184 -6.933388 7 C s
390 -6.938481 13 H s 155 6.800458 6 C s
218 5.822937 8 Br py 140 5.224981 5 C dxx
420 -5.229686 16 H s 12 4.596041 1 O py
410 4.434227 15 H s 170 4.394063 6 C dxy
Vector 296 Occ=0.000000D+00 E= 2.407227D+00
MO Center= -1.9D-01, 2.1D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.026010 8 Br s 184 -7.112584 7 C s
10 -7.025164 1 O s 210 6.210376 8 Br s
218 5.913461 8 Br py 223 -5.080987 8 Br px
217 -4.188379 8 Br px 384 3.739823 12 C dxy
390 3.755513 13 H s 254 -3.590343 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438316D+00
MO Center= -2.2D+00, 7.7D-01, -8.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.531358 8 Br s 10 -10.396647 1 O s
39 -8.003392 2 C s 53 7.701651 2 C dxx
354 7.681727 11 C dxx 369 7.043228 12 C s
450 -6.946694 19 H s 440 6.883861 18 H s
68 6.798638 3 C s 311 6.265538 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484361D+00
MO Center= 1.1D-01, 4.6D-01, -5.6D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.158767 5 C s 97 -9.150779 4 C s
282 -8.038845 9 C s 140 -7.786709 5 C dxx
209 7.819383 8 Br s 410 -7.523830 15 H s
420 7.282565 16 H s 112 6.671349 4 C dxy
114 6.169148 4 C dyy 186 -5.766395 7 C py
Vector 299 Occ=0.000000D+00 E= 2.495616D+00
MO Center= 4.5D-01, -1.1D-01, 3.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.244565 8 Br s 210 8.909737 8 Br s
185 -7.801599 7 C px 246 -5.724846 8 Br dzz
184 -5.654807 7 C s 217 -5.647907 8 Br px
244 -5.625638 8 Br dyy 170 5.305588 6 C dxy
208 -5.281087 8 Br s 189 -5.017054 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541267D+00
MO Center= 1.0D+00, -4.6D-01, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.736952 8 Br py 215 11.875367 8 Br py
264 -7.823783 8 Br fxxy 184 7.237189 7 C s
221 -7.047184 8 Br py 269 -7.026679 8 Br fyyy
311 7.049378 10 C s 271 -6.947812 8 Br fyzz
210 -6.620511 8 Br s 209 -6.556550 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562144D+00
MO Center= -1.4D+00, 9.7D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.986717 8 Br py 68 8.558944 3 C s
97 -8.334610 4 C s 215 7.431133 8 Br py
189 6.615387 7 C px 209 -6.054941 8 Br s
83 6.009430 3 C dxy 160 -5.672356 6 C px
54 5.601377 2 C dxy 112 5.623770 4 C dxy
Vector 302 Occ=0.000000D+00 E= 2.611662D+00
MO Center= -3.2D-01, 8.6D-02, -2.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.529302 8 Br s 184 9.057677 7 C s
209 -9.096836 8 Br s 217 9.090109 8 Br px
170 8.905204 6 C dxy 384 8.677006 12 C dxy
189 7.061675 7 C px 223 6.150712 8 Br px
155 -5.256182 6 C s 214 5.257547 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.633439D+00
MO Center= -7.8D-01, 6.4D-01, -4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -2.197710 8 Br pz 217 2.171846 8 Br px
170 2.151258 6 C dxy 384 2.097988 12 C dxy
210 -1.801058 8 Br s 184 1.758313 7 C s
189 1.448063 7 C px 223 1.314414 8 Br px
216 -1.267660 8 Br pz 214 1.257661 8 Br px
Vector 304 Occ=0.000000D+00 E= 2.649512D+00
MO Center= -8.2D-01, -3.1D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.603550 7 C pz 310 0.593480 10 C pz
219 0.571410 8 Br pz 281 0.559219 9 C pz
38 -0.540315 2 C pz 306 -0.522683 10 C pz
179 -0.507665 7 C pz 96 -0.503614 4 C pz
191 0.503993 7 C pz 339 0.503549 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778699D+00
MO Center= -1.8D+00, 8.4D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.989617 8 Br px 209 10.995770 8 Br s
214 6.875157 8 Br px 189 5.262929 7 C px
263 -4.286249 8 Br fxxx 266 -4.165890 8 Br fxyy
268 -4.181758 8 Br fxzz 210 -4.138458 8 Br s
220 -4.049638 8 Br px 39 3.904951 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791784D+00
MO Center= -1.6D+00, 4.0D-01, -8.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.232551 8 Br px 209 1.109359 8 Br s
376 -1.005464 12 C pz 67 0.919983 3 C pz
339 -0.859563 11 C pz 162 0.771601 6 C pz
214 0.707509 8 Br px 63 -0.681855 3 C pz
335 0.642582 11 C pz 368 -0.602269 12 C pz
Vector 307 Occ=0.000000D+00 E= 2.806753D+00
MO Center= -6.1D-01, -4.7D-01, -4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.247956 8 Br s 217 5.991548 8 Br px
214 3.432549 8 Br px 208 -2.348764 8 Br s
263 -2.293574 8 Br fxxx 268 -2.197033 8 Br fxzz
246 -2.143335 8 Br dzz 241 -2.116599 8 Br dxx
244 -2.080731 8 Br dyy 220 -2.030533 8 Br px
Vector 308 Occ=0.000000D+00 E= 2.812932D+00
MO Center= 6.9D-03, 5.2D-01, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.748023 8 Br s 217 14.520456 8 Br px
214 8.317511 8 Br px 208 -5.508353 8 Br s
263 -5.372934 8 Br fxxx 282 5.232784 9 C s
241 -5.202924 8 Br dxx 268 -5.084790 8 Br fxzz
246 -4.951238 8 Br dzz 220 -4.872652 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.820877D+00
MO Center= -2.5D-01, 1.0D+00, -4.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.929038 8 Br s 217 7.928727 8 Br px
214 4.541014 8 Br px 282 3.057072 9 C s
208 -2.952667 8 Br s 263 -2.897443 8 Br fxxx
241 -2.834544 8 Br dxx 268 -2.766532 8 Br fxzz
220 -2.653345 8 Br px 246 -2.632661 8 Br dzz
Vector 310 Occ=0.000000D+00 E= 2.838576D+00
MO Center= -8.5D-01, -5.9D-01, -5.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.104920 9 C pz 162 -0.816745 6 C pz
277 -0.788046 9 C pz 368 0.760064 12 C pz
376 0.762585 12 C pz 267 0.647154 8 Br fxyz
202 0.574653 7 C dyz 364 -0.536385 12 C pz
154 -0.531849 6 C pz 339 -0.516514 11 C pz
Vector 311 Occ=0.000000D+00 E= 2.841758D+00
MO Center= -7.9D-01, 7.6D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.882484 5 C pz 310 0.697089 10 C pz
67 -0.684883 3 C pz 121 -0.627592 5 C pz
96 -0.594313 4 C pz 38 0.556668 2 C pz
339 -0.544627 11 C pz 306 -0.497970 10 C pz
63 0.494600 3 C pz 46 0.486400 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895188D+00
MO Center= -6.6D-01, 1.8D+00, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.850342 12 C s 156 6.252229 6 C px
370 5.684296 12 C px 217 -5.423861 8 Br px
40 -4.635222 2 C px 155 -4.505786 6 C s
410 4.212827 15 H s 10 -4.123525 1 O s
68 3.915242 3 C s 189 -3.288569 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917182D+00
MO Center= -1.0D+00, -1.1D+00, -6.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.035831 8 Br s 155 -8.599745 6 C s
185 -6.326174 7 C px 39 6.226666 2 C s
217 5.197232 8 Br px 440 -4.966066 18 H s
157 4.632550 6 C py 184 4.556178 7 C s
370 4.042384 12 C px 208 -3.916870 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925409D+00
MO Center= -8.9D-01, 3.0D-01, -4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.032293 6 C pz 154 0.981069 6 C pz
38 -0.785520 2 C pz 368 0.779627 12 C pz
209 0.747088 8 Br s 150 -0.650552 6 C pz
202 -0.606902 7 C dyz 183 -0.603568 7 C pz
281 -0.584827 9 C pz 376 -0.585773 12 C pz
Vector 315 Occ=0.000000D+00 E= 3.026232D+00
MO Center= -7.2D-01, -5.9D-02, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.108834 8 Br s 217 5.043765 8 Br px
184 4.061602 7 C s 156 -3.386453 6 C px
369 -3.250246 12 C s 370 -3.240043 12 C px
214 2.907804 8 Br px 430 -2.857754 17 H s
186 2.597988 7 C py 283 2.597716 9 C px
Vector 316 Occ=0.000000D+00 E= 3.043044D+00
MO Center= -7.9D-01, 5.9D-01, -5.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.652128 9 C s 68 4.392474 3 C s
420 -4.154228 16 H s 157 3.712931 6 C py
127 3.681013 5 C px 126 -3.454286 5 C s
340 -3.469522 11 C s 341 -3.409867 11 C px
371 -3.390395 12 C py 450 -3.288527 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049775D+00
MO Center= -9.2D-01, 3.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.718985 8 Br fxyz 191 0.709241 7 C pz
162 -0.638175 6 C pz 51 0.627058 2 C dyz
323 0.612770 10 C dyz 379 0.596967 12 C dxz
165 -0.530073 6 C dxz 350 0.513715 11 C dxz
138 0.506440 5 C dyz 202 0.503022 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065107D+00
MO Center= -1.0D+00, -9.9D-01, -6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.320964 8 Br s 184 4.766904 7 C s
217 3.984124 8 Br px 282 -3.582279 9 C s
214 2.255603 8 Br px 283 2.220343 9 C px
185 -2.151522 7 C px 341 2.061972 11 C px
430 -2.023044 17 H s 156 -1.949573 6 C px
Vector 319 Occ=0.000000D+00 E= 3.079227D+00
MO Center= -4.1D-01, 1.6D+00, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.032457 8 Br s 39 -5.318329 2 C s
370 -4.743008 12 C px 155 4.496965 6 C s
217 3.760879 8 Br px 218 -3.684006 8 Br py
184 3.601017 7 C s 127 3.483288 5 C px
156 -3.285296 6 C px 208 -2.516080 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.083098D+00
MO Center= -8.7D-01, 5.5D-01, -5.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.180267 8 Br s 39 -1.439709 2 C s
155 1.361120 6 C s 370 -1.324281 12 C px
162 1.119125 6 C pz 217 1.108558 8 Br px
376 -1.039193 12 C pz 218 -1.020028 8 Br py
127 0.989548 5 C px 156 -0.911501 6 C px
Vector 321 Occ=0.000000D+00 E= 3.135057D+00
MO Center= -7.7D-01, 1.0D+00, -4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.120309 6 C pz 368 -0.968720 12 C pz
162 0.893112 6 C pz 158 -0.882431 6 C pz
376 -0.858823 12 C pz 372 0.798743 12 C pz
96 0.759317 4 C pz 67 -0.736067 3 C pz
150 -0.702500 6 C pz 115 -0.650285 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.151925D+00
MO Center= -8.2D-01, -2.6D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.962087 7 C pz 339 -0.899379 11 C pz
310 0.787749 10 C pz 387 -0.791110 12 C dyz
329 0.755150 10 C dyz 173 0.736920 6 C dyz
356 -0.725513 11 C dxz 300 -0.689397 9 C dyz
281 -0.684210 9 C pz 38 0.675996 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.206974D+00
MO Center= -1.7D+00, 9.0D-01, -7.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.020330 1 O s 68 -3.408326 3 C s
39 3.332174 2 C s 14 -2.972974 1 O s
156 2.827878 6 C px 40 2.311170 2 C px
155 2.237718 6 C s 186 -2.166449 7 C py
27 -1.837435 1 O dyy 29 -1.772241 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.209891D+00
MO Center= -9.6D-01, 2.7D-01, -6.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.954258 1 O s 323 -0.801958 10 C dyz
107 0.668629 4 C dxz 78 -0.630169 3 C dxz
138 0.628944 5 C dyz 294 -0.578046 9 C dyz
51 0.508747 2 C dyz 329 0.508887 10 C dyz
14 -0.489499 1 O s 39 0.491095 2 C s
Vector 325 Occ=0.000000D+00 E= 3.215783D+00
MO Center= -8.0D-01, 2.4D-02, -5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.838915 10 C dxz 292 0.787568 9 C dxz
109 0.663960 4 C dyz 352 -0.598578 11 C dyz
327 0.533821 10 C dxz 298 -0.529753 9 C dxz
196 -0.506936 7 C dyz 80 0.504137 3 C dyz
10 -0.487864 1 O s 368 0.484169 12 C pz
Vector 326 Occ=0.000000D+00 E= 3.226065D+00
MO Center= -1.0D+00, 1.5D-01, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.430216 7 C s 155 -4.290242 6 C s
340 4.099398 11 C s 68 4.006467 3 C s
282 3.848027 9 C s 186 3.299701 7 C py
209 -2.372827 8 Br s 10 -2.327501 1 O s
40 -2.270369 2 C px 440 -2.274104 18 H s
Vector 327 Occ=0.000000D+00 E= 3.256411D+00
MO Center= -9.8D-01, -8.8D-02, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.662772 6 C s 157 -4.535410 6 C py
185 3.887955 7 C px 370 -3.785412 12 C px
186 -3.544928 7 C py 184 -3.484647 7 C s
209 -3.450108 8 Br s 39 -3.314402 2 C s
371 2.546806 12 C py 41 2.433958 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297683D+00
MO Center= -8.7D-01, 1.8D+00, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.924231 5 C dxz 86 0.905798 3 C dyz
80 -0.844465 3 C dyz 49 0.800340 2 C dxz
115 -0.720022 4 C dyz 142 -0.663033 5 C dxz
51 0.653226 2 C dyz 109 0.606089 4 C dyz
57 -0.481711 2 C dyz 55 -0.455150 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307384D+00
MO Center= -1.3D+00, 7.0D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.961871 1 O s 369 -5.625098 12 C s
155 5.472020 6 C s 370 -5.092897 12 C px
68 -5.063548 3 C s 156 -4.765207 6 C px
40 3.536938 2 C px 217 -3.376626 8 Br px
184 3.152198 7 C s 210 2.103380 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314814D+00
MO Center= -1.0D+00, -9.0D-02, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.511053 7 C s 126 6.170951 5 C s
39 -5.945854 2 C s 156 -5.445099 6 C px
369 -4.337357 12 C s 370 -4.199834 12 C px
340 -3.982998 11 C s 68 3.008023 3 C s
97 -2.917254 4 C s 10 -2.722807 1 O s
Vector 331 Occ=0.000000D+00 E= 3.318075D+00
MO Center= -7.7D-01, -9.8D-01, -5.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.912695 9 C dyz 300 -0.894216 9 C dyz
350 -0.811686 11 C dxz 356 0.750607 11 C dxz
196 -0.704097 7 C dyz 202 0.633328 7 C dyz
327 -0.600661 10 C dxz 321 0.597222 10 C dxz
165 -0.508037 6 C dxz 194 -0.454607 7 C dxz
Vector 332 Occ=0.000000D+00 E= 3.335880D+00
MO Center= -1.7D+00, 2.8D-01, -8.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.211098 1 O s 282 -3.382673 9 C s
40 3.313546 2 C px 340 -3.248306 11 C s
370 -3.121239 12 C px 410 -2.926305 15 H s
384 -2.580999 12 C dxy 97 2.538268 4 C s
170 -2.310253 6 C dxy 371 -1.900913 12 C py
Vector 333 Occ=0.000000D+00 E= 3.355997D+00
MO Center= -1.0D+00, 6.3D-02, -6.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.037973 4 C s 369 -1.467747 12 C s
156 -1.169942 6 C px 10 1.008810 1 O s
155 0.844811 6 C s 370 -0.815327 12 C px
352 0.783826 11 C dyz 40 0.738112 2 C px
311 -0.732463 10 C s 69 -0.693606 3 C px
Vector 334 Occ=0.000000D+00 E= 3.360221D+00
MO Center= -8.5D-01, 7.9D-01, -5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.665494 4 C s 369 -4.928374 12 C s
10 4.533963 1 O s 156 -4.457906 6 C px
155 4.423332 6 C s 370 -3.398002 12 C px
69 -3.058058 3 C px 209 -3.047976 8 Br s
400 -2.999978 14 H s 40 2.848673 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371481D+00
MO Center= -5.9D-01, 9.3D-01, -3.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 1.768387 10 C s 155 -1.240216 6 C s
282 -1.013044 9 C s 167 0.863287 6 C dyz
78 -0.822780 3 C dxz 138 -0.757109 5 C dyz
369 0.717006 12 C s 430 -0.681479 17 H s
126 0.648088 5 C s 370 0.650118 12 C px
Vector 336 Occ=0.000000D+00 E= 3.378698D+00
MO Center= -8.0D-01, -3.9D-02, -5.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.450156 10 C s 155 -6.665154 6 C s
282 -6.180218 9 C s 217 -3.993326 8 Br px
430 -3.973065 17 H s 126 3.737392 5 C s
450 -3.635621 19 H s 369 3.349348 12 C s
283 3.267879 9 C px 185 -3.224589 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385102D+00
MO Center= -8.0D-01, 9.1D-01, -5.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.999135 6 C dxy 384 2.895977 12 C dxy
68 2.855283 3 C s 209 -2.400538 8 Br s
369 2.392660 12 C s 217 -2.206860 8 Br px
440 2.032007 18 H s 39 -1.984743 2 C s
103 -1.720424 4 C py 54 1.694172 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395488D+00
MO Center= -1.1D+00, 5.7D-01, -6.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.391886 12 C s 155 5.866409 6 C s
68 -3.674624 3 C s 311 -3.667275 10 C s
282 -3.563758 9 C s 186 -3.366010 7 C py
39 3.223778 2 C s 97 -3.018045 4 C s
156 2.923476 6 C px 209 2.126301 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408737D+00
MO Center= -1.1D+00, 5.5D-01, -6.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.463348 12 C s 39 -4.827575 2 C s
340 -4.746401 11 C s 282 -3.847745 9 C s
155 3.410033 6 C s 40 -3.246882 2 C px
341 -3.241228 11 C px 97 -2.729171 4 C s
440 2.506453 18 H s 209 -2.367968 8 Br s
Vector 340 Occ=0.000000D+00 E= 3.440410D+00
MO Center= -3.0D-01, 5.8D-01, -3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.402827 7 C s 282 -3.946761 9 C s
284 -2.793973 9 C py 39 -2.773279 2 C s
185 -2.688619 7 C px 370 -2.607866 12 C px
156 -2.578295 6 C px 209 2.394936 8 Br s
311 2.302485 10 C s 430 -2.313965 17 H s
Vector 341 Occ=0.000000D+00 E= 3.459821D+00
MO Center= -1.3D+00, 5.7D-01, -6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.874867 6 C pz 372 -0.790430 12 C pz
51 0.785288 2 C dyz 107 -0.773979 4 C dxz
55 0.762182 2 C dxz 292 -0.733826 9 C dxz
352 -0.735619 11 C dyz 49 -0.723425 2 C dxz
376 0.711355 12 C pz 162 -0.681458 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472596D+00
MO Center= -6.8D-01, -2.3D-01, -5.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.561146 10 C s 282 -6.076673 9 C s
217 4.622045 8 Br px 369 4.638495 12 C s
155 -4.349147 6 C s 340 -3.862696 11 C s
126 3.515977 5 C s 39 -3.260826 2 C s
313 2.765232 10 C py 214 2.573304 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492558D+00
MO Center= -4.7D-01, -2.8D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.766676 10 C dxz 187 0.759665 7 C pz
294 0.757289 9 C dyz 285 -0.706260 9 C pz
196 0.692832 7 C dyz 171 -0.683731 6 C dxz
300 -0.638309 9 C dyz 165 0.627874 6 C dxz
372 -0.613877 12 C pz 68 -0.578203 3 C s
Vector 344 Occ=0.000000D+00 E= 3.497806D+00
MO Center= -8.5D-01, -9.8D-02, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.657582 3 C s 97 -5.910653 4 C s
340 5.645080 11 C s 40 -4.357122 2 C px
217 -4.169273 8 Br px 311 -3.977216 10 C s
39 -3.587954 2 C s 370 3.263065 12 C px
155 -3.205892 6 C s 70 -3.177647 3 C py
Vector 345 Occ=0.000000D+00 E= 3.510751D+00
MO Center= -6.3D-01, 4.5D-01, -4.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.205628 11 C s 369 -6.811870 12 C s
311 -5.983337 10 C s 97 5.719190 4 C s
68 -5.504787 3 C s 126 -5.290823 5 C s
155 5.157535 6 C s 157 5.071594 6 C py
282 4.916182 9 C s 313 -4.311736 10 C py
Vector 346 Occ=0.000000D+00 E= 3.528725D+00
MO Center= -1.1D+00, 6.2D-01, -6.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.477075 5 C s 371 -4.537022 12 C py
97 -3.471762 4 C s 99 2.705409 4 C py
10 2.648602 1 O s 40 2.585815 2 C px
156 -2.401968 6 C px 341 -2.347080 11 C px
185 2.229894 7 C px 284 2.199343 9 C py
Vector 347 Occ=0.000000D+00 E= 3.531637D+00
MO Center= -1.1D+00, 6.1D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.512381 5 C s 371 -3.870423 12 C py
40 2.636505 2 C px 282 2.643855 9 C s
10 2.594589 1 O s 156 -2.573971 6 C px
97 -2.475109 4 C s 99 2.224180 4 C py
284 2.202453 9 C py 185 2.186374 7 C px
Vector 348 Occ=0.000000D+00 E= 3.547582D+00
MO Center= -8.2D-01, 2.9D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.286622 10 C s 369 10.194685 12 C s
97 -9.756008 4 C s 68 9.643182 3 C s
155 -9.100230 6 C s 282 -8.990661 9 C s
340 -6.427417 11 C s 370 6.263783 12 C px
156 5.966117 6 C px 184 5.111855 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568611D+00
MO Center= -8.8D-01, 1.7D-01, -5.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.979764 9 C dxz 84 0.900363 3 C dxz
113 0.861407 4 C dxz 292 0.849918 9 C dxz
327 -0.847574 10 C dxz 78 -0.753369 3 C dxz
381 0.749888 12 C dyz 107 -0.728961 4 C dxz
387 -0.724146 12 C dyz 321 0.686045 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580582D+00
MO Center= -8.7D-01, 1.1D-01, -5.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.369967 11 C s 97 -3.790057 4 C s
184 -3.651089 7 C s 311 -2.810308 10 C s
217 -2.686354 8 Br px 39 -2.581165 2 C s
127 -2.589240 5 C px 99 2.196525 4 C py
371 2.175436 12 C py 126 2.103392 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589385D+00
MO Center= -1.0D+00, 1.1D+00, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.022553 6 C dxz 57 0.964934 2 C dyz
165 -0.870519 6 C dxz 144 0.821466 5 C dyz
51 -0.757995 2 C dyz 86 0.725759 3 C dyz
55 0.716814 2 C dxz 138 -0.704598 5 C dyz
142 -0.690206 5 C dxz 49 -0.652945 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599414D+00
MO Center= -7.6D-01, 4.3D-01, -5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.156024 12 C dxz 162 1.012974 6 C pz
376 -0.929407 12 C pz 379 -0.917895 12 C dxz
171 0.768433 6 C dxz 115 -0.694898 4 C dyz
113 0.684427 4 C dxz 107 -0.677461 4 C dxz
109 0.671279 4 C dyz 329 -0.659230 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616762D+00
MO Center= -8.9D-01, -5.6D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.060510 7 C dyz 162 0.963900 6 C pz
196 -0.931243 7 C dyz 358 0.877625 11 C dyz
356 -0.836392 11 C dxz 352 -0.813338 11 C dyz
385 0.816102 12 C dxz 379 -0.688722 12 C dxz
376 -0.681812 12 C pz 329 0.657160 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622381D+00
MO Center= -7.6D-01, 1.9D-01, -5.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.882018 3 C s 39 -6.103515 2 C s
282 -5.929872 9 C s 369 5.284994 12 C s
156 4.942624 6 C px 184 4.742730 7 C s
155 -4.453882 6 C s 370 4.050928 12 C px
185 -3.057288 7 C px 340 2.957910 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632417D+00
MO Center= -1.0D+00, -2.7D-02, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.388464 5 C s 184 -4.316051 7 C s
97 -4.053080 4 C s 282 3.363802 9 C s
369 2.631413 12 C s 189 -2.518449 7 C px
127 -2.178176 5 C px 342 -2.168095 11 C py
160 1.982810 6 C px 10 1.962040 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657851D+00
MO Center= -1.0D+00, -4.9D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.282818 11 C dxz 387 1.271589 12 C dyz
381 -0.961946 12 C dyz 142 0.817902 5 C dxz
343 0.797549 11 C pz 329 -0.781527 10 C dyz
372 -0.742922 12 C pz 327 -0.712937 10 C dxz
173 0.708604 6 C dyz 350 -0.702682 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.671667D+00
MO Center= -7.3D-01, 5.5D-01, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.867147 6 C s 369 -8.521930 12 C s
311 -7.470834 10 C s 97 7.205702 4 C s
282 6.123396 9 C s 126 -4.841362 5 C s
340 4.784853 11 C s 68 -4.522645 3 C s
370 -4.155819 12 C px 184 -4.089035 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691300D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.588914 2 C dxz 86 1.317514 3 C dyz
115 -1.234002 4 C dyz 142 1.146400 5 C dxz
158 1.129468 6 C pz 200 1.082594 7 C dxz
387 -1.016430 12 C dyz 372 -0.999526 12 C pz
42 0.973947 2 C pz 71 -0.961892 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717722D+00
MO Center= -9.8D-01, 6.4D-01, -5.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.171801 9 C dyz 200 1.076174 7 C dxz
329 -0.990792 10 C dyz 86 -0.898575 3 C dyz
115 0.887087 4 C dyz 144 0.871384 5 C dyz
340 0.757858 11 C s 138 -0.738624 5 C dyz
57 -0.730571 2 C dyz 113 -0.721053 4 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727402D+00
MO Center= -1.2D+00, 5.0D-01, -6.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.282920 11 C s 157 -10.982896 6 C py
126 9.745295 5 C s 371 9.774032 12 C py
369 -9.649542 12 C s 185 6.493098 7 C px
184 -6.104533 7 C s 156 -5.213708 6 C px
282 5.016951 9 C s 128 -4.198514 5 C py
Vector 361 Occ=0.000000D+00 E= 3.739990D+00
MO Center= -1.0D+00, 7.5D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.391699 5 C s 39 -11.413960 2 C s
157 -9.211965 6 C py 371 9.081166 12 C py
97 -8.676848 4 C s 68 8.338275 3 C s
340 7.297178 11 C s 40 -5.953242 2 C px
185 5.506261 7 C px 311 -5.326127 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750177D+00
MO Center= -5.5D-01, 1.3D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.047755 7 C s 39 8.146902 2 C s
282 -6.944673 9 C s 155 -6.560404 6 C s
68 -6.527722 3 C s 311 6.442025 10 C s
97 6.278109 4 C s 340 -6.180258 11 C s
371 -3.985061 12 C py 370 3.923381 12 C px
Vector 363 Occ=0.000000D+00 E= 3.775501D+00
MO Center= -1.3D+00, 4.7D-01, -6.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.176336 3 C s 39 7.013621 2 C s
126 -5.602005 5 C s 97 4.993200 4 C s
282 -4.345302 9 C s 184 4.315004 7 C s
155 3.739748 6 C s 369 -3.490144 12 C s
157 3.412166 6 C py 70 3.290089 3 C py
Vector 364 Occ=0.000000D+00 E= 3.777770D+00
MO Center= -1.8D+00, 7.9D-01, -6.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.584292 3 C s 39 4.283379 2 C s
126 -3.541333 5 C s 97 3.098357 4 C s
282 -2.881186 9 C s 184 2.735136 7 C s
155 2.491219 6 C s 369 -2.172681 12 C s
157 2.154062 6 C py 127 2.140871 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816335D+00
MO Center= -6.9D-01, -1.2D-01, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.472958 6 C dyz 387 -2.269239 12 C dyz
202 1.533574 7 C dyz 298 1.344871 9 C dxz
358 -1.216267 11 C dyz 142 1.181536 5 C dxz
327 1.185304 10 C dxz 55 1.109117 2 C dxz
171 -1.100115 6 C dxz 167 -1.082724 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834749D+00
MO Center= -9.6D-01, 1.5D+00, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.433584 7 C s 155 14.193698 6 C s
340 13.614461 11 C s 369 -13.182879 12 C s
311 -10.794322 10 C s 282 10.357602 9 C s
371 7.049349 12 C py 157 -6.656138 6 C py
341 5.384291 11 C px 185 4.421275 7 C px
Vector 367 Occ=0.000000D+00 E= 3.852814D+00
MO Center= -1.6D+00, 8.2D-01, -6.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.851294 6 C s 369 -3.862719 12 C s
39 2.889414 2 C s 126 -2.714648 5 C s
68 -2.396064 3 C s 97 2.331927 4 C s
385 2.135534 12 C dxz 171 1.926259 6 C dxz
184 -1.907542 7 C s 57 -1.720999 2 C dyz
Vector 368 Occ=0.000000D+00 E= 3.857533D+00
MO Center= -1.0D+00, -7.5D-01, -6.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.073693 6 C s 369 -12.772236 12 C s
39 9.322743 2 C s 126 -9.288112 5 C s
68 -7.720382 3 C s 97 7.488828 4 C s
184 -6.688870 7 C s 340 5.177799 11 C s
40 4.433724 2 C px 311 -4.400587 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879440D+00
MO Center= -6.6D-01, 2.8D-01, -4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.435965 12 C s 155 -12.631788 6 C s
126 12.500296 5 C s 39 -12.336659 2 C s
68 11.433781 3 C s 97 -9.460160 4 C s
157 -9.087275 6 C py 127 -6.242099 5 C px
186 -4.485494 7 C py 156 4.363578 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909628D+00
MO Center= -8.6D-01, 7.7D-01, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.262516 12 C s 155 16.680292 6 C s
39 9.763975 2 C s 68 -9.158122 3 C s
184 -8.588852 7 C s 112 6.435769 4 C dxy
370 -6.429728 12 C px 40 6.197723 2 C px
97 6.103634 4 C s 156 -5.993597 6 C px
Vector 371 Occ=0.000000D+00 E= 3.932949D+00
MO Center= -9.5D-01, -6.5D-02, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.176943 7 C s 39 10.448616 2 C s
170 -9.273275 6 C dxy 282 -9.089220 9 C s
384 -8.972329 12 C dxy 311 7.717315 10 C s
326 7.668720 10 C dxy 155 -7.259390 6 C s
340 -7.114464 11 C s 97 6.661148 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954949D+00
MO Center= -1.1D+00, 2.3D+00, -6.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.773790 14 H pz 408 -0.662111 14 H pz
415 0.648901 15 H pz 80 -0.551289 3 C dyz
86 0.543780 3 C dyz 418 -0.506464 15 H pz
109 -0.479256 4 C dyz 200 -0.446183 7 C dxz
173 0.369499 6 C dyz 84 -0.359150 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967465D+00
MO Center= -1.5D+00, -1.3D+00, -9.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832061 6 C pz 445 0.813698 18 H pz
376 -0.698289 12 C pz 448 -0.666009 18 H pz
191 -0.638507 7 C pz 323 0.593644 10 C dyz
329 -0.482294 10 C dyz 455 0.466881 19 H pz
387 -0.434354 12 C dyz 435 0.426745 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998396D+00
MO Center= -6.4D-01, 1.8D+00, -4.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.700501 14 H pz 408 -0.660936 14 H pz
86 0.622009 3 C dyz 415 -0.619547 15 H pz
418 0.561542 15 H pz 435 -0.510514 17 H pz
115 -0.501196 4 C dyz 300 0.490457 9 C dyz
438 0.487186 17 H pz 80 -0.472688 3 C dyz
Vector 375 Occ=0.000000D+00 E= 3.999848D+00
MO Center= -8.0D-01, -8.3D-01, -5.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.752384 17 H pz 356 0.712835 11 C dxz
438 -0.675300 17 H pz 455 -0.620076 19 H pz
350 -0.593683 11 C dxz 458 0.577052 19 H pz
300 -0.552352 9 C dyz 387 0.527640 12 C dyz
68 0.521315 3 C s 294 0.517938 9 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006974D+00
MO Center= -1.2D+00, 1.4D+00, -6.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.012997 4 C s 68 5.968892 3 C s
112 5.112427 4 C dxy 410 -4.026425 15 H s
83 3.366481 3 C dxy 326 3.156092 10 C dxy
126 2.986001 5 C s 369 2.877128 12 C s
128 2.814788 5 C py 370 2.779520 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021212D+00
MO Center= -1.1D+00, -9.5D-01, -7.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.681007 10 C dyz 445 -0.646541 18 H pz
448 0.641262 18 H pz 356 -0.609140 11 C dxz
455 0.609370 19 H pz 458 -0.580720 19 H pz
142 0.519780 5 C dxz 323 -0.479801 10 C dyz
425 0.481379 16 H pz 435 0.467122 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041506D+00
MO Center= 1.5D-01, 9.4D-01, -2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.063692 6 C pz 425 -0.907374 16 H pz
376 -0.873424 12 C pz 428 0.856909 16 H pz
142 -0.762258 5 C dxz 136 0.643061 5 C dxz
129 -0.582482 5 C pz 191 -0.555920 7 C pz
455 0.504418 19 H pz 158 0.492831 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042617D+00
MO Center= -2.4D+00, 1.2D+00, -8.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.147784 2 C s 369 -5.523275 12 C s
97 3.972976 4 C s 365 2.989374 12 C s
282 -2.698596 9 C s 68 -2.374991 3 C s
386 2.372614 12 C dyy 126 -2.327845 5 C s
430 -2.275762 17 H s 297 -2.232231 9 C dxy
Vector 380 Occ=0.000000D+00 E= 4.045262D+00
MO Center= -9.9D-01, 1.0D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.914759 6 C s 340 5.686081 11 C s
184 -5.488855 7 C s 369 -4.946806 12 C s
311 -4.659542 10 C s 140 3.847121 5 C dxx
126 -3.732706 5 C s 420 -3.481954 16 H s
39 3.202121 2 C s 97 3.137940 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065858D+00
MO Center= -8.5D-01, 3.6D-01, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.899623 6 C s 369 -6.033869 12 C s
126 -4.891063 5 C s 97 3.723798 4 C s
140 3.495033 5 C dxx 420 -3.440748 16 H s
370 -3.248674 12 C px 311 -2.805766 10 C s
39 2.616413 2 C s 156 -2.627502 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100036D+00
MO Center= -5.8D-01, 4.5D-01, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.586863 5 C s 97 -7.233160 4 C s
39 -6.802845 2 C s 68 5.578523 3 C s
430 -4.483158 17 H s 122 -4.161629 5 C s
140 -4.097095 5 C dxx 157 -4.031498 6 C py
299 3.866258 9 C dyy 278 3.743411 9 C s
Vector 383 Occ=0.000000D+00 E= 4.122805D+00
MO Center= -8.6D-01, -1.7D-01, -5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.970311 11 C s 311 -5.747618 10 C s
371 4.174805 12 C py 184 -3.953122 7 C s
354 -3.892859 11 C dxx 450 3.903124 19 H s
40 -3.542522 2 C px 170 3.120481 6 C dxy
336 -2.988060 11 C s 10 -2.932636 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139354D+00
MO Center= -1.0D+00, 3.9D-01, -6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.703726 9 C s 311 -11.733198 10 C s
369 -10.467454 12 C s 155 9.289500 6 C s
184 -8.696716 7 C s 68 -8.211307 3 C s
340 7.387991 11 C s 97 5.602198 4 C s
39 5.175771 2 C s 307 4.461169 10 C s
Vector 385 Occ=0.000000D+00 E= 4.164993D+00
MO Center= -1.3D+00, 5.2D-01, -6.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.293456 11 C s 68 6.859125 3 C s
282 6.824776 9 C s 311 -6.523543 10 C s
126 5.457540 5 C s 184 -5.254088 7 C s
39 -4.920413 2 C s 369 -4.483242 12 C s
386 4.005169 12 C dyy 97 -3.940713 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201283D+00
MO Center= -6.9D-01, 4.9D-01, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.237240 4 C s 68 -5.475426 3 C s
93 -5.247245 4 C s 311 5.230995 10 C s
126 -4.093220 5 C s 307 -4.016757 10 C s
114 -3.400800 4 C dyy 111 -3.288642 4 C dxx
410 3.066566 15 H s 340 -2.968966 11 C s
Vector 387 Occ=0.000000D+00 E= 4.216399D+00
MO Center= -9.5D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.993052 10 C s 282 -5.584874 9 C s
340 -5.477889 11 C s 172 -3.314361 6 C dyy
184 3.262184 7 C s 157 2.975973 6 C py
297 2.740819 9 C dxy 83 -2.671244 3 C dxy
126 -2.630824 5 C s 326 2.631735 10 C dxy
Vector 388 Occ=0.000000D+00 E= 4.232640D+00
MO Center= -1.1D+00, 5.0D-03, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.412313 6 C s 68 -5.835469 3 C s
282 -5.732740 9 C s 126 -5.684100 5 C s
97 4.818717 4 C s 369 4.510049 12 C s
340 -3.840648 11 C s 170 -3.131909 6 C dxy
186 -2.993689 7 C py 420 2.941267 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261130D+00
MO Center= -7.9D-01, -2.5D-01, -5.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.792894 7 C s 68 -5.925579 3 C s
282 -5.801060 9 C s 39 5.680628 2 C s
369 -4.633737 12 C s 354 3.728566 11 C dxx
40 3.543305 2 C px 450 -3.397108 19 H s
217 3.246500 8 Br px 140 3.151634 5 C dxx
Vector 390 Occ=0.000000D+00 E= 4.269407D+00
MO Center= -2.5D+00, 2.5D-01, -9.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.653989 10 C s 41 3.167565 2 C py
68 -2.910742 3 C s 315 -2.708290 10 C s
186 2.441995 7 C py 283 2.428778 9 C px
371 2.297257 12 C py 101 2.200385 4 C s
140 2.199240 5 C dxx 83 -1.981649 3 C dxy
Vector 391 Occ=0.000000D+00 E= 4.287596D+00
MO Center= -9.8D-01, 1.5D+00, -5.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.715485 4 C s 369 -3.471844 12 C s
126 -3.154251 5 C s 184 2.999598 7 C s
450 -3.007626 19 H s 420 -2.840211 16 H s
41 -2.689581 2 C py 122 2.690820 5 C s
127 2.678010 5 C px 155 -2.687117 6 C s
Vector 392 Occ=0.000000D+00 E= 4.314964D+00
MO Center= -1.2D+00, 1.2D+00, -6.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.711424 6 C s 369 -4.140751 12 C s
97 4.036651 4 C s 283 -3.880503 9 C px
69 -3.838754 3 C px 311 -3.654258 10 C s
98 -3.593778 4 C px 312 -3.349451 10 C px
186 -2.974985 7 C py 340 2.763419 11 C s
Vector 393 Occ=0.000000D+00 E= 4.353757D+00
MO Center= -3.3D-01, 8.5D-01, -3.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.332309 6 C s 128 5.885838 5 C py
369 5.349514 12 C s 98 -4.686996 4 C px
157 4.494654 6 C py 41 -4.297484 2 C py
69 -4.140481 3 C px 156 3.811319 6 C px
186 3.738629 7 C py 184 -3.662936 7 C s
Vector 394 Occ=0.000000D+00 E= 4.367256D+00
MO Center= -1.1D+00, 8.7D-01, -5.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.063739 5 C s 41 5.614082 2 C py
369 5.491525 12 C s 69 4.485468 3 C px
39 4.163425 2 C s 98 4.167233 4 C px
128 -3.980835 5 C py 68 -3.765731 3 C s
297 -3.493642 9 C dxy 155 -3.450161 6 C s
Vector 395 Occ=0.000000D+00 E= 4.386933D+00
MO Center= -7.1D-01, -4.1D-01, -5.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.201266 6 C px 370 8.635216 12 C px
186 -7.239619 7 C py 342 7.266346 11 C py
312 -5.882526 10 C px 39 5.698981 2 C s
340 -5.575111 11 C s 283 -5.404905 9 C px
311 4.039915 10 C s 128 3.892922 5 C py
Vector 396 Occ=0.000000D+00 E= 4.407999D+00
MO Center= -1.9D+00, -3.9D-01, -9.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.294377 12 C px 156 8.113391 6 C px
342 5.820786 11 C py 155 -5.399215 6 C s
126 4.646315 5 C s 371 4.543585 12 C py
186 -4.433253 7 C py 157 -4.082425 6 C py
312 -3.962542 10 C px 41 -3.245925 2 C py
Vector 397 Occ=0.000000D+00 E= 4.419883D+00
MO Center= -2.0D-01, 2.3D-01, -3.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.322319 12 C px 156 7.972056 6 C px
41 -5.495925 2 C py 128 5.335684 5 C py
218 4.724409 8 Br py 198 4.549824 7 C dxx
217 -3.967232 8 Br px 186 -3.649541 7 C py
98 -3.612385 4 C px 299 -2.932221 9 C dyy
Vector 398 Occ=0.000000D+00 E= 4.452592D+00
MO Center= -3.3D-01, 6.0D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.541974 7 C s 218 5.674351 8 Br py
420 4.780267 16 H s 140 -4.733394 5 C dxx
39 -4.254349 2 C s 410 -4.140017 15 H s
217 4.096157 8 Br px 450 -4.088508 19 H s
354 3.876914 11 C dxx 180 -3.660832 7 C s
Vector 399 Occ=0.000000D+00 E= 4.464042D+00
MO Center= 2.5D+00, -9.2D-01, 9.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.616585 8 Br pz 216 21.206060 8 Br pz
255 -14.218878 8 Br fxxz 260 -14.258430 8 Br fyyz
262 -14.271693 8 Br fzzz 265 -10.014470 8 Br fxxz
270 -9.979708 8 Br fyyz 272 -9.963360 8 Br fzzz
222 -9.235782 8 Br pz 225 4.002410 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587810D+00
MO Center= -4.0D-01, -4.5D-01, -3.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.152762 8 Br py 215 7.606447 8 Br py
340 6.907618 11 C s 384 6.430397 12 C dxy
184 -6.265695 7 C s 170 6.028621 6 C dxy
217 -5.849126 8 Br px 357 -5.663086 11 C dyy
307 5.331702 10 C s 336 -5.270838 11 C s
Vector 401 Occ=0.000000D+00 E= 4.605885D+00
MO Center= 1.4D+00, -5.9D-01, 4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.554527 8 Br py 215 18.589736 8 Br py
259 -12.250792 8 Br fyyy 261 -12.236240 8 Br fyzz
254 -12.130384 8 Br fxxy 271 -9.344051 8 Br fyzz
269 -9.288402 8 Br fyyy 264 -9.088809 8 Br fxxy
221 -8.407412 8 Br py 184 4.745185 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632524D+00
MO Center= -4.8D-01, 5.8D-01, -3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.595723 8 Br py 215 8.372844 8 Br py
126 7.273754 5 C s 97 -6.498161 4 C s
39 -5.750495 2 C s 259 -5.626155 8 Br fyyy
254 -5.563041 8 Br fxxy 261 -5.487910 8 Br fyzz
170 5.078887 6 C dxy 384 4.930635 12 C dxy
Vector 403 Occ=0.000000D+00 E= 4.640251D+00
MO Center= -5.1D-01, 1.2D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.618233 8 Br py 215 7.327871 8 Br py
39 5.668535 2 C s 169 -5.187042 6 C dxx
151 -4.987449 6 C s 155 4.973688 6 C s
254 -4.873151 8 Br fxxy 261 -4.828155 8 Br fyzz
259 -4.796860 8 Br fyyy 383 4.796256 12 C dxx
Vector 404 Occ=0.000000D+00 E= 4.705601D+00
MO Center= -5.6D-01, 1.0D+00, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.434893 6 C s 68 -6.041703 3 C s
384 -5.822516 12 C dxy 170 -5.302863 6 C dxy
97 5.149224 4 C s 56 -5.103039 2 C dyy
83 4.974427 3 C dxy 151 -4.878654 6 C s
143 4.468544 5 C dyy 383 4.349948 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.735931D+00
MO Center= -8.3D-01, 3.7D-01, -5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.700432 5 C s 68 3.415174 3 C s
170 3.427003 6 C dxy 209 -2.885267 8 Br s
218 2.816999 8 Br py 56 2.364301 2 C dyy
64 -2.371532 3 C s 143 -2.303823 5 C dyy
155 -2.188798 6 C s 39 -2.155570 2 C s
Vector 406 Occ=0.000000D+00 E= 4.807566D+00
MO Center= 1.2D-01, -8.5D-01, -1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.479168 8 Br px 210 -9.979745 8 Br s
214 8.905708 8 Br px 282 8.601235 9 C s
369 -7.173021 12 C s 189 6.639373 7 C px
253 -6.160054 8 Br fxxx 258 -5.955449 8 Br fxzz
209 -5.814563 8 Br s 155 5.655873 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875540D+00
MO Center= -1.2D-01, 5.8D-01, -1.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.728438 8 Br px 214 9.550099 8 Br px
210 -8.450969 8 Br s 253 -6.489613 8 Br fxxx
258 -6.217078 8 Br fxzz 256 -6.152622 8 Br fxyy
209 -5.116690 8 Br s 268 -4.992879 8 Br fxzz
189 4.954891 7 C px 266 -4.706152 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.923975D+00
MO Center= -3.2D-01, -1.7D-01, -3.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.348200 8 Br px 210 -4.519983 8 Br s
214 3.386414 8 Br px 209 -3.111939 8 Br s
189 2.910559 7 C px 155 2.600399 6 C s
253 -2.579649 8 Br fxxx 258 -2.337719 8 Br fxzz
256 -2.217851 8 Br fxyy 184 -2.127115 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032830D+00
MO Center= 3.5D-01, -7.1D-01, -5.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.968965 8 Br px 214 20.640410 8 Br px
258 -12.809261 8 Br fxzz 256 -12.727523 8 Br fxyy
253 -12.494882 8 Br fxxx 209 11.214282 8 Br s
266 -11.014520 8 Br fxyy 268 -11.007584 8 Br fxzz
263 -10.383336 8 Br fxxx 220 -9.760443 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.033066D+00
MO Center= -2.5D+00, 8.2D-01, -8.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.005769 8 Br px 214 10.875304 8 Br px
258 -6.748677 8 Br fxzz 256 -6.704533 8 Br fxyy
253 -6.588369 8 Br fxxx 209 5.880232 8 Br s
266 -5.806510 8 Br fxyy 268 -5.805077 8 Br fxzz
263 -5.470295 8 Br fxxx 220 -5.143883 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110066D+00
MO Center= -7.9D-01, 2.1D+00, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.528906 8 Br px 214 4.083275 8 Br px
256 -2.634764 8 Br fxyy 189 2.568295 7 C px
258 -2.474418 8 Br fxzz 155 2.426612 6 C s
253 -2.434913 8 Br fxxx 112 2.379208 4 C dxy
210 -2.344688 8 Br s 370 -2.231818 12 C px
Vector 412 Occ=0.000000D+00 E= 5.141838D+00
MO Center= -7.7D-01, -6.6D-01, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.037069 8 Br px 214 10.380719 8 Br px
209 10.210705 8 Br s 258 -6.347126 8 Br fxzz
256 -6.285913 8 Br fxyy 253 -6.038802 8 Br fxxx
266 -5.782454 8 Br fxyy 268 -5.680914 8 Br fxzz
263 -5.621923 8 Br fxxx 220 -5.006064 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.213622D+00
MO Center= 1.5D-01, 1.7D+00, -1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.927416 15 H s 140 -3.880144 5 C dxx
114 3.742403 4 C dyy 112 3.689435 4 C dxy
83 2.945380 3 C dxy 122 -2.852096 5 C s
93 2.673280 4 C s 420 2.502315 16 H s
157 2.484277 6 C py 369 -2.404583 12 C s
Vector 414 Occ=0.000000D+00 E= 5.224864D+00
MO Center= -1.1D+00, -4.4D-01, -7.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.496800 10 C dyy 297 3.435741 9 C dxy
354 -3.438547 11 C dxx 217 3.399540 8 Br px
430 3.021038 17 H s 307 2.889393 10 C s
440 -2.539585 18 H s 450 2.499981 19 H s
157 2.224105 6 C py 140 2.203702 5 C dxx
Vector 415 Occ=0.000000D+00 E= 5.228927D+00
MO Center= -7.2D-01, -6.2D-01, -5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.784886 8 Br px 209 6.832993 8 Br s
214 6.433760 8 Br px 256 -3.820358 8 Br fxyy
258 -3.781666 8 Br fxzz 184 3.737685 7 C s
440 -3.699550 18 H s 253 -3.538432 8 Br fxxx
326 3.550492 10 C dxy 266 -3.476470 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318312D+00
MO Center= -8.3D-01, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.864005 12 C s 155 4.491643 6 C s
169 -4.187291 6 C dxx 383 4.128644 12 C dxx
152 3.098898 6 C px 54 -3.043530 2 C dxy
366 3.044896 12 C px 141 -2.943902 5 C dxy
172 2.914922 6 C dyy 282 2.875695 9 C s
Vector 417 Occ=0.000000D+00 E= 5.370710D+00
MO Center= -8.2D-01, 1.4D-01, -5.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.090881 6 C dxy 384 6.918514 12 C dxy
39 -4.973358 2 C s 126 4.334547 5 C s
184 -4.245856 7 C s 340 3.754987 11 C s
68 3.247959 3 C s 97 -3.093381 4 C s
182 2.805536 7 C py 338 -2.726177 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776140D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.337304 12 C py 369 4.684213 12 C s
39 -4.583163 2 C s 40 -4.495105 2 C px
340 4.353011 11 C s 68 3.771087 3 C s
384 3.371179 12 C dxy 155 -3.058673 6 C s
157 -2.960699 6 C py 170 2.620271 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.211964D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.161253 12 C px 155 -4.033789 6 C s
68 3.749168 3 C s 384 3.005309 12 C dxy
83 -2.916433 3 C dxy 56 2.693071 2 C dyy
369 2.596380 12 C s 156 2.582613 6 C px
41 -2.535467 2 C py 97 -2.260601 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880998D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.987622 1 O dyz 28 -1.215642 1 O dyz
57 0.544364 2 C dyz 84 0.286919 3 C dxz
398 0.258353 13 H pz 13 -0.247948 1 O pz
387 0.245601 12 C dyz 55 -0.200169 2 C dxz
86 0.162728 3 C dyz 385 -0.156692 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947270D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.003248 1 O dxz 26 -1.342721 1 O dxz
55 -0.785022 2 C dxz 13 -0.325672 1 O pz
385 0.309116 12 C dxz 387 0.301692 12 C dyz
86 -0.292362 3 C dyz 84 0.197368 3 C dxz
358 0.194187 11 C dyz 57 -0.171330 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.278611D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.819443 1 O s 369 -3.253343 12 C s
54 2.790409 2 C dxy 12 2.355030 1 O py
390 -2.046468 13 H s 340 1.948448 11 C s
35 -1.837580 2 C s 386 1.835719 12 C dyy
365 1.635253 12 C s 155 1.478212 6 C s
Vector 423 Occ=0.000000D+00 E= 7.401117D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.699002 1 O s 68 -4.497162 3 C s
155 4.029009 6 C s 40 3.834156 2 C px
369 -3.153341 12 C s 35 -2.728921 2 C s
39 2.424956 2 C s 64 2.363080 3 C s
97 2.358394 4 C s 370 -2.319404 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506563D+00
MO Center= -3.7D+00, 1.4D+00, -1.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.403819 3 C s 11 -2.558438 1 O px
40 -2.427070 2 C px 41 -2.227560 2 C py
390 -1.925068 13 H s 370 1.902685 12 C px
44 -1.869385 2 C px 53 1.819657 2 C dxx
155 -1.581217 6 C s 14 -1.570012 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569940D+00
MO Center= -8.6D-01, 1.7D-01, -5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.665929 8 Br s 365 2.612678 12 C s
151 2.564550 6 C s 278 2.539851 9 C s
336 2.498346 11 C s 64 2.392262 3 C s
307 2.318207 10 C s 122 2.206294 5 C s
93 2.008662 4 C s 39 1.929060 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623919D+00
MO Center= -8.6D-01, 5.1D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.422919 3 C s 93 3.066732 4 C s
278 -3.078983 9 C s 307 -2.823172 10 C s
39 2.454013 2 C s 97 2.213722 4 C s
122 2.178841 5 C s 336 -2.087583 11 C s
68 2.001034 3 C s 184 -2.003835 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678636D+00
MO Center= -8.1D-01, 3.3D-01, -4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.144792 2 C s 151 -2.897170 6 C s
184 -2.890068 7 C s 180 -2.733123 7 C s
35 2.676590 2 C s 122 -2.647583 5 C s
336 2.509402 11 C s 365 2.127021 12 C s
340 1.998226 11 C s 126 -1.832093 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734707D+00
MO Center= -8.4D-01, 2.5D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.047797 12 C s 151 3.720153 6 C s
369 2.519069 12 C s 93 -2.410579 4 C s
278 -2.396915 9 C s 307 -2.291293 10 C s
155 2.111108 6 C s 64 -1.963872 3 C s
311 -1.831770 10 C s 382 -1.812184 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751748D+00
MO Center= -8.3D-01, 2.9D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.843715 7 C s 35 2.793629 2 C s
122 -2.791152 5 C s 336 -2.732347 11 C s
39 2.133320 2 C s 184 2.077554 7 C s
97 -2.018075 4 C s 278 1.994707 9 C s
311 -1.908150 10 C s 64 1.892517 3 C s
Vector 430 Occ=0.000000D+00 E= 8.911483D+00
MO Center= -8.9D-01, 5.2D-01, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.462653 2 C s 126 3.972131 5 C s
340 -3.674992 11 C s 184 -3.626263 7 C s
68 -3.119639 3 C s 122 2.725795 5 C s
282 2.592650 9 C s 35 2.497047 2 C s
336 -2.500534 11 C s 180 -2.063135 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926286D+00
MO Center= -8.3D-01, 2.7D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.589813 10 C s 369 -5.253405 12 C s
155 5.102794 6 C s 101 3.991374 4 C s
311 3.905994 10 C s 97 -3.779096 4 C s
130 3.664002 5 C s 282 -3.491848 9 C s
68 3.226690 3 C s 72 -2.719769 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969111D+00
MO Center= -8.5D-01, 1.1D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.344607 7 C s 39 4.603419 2 C s
340 4.335323 11 C s 126 3.680566 5 C s
282 -3.372053 9 C s 68 -3.341729 3 C s
155 -3.215500 6 C s 369 -3.094111 12 C s
336 2.343021 11 C s 180 2.098649 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998442D+00
MO Center= -7.7D-01, 3.2D-01, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.171036 4 C s 311 5.191635 10 C s
282 -4.908906 9 C s 68 -4.697834 3 C s
126 -3.088642 5 C s 340 -2.987426 11 C s
184 2.947532 7 C s 39 2.723692 2 C s
93 2.411069 4 C s 307 2.322953 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112281D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.066755 6 C s 369 -8.726795 12 C s
184 -6.546193 7 C s 126 -6.265777 5 C s
39 6.203893 2 C s 340 5.790869 11 C s
68 -5.628312 3 C s 97 5.475752 4 C s
311 -5.223901 10 C s 282 5.108126 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020240D+01
MO Center= 2.3D+00, -8.9D-01, 8.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.434132 8 Br s 206 38.815851 8 Br s
209 33.610466 8 Br s 208 -20.113822 8 Br s
241 -18.042084 8 Br dxx 244 -17.194054 8 Br dyy
246 -17.108254 8 Br dzz 238 -13.464569 8 Br dyy
240 -13.500242 8 Br dzz 235 -13.006453 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781473D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.578762 1 O s 10 7.055616 1 O s
18 -3.331511 1 O dxx 23 -3.330144 1 O dzz
21 -3.307600 1 O dyy 39 2.983060 2 C s
14 -2.905753 1 O s 27 -2.845187 1 O dyy
24 -2.827328 1 O dxx 29 -2.834993 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454138D+01
MO Center= -8.6D-01, 1.7D-01, -5.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.190613 7 C s 311 2.901862 10 C s
39 2.678181 2 C s 336 2.594765 11 C s
278 2.408299 9 C s 122 2.269421 5 C s
64 2.178317 3 C s 369 2.032251 12 C s
307 2.021058 10 C s 97 1.953238 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528677D+01
MO Center= -8.1D-01, 5.0D-01, -5.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.702034 4 C s 93 3.346377 4 C s
307 -3.065209 10 C s 311 -3.039361 10 C s
64 2.998582 3 C s 278 -2.874006 9 C s
89 -2.444244 4 C s 303 2.178555 10 C s
68 2.048193 3 C s 122 2.018776 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584685D+01
MO Center= -1.1D+00, 2.5D-01, -6.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.438452 12 C s 282 5.369786 9 C s
39 -5.089293 2 C s 340 -4.239722 11 C s
97 4.002901 4 C s 315 4.000221 10 C s
278 2.872862 9 C s 130 -2.633309 5 C s
101 -2.615926 4 C s 155 -2.565690 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587823D+01
MO Center= -5.5D-01, 8.4D-01, -4.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.710416 5 C s 155 5.562668 6 C s
68 5.466278 3 C s 184 -5.062850 7 C s
39 -3.484099 2 C s 311 3.500969 10 C s
122 -3.051859 5 C s 101 2.915178 4 C s
315 -2.923310 10 C s 118 2.741813 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596314D+01
MO Center= -9.1D-01, 2.4D-01, -6.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.744535 9 C s 311 -4.570621 10 C s
68 4.544874 3 C s 97 -3.793683 4 C s
64 3.081096 3 C s 278 2.904376 9 C s
307 -2.916277 10 C s 93 -2.518844 4 C s
60 -2.446429 3 C s 274 -2.338438 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618184D+01
MO Center= -1.2D+00, -3.6D-02, -6.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.230554 11 C s 97 3.878744 4 C s
126 -3.897454 5 C s 336 3.896178 11 C s
311 -3.828612 10 C s 315 3.830902 10 C s
332 -2.914433 11 C s 101 -2.556216 4 C s
122 -2.532197 5 C s 184 2.477036 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628553D+01
MO Center= -1.0D+00, 5.5D-01, -5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.610599 7 C s 39 4.358882 2 C s
151 -3.998640 6 C s 35 3.742377 2 C s
365 3.332145 12 C s 282 2.996451 9 C s
31 -2.650896 2 C s 147 2.409194 6 C s
315 2.314242 10 C s 361 -2.147235 12 C s
Vector 444 Occ=0.000000D+00 E= 3.647969D+01
MO Center= -7.7D-01, 2.6D-01, -4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.448476 12 C s 151 4.358945 6 C s
147 -2.752506 6 C s 361 -2.729315 12 C s
369 2.415791 12 C s 278 -2.266707 9 C s
169 -2.185432 6 C dxx 93 -2.057659 4 C s
155 2.061303 6 C s 383 -1.979072 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666195D+01
MO Center= -1.7D-01, -1.4D-01, -2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.812141 7 C s 371 3.766304 12 C py
157 -3.654964 6 C py 198 -3.519651 7 C dxx
176 -3.452024 7 C s 122 -3.406811 5 C s
184 3.269751 7 C s 170 2.987325 6 C dxy
336 -2.764201 11 C s 35 2.618893 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708429D+01
MO Center= -9.3D-01, 4.7D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.476565 2 C s 184 -5.342289 7 C s
369 -4.986923 12 C s 155 4.908093 6 C s
340 4.396339 11 C s 126 -3.689481 5 C s
282 3.427224 9 C s 68 -3.310183 3 C s
35 3.292768 2 C s 311 -3.271046 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777215D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.261486 1 O s 6 5.240318 1 O s
2 -4.393653 1 O s 39 3.339668 2 C s
14 -3.181422 1 O s 1 2.724612 1 O s
24 -2.654570 1 O dxx 27 -2.646656 1 O dyy
68 -2.649050 3 C s 29 -2.624735 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823211D+01
MO Center= 2.5D+00, -9.2D-01, 9.5D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036448 8 Br s 229 -16.000794 8 Br dxx
232 -15.995002 8 Br dyy 234 -15.994753 8 Br dzz
205 15.446893 8 Br s 208 13.258691 8 Br s
207 5.781490 8 Br s 238 -4.162603 8 Br dyy
240 -4.164132 8 Br dzz 235 -4.125857 8 Br dxx
center of mass
--------------
x = 0.28803495 y = -0.08518981 z = -0.01071497
moments of inertia (a.u.)
------------------
1870.328052540117 1097.060158573294 -135.963315677266
1097.060158573294 3432.721304386579 37.704992568523
-135.963315677266 37.704992568523 5291.964843804971
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.798660 -0.447101 -0.447101 0.095541
1 0 1 0 0.603120 -1.232306 -1.232306 3.067733
1 0 0 1 -0.025376 1.262817 1.262817 -2.551011
2 2 0 0 -56.979953 -868.193042 -868.193042 1679.406131
2 1 1 0 -3.417667 258.363026 258.363026 -520.143719
2 1 0 1 0.175243 -32.907824 -32.907824 65.990891
2 0 2 0 -50.622339 -532.742453 -532.742453 1014.862566
2 0 1 1 -0.004453 8.597917 8.597917 -17.200287
2 0 0 2 -64.570915 -33.653513 -33.653513 2.736111
Line search:
step= 1.00 grad=-2.0D-05 hess= 7.4D-06 energy= -3034.885412 mode=downhill
new step= 1.37 predicted energy= -3034.885413
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62445929 1.38800639 -0.13140249
2 C 6.0000 -2.26180921 1.49988005 -0.09041431
3 C 6.0000 -1.61784259 2.71205182 -0.07148987
4 C 6.0000 -0.21133670 2.75945186 -0.02772727
5 C 6.0000 0.53509021 1.61111819 -0.00048051
6 C 6.0000 -0.10016969 0.34537620 -0.02092726
7 C 6.0000 0.59502648 -0.89443477 0.00144228
8 Br 35.0000 2.51121927 -0.92230748 0.09235112
9 C 6.0000 -0.05629764 -2.09903998 -0.03746113
10 C 6.0000 -1.46351413 -2.13517053 -0.09480204
11 C 6.0000 -2.18735178 -0.97192498 -0.10800098
12 C 6.0000 -1.52979530 0.27872077 -0.07208045
13 H 1.0000 -4.01932248 2.26536686 -0.12065822
14 H 1.0000 -2.19140185 3.63060811 -0.09159966
15 H 1.0000 0.28058242 3.72231489 -0.01703440
16 H 1.0000 1.61186825 1.65961352 0.03388969
17 H 1.0000 0.50834650 -3.01915150 -0.02333930
18 H 1.0000 -1.96428761 -3.09272149 -0.12753282
19 H 1.0000 -3.26566833 -0.99199427 -0.14745628
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 902.7869894383
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1306085324 3.0868617840 -2.7293522480
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41079E-07
Largest S eigenvalue : 9.83629E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.90D-07 7.99D-07 1.84D-06 2.27D-06 3.30D-06 8.01D-06
8.39D-06 9.84D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 13782.6
Time prior to 1st pass: 13782.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8854132426 -3.94D+03 1.07D-05 1.57D-05 13961.8
d= 0,ls=0.0,diis 2 -3034.8854151187 -1.88D-06 3.30D-06 1.19D-06 14141.7
d= 0,ls=0.0,diis 3 -3034.8854147776 3.41D-07 2.15D-06 3.80D-06 14321.9
Total DFT energy = -3034.885414777631
One electron energy = -6000.234324687744
Coulomb energy = 2219.458826777227
Exchange-Corr. energy = -156.896906305384
Nuclear repulsion energy = 902.786989438270
Numeric. integr. density = 110.000009910149
Total iterative time = 539.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828846D+02
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251643D+01
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051405 8 Br s
209 -0.047516 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025844 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633371D+01
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998391 8 Br px 213 0.048909 8 Br pz
212 -0.044284 8 Br py
Vector 4 Occ=2.000000D+00 E=-5.633027D+01
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.998887 8 Br pz 211 -0.049345 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633010D+01
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999227 8 Br py 211 0.043753 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917654D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463211 1 O s
10 0.040214 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025492D+01
MO Center= -2.3D+00, 1.5D+00, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452608 2 C s
39 0.045949 2 C s 35 0.039264 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023908D+01
MO Center= 6.0D-01, -8.9D-01, 1.4D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452532 7 C s
184 0.044264 7 C s 180 0.036510 7 C s
198 -0.029236 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020695D+01
MO Center= -1.0D-01, 3.5D-01, -2.1D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564800 6 C s 147 0.452102 6 C s
151 0.043533 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020119D+01
MO Center= -1.5D+00, 2.8D-01, -7.2D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564724 12 C s 361 0.452036 12 C s
365 0.042920 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019330D+01
MO Center= -6.2D-02, -2.1D+00, -3.8D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564024 9 C s 274 0.451810 9 C s
282 0.041552 9 C s 278 0.039586 9 C s
302 0.035529 10 C s 303 0.028553 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019034D+01
MO Center= -2.2D-01, 2.8D+00, -2.8D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562299 4 C s 89 0.450506 4 C s
59 0.053666 3 C s 97 0.047187 4 C s
60 0.043083 3 C s 93 0.036451 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018928D+01
MO Center= -1.5D+00, -2.1D+00, -9.5D-02, r^2= 8.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555868 10 C s 303 0.445345 10 C s
331 0.095650 11 C s 332 0.076702 11 C s
311 0.050795 10 C s 307 0.036267 10 C s
273 -0.035369 9 C s 274 -0.028223 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018764D+01
MO Center= -1.6D+00, 2.7D+00, -7.1D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562553 3 C s 60 0.450578 3 C s
88 -0.053712 4 C s 89 -0.042945 4 C s
68 0.041892 3 C s 64 0.040701 3 C s
155 0.026978 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018724D+01
MO Center= -2.2D+00, -1.0D+00, -1.1D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556885 11 C s 332 0.445990 11 C s
302 -0.095697 10 C s 303 -0.076574 10 C s
336 0.041040 11 C s 340 0.035460 11 C s
184 0.028208 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017994D+01
MO Center= 5.3D-01, 1.6D+00, -5.1D-04, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564857 5 C s 118 0.452345 5 C s
122 0.043155 5 C s 126 0.031201 5 C s
184 0.030217 7 C s 39 0.029557 2 C s
157 0.028591 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701181D+00
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943135 8 Br s 208 0.063574 8 Br s
209 -0.025645 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530029D+00
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.028605 8 Br px 217 0.108287 8 Br px
210 -0.053066 8 Br s 216 0.050191 8 Br pz
189 0.044442 7 C px 215 -0.043964 8 Br py
256 -0.038448 8 Br fxyy 258 -0.038523 8 Br fxzz
253 -0.036268 8 Br fxxx 223 0.033965 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518890D+00
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006217 8 Br pz 219 0.065242 8 Br pz
214 -0.049577 8 Br px 222 0.035973 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.518488D+00
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013252 8 Br py 218 0.077403 8 Br py
214 0.042683 8 Br px 221 0.032170 8 Br py
259 -0.028188 8 Br fyyy 261 -0.028145 8 Br fyzz
254 -0.026710 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.644998D+00
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.960427 8 Br dxx 234 -0.493231 8 Br dzz
232 -0.467632 8 Br dyy 231 0.141628 8 Br dxz
230 -0.113405 8 Br dxy 235 0.082664 8 Br dxx
240 -0.044812 8 Br dzz 238 -0.042631 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641831D+00
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.664997 8 Br dxz 237 0.143943 8 Br dxz
229 -0.081889 8 Br dxx 234 0.081226 8 Br dzz
233 -0.071909 8 Br dyz
Vector 23 Occ=2.000000D+00 E=-2.641533D+00
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.667000 8 Br dxy 236 0.144558 8 Br dxy
233 0.080491 8 Br dyz 232 -0.068694 8 Br dyy
229 0.065071 8 Br dxx 231 0.026216 8 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.632618D+00
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.841603 8 Br dyy 234 -0.826077 8 Br dzz
233 -0.113499 8 Br dyz 230 0.078468 8 Br dxy
231 0.074281 8 Br dxz 238 0.071959 8 Br dyy
240 -0.070473 8 Br dzz
Vector 25 Occ=2.000000D+00 E=-2.632616D+00
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.667921 8 Br dyz 239 0.142300 8 Br dyz
230 -0.076230 8 Br dxy 231 0.076039 8 Br dxz
232 0.059238 8 Br dyy 234 -0.054337 8 Br dzz
Vector 26 Occ=2.000000D+00 E=-1.082112D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506325 1 O s 10 0.357784 1 O s
2 -0.172273 1 O s 35 0.138957 2 C s
39 0.126039 2 C s 1 -0.111644 1 O s
155 0.101614 6 C s 40 0.088176 2 C px
389 0.088301 13 H s 68 -0.083141 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951460D-01
MO Center= -5.5D-01, -4.2D-02, -4.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236380 6 C s 365 0.205916 12 C s
180 0.199371 7 C s 278 0.153913 9 C s
336 0.141266 11 C s 122 0.133714 5 C s
307 0.130889 10 C s 207 0.114247 8 Br s
35 0.103367 2 C s 93 0.103678 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438082D-01
MO Center= -4.9D-01, 6.3D-01, -3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210070 4 C s 64 0.208249 3 C s
278 -0.183557 9 C s 180 -0.177208 7 C s
207 -0.171079 8 Br s 35 0.164274 2 C s
122 0.146749 5 C s 307 -0.134454 10 C s
209 -0.122408 8 Br s 68 0.087722 3 C s
Vector 29 Occ=2.000000D+00 E=-8.141571D-01
MO Center= 1.0D-01, -6.4D-01, -1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360287 8 Br s 209 0.259480 8 Br s
336 -0.229146 11 C s 307 -0.175977 10 C s
365 -0.161272 12 C s 180 0.148734 7 C s
208 0.135197 8 Br s 122 0.125298 5 C s
340 -0.086027 11 C s 332 0.085101 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625147D-01
MO Center= -8.4D-01, 1.9D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227112 12 C s 278 -0.222049 9 C s
93 -0.205389 4 C s 307 -0.202632 10 C s
64 -0.181072 3 C s 151 0.160069 6 C s
207 0.104960 8 Br s 282 -0.085269 9 C s
361 -0.084277 12 C s 274 0.082771 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601199D-01
MO Center= -1.4D-01, 7.7D-01, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.321348 8 Br s 35 0.225279 2 C s
122 -0.220302 5 C s 209 0.220527 8 Br s
151 -0.211630 6 C s 64 0.175746 3 C s
208 0.126391 8 Br s 6 -0.104278 1 O s
126 -0.085153 5 C s 118 0.081502 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223142D-01
MO Center= -4.0D-01, -2.1D-01, -3.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265468 8 Br s 336 0.232015 11 C s
209 0.189909 8 Br s 180 -0.178260 7 C s
278 -0.168480 9 C s 122 0.157293 5 C s
35 -0.145913 2 C s 93 0.138721 4 C s
307 0.130799 10 C s 208 0.104739 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.527152D-01
MO Center= -1.3D+00, 7.6D-01, -6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211436 3 C s 278 -0.187354 9 C s
122 -0.157914 5 C s 35 -0.146830 2 C s
68 0.125804 3 C s 151 0.119234 6 C s
7 -0.113869 1 O px 37 0.111348 2 C py
336 0.108810 11 C s 8 0.094616 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359548D-01
MO Center= -8.3D-01, 3.5D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233240 4 C s 307 -0.230858 10 C s
35 -0.121968 2 C s 180 0.116927 7 C s
151 -0.114515 6 C s 365 0.113778 12 C s
122 -0.108460 5 C s 338 0.096853 11 C py
124 0.095134 5 C py 336 0.091423 11 C s
Vector 35 Occ=2.000000D+00 E=-6.060736D-01
MO Center= -1.4D+00, 3.7D-01, -6.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184099 7 C s 365 -0.182557 12 C s
7 0.170937 1 O px 207 -0.137506 8 Br s
152 0.134957 6 C px 336 0.132451 11 C s
11 0.127799 1 O px 3 0.117031 1 O px
36 -0.110138 2 C px 278 -0.097084 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593434D-01
MO Center= -1.2D+00, 5.3D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162778 11 C s 122 0.148463 5 C s
307 -0.137082 10 C s 93 -0.127514 4 C s
7 -0.120937 1 O px 8 0.110366 1 O py
182 -0.109416 7 C py 151 -0.107219 6 C s
279 0.104914 9 C px 390 0.093534 13 H s
Vector 37 Occ=2.000000D+00 E=-5.261578D-01
MO Center= -1.1D+00, 1.9D-01, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123126 11 C px 65 0.117181 3 C px
367 0.114101 12 C py 450 0.101874 19 H s
94 -0.101172 4 C px 308 -0.098263 10 C px
180 0.097507 7 C s 207 -0.089829 8 Br s
420 -0.089789 16 H s 333 -0.089237 11 C px
Vector 38 Occ=2.000000D+00 E=-5.200793D-01
MO Center= -9.3D-01, 5.7D-01, -5.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153620 3 C py 280 -0.135612 9 C py
400 0.133977 14 H s 35 -0.127639 2 C s
124 -0.120815 5 C py 180 -0.119523 7 C s
430 0.111102 17 H s 62 0.110270 3 C py
338 0.110760 11 C py 64 0.107692 3 C s
Vector 39 Occ=2.000000D+00 E=-4.924327D-01
MO Center= -7.6D-01, 7.1D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140268 5 C px 7 -0.119092 1 O px
36 0.112909 2 C px 153 -0.113190 6 C py
309 -0.105912 10 C py 95 0.100895 4 C py
119 0.100831 5 C px 182 0.101128 7 C py
420 0.098520 16 H s 366 -0.096833 12 C px
Vector 40 Occ=2.000000D+00 E=-4.688638D-01
MO Center= -1.1D+00, 1.1D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140127 9 C px 308 -0.134955 10 C px
366 0.132872 12 C px 94 0.125879 4 C px
152 -0.125371 6 C px 65 -0.105386 3 C px
7 0.104056 1 O px 275 0.097986 9 C px
304 -0.093917 10 C px 430 0.094169 17 H s
Vector 41 Occ=2.000000D+00 E=-4.484298D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156203 7 C py 66 -0.139376 3 C py
280 -0.139032 9 C py 367 -0.121648 12 C py
37 0.116399 2 C py 338 0.113273 11 C py
178 0.111638 7 C py 400 -0.109807 14 H s
62 -0.098753 3 C py 276 -0.098462 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360680D-01
MO Center= -2.1D+00, 1.1D+00, -9.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239908 1 O pz 13 0.209523 1 O pz
38 0.194905 2 C pz 5 0.163994 1 O pz
368 0.135808 12 C pz 34 0.126630 2 C pz
42 0.107810 2 C pz 67 0.101703 3 C pz
154 0.100887 6 C pz 364 0.085957 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.283489D-01
MO Center= -5.5D-01, -5.0D-01, -3.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191880 11 C px 181 0.174831 7 C px
220 -0.172045 8 Br px 217 -0.157045 8 Br px
450 -0.137141 19 H s 333 0.133312 11 C px
177 0.115943 7 C px 449 -0.115216 19 H s
184 0.106066 7 C s 207 -0.104494 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.219645D-01
MO Center= -8.9D-01, 8.1D-01, -5.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196292 4 C py 309 0.160077 10 C py
124 -0.154372 5 C py 91 0.138385 4 C py
410 0.121659 15 H s 99 0.118780 4 C py
305 0.112316 10 C py 120 -0.110639 5 C py
338 -0.107257 11 C py 409 0.107375 15 H s
Vector 45 Occ=2.000000D+00 E=-4.065960D-01
MO Center= -1.3D+00, 3.3D-01, -6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182179 1 O py 10 -0.161855 1 O s
12 0.144338 1 O py 123 -0.140494 5 C px
4 0.127982 1 O py 6 -0.124336 1 O s
280 0.120325 9 C py 430 -0.112841 17 H s
420 -0.100244 16 H s 366 -0.099631 12 C px
Vector 46 Occ=2.000000D+00 E=-3.928223D-01
MO Center= -9.7D-01, -9.6D-02, -5.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.219168 1 O pz 13 0.193421 1 O pz
183 -0.175124 7 C pz 5 0.149763 1 O pz
154 -0.141767 6 C pz 281 -0.131258 9 C pz
179 -0.112166 7 C pz 187 -0.111518 7 C pz
219 -0.100542 8 Br pz 310 -0.098371 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.875865D-01
MO Center= -8.0D-01, 7.3D-01, -4.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.171123 4 C px 65 0.165170 3 C px
8 0.142456 1 O py 12 0.119163 1 O py
90 -0.118673 4 C px 61 0.116843 3 C px
123 0.113814 5 C px 220 0.112496 8 Br px
181 -0.108200 7 C px 7 0.106560 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596565D-01
MO Center= -7.9D-01, 3.0D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167374 2 C py 41 0.126979 2 C py
153 0.124897 6 C py 182 -0.123046 7 C py
338 0.123315 11 C py 367 -0.121424 12 C py
95 0.119328 4 C py 33 0.115978 2 C py
66 -0.113313 3 C py 124 -0.112920 5 C py
Vector 49 Occ=2.000000D+00 E=-3.509398D-01
MO Center= -5.5D-01, -1.7D-02, -3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150200 6 C px 366 -0.137236 12 C px
220 0.136185 8 Br px 337 0.126157 11 C px
217 0.122858 8 Br px 279 0.107538 9 C px
148 0.106459 6 C px 308 -0.104869 10 C px
450 -0.102881 19 H s 362 -0.096511 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392235D-01
MO Center= -7.5D-01, 1.1D+00, -4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192165 4 C pz 9 -0.167074 1 O pz
125 0.163182 5 C pz 13 -0.153719 1 O pz
67 0.141306 3 C pz 100 0.140061 4 C pz
92 0.124897 4 C pz 129 0.116358 5 C pz
281 -0.115394 9 C pz 5 -0.114567 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.215414D-01
MO Center= 3.0D-01, -8.1D-01, -2.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297017 8 Br pz 222 0.228223 8 Br pz
339 -0.172512 11 C pz 225 0.167733 8 Br pz
310 -0.137578 10 C pz 343 -0.128487 11 C pz
368 -0.121446 12 C pz 335 -0.113095 11 C pz
314 -0.104283 10 C pz 183 0.103684 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927189D-01
MO Center= 2.3D+00, -8.7D-01, 8.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417202 8 Br py 221 0.342480 8 Br py
224 0.269807 8 Br py 215 -0.094956 8 Br py
186 -0.076213 7 C py 199 0.061021 7 C dxy
264 0.060536 8 Br fxxy 123 -0.058576 5 C px
269 0.058289 8 Br fyyy 279 0.058548 9 C px
Vector 53 Occ=2.000000D+00 E=-2.662090D-01
MO Center= -5.3D-02, 2.8D-01, -1.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.256300 8 Br pz 222 0.195886 8 Br pz
225 0.176957 8 Br pz 154 -0.172456 6 C pz
67 0.150749 3 C pz 9 -0.143184 1 O pz
13 -0.135976 1 O pz 158 -0.128813 6 C pz
71 0.124688 3 C pz 183 -0.115122 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639810D-01
MO Center= -7.0D-01, -2.3D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.208845 12 C pz 281 0.192729 9 C pz
372 -0.163219 12 C pz 285 0.161116 9 C pz
96 0.149296 4 C pz 310 0.137040 10 C pz
364 -0.136359 12 C pz 154 -0.127202 6 C pz
277 0.127429 9 C pz 100 0.122145 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.199514D-01
MO Center= -8.0D-01, 5.7D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180620 5 C pz 129 0.166761 5 C pz
38 -0.163837 2 C pz 183 -0.153491 7 C pz
42 -0.150046 2 C pz 339 0.140918 11 C pz
13 0.139241 1 O pz 9 0.137520 1 O pz
67 -0.133518 3 C pz 71 -0.129249 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.739204D-02
MO Center= -8.1D-01, 4.0D-02, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339886 7 C pz 347 0.310720 11 C pz
187 0.262189 7 C pz 343 0.246765 11 C pz
42 -0.243584 2 C pz 289 -0.209354 9 C pz
183 0.202370 7 C pz 129 -0.193733 5 C pz
339 0.188213 11 C pz 133 -0.186651 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.468261D-02
MO Center= -8.2D-01, 3.3D-01, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.419111 12 C pz 162 -0.379015 6 C pz
104 0.355226 4 C pz 75 -0.345209 3 C pz
318 -0.317429 10 C pz 289 0.296373 9 C pz
100 0.255412 4 C pz 314 -0.252536 10 C pz
158 -0.249336 6 C pz 372 0.243603 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.008607D-02
MO Center= -2.8D+00, 2.0D+00, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.667696 14 H s 74 -1.119444 3 C py
392 1.002727 13 H s 452 0.764686 19 H s
44 0.733242 2 C px 159 -0.699944 6 C s
160 0.701663 6 C px 374 -0.620728 12 C px
344 -0.604757 11 C s 43 -0.575029 2 C s
Vector 59 Occ=0.000000D+00 E=-1.382659D-02
MO Center= 1.2D+00, 1.3D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.719312 8 Br s 402 -1.109184 14 H s
189 -1.103264 7 C px 226 -0.844083 8 Br px
422 -0.786812 16 H s 161 0.742323 6 C py
74 0.683502 3 C py 188 -0.663574 7 C s
375 0.599576 12 C py 442 0.598812 18 H s
Vector 60 Occ=0.000000D+00 E=-1.076622D-04
MO Center= -1.2D-01, -2.0D+00, -4.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.541262 7 C px 210 -3.048530 8 Br s
315 -2.474996 10 C s 442 2.392188 18 H s
432 2.163212 17 H s 287 -2.035330 9 C px
317 1.713886 10 C py 422 1.664642 16 H s
72 -1.497718 3 C s 188 1.304807 7 C s
Vector 61 Occ=0.000000D+00 E= 4.106162D-03
MO Center= -9.2D-01, 2.6D+00, -5.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.069372 15 H s 103 -1.886109 4 C py
402 1.474955 14 H s 452 -1.361600 19 H s
44 -1.317472 2 C px 375 -1.313155 12 C py
102 -1.300854 4 C px 442 -1.237271 18 H s
392 -1.003313 13 H s 161 -0.935942 6 C py
Vector 62 Occ=0.000000D+00 E= 1.580148D-02
MO Center= -6.6D-01, 5.7D-01, -4.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.755168 6 C pz 133 0.750244 5 C pz
191 0.638865 7 C pz 46 0.360528 2 C pz
42 0.345083 2 C pz 347 0.339050 11 C pz
104 -0.324805 4 C pz 289 -0.311727 9 C pz
129 0.281610 5 C pz 158 -0.250159 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.118749D-02
MO Center= -7.3D-01, -1.6D+00, -6.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.830243 17 H s 288 2.868598 9 C py
442 -2.726808 18 H s 210 -2.435821 8 Br s
287 -2.310028 9 C px 452 -2.242977 19 H s
412 -2.120371 15 H s 317 -2.097614 10 C py
189 2.074606 7 C px 101 1.922855 4 C s
Vector 64 Occ=0.000000D+00 E= 2.429344D-02
MO Center= -6.2D-01, 9.1D-01, -4.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.746445 16 H s 402 -3.688892 14 H s
131 -3.397378 5 C px 345 3.330196 11 C px
452 3.267814 19 H s 374 -2.279997 12 C px
74 2.182518 3 C py 442 -1.872626 18 H s
73 -1.861515 3 C px 432 -1.847648 17 H s
Vector 65 Occ=0.000000D+00 E= 4.062359D-02
MO Center= -5.8D-01, 1.1D+00, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.656016 14 H s 74 -2.669384 3 C py
101 2.380942 4 C s 210 2.273448 8 Br s
412 -1.861354 15 H s 392 -1.755552 13 H s
345 1.408681 11 C px 442 -1.413130 18 H s
44 -1.373278 2 C px 130 1.325323 5 C s
Vector 66 Occ=0.000000D+00 E= 4.233370D-02
MO Center= 2.4D-01, -2.9D-01, 8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.697360 12 C pz 162 -1.350230 6 C pz
191 1.215008 7 C pz 347 -1.087804 11 C pz
228 -0.998890 8 Br pz 46 -0.881902 2 C pz
289 -0.881615 9 C pz 219 0.524486 8 Br pz
225 0.464869 8 Br pz 318 0.425333 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.839231D-02
MO Center= -4.5D-01, -1.2D+00, -4.6D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.923248 19 H s 210 4.726226 8 Br s
442 4.414916 18 H s 189 -3.275675 7 C px
345 -3.217534 11 C px 130 -3.141859 5 C s
317 3.046787 10 C py 422 3.046573 16 H s
131 -2.896019 5 C px 315 2.686649 10 C s
Vector 68 Occ=0.000000D+00 E= 5.184600D-02
MO Center= 5.1D-01, 7.4D-01, 1.6D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.252519 15 H s 210 4.757862 8 Br s
402 -4.388405 14 H s 189 -4.282973 7 C px
432 3.855034 17 H s 103 -3.650372 4 C py
422 -3.487970 16 H s 442 -2.553751 18 H s
74 2.525995 3 C py 131 2.043056 5 C px
Vector 69 Occ=0.000000D+00 E= 6.322121D-02
MO Center= -1.0D-01, 6.2D-01, -3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.721704 12 C pz 228 1.240465 8 Br pz
347 -1.237715 11 C pz 46 -0.949973 2 C pz
75 -0.801102 3 C pz 318 0.749628 10 C pz
191 -0.714433 7 C pz 104 0.546689 4 C pz
219 -0.484986 8 Br pz 225 -0.472397 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.655660D-02
MO Center= -7.0D-01, 1.3D-01, -6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.429421 10 C pz 104 1.415042 4 C pz
289 -1.310796 9 C pz 191 1.293301 7 C pz
46 1.213296 2 C pz 75 -1.168029 3 C pz
376 -0.513245 12 C pz 228 -0.450392 8 Br pz
162 -0.404515 6 C pz 133 -0.344653 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.914007D-02
MO Center= -7.5D-01, 4.3D-01, -1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.255245 6 C pz 376 -4.048461 12 C pz
191 -2.694655 7 C pz 46 2.539014 2 C pz
133 -1.850915 5 C pz 347 1.671085 11 C pz
75 -1.657882 3 C pz 289 1.582275 9 C pz
210 0.505440 8 Br s 104 0.437081 4 C pz
Vector 72 Occ=0.000000D+00 E= 7.316643D-02
MO Center= -2.1D-02, 3.3D-01, -2.9D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.260439 8 Br s 189 -5.746285 7 C px
44 4.278159 2 C px 188 -4.251792 7 C s
102 3.358661 4 C px 412 -3.005704 15 H s
373 -2.929077 12 C s 315 2.910317 10 C s
226 -2.750154 8 Br px 130 -2.627889 5 C s
Vector 73 Occ=0.000000D+00 E= 7.829524D-02
MO Center= 9.2D-02, -2.3D-01, -4.6D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.023540 10 C s 189 4.958730 7 C px
442 4.536443 18 H s 402 -4.018157 14 H s
317 3.775700 10 C py 412 3.706254 15 H s
188 3.474245 7 C s 287 -3.355988 9 C px
74 2.877571 3 C py 130 2.780387 5 C s
Vector 74 Occ=0.000000D+00 E= 8.637733D-02
MO Center= -4.7D-01, 6.7D-01, -1.2D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.282994 10 C s 210 -6.555347 8 Br s
101 -6.472115 4 C s 189 5.866783 7 C px
73 5.022663 3 C px 344 4.324927 11 C s
130 -4.068128 5 C s 422 -3.751820 16 H s
316 2.414234 10 C px 72 2.279508 3 C s
Vector 75 Occ=0.000000D+00 E= 9.055150D-02
MO Center= -2.0D+00, 1.6D+00, -5.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.525674 7 C px 160 -5.446062 6 C px
44 -5.376143 2 C px 374 4.917908 12 C px
210 -4.805388 8 Br s 402 -4.271782 14 H s
74 4.159510 3 C py 161 3.616251 6 C py
422 -3.274691 16 H s 344 3.106301 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003713D-01
MO Center= 2.7D-01, -1.7D-01, -8.4D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.887051 10 C s 210 -7.945591 8 Br s
130 -7.041578 5 C s 101 -6.463498 4 C s
102 5.007065 4 C px 422 4.818052 16 H s
344 4.157698 11 C s 412 -4.175478 15 H s
373 -3.910829 12 C s 72 3.663654 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041361D-01
MO Center= -3.5D-01, -7.9D-01, -4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.878778 12 C pz 162 3.585651 6 C pz
46 2.838092 2 C pz 133 -2.068994 5 C pz
347 2.078656 11 C pz 191 -1.548969 7 C pz
75 -1.540180 3 C pz 228 1.103994 8 Br pz
318 -1.093839 10 C pz 104 0.929293 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089656D-01
MO Center= -8.9D-01, 4.0D+00, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.547398 15 H s 402 5.744341 14 H s
103 -5.449963 4 C py 74 -4.254626 3 C py
375 -4.037295 12 C py 161 -3.736374 6 C py
102 -3.428423 4 C px 315 -3.148892 10 C s
44 -2.979945 2 C px 72 -2.994179 3 C s
Vector 79 Occ=0.000000D+00 E= 1.111197D-01
MO Center= -1.4D+00, -2.9D+00, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -8.863716 10 C s 189 8.427889 7 C px
317 6.969539 10 C py 442 6.930660 18 H s
287 -6.431923 9 C px 210 -5.720990 8 Br s
72 -4.826705 3 C s 432 4.603291 17 H s
344 -3.844597 11 C s 346 -3.289187 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114963D-01
MO Center= -2.5D-01, 5.5D-01, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 4.143783 10 C s 189 -2.809944 7 C px
287 2.690552 9 C px 72 2.262049 3 C s
162 -2.241523 6 C pz 191 2.112989 7 C pz
210 1.988140 8 Br s 133 1.916651 5 C pz
344 1.779514 11 C s 317 -1.664381 10 C py
Vector 81 Occ=0.000000D+00 E= 1.155879D-01
MO Center= -2.8D-01, 9.9D-02, -3.6D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.010733 10 C s 101 -14.379032 4 C s
130 -11.253437 5 C s 73 11.141090 3 C px
287 9.145708 9 C px 72 8.983845 3 C s
344 8.024424 11 C s 210 7.777241 8 Br s
188 -7.734925 7 C s 373 -6.921827 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245319D-01
MO Center= -7.5D-01, 2.5D-01, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.890468 12 C pz 104 1.765442 4 C pz
347 1.490131 11 C pz 191 -1.290189 7 C pz
133 -0.781747 5 C pz 75 -0.676255 3 C pz
162 0.670559 6 C pz 228 0.482138 8 Br pz
318 0.344773 10 C pz 374 0.334381 12 C px
Vector 83 Occ=0.000000D+00 E= 1.302257D-01
MO Center= -1.6D+00, -1.6D+00, -9.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.064178 17 H s 288 9.227977 9 C py
345 -9.072736 11 C px 452 -8.706227 19 H s
103 5.173831 4 C py 161 4.859282 6 C py
287 -4.223932 9 C px 131 4.071251 5 C px
412 -3.515240 15 H s 130 3.484420 5 C s
Vector 84 Occ=0.000000D+00 E= 1.322382D-01
MO Center= -6.6D-01, 3.7D-01, -7.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.510358 4 C pz 75 -2.993379 3 C pz
318 -2.987365 10 C pz 162 2.928071 6 C pz
133 -2.821208 5 C pz 289 2.273905 9 C pz
376 -2.125679 12 C pz 347 2.056994 11 C pz
345 -1.974056 11 C px 46 1.721209 2 C pz
Vector 85 Occ=0.000000D+00 E= 1.349074D-01
MO Center= -7.6D-01, -9.3D-01, -5.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.531989 7 C px 345 -5.465435 11 C px
210 -5.419478 8 Br s 374 5.349436 12 C px
160 -4.749464 6 C px 316 4.739925 10 C px
344 4.688968 11 C s 44 -4.230043 2 C px
402 4.053919 14 H s 287 -3.846538 9 C px
Vector 86 Occ=0.000000D+00 E= 1.371225D-01
MO Center= 1.2D-01, 2.2D+00, -3.9D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.243235 16 H s 74 8.009250 3 C py
402 -7.356184 14 H s 131 -6.693909 5 C px
189 -5.301521 7 C px 130 -4.689718 5 C s
374 -4.499630 12 C px 103 -4.003225 4 C py
210 3.688388 8 Br s 45 -3.358267 2 C py
Vector 87 Occ=0.000000D+00 E= 1.505635D-01
MO Center= -1.2D+00, 5.2D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.509857 2 C pz 376 -4.424052 12 C pz
75 -2.919669 3 C pz 289 2.475420 9 C pz
191 -1.880820 7 C pz 162 1.257314 6 C pz
318 -1.141868 10 C pz 133 1.052879 5 C pz
44 -0.874405 2 C px 347 0.798128 11 C pz
Vector 88 Occ=0.000000D+00 E= 1.518650D-01
MO Center= -1.1D+00, 1.1D+00, -8.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.836922 8 Br s 44 4.117983 2 C px
432 4.098274 17 H s 412 3.400910 15 H s
73 -3.217704 3 C px 422 -3.085627 16 H s
402 -2.799848 14 H s 103 -2.351414 4 C py
374 -2.351894 12 C px 288 2.225956 9 C py
Vector 89 Occ=0.000000D+00 E= 1.535587D-01
MO Center= 1.2D-01, 1.3D+00, 6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.638880 10 C s 412 -6.497956 15 H s
130 -5.827645 5 C s 422 5.759213 16 H s
103 5.164617 4 C py 131 -5.026507 5 C px
102 4.764745 4 C px 344 3.711014 11 C s
101 -3.358798 4 C s 72 3.186274 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589075D-01
MO Center= -9.6D-01, -8.7D-01, -8.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.307082 5 C s 315 -10.185005 10 C s
442 -9.962170 18 H s 101 9.141526 4 C s
317 -9.176813 10 C py 432 7.714221 17 H s
422 -7.586337 16 H s 102 -7.536406 4 C px
287 -7.459017 9 C px 452 6.470077 19 H s
Vector 91 Occ=0.000000D+00 E= 1.697821D-01
MO Center= -6.6D-01, 1.2D+00, -3.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.049651 4 C s 422 10.602738 16 H s
103 9.294508 4 C py 131 -8.791317 5 C px
412 -8.415770 15 H s 315 -7.941388 10 C s
345 7.532914 11 C px 72 -7.365168 3 C s
74 -7.400251 3 C py 344 -6.610721 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738240D-01
MO Center= -8.5D-01, -5.2D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.063854 11 C pz 376 -3.632033 12 C pz
191 2.931031 7 C pz 210 2.704701 8 Br s
318 -2.583758 10 C pz 189 -1.521932 7 C px
75 1.361947 3 C pz 374 -0.955990 12 C px
131 -0.923683 5 C px 44 0.891392 2 C px
Vector 93 Occ=0.000000D+00 E= 1.765332D-01
MO Center= -6.4D-02, -1.0D+00, 1.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.999048 8 Br s 317 5.109676 10 C py
189 -5.019172 7 C px 288 -4.312468 9 C py
442 3.996779 18 H s 452 -3.997903 19 H s
374 -3.935471 12 C px 345 -3.625695 11 C px
287 -3.383023 9 C px 188 -3.252646 7 C s
Vector 94 Occ=0.000000D+00 E= 1.851083D-01
MO Center= -4.7D-01, 5.3D-01, -8.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.272954 10 C s 101 -14.769979 4 C s
72 12.459792 3 C s 130 -12.305509 5 C s
287 10.513404 9 C px 373 -9.229605 12 C s
73 8.682531 3 C px 188 -8.605606 7 C s
102 8.252188 4 C px 344 7.793667 11 C s
Vector 95 Occ=0.000000D+00 E= 1.862820D-01
MO Center= -9.3D-01, -4.1D-01, -5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.010823 10 C s 288 10.210501 9 C py
161 9.847507 6 C py 346 9.318462 11 C py
188 -9.087198 7 C s 74 -8.359626 3 C py
375 -8.179575 12 C py 317 -8.066438 10 C py
103 7.611829 4 C py 45 7.019185 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930779D-01
MO Center= -1.7D-01, 6.7D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.173537 4 C pz 75 4.011822 3 C pz
133 4.017946 5 C pz 46 -3.634026 2 C pz
289 2.852271 9 C pz 318 -2.652928 10 C pz
162 -2.564313 6 C pz 315 -2.552091 10 C s
210 -2.171240 8 Br s 376 2.104805 12 C pz
Vector 97 Occ=0.000000D+00 E= 1.944569D-01
MO Center= -6.6D-01, 9.1D-01, 2.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.183940 8 Br s 189 14.760938 7 C px
44 -11.552728 2 C px 188 7.372113 7 C s
72 -6.918397 3 C s 374 6.157373 12 C px
102 -6.036509 4 C px 130 5.749154 5 C s
74 -5.569513 3 C py 315 -5.589042 10 C s
Vector 98 Occ=0.000000D+00 E= 2.021654D-01
MO Center= -8.5D-01, -5.4D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.798599 7 C pz 289 -4.907122 9 C pz
318 4.285876 10 C pz 46 4.059219 2 C pz
75 -3.042720 3 C pz 347 -2.924272 11 C pz
104 2.654537 4 C pz 133 -2.283174 5 C pz
376 -2.214294 12 C pz 189 0.804912 7 C px
Vector 99 Occ=0.000000D+00 E= 2.087616D-01
MO Center= 3.3D-01, -1.3D-01, 4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.091238 7 C px 315 -13.875438 10 C s
210 -13.423650 8 Br s 188 10.073238 7 C s
130 9.352039 5 C s 373 9.134338 12 C s
72 -8.418845 3 C s 102 -8.251522 4 C px
287 -7.983015 9 C px 101 7.221520 4 C s
Vector 100 Occ=0.000000D+00 E= 2.201851D-01
MO Center= -2.3D-01, 7.6D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 11.578128 8 Br s 189 -7.132871 7 C px
162 -6.044109 6 C pz 161 -5.459015 6 C py
73 5.340334 3 C px 44 -5.145144 2 C px
103 -4.864597 4 C py 376 4.459589 12 C pz
317 4.255639 10 C py 132 4.232154 5 C py
Vector 101 Occ=0.000000D+00 E= 2.210942D-01
MO Center= 7.4D-01, 1.9D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 16.395813 6 C pz 376 -11.833699 12 C pz
191 -9.458950 7 C pz 133 -7.623259 5 C pz
347 4.554814 11 C pz 289 4.470812 9 C pz
210 4.121274 8 Br s 104 4.012182 4 C pz
46 3.752182 2 C pz 318 -3.084440 10 C pz
Vector 102 Occ=0.000000D+00 E= 2.249742D-01
MO Center= 9.2D-02, 2.5D-01, -1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.811299 10 C s 101 -22.186558 4 C s
130 -19.826629 5 C s 72 16.538434 3 C s
344 16.588285 11 C s 287 13.031066 9 C px
190 10.299492 7 C py 73 10.154237 3 C px
346 9.884558 11 C py 373 -9.636111 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267920D-01
MO Center= 1.7D-01, 2.1D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.978317 6 C pz 376 -8.864921 12 C pz
191 -6.212914 7 C pz 315 4.351692 10 C s
347 3.741718 11 C pz 101 -3.059379 4 C s
130 -2.661309 5 C s 289 2.186260 9 C pz
46 2.155892 2 C pz 72 2.159725 3 C s
Vector 104 Occ=0.000000D+00 E= 2.324958D-01
MO Center= -4.5D-01, 3.7D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.088482 10 C s 101 -26.552675 4 C s
130 -22.987369 5 C s 72 19.223918 3 C s
190 14.866324 7 C py 344 14.917929 11 C s
73 13.514626 3 C px 373 -13.460229 12 C s
287 13.180510 9 C px 188 -11.535788 7 C s
Vector 105 Occ=0.000000D+00 E= 2.371563D-01
MO Center= -3.6D-01, 5.9D-02, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.527914 10 C s 374 9.668399 12 C px
101 -8.897657 4 C s 160 -8.125569 6 C px
344 7.536265 11 C s 131 6.616744 5 C px
73 6.493721 3 C px 189 6.229389 7 C px
159 5.527956 6 C s 287 4.827989 9 C px
Vector 106 Occ=0.000000D+00 E= 2.422995D-01
MO Center= -6.4D-01, 8.0D-01, -7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.288230 10 C s 101 17.088281 4 C s
189 -14.712302 7 C px 130 12.719245 5 C s
210 9.095164 8 Br s 344 -8.779181 11 C s
375 -8.783202 12 C py 72 -6.500213 3 C s
316 -6.333521 10 C px 73 -5.991500 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449022D-01
MO Center= -1.2D+00, -5.9D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.496339 7 C px 315 -7.937919 10 C s
317 7.838229 10 C py 375 7.549767 12 C py
287 -6.784241 9 C px 346 -5.920223 11 C py
345 5.753508 11 C px 210 -5.369689 8 Br s
422 -5.317187 16 H s 130 4.894750 5 C s
Vector 108 Occ=0.000000D+00 E= 2.581004D-01
MO Center= -9.4D-01, 6.1D-01, -9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 23.808556 10 C s 101 -15.513426 4 C s
161 13.836268 6 C py 188 -10.098445 7 C s
130 -9.971232 5 C s 72 9.907840 3 C s
288 9.304140 9 C py 344 9.276210 11 C s
373 -8.033213 12 C s 287 7.106174 9 C px
Vector 109 Occ=0.000000D+00 E= 2.616607D-01
MO Center= -6.7D-01, 3.8D-01, -6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.631870 10 C s 189 -16.785958 7 C px
130 -15.917290 5 C s 72 14.500356 3 C s
287 14.113534 9 C px 101 -13.877495 4 C s
160 12.448461 6 C px 373 -12.015878 12 C s
73 9.895252 3 C px 374 -9.756927 12 C px
Vector 110 Occ=0.000000D+00 E= 2.636961D-01
MO Center= 5.5D-01, -1.1D-01, 6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.465616 10 C s 189 -9.146581 7 C px
130 -9.061139 5 C s 72 7.936589 3 C s
160 7.834745 6 C px 287 7.830753 9 C px
101 -7.319578 4 C s 373 -6.562337 12 C s
374 -6.324370 12 C px 73 5.743655 3 C px
Vector 111 Occ=0.000000D+00 E= 2.772230D-01
MO Center= -2.7D-01, -1.5D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.369706 10 C s 344 15.828986 11 C s
101 -15.106651 4 C s 161 15.000512 6 C py
287 12.603910 9 C px 45 12.052339 2 C py
346 11.463436 11 C py 73 11.018975 3 C px
131 10.902792 5 C px 188 -10.931829 7 C s
Vector 112 Occ=0.000000D+00 E= 2.824567D-01
MO Center= -1.7D+00, 7.5D-01, -9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.851469 2 C pz 376 -6.694152 12 C pz
75 -3.180157 3 C pz 17 -2.464004 1 O pz
347 2.296107 11 C pz 162 2.015947 6 C pz
374 1.849819 12 C px 44 -1.774029 2 C px
104 1.681403 4 C pz 73 1.582437 3 C px
Vector 113 Occ=0.000000D+00 E= 2.837714D-01
MO Center= -1.4D+00, 8.4D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -9.993591 12 C px 44 9.382351 2 C px
189 -9.089553 7 C px 160 8.944765 6 C px
73 -8.341195 3 C px 39 5.811993 2 C s
101 5.534296 4 C s 315 -4.517928 10 C s
132 -4.219233 5 C py 286 4.087358 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915128D-01
MO Center= -1.3D+00, -7.1D-02, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.233965 4 C s 315 -16.454485 10 C s
130 11.657557 5 C s 344 -10.908997 11 C s
189 -10.811716 7 C px 74 -10.167032 3 C py
103 10.000441 4 C py 72 -9.570788 3 C s
316 -8.595444 10 C px 73 -7.556275 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978119D-01
MO Center= -4.0D-01, 7.7D-01, -2.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.479139 10 C s 101 -15.491285 4 C s
130 -15.204901 5 C s 375 10.288628 12 C py
102 10.205072 4 C px 73 8.785986 3 C px
344 8.771998 11 C s 190 8.548634 7 C py
72 7.200363 3 C s 374 7.192780 12 C px
Vector 116 Occ=0.000000D+00 E= 3.029520D-01
MO Center= -4.1D-01, -1.2D-01, -3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.199494 2 C px 375 9.642131 12 C py
189 -9.586190 7 C px 160 8.198214 6 C px
345 -8.202073 11 C px 374 -8.126283 12 C px
102 7.926680 4 C px 315 7.877617 10 C s
103 7.726334 4 C py 130 -7.482305 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152764D-01
MO Center= 1.8D-01, 7.4D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.485301 10 C s 130 -12.011679 5 C s
287 11.548936 9 C px 72 10.256014 3 C s
74 -10.137370 3 C py 103 9.681405 4 C py
373 -9.588547 12 C s 188 -9.451586 7 C s
102 9.038989 4 C px 210 8.817410 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.153226D-01
MO Center= -5.1D-01, -1.1D-01, -3.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.315863 10 C s 130 -17.567962 5 C s
101 -15.231887 4 C s 287 14.828806 9 C px
72 14.190525 3 C s 102 13.089142 4 C px
131 -12.441598 5 C px 375 10.888787 12 C py
190 10.663389 7 C py 373 -9.865245 12 C s
Vector 119 Occ=0.000000D+00 E= 3.243162D-01
MO Center= -1.5D+00, -6.3D-01, -9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.423418 10 C s 101 -18.173547 4 C s
130 -15.552948 5 C s 317 14.934321 10 C py
73 14.615560 3 C px 344 14.633502 11 C s
316 13.192808 10 C px 442 11.717837 18 H s
374 10.447747 12 C px 45 10.189847 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266437D-01
MO Center= -1.2D+00, 2.2D-02, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.940388 4 C s 210 -8.918365 8 Br s
14 -7.633672 1 O s 103 7.546894 4 C py
130 7.478985 5 C s 317 -7.028017 10 C py
72 -6.695686 3 C s 190 -6.674186 7 C py
74 -6.373288 3 C py 288 6.087583 9 C py
Vector 121 Occ=0.000000D+00 E= 3.290844D-01
MO Center= 1.2D+00, -6.5D-01, 9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.263625 8 Br pz 191 4.001215 7 C pz
219 -2.991987 8 Br pz 46 2.685029 2 C pz
101 -2.636155 4 C s 162 -2.337255 6 C pz
130 -2.231444 5 C s 315 2.228243 10 C s
272 2.163471 8 Br fzzz 265 2.086156 8 Br fxxz
Vector 122 Occ=0.000000D+00 E= 3.398576D-01
MO Center= -1.4D-01, 6.7D-01, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.929976 6 C py 190 -8.883462 7 C py
103 8.098719 4 C py 288 7.831858 9 C py
130 6.780529 5 C s 101 6.451011 4 C s
132 -6.410620 5 C py 282 -6.369304 9 C s
72 -5.917040 3 C s 432 5.363227 17 H s
Vector 123 Occ=0.000000D+00 E= 3.486186D-01
MO Center= 4.8D-01, -4.3D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.811156 7 C px 374 7.570496 12 C px
160 -7.520906 6 C px 184 -5.913814 7 C s
344 5.063601 11 C s 159 4.711730 6 C s
188 4.643784 7 C s 210 -4.533231 8 Br s
14 -4.389104 1 O s 44 -4.391278 2 C px
Vector 124 Occ=0.000000D+00 E= 3.614856D-01
MO Center= -2.4D-01, 4.8D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.409773 7 C px 317 8.568127 10 C py
375 8.546290 12 C py 14 -7.815068 1 O s
188 7.558549 7 C s 346 -7.432743 11 C py
422 -7.324523 16 H s 126 7.157940 5 C s
131 6.740253 5 C px 160 -6.727772 6 C px
Vector 125 Occ=0.000000D+00 E= 3.652400D-01
MO Center= -6.6D-01, 2.2D-01, -4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.433154 10 C s 131 -6.465867 5 C px
422 6.256140 16 H s 374 5.441340 12 C px
375 -5.454231 12 C py 344 5.254705 11 C s
45 4.822035 2 C py 161 4.834351 6 C py
44 -4.551147 2 C px 189 4.148750 7 C px
Vector 126 Occ=0.000000D+00 E= 3.781761D-01
MO Center= -1.1D+00, 3.5D-01, -7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.559878 8 Br s 189 14.388987 7 C px
103 10.928403 4 C py 14 9.784810 1 O s
101 9.517721 4 C s 375 -9.376854 12 C py
315 -8.109176 10 C s 130 7.752789 5 C s
345 7.565423 11 C px 44 7.520606 2 C px
Vector 127 Occ=0.000000D+00 E= 3.938868D-01
MO Center= -7.2D-01, -2.9D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.143157 7 C px 210 -19.743791 8 Br s
374 10.365559 12 C px 44 -9.769303 2 C px
160 -8.669002 6 C px 188 8.297595 7 C s
102 -7.500627 4 C px 72 -7.086939 3 C s
311 -6.842593 10 C s 16 -5.559746 1 O py
Vector 128 Occ=0.000000D+00 E= 4.099505D-01
MO Center= -4.9D-01, 5.1D-01, -3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.086638 7 C px 44 -8.860360 2 C px
210 -7.956347 8 Br s 374 7.740085 12 C px
160 -7.551250 6 C px 14 -5.530984 1 O s
373 4.353056 12 C s 188 4.083838 7 C s
159 3.795612 6 C s 131 3.593703 5 C px
Vector 129 Occ=0.000000D+00 E= 4.250198D-01
MO Center= -6.4D-01, -6.2D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.396836 12 C px 155 7.690867 6 C s
160 7.506387 6 C px 131 -6.023507 5 C px
369 5.847041 12 C s 344 -5.801502 11 C s
14 -5.467978 1 O s 345 5.154737 11 C px
375 4.739190 12 C py 422 4.288448 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306699D-01
MO Center= -7.2D-01, 1.0D+00, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.145301 10 C s 101 -13.114035 4 C s
130 -9.583986 5 C s 72 8.805206 3 C s
375 8.685163 12 C py 344 8.514249 11 C s
155 -7.239474 6 C s 102 6.609904 4 C px
316 6.544148 10 C px 190 6.461645 7 C py
Vector 131 Occ=0.000000D+00 E= 4.339291D-01
MO Center= -6.8D-01, -2.0D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.969201 8 Br s 288 -6.603571 9 C py
315 -5.921289 10 C s 14 -5.149597 1 O s
97 5.098979 4 C s 189 -4.802188 7 C px
391 4.790247 13 H s 282 4.646065 9 C s
161 -4.571816 6 C py 346 -4.155757 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480225D-01
MO Center= -9.6D-02, 5.9D-01, -7.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.746879 8 Br s 189 -13.898080 7 C px
188 -8.189189 7 C s 155 6.936973 6 C s
374 -6.268949 12 C px 72 5.721114 3 C s
373 -5.629783 12 C s 315 5.458856 10 C s
44 4.934751 2 C px 68 -4.900188 3 C s
Vector 133 Occ=0.000000D+00 E= 4.646474D-01
MO Center= -9.0D-01, 9.0D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.103155 2 C px 39 -7.681991 2 C s
14 6.576043 1 O s 315 -5.375608 10 C s
73 -5.246118 3 C px 184 5.151092 7 C s
131 -4.972832 5 C px 374 -4.766368 12 C px
189 4.700515 7 C px 287 -4.197854 9 C px
Vector 134 Occ=0.000000D+00 E= 4.722904D-01
MO Center= -3.9D-01, 5.4D-01, -6.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 3.053615 12 C s 160 2.971146 6 C px
191 -2.759732 7 C pz 162 2.726736 6 C pz
374 -2.314225 12 C px 189 -1.842112 7 C px
223 1.601775 8 Br px 210 -1.580183 8 Br s
131 -1.521377 5 C px 14 -1.499284 1 O s
Vector 135 Occ=0.000000D+00 E= 4.741487D-01
MO Center= -5.0D-01, -3.3D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.379906 12 C s 160 8.699273 6 C px
189 -6.130115 7 C px 374 -5.404203 12 C px
287 5.166687 9 C px 282 -5.042637 9 C s
68 4.792880 3 C s 14 -4.735002 1 O s
131 -4.718900 5 C px 223 4.256652 8 Br px
Vector 136 Occ=0.000000D+00 E= 4.754453D-01
MO Center= -1.2D+00, 1.4D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.879619 10 C s 344 7.371651 11 C s
374 7.039697 12 C px 101 -6.954349 4 C s
155 -6.224081 6 C s 73 5.969980 3 C px
161 5.655971 6 C py 160 -5.356677 6 C px
130 -5.038171 5 C s 45 4.843500 2 C py
Vector 137 Occ=0.000000D+00 E= 4.853152D-01
MO Center= -7.7D-01, 1.1D+00, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.409115 10 C s 130 -9.850922 5 C s
160 9.627621 6 C px 72 9.142668 3 C s
44 8.267203 2 C px 101 -7.743735 4 C s
287 7.465040 9 C px 374 -7.447552 12 C px
210 -7.014529 8 Br s 190 6.229094 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913260D-01
MO Center= -1.1D-01, -3.1D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.471881 7 C px 210 -17.250631 8 Br s
344 6.320177 11 C s 188 6.097976 7 C s
422 -5.970442 16 H s 282 5.590180 9 C s
160 -5.414652 6 C px 223 5.140483 8 Br px
288 5.145062 9 C py 340 -5.006463 11 C s
Vector 139 Occ=0.000000D+00 E= 4.978419D-01
MO Center= -1.1D+00, 4.1D-02, -1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.850502 11 C s 39 -6.031342 2 C s
184 -5.395685 7 C s 126 5.353183 5 C s
311 -4.716946 10 C s 101 3.413201 4 C s
103 3.409148 4 C py 282 3.422814 9 C s
313 -3.393352 10 C py 315 -3.397274 10 C s
Vector 140 Occ=0.000000D+00 E= 4.992016D-01
MO Center= -1.0D+00, 8.3D-02, -9.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.209796 11 C s 39 -2.538752 2 C s
315 -2.454771 10 C s 126 2.138020 5 C s
311 -2.147815 10 C s 101 2.034815 4 C s
287 -1.758071 9 C px 184 -1.690615 7 C s
72 -1.649629 3 C s 74 -1.652723 3 C py
Vector 141 Occ=0.000000D+00 E= 5.052044D-01
MO Center= -5.7D-01, 1.3D+00, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.267629 5 C s 315 -8.496298 10 C s
97 -5.859253 4 C s 184 -5.675124 7 C s
101 5.273523 4 C s 161 -5.090366 6 C py
422 5.096790 16 H s 14 -4.926293 1 O s
103 4.533688 4 C py 288 -4.169960 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252358D-01
MO Center= -1.2D+00, 2.0D+00, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.983271 3 C pz 191 0.828989 7 C pz
75 -0.762379 3 C pz 162 -0.730554 6 C pz
100 0.636200 4 C pz 67 -0.598150 3 C pz
376 -0.505407 12 C pz 42 0.467901 2 C pz
46 0.456311 2 C pz 101 0.431664 4 C s
Vector 143 Occ=0.000000D+00 E= 5.319971D-01
MO Center= -6.3D-01, -1.6D+00, -5.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.683807 12 C pz 162 -1.309456 6 C pz
46 -1.238442 2 C pz 314 -0.907531 10 C pz
315 0.900973 10 C s 285 -0.876800 9 C pz
318 0.822836 10 C pz 347 -0.770539 11 C pz
75 0.757593 3 C pz 191 0.673564 7 C pz
Vector 144 Occ=0.000000D+00 E= 5.366478D-01
MO Center= -1.2D+00, 3.2D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.434973 10 C s 282 -7.123129 9 C s
126 -6.707634 5 C s 97 6.574867 4 C s
157 5.397011 6 C py 371 -5.405817 12 C py
422 -5.182533 16 H s 131 4.969648 5 C px
68 -4.751447 3 C s 184 4.416133 7 C s
Vector 145 Occ=0.000000D+00 E= 5.434037D-01
MO Center= -1.4D+00, 3.4D-01, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.639559 10 C s 101 -14.346157 4 C s
130 -13.210526 5 C s 72 9.210348 3 C s
73 8.365897 3 C px 340 8.350236 11 C s
311 -8.193552 10 C s 373 -7.867556 12 C s
287 6.799486 9 C px 344 6.728972 11 C s
Vector 146 Occ=0.000000D+00 E= 5.443924D-01
MO Center= -7.5D-01, 6.8D-02, -2.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 6.908804 10 C s 101 -4.622534 4 C s
130 -4.575692 5 C s 311 -3.649779 10 C s
340 3.504403 11 C s 72 3.012347 3 C s
73 2.916268 3 C px 373 -2.833324 12 C s
282 2.542145 9 C s 188 -2.418439 7 C s
Vector 147 Occ=0.000000D+00 E= 5.555132D-01
MO Center= -9.1D-01, 3.9D-01, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.449042 10 C s 39 6.804473 2 C s
156 6.230793 6 C px 370 6.213463 12 C px
210 5.413466 8 Br s 186 -5.045717 7 C py
41 -4.931385 2 C py 101 -4.920633 4 C s
130 -4.860280 5 C s 282 -4.394324 9 C s
Vector 148 Occ=0.000000D+00 E= 5.629379D-01
MO Center= -8.5D-01, 9.1D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.823765 7 C px 97 -9.467470 4 C s
68 9.172926 3 C s 340 8.926456 11 C s
160 8.846003 6 C px 374 -8.249931 12 C px
126 7.200437 5 C s 344 -5.742666 11 C s
131 -5.461911 5 C px 210 4.731635 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.652933D-01
MO Center= -7.4D-01, 1.5D+00, 3.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.157329 12 C pz 162 3.955490 6 C pz
191 -2.795049 7 C pz 46 2.335718 2 C pz
68 2.087328 3 C s 75 -2.040580 3 C pz
374 -1.937339 12 C px 189 -1.923723 7 C px
160 1.898711 6 C px 97 -1.727730 4 C s
Vector 150 Occ=0.000000D+00 E= 5.867703D-01
MO Center= -6.9D-01, -5.1D-01, -7.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.237395 2 C s 315 -3.251921 10 C s
191 -2.088079 7 C pz 101 1.947431 4 C s
344 -1.863568 11 C s 289 1.784582 9 C pz
162 1.660168 6 C pz 189 -1.666856 7 C px
130 1.629819 5 C s 184 1.547265 7 C s
Vector 151 Occ=0.000000D+00 E= 5.903012D-01
MO Center= -5.5D-01, 1.9D-01, -7.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.399316 10 C s 189 11.093173 7 C px
344 9.233946 11 C s 374 8.353229 12 C px
39 -8.198808 2 C s 101 -8.207351 4 C s
160 -6.925459 6 C px 210 -6.579670 8 Br s
161 6.383831 6 C py 14 6.044201 1 O s
Vector 152 Occ=0.000000D+00 E= 5.951806D-01
MO Center= -6.8D-01, 5.3D-01, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -1.892369 10 C s 101 1.878322 4 C s
376 -1.857294 12 C pz 374 -1.562211 12 C px
162 1.484323 6 C pz 46 1.312325 2 C pz
160 1.263451 6 C px 344 -1.258636 11 C s
191 -1.106361 7 C pz 130 1.093126 5 C s
Vector 153 Occ=0.000000D+00 E= 5.979773D-01
MO Center= -7.6D-01, 3.6D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.644971 4 C s 315 -6.332450 10 C s
130 5.869290 5 C s 210 -5.590244 8 Br s
374 -5.368417 12 C px 73 -5.226589 3 C px
68 -5.182004 3 C s 282 -5.145603 9 C s
157 -5.111974 6 C py 44 4.950590 2 C px
Vector 154 Occ=0.000000D+00 E= 6.103888D-01
MO Center= 2.2D-01, -4.2D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.060531 7 C s 39 8.164174 2 C s
189 8.177164 7 C px 210 -7.899383 8 Br s
223 6.953920 8 Br px 315 -6.612543 10 C s
311 -5.902550 10 C s 287 -5.564866 9 C px
317 5.371269 10 C py 72 -4.500144 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157606D-01
MO Center= -5.4D-01, -1.0D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.909630 6 C pz 376 -2.607947 12 C pz
191 -1.902529 7 C pz 133 -1.861971 5 C pz
314 -1.301844 10 C pz 249 -1.099549 8 Br dxz
42 1.048726 2 C pz 71 -0.995818 3 C pz
343 0.945622 11 C pz 267 0.912641 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.257158D-01
MO Center= 6.3D-01, -3.8D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.441438 8 Br dxz 191 2.093088 7 C pz
243 -1.376133 8 Br dxz 162 -1.177583 6 C pz
187 1.107429 7 C pz 46 0.899777 2 C pz
126 0.871420 5 C s 343 0.851001 11 C pz
42 0.768984 2 C pz 97 -0.750000 4 C s
Vector 157 Occ=0.000000D+00 E= 6.313929D-01
MO Center= 1.6D+00, -2.4D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.709963 6 C pz 133 -2.592813 5 C pz
126 2.514199 5 C s 104 2.049200 4 C pz
245 -1.861517 8 Br dyz 251 1.754830 8 Br dyz
39 1.693639 2 C s 376 -1.638553 12 C pz
191 -1.407760 7 C pz 97 -1.363679 4 C s
Vector 158 Occ=0.000000D+00 E= 6.335820D-01
MO Center= -4.7D-01, 4.7D-01, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.631937 5 C s 340 -9.884262 11 C s
39 9.647519 2 C s 68 -9.600687 3 C s
311 8.811834 10 C s 184 -5.387393 7 C s
97 -4.795056 4 C s 287 4.014106 9 C px
375 -3.951823 12 C py 315 3.923519 10 C s
Vector 159 Occ=0.000000D+00 E= 6.408424D-01
MO Center= -5.1D-01, 1.2D+00, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.203272 7 C s 189 11.637720 7 C px
68 10.860390 3 C s 287 -7.868069 9 C px
282 -7.457448 9 C s 73 -7.188275 3 C px
130 7.081468 5 C s 190 -7.108473 7 C py
315 -6.898020 10 C s 72 -6.623654 3 C s
Vector 160 Occ=0.000000D+00 E= 6.416098D-01
MO Center= -1.0D+00, 6.4D-01, -6.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.464815 6 C pz 376 -3.341412 12 C pz
191 -2.456712 7 C pz 347 2.348169 11 C pz
184 -1.897505 7 C s 189 -1.903092 7 C px
318 -1.725705 10 C pz 42 1.514391 2 C pz
289 1.452859 9 C pz 68 -1.266885 3 C s
Vector 161 Occ=0.000000D+00 E= 6.473325D-01
MO Center= -8.7D-01, 1.7D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 3.739269 9 C s 39 3.667308 2 C s
347 2.102803 11 C pz 131 -2.071172 5 C px
315 2.014301 10 C s 318 -1.875695 10 C pz
345 1.756757 11 C px 287 1.741457 9 C px
155 -1.495583 6 C s 289 1.481744 9 C pz
Vector 162 Occ=0.000000D+00 E= 6.486495D-01
MO Center= -1.3D+00, -4.1D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.755547 2 C s 282 8.873456 9 C s
317 -5.388145 10 C py 287 4.732506 9 C px
155 -4.393140 6 C s 345 4.349784 11 C px
441 -4.149547 18 H s 315 4.020285 10 C s
442 -3.856039 18 H s 14 -3.770775 1 O s
Vector 163 Occ=0.000000D+00 E= 6.552217D-01
MO Center= -6.0D-01, 1.0D+00, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.781784 5 C s 97 10.538583 4 C s
131 -10.457091 5 C px 160 10.452803 6 C px
374 -9.810967 12 C px 130 -9.720526 5 C s
315 9.115421 10 C s 102 8.200734 4 C px
39 -7.992218 2 C s 375 7.860767 12 C py
Vector 164 Occ=0.000000D+00 E= 6.583450D-01
MO Center= -6.5D-01, -1.5D+00, -6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.594867 10 C py 288 9.392067 9 C py
101 7.246658 4 C s 340 -6.517384 11 C s
369 6.440377 12 C s 190 -6.036112 7 C py
130 5.873428 5 C s 287 -5.832375 9 C px
184 -5.780951 7 C s 431 5.670390 17 H s
Vector 165 Occ=0.000000D+00 E= 6.646384D-01
MO Center= -4.8D-01, 1.3D+00, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.333522 10 C s 103 10.935953 4 C py
74 -10.390853 3 C py 344 9.389373 11 C s
282 9.219288 9 C s 45 8.363331 2 C py
161 6.761446 6 C py 39 6.623246 2 C s
402 6.400043 14 H s 73 6.098527 3 C px
Vector 166 Occ=0.000000D+00 E= 6.693220D-01
MO Center= -3.7D-01, 5.8D-01, -4.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.510797 12 C pz 162 -3.539434 6 C pz
315 -2.710093 10 C s 46 -2.456002 2 C pz
133 2.344677 5 C pz 184 -2.212024 7 C s
101 2.079863 4 C s 131 -2.041199 5 C px
344 -1.890992 11 C s 374 -1.833254 12 C px
Vector 167 Occ=0.000000D+00 E= 6.726884D-01
MO Center= -6.5D-01, -3.0D-01, 3.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 2.769839 10 C s 101 -2.167722 4 C s
184 2.154516 7 C s 191 -1.894120 7 C pz
46 -1.798501 2 C pz 126 1.763777 5 C s
187 1.723240 7 C pz 344 1.718160 11 C s
340 1.598501 11 C s 131 1.424402 5 C px
Vector 168 Occ=0.000000D+00 E= 6.759301D-01
MO Center= -2.9D-01, 1.3D+00, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.133319 10 C s 97 15.746396 4 C s
101 -11.504423 4 C s 340 11.177136 11 C s
68 -9.419968 3 C s 375 9.392916 12 C py
130 -8.725436 5 C s 72 8.594491 3 C s
344 7.142728 11 C s 288 6.858079 9 C py
Vector 169 Occ=0.000000D+00 E= 6.871662D-01
MO Center= -9.0D-01, -2.0D-01, -8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.800640 4 C s 315 -15.562844 10 C s
311 13.947267 10 C s 130 12.300146 5 C s
73 -10.568944 3 C px 72 -9.201280 3 C s
190 -8.963786 7 C py 282 -8.186185 9 C s
39 7.388671 2 C s 189 -7.391200 7 C px
Vector 170 Occ=0.000000D+00 E= 6.935157D-01
MO Center= -1.9D-01, 1.2D-01, -2.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.335454 12 C pz 162 2.241012 6 C pz
191 -1.042425 7 C pz 347 1.031489 11 C pz
315 -0.960249 10 C s 270 0.864690 8 Br fyyz
73 -0.774435 3 C px 101 0.742396 4 C s
318 -0.733860 10 C pz 289 0.727925 9 C pz
Vector 171 Occ=0.000000D+00 E= 6.965927D-01
MO Center= 3.1D-02, -3.2D-01, -8.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.393978 5 C s 282 8.074489 9 C s
184 -7.745071 7 C s 317 6.871998 10 C py
287 -6.310691 9 C px 375 6.219304 12 C py
161 -5.678317 6 C py 315 -5.642898 10 C s
345 -5.220977 11 C px 346 -5.104073 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065546D-01
MO Center= -3.3D-01, -5.7D-02, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.055726 10 C s 315 -10.456306 10 C s
68 8.899329 3 C s 130 7.002009 5 C s
369 -6.557978 12 C s 340 -6.249774 11 C s
373 6.152140 12 C s 188 6.054281 7 C s
161 -5.795270 6 C py 39 -5.678186 2 C s
Vector 173 Occ=0.000000D+00 E= 7.140986D-01
MO Center= 5.7D-01, -2.0D-01, 5.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.750731 6 C s 282 -8.919705 9 C s
288 6.435887 9 C py 190 -6.095508 7 C py
315 -5.653004 10 C s 130 5.308647 5 C s
432 5.124531 17 H s 189 4.710726 7 C px
287 -4.695885 9 C px 186 -4.226962 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236593D-01
MO Center= -4.3D-01, 3.9D-01, -4.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.983199 6 C pz 376 -0.981614 12 C pz
372 0.929335 12 C pz 68 -0.881910 3 C s
129 -0.868709 5 C pz 288 -0.854877 9 C py
184 -0.829076 7 C s 282 0.817272 9 C s
71 0.706111 3 C pz 161 -0.644536 6 C py
Vector 175 Occ=0.000000D+00 E= 7.276013D-01
MO Center= 4.9D-01, -5.1D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.867226 7 C px 184 -8.171354 7 C s
210 -7.758733 8 Br s 315 -7.416616 10 C s
282 6.849777 9 C s 188 5.707375 7 C s
161 -5.420936 6 C py 311 5.322760 10 C s
373 5.015871 12 C s 345 4.900622 11 C px
Vector 176 Occ=0.000000D+00 E= 7.365378D-01
MO Center= -1.0D+00, 3.4D-01, -6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.065969 7 C px 187 1.023727 7 C pz
285 -0.844564 9 C pz 184 -0.838903 7 C s
210 -0.690969 8 Br s 42 -0.672896 2 C pz
158 -0.645901 6 C pz 191 0.644371 7 C pz
71 0.627675 3 C pz 372 0.556791 12 C pz
Vector 177 Occ=0.000000D+00 E= 7.451807D-01
MO Center= -1.0D+00, 4.0D-01, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.790512 7 C px 68 4.745092 3 C s
184 -3.708352 7 C s 128 -3.486260 5 C py
315 3.217324 10 C s 98 3.172436 4 C px
317 3.134603 10 C py 157 -2.952589 6 C py
344 2.914787 11 C s 374 2.877977 12 C px
Vector 178 Occ=0.000000D+00 E= 7.482688D-01
MO Center= -6.2D-01, 3.8D-01, -4.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.688172 7 C px 68 6.019378 3 C s
315 5.941401 10 C s 101 -4.790407 4 C s
340 -4.696967 11 C s 344 4.578413 11 C s
317 4.427683 10 C py 128 -4.292507 5 C py
98 3.986258 4 C px 316 4.002566 10 C px
Vector 179 Occ=0.000000D+00 E= 7.633208D-01
MO Center= 2.9D-01, -3.5D-01, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.184733 7 C px 160 -7.869676 6 C px
210 -7.597519 8 Br s 374 7.354944 12 C px
311 -6.852088 10 C s 371 -6.764737 12 C py
342 -6.289341 11 C py 157 5.733964 6 C py
282 5.462291 9 C s 41 -5.094194 2 C py
Vector 180 Occ=0.000000D+00 E= 7.734657D-01
MO Center= -9.1D-01, -4.4D-02, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.619086 2 C s 340 -10.018632 11 C s
155 9.749330 6 C s 126 -9.173906 5 C s
369 -8.764877 12 C s 101 5.085110 4 C s
130 4.971794 5 C s 342 4.914027 11 C py
97 4.869941 4 C s 312 -4.761157 10 C px
Vector 181 Occ=0.000000D+00 E= 7.758098D-01
MO Center= 4.2D-01, -2.3D-01, -2.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.003851 6 C pz 191 -2.437737 7 C pz
376 -2.101570 12 C pz 39 2.085287 2 C s
158 -1.521923 6 C pz 68 -1.437302 3 C s
369 -1.319587 12 C s 289 1.212379 9 C pz
155 1.181234 6 C s 187 1.178303 7 C pz
Vector 182 Occ=0.000000D+00 E= 7.821878D-01
MO Center= -4.2D-01, -1.2D-03, -4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.215381 2 C s 68 -10.001355 3 C s
184 9.635875 7 C s 282 -9.079836 9 C s
97 8.257544 4 C s 126 -7.536615 5 C s
157 5.603620 6 C py 311 5.494523 10 C s
312 5.014248 10 C px 283 4.820062 9 C px
Vector 183 Occ=0.000000D+00 E= 7.934066D-01
MO Center= -8.5D-01, 1.2D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.744711 11 C s 369 -12.998680 12 C s
155 12.504437 6 C s 184 -11.225176 7 C s
311 -11.268188 10 C s 282 9.218694 9 C s
39 8.505484 2 C s 315 -8.338036 10 C s
126 -5.580513 5 C s 41 5.262188 2 C py
Vector 184 Occ=0.000000D+00 E= 8.001178D-01
MO Center= -5.9D-01, -2.3D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.701557 5 C s 97 -6.576011 4 C s
157 -5.198023 6 C py 315 -4.955180 10 C s
101 4.599927 4 C s 184 -4.607787 7 C s
156 -4.100815 6 C px 39 3.997832 2 C s
344 -4.011339 11 C s 374 -3.909341 12 C px
Vector 185 Occ=0.000000D+00 E= 8.147791D-01
MO Center= 1.7D-01, 6.4D-01, 9.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.378141 5 C s 184 -4.832117 7 C s
315 -4.300721 10 C s 97 -3.335028 4 C s
130 3.260650 5 C s 160 -2.979010 6 C px
101 2.860274 4 C s 44 -2.530830 2 C px
155 2.513574 6 C s 72 -2.435083 3 C s
Vector 186 Occ=0.000000D+00 E= 8.158105D-01
MO Center= -2.0D-02, 6.4D-01, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.915229 7 C s 126 -2.488038 5 C s
155 -2.040515 6 C s 160 1.855499 6 C px
315 1.848056 10 C s 270 -1.712988 8 Br fyyz
162 -1.650996 6 C pz 219 1.655109 8 Br pz
374 -1.654763 12 C px 44 1.583654 2 C px
Vector 187 Occ=0.000000D+00 E= 8.328995D-01
MO Center= 3.8D-01, 3.4D-01, 4.4D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.313510 8 Br fyyz 100 0.914821 4 C pz
265 -0.881574 8 Br fxxz 71 -0.822105 3 C pz
376 -0.729908 12 C pz 46 0.647694 2 C pz
267 -0.613674 8 Br fxyz 42 0.531871 2 C pz
251 0.506065 8 Br dyz 272 -0.501434 8 Br fzzz
Vector 188 Occ=0.000000D+00 E= 8.507718D-01
MO Center= -7.9D-01, -5.3D-01, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.407732 7 C s 155 -8.127015 6 C s
315 6.224335 10 C s 342 5.751729 11 C py
126 5.607245 5 C s 284 -5.551478 9 C py
311 5.566285 10 C s 68 -5.232214 3 C s
287 4.871634 9 C px 101 -4.835452 4 C s
Vector 189 Occ=0.000000D+00 E= 8.645485D-01
MO Center= -7.6D-01, 1.3D+00, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.366216 12 C s 184 8.694202 7 C s
126 -8.102436 5 C s 155 -7.171969 6 C s
41 6.902197 2 C py 99 -6.914978 4 C py
128 -5.494008 5 C py 97 5.339295 4 C s
70 5.034457 3 C py 69 4.992489 3 C px
Vector 190 Occ=0.000000D+00 E= 8.849670D-01
MO Center= 7.7D-01, -8.3D-01, 5.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.050322 8 Br fxyz 314 1.094835 10 C pz
285 -1.054818 9 C pz 162 -0.975760 6 C pz
158 0.891664 6 C pz 156 -0.532460 6 C px
219 -0.515676 8 Br pz 265 0.516496 8 Br fxxz
144 0.510720 5 C dyz 327 0.489852 10 C dxz
Vector 191 Occ=0.000000D+00 E= 8.874484D-01
MO Center= 1.0D-01, 3.7D-01, -1.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.132339 8 Br pz 265 -2.369010 8 Br fxxz
270 -1.771033 8 Br fyyz 216 1.627324 8 Br pz
272 -1.115666 8 Br fzzz 225 1.097263 8 Br pz
100 -1.015065 4 C pz 71 0.953109 3 C pz
262 -0.887526 8 Br fzzz 260 -0.825683 8 Br fyyz
Vector 192 Occ=0.000000D+00 E= 8.974368D-01
MO Center= -1.2D+00, 6.4D-01, -4.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.208190 2 C py 68 -9.219785 3 C s
370 -7.935921 12 C px 184 -7.124952 7 C s
101 6.976080 4 C s 40 6.440774 2 C px
315 -6.182318 10 C s 14 5.875161 1 O s
189 -5.450972 7 C px 156 -5.389241 6 C px
Vector 193 Occ=0.000000D+00 E= 9.236491D-01
MO Center= 6.1D-01, -2.0D-01, 9.4D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.817264 11 C s 311 9.552775 10 C s
155 8.085251 6 C s 210 6.619039 8 Br s
185 5.527890 7 C px 371 -5.466510 12 C py
128 5.300638 5 C py 247 -5.069155 8 Br dxx
39 4.969622 2 C s 209 4.786545 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318751D-01
MO Center= -7.9D-01, 9.3D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.239649 3 C s 155 8.070771 6 C s
39 -7.212604 2 C s 97 -6.584768 4 C s
70 -5.485771 3 C py 369 4.873120 12 C s
40 -4.274356 2 C px 342 -4.293018 11 C py
189 -3.707996 7 C px 282 -3.661427 9 C s
Vector 195 Occ=0.000000D+00 E= 9.431949D-01
MO Center= -9.7D-02, -9.5D-01, -2.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.486308 9 C s 184 -9.975055 7 C s
315 -8.856560 10 C s 340 7.609368 11 C s
284 4.998621 9 C py 311 -4.978156 10 C s
130 4.921858 5 C s 186 4.886612 7 C py
313 -4.889187 10 C py 72 -4.794671 3 C s
Vector 196 Occ=0.000000D+00 E= 9.566691D-01
MO Center= -8.3D-01, 2.0D-03, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.404006 8 Br pz 42 1.147477 2 C pz
372 -1.048317 12 C pz 272 -0.981070 8 Br fzzz
270 -0.934092 8 Br fyyz 71 -0.844701 3 C pz
157 0.789653 6 C py 285 -0.791101 9 C pz
128 0.776516 5 C py 216 0.743605 8 Br pz
Vector 197 Occ=0.000000D+00 E= 9.655702D-01
MO Center= 5.4D-01, 5.4D-01, 1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.180911 5 C py 155 7.320023 6 C s
156 5.828013 6 C px 157 5.252698 6 C py
98 -5.177818 4 C px 14 -5.059738 1 O s
370 4.962892 12 C px 218 -4.236544 8 Br py
185 -4.069430 7 C px 39 3.801387 2 C s
Vector 198 Occ=0.000000D+00 E= 9.803963D-01
MO Center= -6.4D-01, 8.3D-02, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.265204 7 C s 282 -7.381385 9 C s
40 6.661016 2 C px 14 6.145586 1 O s
157 5.782068 6 C py 210 -5.483629 8 Br s
371 -5.153880 12 C py 340 -4.969706 11 C s
185 -4.752816 7 C px 44 4.689266 2 C px
Vector 199 Occ=0.000000D+00 E= 9.846141D-01
MO Center= 2.1D+00, -8.2D-01, 6.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.855002 8 Br pz 272 -5.492359 8 Br fzzz
216 5.200759 8 Br pz 270 -5.193071 8 Br fyyz
225 5.119405 8 Br pz 265 -4.312945 8 Br fxxz
255 -2.870000 8 Br fxxz 260 -2.843559 8 Br fyyz
262 -2.837233 8 Br fzzz 191 -2.751138 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.880249D-01
MO Center= -4.4D-01, 1.1D-01, -3.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.387075 6 C pz 187 1.376632 7 C pz
265 -1.333349 8 Br fxxz 372 -1.212811 12 C pz
191 -1.184541 7 C pz 340 -1.130518 11 C s
370 -1.016860 12 C px 343 1.006613 11 C pz
376 -1.008552 12 C pz 371 -0.967234 12 C py
Vector 201 Occ=0.000000D+00 E= 1.003273D+00
MO Center= -9.2D-01, 2.1D-01, -3.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.563703 11 C s 371 11.098796 12 C py
68 9.098843 3 C s 315 -8.803398 10 C s
369 -8.303731 12 C s 186 -7.677704 7 C py
370 7.611703 12 C px 342 7.563700 11 C py
39 -7.297699 2 C s 40 -6.184396 2 C px
Vector 202 Occ=0.000000D+00 E= 1.011014D+00
MO Center= -2.9D-01, -3.5D-01, -3.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.145286 6 C s 97 -10.301471 4 C s
184 -8.941560 7 C s 39 -7.081907 2 C s
189 7.032334 7 C px 186 -6.460491 7 C py
283 -6.286334 9 C px 156 5.605659 6 C px
128 5.485874 5 C py 369 4.719661 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026561D+00
MO Center= -8.0D-01, 3.4D-02, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.741200 2 C s 68 -14.599754 3 C s
311 14.460933 10 C s 282 -13.229238 9 C s
97 12.983079 4 C s 184 11.664968 7 C s
369 -11.540124 12 C s 126 -10.554794 5 C s
340 -10.484939 11 C s 185 -8.252118 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032456D+00
MO Center= -9.9D-01, -4.8D-01, -5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.678946 10 C pz 162 1.605092 6 C pz
343 1.589199 11 C pz 376 -1.197432 12 C pz
71 -1.001961 3 C pz 155 0.960233 6 C s
329 -0.943572 10 C dyz 42 0.931527 2 C pz
184 -0.927500 7 C s 358 -0.879174 11 C dyz
Vector 205 Occ=0.000000D+00 E= 1.044924D+00
MO Center= -4.0D-01, 1.9D+00, -4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.006469 4 C pz 129 -1.617774 5 C pz
71 -1.490273 3 C pz 144 -0.877410 5 C dyz
104 -0.868285 4 C pz 408 0.789064 14 H pz
68 0.739843 3 C s 86 -0.736441 3 C dyz
115 -0.692559 4 C dyz 270 -0.685370 8 Br fyyz
Vector 206 Occ=0.000000D+00 E= 1.062741D+00
MO Center= -3.2D+00, 1.1D+00, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.781581 7 C s 282 -9.126348 9 C s
369 8.930769 12 C s 340 -8.659360 11 C s
14 -7.363957 1 O s 311 6.781659 10 C s
44 -6.613298 2 C px 155 -4.511268 6 C s
39 4.310310 2 C s 315 4.011357 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078863D+00
MO Center= -8.0D-01, -1.7D-01, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.052651 8 Br s 189 -3.217250 7 C px
158 2.789075 6 C pz 369 -2.731181 12 C s
187 -2.701282 7 C pz 372 -2.132000 12 C pz
156 -2.042628 6 C px 285 2.034740 9 C pz
311 -2.022421 10 C s 282 1.729775 9 C s
Vector 208 Occ=0.000000D+00 E= 1.081967D+00
MO Center= 1.5D+00, -1.8D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 19.897561 8 Br s 189 -14.986858 7 C px
369 -13.997820 12 C s 311 -9.660120 10 C s
156 -7.958935 6 C px 282 7.345963 9 C s
370 -7.125029 12 C px 188 -7.033616 7 C s
223 -6.712279 8 Br px 155 6.509681 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087747D+00
MO Center= -6.6D-01, 5.5D-01, -4.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 2.701931 8 Br s 189 -1.757291 7 C px
223 -1.088649 8 Br px 387 -0.984443 12 C dyz
173 -0.973677 6 C dyz 129 0.921194 5 C pz
369 -0.921482 12 C s 343 -0.894488 11 C pz
100 -0.857506 4 C pz 418 0.839209 15 H pz
Vector 210 Occ=0.000000D+00 E= 1.095676D+00
MO Center= 3.8D-01, 6.3D-03, 6.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.683475 3 C s 155 -12.755913 6 C s
210 -12.067074 8 Br s 97 -11.333476 4 C s
370 8.671445 12 C px 39 -7.719547 2 C s
223 7.479254 8 Br px 126 7.286646 5 C s
184 7.002173 7 C s 41 -6.733971 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112388D+00
MO Center= -8.0D-01, -1.4D-01, -5.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.269028 2 C pz 265 -1.230682 8 Br fxxz
340 1.169867 11 C s 311 -1.108678 10 C s
369 -1.100251 12 C s 267 -1.089364 8 Br fxyz
298 1.080891 9 C dxz 39 1.065081 2 C s
42 1.034920 2 C pz 55 1.031595 2 C dxz
Vector 212 Occ=0.000000D+00 E= 1.122112D+00
MO Center= -5.6D-01, 5.8D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.082709 12 C s 39 -8.530847 2 C s
156 8.508176 6 C px 340 -7.844052 11 C s
184 -6.877957 7 C s 97 -5.870899 4 C s
186 -5.402485 7 C py 223 -4.084789 8 Br px
341 -4.097854 11 C px 128 4.042727 5 C py
Vector 213 Occ=0.000000D+00 E= 1.129082D+00
MO Center= -8.7D-01, 6.3D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.951878 2 C s 184 -9.580535 7 C s
155 9.463620 6 C s 68 -9.262996 3 C s
370 8.864920 12 C px 186 -8.577985 7 C py
371 -8.477016 12 C py 156 8.039867 6 C px
369 -7.993552 12 C s 10 -7.255804 1 O s
Vector 214 Occ=0.000000D+00 E= 1.132951D+00
MO Center= -4.0D-01, 8.6D-01, 4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.925743 5 C s 68 23.030387 3 C s
97 -23.102993 4 C s 155 -20.216070 6 C s
127 -13.076580 5 C px 99 10.746574 4 C py
157 -8.981641 6 C py 41 -8.618998 2 C py
70 -7.621549 3 C py 39 -6.383648 2 C s
Vector 215 Occ=0.000000D+00 E= 1.139028D+00
MO Center= -2.5D+00, 9.9D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.528051 5 C s 97 -5.671220 4 C s
155 -5.626478 6 C s 68 4.358321 3 C s
282 4.146958 9 C s 340 4.149262 11 C s
184 -3.842296 7 C s 127 -3.474096 5 C px
311 -3.398628 10 C s 370 3.395473 12 C px
Vector 216 Occ=0.000000D+00 E= 1.143272D+00
MO Center= -8.5D-01, 2.1D-02, -7.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 18.994920 11 C s 155 -14.551071 6 C s
282 13.562253 9 C s 311 -10.294335 10 C s
370 10.208837 12 C px 97 -9.962781 4 C s
371 7.999318 12 C py 156 7.120810 6 C px
184 -6.900554 7 C s 126 6.848098 5 C s
Vector 217 Occ=0.000000D+00 E= 1.155834D+00
MO Center= -9.8D-01, -6.5D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.158588 2 C s 282 -10.401909 9 C s
210 7.451137 8 Br s 315 6.385079 10 C s
370 6.260370 12 C px 126 -6.208812 5 C s
41 -5.933618 2 C py 97 5.843995 4 C s
371 -5.641929 12 C py 223 -5.271795 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159190D+00
MO Center= -3.4D-01, -3.5D-01, -5.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.843019 8 Br fxxz 369 2.231945 12 C s
219 -1.612901 8 Br pz 187 -1.410007 7 C pz
97 -1.356857 4 C s 155 -1.242223 6 C s
39 -1.215867 2 C s 162 -1.123948 6 C pz
356 -1.113974 11 C dxz 376 1.103222 12 C pz
Vector 219 Occ=0.000000D+00 E= 1.165752D+00
MO Center= -5.9D-01, 7.0D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.766158 4 C s 39 10.857957 2 C s
184 -8.212654 7 C s 370 7.443416 12 C px
369 -6.834538 12 C s 282 6.593674 9 C s
156 5.973259 6 C px 315 -4.965161 10 C s
41 -4.769461 2 C py 371 -4.734822 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171735D+00
MO Center= -7.4D-01, -1.3D-02, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.669266 12 C s 126 15.107897 5 C s
340 -12.655791 11 C s 155 -12.203130 6 C s
184 10.681718 7 C s 282 -6.946879 9 C s
39 -5.464027 2 C s 127 -5.091030 5 C px
342 -5.072598 11 C py 97 -4.703627 4 C s
Vector 221 Occ=0.000000D+00 E= 1.175956D+00
MO Center= -6.9D-01, -5.4D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.792111 10 C s 340 -19.689228 11 C s
282 -17.118323 9 C s 126 16.013393 5 C s
369 14.421265 12 C s 97 -12.129337 4 C s
155 -11.428664 6 C s 313 11.482347 10 C py
184 10.856430 7 C s 39 -9.986729 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203685D+00
MO Center= -4.9D-01, -9.4D-03, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.008530 9 C s 311 -16.827389 10 C s
340 13.774463 11 C s 369 -10.702754 12 C s
39 10.528886 2 C s 184 -9.530953 7 C s
186 8.014735 7 C py 155 7.466350 6 C s
189 -7.319343 7 C px 160 6.690000 6 C px
Vector 223 Occ=0.000000D+00 E= 1.209828D+00
MO Center= -4.4D-01, 6.8D-01, -3.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.759389 12 C s 155 -16.791834 6 C s
126 -12.982606 5 C s 156 12.713973 6 C px
340 -11.056159 11 C s 370 10.612444 12 C px
282 -10.107603 9 C s 39 10.004138 2 C s
311 9.640767 10 C s 371 -9.052007 12 C py
Vector 224 Occ=0.000000D+00 E= 1.217725D+00
MO Center= -9.1D-01, 4.9D-01, 2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.954499 12 C px 155 -4.689824 6 C s
39 4.479133 2 C s 41 -3.559622 2 C py
189 -3.223997 7 C px 156 3.079078 6 C px
68 2.955260 3 C s 340 2.505090 11 C s
210 2.063043 8 Br s 282 -1.878998 9 C s
Vector 225 Occ=0.000000D+00 E= 1.220144D+00
MO Center= -1.3D+00, 1.1D+00, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.616875 2 C s 155 -15.689636 6 C s
370 13.551797 12 C px 41 -12.258379 2 C py
68 11.282470 3 C s 340 8.023966 11 C s
369 -6.439381 12 C s 14 -5.735978 1 O s
44 -4.693972 2 C px 69 -4.673801 3 C px
Vector 226 Occ=0.000000D+00 E= 1.229206D+00
MO Center= 3.6D-02, 2.0D-01, -5.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 19.229743 9 C s 369 -19.066445 12 C s
186 15.700070 7 C py 184 14.049578 7 C s
156 -13.365462 6 C px 189 11.113041 7 C px
157 10.614372 6 C py 39 9.004626 2 C s
97 -7.996610 4 C s 311 -7.153273 10 C s
Vector 227 Occ=0.000000D+00 E= 1.245061D+00
MO Center= -5.1D-01, -1.2D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.370710 5 C s 97 -10.811035 4 C s
156 -9.769842 6 C px 369 -9.429921 12 C s
370 -9.131719 12 C px 155 8.121818 6 C s
68 7.387874 3 C s 184 5.781765 7 C s
40 -5.015692 2 C px 185 4.653831 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249538D+00
MO Center= -6.6D-01, 4.9D-01, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.383386 4 C s 369 -25.978628 12 C s
68 -23.558445 3 C s 39 21.033381 2 C s
157 20.201398 6 C py 371 -19.752995 12 C py
184 18.355901 7 C s 126 -16.485629 5 C s
186 14.932139 7 C py 40 14.086975 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266425D+00
MO Center= -1.0D+00, 1.1D+00, -6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 2.738595 12 C s 97 -2.428389 4 C s
126 2.367151 5 C s 155 -2.218148 6 C s
68 2.113481 3 C s 39 -1.760464 2 C s
40 -1.765640 2 C px 142 -1.558579 5 C dxz
156 1.450351 6 C px 84 -1.366468 3 C dxz
Vector 230 Occ=0.000000D+00 E= 1.268883D+00
MO Center= -7.2D-01, 2.0D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.129386 9 C s 311 -25.765567 10 C s
369 -25.006494 12 C s 155 19.991109 6 C s
184 -18.224817 7 C s 185 18.312470 7 C px
340 17.709582 11 C s 157 -17.218951 6 C py
156 -15.760702 6 C px 370 -14.717760 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275722D+00
MO Center= -1.0D+00, 4.7D-01, -4.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.341355 6 C s 68 -19.558195 3 C s
369 -19.597053 12 C s 126 -18.366183 5 C s
39 15.164161 2 C s 40 14.249859 2 C px
97 14.057577 4 C s 370 -11.533872 12 C px
371 -10.816372 12 C py 156 -9.806309 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288297D+00
MO Center= -1.0D+00, -2.6D-01, -1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 37.786275 7 C s 340 -36.586080 11 C s
157 25.082210 6 C py 371 -21.092699 12 C py
126 -19.813959 5 C s 311 19.734760 10 C s
282 -17.430944 9 C s 185 -16.204001 7 C px
39 14.881411 2 C s 155 -13.683009 6 C s
Vector 233 Occ=0.000000D+00 E= 1.301016D+00
MO Center= -8.4D-01, 9.6D-02, -9.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.324893 11 C s 184 -3.391743 7 C s
39 -3.103813 2 C s 371 2.918227 12 C py
311 -2.877819 10 C s 157 -2.797797 6 C py
282 2.505688 9 C s 126 2.469767 5 C s
185 1.932531 7 C px 298 -1.928151 9 C dxz
Vector 234 Occ=0.000000D+00 E= 1.308020D+00
MO Center= -7.1D-01, 7.2D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.894276 7 C s 155 -14.410730 6 C s
39 -12.551606 2 C s 157 12.055571 6 C py
97 10.890334 4 C s 185 -10.544243 7 C px
369 7.641231 12 C s 98 -7.315687 4 C px
315 7.184900 10 C s 69 -6.430577 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311153D+00
MO Center= -2.4D-01, -3.7D-01, -2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.843149 12 C s 126 7.802401 5 C s
342 -7.204534 11 C py 311 -6.939141 10 C s
97 -5.633588 4 C s 312 5.175534 10 C px
340 -4.609411 11 C s 39 -3.691515 2 C s
68 -3.647068 3 C s 130 -3.556019 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321626D+00
MO Center= -6.2D-01, 3.3D-01, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.686965 3 C dyz 329 -1.591882 10 C dyz
376 -1.458260 12 C pz 265 1.433775 8 Br fxxz
171 1.273273 6 C dxz 162 1.126137 6 C pz
369 -1.105946 12 C s 115 -1.086279 4 C dyz
327 1.073585 10 C dxz 358 -0.991794 11 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326358D+00
MO Center= -9.1D-01, 8.6D-01, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.909145 6 C s 39 -9.438994 2 C s
68 9.461728 3 C s 315 -7.535445 10 C s
101 6.208222 4 C s 369 5.866374 12 C s
40 -5.482126 2 C px 126 -5.440743 5 C s
344 -5.110252 11 C s 370 -4.560164 12 C px
Vector 238 Occ=0.000000D+00 E= 1.341754D+00
MO Center= -7.0D-01, -3.6D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.181885 7 C s 311 12.399010 10 C s
126 -12.069436 5 C s 282 -10.737645 9 C s
157 10.196920 6 C py 315 -9.084398 10 C s
156 -8.061598 6 C px 283 8.055492 9 C px
130 7.714235 5 C s 41 7.362109 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353713D+00
MO Center= -1.7D-01, 4.1D-01, -2.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.369065 5 C py 156 10.292074 6 C px
126 -6.352521 5 C s 98 -5.797025 4 C px
185 -5.821450 7 C px 39 -5.479665 2 C s
97 -5.458658 4 C s 184 4.790399 7 C s
68 4.467310 3 C s 70 -4.143070 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360073D+00
MO Center= -7.3D-01, 1.4D-01, -6.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.272242 3 C s 155 -2.264273 6 C s
126 1.836438 5 C s 202 -1.774956 7 C dyz
39 -1.740109 2 C s 162 -1.726468 6 C pz
358 -1.650326 11 C dyz 385 -1.583462 12 C dxz
144 1.391671 5 C dyz 113 -1.354327 4 C dxz
Vector 241 Occ=0.000000D+00 E= 1.372294D+00
MO Center= -4.3D-01, 3.0D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.911059 6 C s 97 16.017375 4 C s
126 -14.290208 5 C s 369 -13.732818 12 C s
311 -13.018007 10 C s 186 -11.863994 7 C py
283 -8.257715 9 C px 68 -8.200835 3 C s
315 7.350124 10 C s 185 5.982140 7 C px
Vector 242 Occ=0.000000D+00 E= 1.378264D+00
MO Center= -5.7D-01, 5.0D-01, -3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.532284 3 C s 39 19.712672 2 C s
126 -19.124447 5 C s 155 17.377018 6 C s
340 -12.604813 11 C s 371 -11.847718 12 C py
156 11.509154 6 C px 40 11.068319 2 C px
97 10.753589 4 C s 311 8.329711 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389807D+00
MO Center= -4.9D-01, 9.6D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.017925 10 C s 312 7.474643 10 C px
342 -6.834875 11 C py 283 6.637610 9 C px
340 -6.644955 11 C s 128 6.038117 5 C py
69 -5.690856 3 C px 184 -5.700740 7 C s
98 -5.484320 4 C px 282 -5.108074 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396796D+00
MO Center= -8.9D-01, -2.6D-01, -6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.483600 4 C s 68 -14.215721 3 C s
126 -8.820279 5 C s 282 6.712569 9 C s
40 5.614402 2 C px 39 5.586443 2 C s
99 -5.515781 4 C py 371 -4.837441 12 C py
70 4.286125 3 C py 127 4.109757 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404239D+00
MO Center= -1.4D-01, -5.9D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.328882 12 C px 342 14.679661 11 C py
312 -12.831043 10 C px 283 -11.385135 9 C px
126 10.651024 5 C s 155 -9.557315 6 C s
186 -8.107943 7 C py 156 7.960283 6 C px
157 -7.211584 6 C py 189 -7.219616 7 C px
Vector 246 Occ=0.000000D+00 E= 1.425863D+00
MO Center= -9.5D-01, 4.7D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.709116 6 C s 184 -16.694270 7 C s
369 -11.260891 12 C s 126 8.597564 5 C s
39 -8.197403 2 C s 185 7.878472 7 C px
157 -7.528797 6 C py 340 -7.267464 11 C s
311 6.525351 10 C s 98 -5.974161 4 C px
Vector 247 Occ=0.000000D+00 E= 1.436900D+00
MO Center= -7.7D-01, -1.6D-02, -5.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.350865 8 Br fxxz 155 2.262771 6 C s
200 -2.248181 7 C dxz 356 1.834749 11 C dxz
387 1.666164 12 C dyz 184 -1.641204 7 C s
86 -1.244453 3 C dyz 300 -1.093211 9 C dyz
39 -1.078113 2 C s 42 -1.054949 2 C pz
Vector 248 Occ=0.000000D+00 E= 1.450856D+00
MO Center= -1.1D+00, 9.3D-01, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.194996 4 C s 282 -8.704838 9 C s
40 -6.812528 2 C px 369 6.180068 12 C s
10 -5.750386 1 O s 340 5.649539 11 C s
370 5.582680 12 C px 155 -4.384792 6 C s
14 -4.330413 1 O s 312 4.204486 10 C px
Vector 249 Occ=0.000000D+00 E= 1.455870D+00
MO Center= -1.6D+00, 5.1D-01, -8.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.544605 3 C s 340 -9.500130 11 C s
39 -7.920058 2 C s 155 6.613513 6 C s
184 -4.353208 7 C s 189 3.667131 7 C px
313 3.474092 10 C py 287 -3.434054 9 C px
14 3.388230 1 O s 73 -2.998670 3 C px
Vector 250 Occ=0.000000D+00 E= 1.469253D+00
MO Center= -2.0D+00, 2.7D-01, -8.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.905455 12 C s 39 17.407637 2 C s
371 -12.272005 12 C py 184 10.023953 7 C s
41 -8.350915 2 C py 40 6.910310 2 C px
157 6.942921 6 C py 68 -6.588749 3 C s
282 -4.720999 9 C s 69 -4.513501 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479357D+00
MO Center= -8.4D-01, 4.0D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.042204 5 C py 282 -10.891631 9 C s
157 10.733467 6 C py 371 -10.429259 12 C py
41 -9.846584 2 C py 156 9.777542 6 C px
184 9.746343 7 C s 370 8.221321 12 C px
340 7.971453 11 C s 99 6.869345 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482888D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.921892 3 C s 39 -22.960599 2 C s
184 -11.897522 7 C s 97 -11.587239 4 C s
40 -10.634869 2 C px 10 -8.375031 1 O s
282 7.870226 9 C s 70 -6.903982 3 C py
369 6.566405 12 C s 371 6.447085 12 C py
Vector 253 Occ=0.000000D+00 E= 1.492900D+00
MO Center= -7.9D-01, 6.2D-01, -6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.551322 3 C s 115 2.355511 4 C dyz
86 -1.962895 3 C dyz 300 1.899233 9 C dyz
157 -1.555701 6 C py 329 -1.561792 10 C dyz
97 -1.533298 4 C s 142 -1.387490 5 C dxz
371 1.383761 12 C py 202 1.374796 7 C dyz
Vector 254 Occ=0.000000D+00 E= 1.495090D+00
MO Center= -8.2D-01, -3.9D-02, -5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.020871 10 C dyz 356 -1.954703 11 C dxz
113 1.750755 4 C dxz 142 -1.723850 5 C dxz
162 1.702832 6 C pz 376 -1.668969 12 C pz
300 -1.502405 9 C dyz 84 1.472338 3 C dxz
327 1.389866 10 C dxz 298 1.212343 9 C dxz
Vector 255 Occ=0.000000D+00 E= 1.500224D+00
MO Center= -6.4D-01, -8.9D-02, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.659205 7 C s 282 -13.914299 9 C s
157 -9.425829 6 C py 369 -9.314172 12 C s
39 7.571325 2 C s 186 -6.940888 7 C py
284 -6.015298 9 C py 371 5.964400 12 C py
128 -5.907205 5 C py 340 4.973378 11 C s
Vector 256 Occ=0.000000D+00 E= 1.507561D+00
MO Center= -8.7D-01, 2.0D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.175557 6 C s 370 -8.698760 12 C px
282 7.801013 9 C s 340 -6.356884 11 C s
371 -6.016664 12 C py 156 -4.845368 6 C px
342 -4.327262 11 C py 68 4.204885 3 C s
157 3.961687 6 C py 41 3.554889 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534779D+00
MO Center= -4.6D-01, 1.7D+00, -3.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.061224 12 C px 156 18.117585 6 C px
184 -14.153631 7 C s 128 12.292993 5 C py
97 -11.865107 4 C s 41 -11.621221 2 C py
340 10.683894 11 C s 369 -9.475787 12 C s
68 9.273920 3 C s 315 -8.360350 10 C s
Vector 258 Occ=0.000000D+00 E= 1.548981D+00
MO Center= -1.3D+00, -9.6D-01, -7.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.780525 6 C s 369 -28.652229 12 C s
39 16.570940 2 C s 370 -14.692249 12 C px
126 -12.851018 5 C s 101 12.264826 4 C s
68 -11.426446 3 C s 156 -11.430009 6 C px
97 11.318489 4 C s 315 -11.202855 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558023D+00
MO Center= -4.4D-01, 1.7D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.178608 6 C px 370 22.772395 12 C px
369 16.838623 12 C s 186 -13.315451 7 C py
342 12.231367 11 C py 126 -10.463202 5 C s
155 -10.216916 6 C s 311 8.854829 10 C s
371 8.279575 12 C py 97 7.095356 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567828D+00
MO Center= -8.9D-01, 5.5D-02, -5.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.868604 6 C s 369 -40.237898 12 C s
184 -31.597337 7 C s 282 25.196179 9 C s
39 24.846699 2 C s 311 -24.002885 10 C s
340 23.941177 11 C s 126 -22.492034 5 C s
68 -21.839553 3 C s 97 19.441256 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653021D+00
MO Center= -9.5D-01, 7.4D-01, -7.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.021854 10 C s 282 -7.223127 9 C s
369 6.565020 12 C s 340 -5.566080 11 C s
131 4.495397 5 C px 186 -4.415372 7 C py
74 -4.301548 3 C py 341 -3.994365 11 C px
156 3.800228 6 C px 155 -3.486086 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655845D+00
MO Center= -5.3D-01, 2.8D-01, -9.6D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.120654 6 C dyz 311 2.446304 10 C s
282 -2.229961 9 C s 200 -2.214229 7 C dxz
387 -2.071239 12 C dyz 369 2.042387 12 C s
265 1.856984 8 Br fxxz 155 -1.697204 6 C s
142 1.683871 5 C dxz 340 -1.685162 11 C s
Vector 263 Occ=0.000000D+00 E= 1.672029D+00
MO Center= -7.3D-01, 6.8D-01, -4.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.299071 11 C s 369 -7.066275 12 C s
126 -5.780486 5 C s 97 5.651923 4 C s
311 -5.281003 10 C s 155 5.250754 6 C s
161 4.443793 6 C py 103 4.086980 4 C py
375 3.783197 12 C py 342 3.752942 11 C py
Vector 264 Occ=0.000000D+00 E= 1.680887D+00
MO Center= -1.3D+00, 4.4D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.663756 4 C s 340 7.299233 11 C s
39 6.113639 2 C s 370 5.647611 12 C px
155 -5.432870 6 C s 185 -4.940793 7 C px
126 -4.848295 5 C s 157 4.323588 6 C py
156 4.180839 6 C px 68 -4.016521 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712822D+00
MO Center= -5.1D-01, -2.6D-01, -3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.336499 12 C s 39 -5.857812 2 C s
126 -5.494385 5 C s 157 3.554789 6 C py
185 -3.570739 7 C px 287 -3.461336 9 C px
315 -3.447690 10 C s 41 3.277809 2 C py
430 3.248766 17 H s 282 -2.891747 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718633D+00
MO Center= -1.1D+00, 1.5D-01, -6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.232989 6 C dxz 385 2.819757 12 C dxz
202 -2.666094 7 C dyz 358 2.081824 11 C dyz
298 -1.588877 9 C dxz 327 -1.536376 10 C dxz
144 1.434279 5 C dyz 300 -1.319703 9 C dyz
329 1.180357 10 C dyz 267 -1.137426 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740146D+00
MO Center= -1.2D+00, 6.9D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.574651 6 C s 184 -7.809344 7 C s
311 -7.805491 10 C s 126 -7.093365 5 C s
340 6.643327 11 C s 369 -6.330998 12 C s
97 6.153656 4 C s 209 5.956733 8 Br s
68 -4.848821 3 C s 282 4.840585 9 C s
Vector 268 Occ=0.000000D+00 E= 1.760182D+00
MO Center= 1.5D-01, -1.1D-01, -1.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.254693 5 C s 157 -9.216635 6 C py
186 -8.308611 7 C py 189 7.332699 7 C px
97 -6.876442 4 C s 369 6.608930 12 C s
39 -6.560848 2 C s 210 -6.059797 8 Br s
209 -5.977346 8 Br s 371 5.899084 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865074D+00
MO Center= -1.7D+00, 5.8D-01, -6.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.511646 12 C py 156 6.049802 6 C px
186 -5.877161 7 C py 68 5.788478 3 C s
40 -5.585160 2 C px 340 5.601351 11 C s
370 4.732805 12 C px 39 -4.525716 2 C s
369 4.467416 12 C s 157 -4.033936 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904730D+00
MO Center= -2.5D+00, 1.4D+00, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.482010 2 C dyz 385 -1.956026 12 C dxz
28 -1.709969 1 O dyz 84 1.628217 3 C dxz
171 -1.612026 6 C dxz 144 -1.500555 5 C dyz
209 1.470862 8 Br s 113 1.324130 4 C dxz
387 1.175282 12 C dyz 86 1.088190 3 C dyz
Vector 271 Occ=0.000000D+00 E= 1.915991D+00
MO Center= 2.4D-01, 1.3D+00, -4.7D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.280517 8 Br s 241 -8.207228 8 Br dxx
210 6.965079 8 Br s 208 -6.873184 8 Br s
126 6.579435 5 C s 246 -6.220251 8 Br dzz
244 -5.823162 8 Br dyy 157 -4.151856 6 C py
247 -3.864387 8 Br dxx 250 -3.600195 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930383D+00
MO Center= 4.1D-01, -5.6D-01, -1.4D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.341396 8 Br s 126 -10.981199 5 C s
68 -9.668019 3 C s 282 -9.447956 9 C s
155 9.137494 6 C s 97 8.967508 4 C s
371 -8.646625 12 C py 157 8.375197 6 C py
39 8.070608 2 C s 340 -8.077744 11 C s
Vector 273 Occ=0.000000D+00 E= 1.942763D+00
MO Center= -4.3D-01, -1.7D+00, -4.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.201592 8 Br s 210 11.312231 8 Br s
241 -9.753756 8 Br dxx 208 -8.997406 8 Br s
282 8.253076 9 C s 244 -8.196320 8 Br dyy
246 -8.188261 8 Br dzz 189 -5.300821 7 C px
247 -4.940887 8 Br dxx 312 -4.945819 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970144D+00
MO Center= 7.9D-01, -1.6D-01, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.178573 8 Br s 210 15.314058 8 Br s
208 -13.971061 8 Br s 241 -13.922325 8 Br dxx
244 -12.981793 8 Br dyy 246 -12.405768 8 Br dzz
156 -9.364350 6 C px 282 8.602429 9 C s
252 -7.572028 8 Br dzz 340 7.555771 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990146D+00
MO Center= 1.5D+00, -7.4D-02, 9.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.200731 4 C s 126 -5.506625 5 C s
68 -5.358125 3 C s 157 4.155696 6 C py
39 3.512662 2 C s 69 -3.245574 3 C px
371 -3.161248 12 C py 112 -3.062392 4 C dxy
127 2.772686 5 C px 83 -2.736764 3 C dxy
Vector 276 Occ=0.000000D+00 E= 1.991349D+00
MO Center= 4.2D-01, 1.0D+00, -4.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.361930 4 C s 126 -8.267135 5 C s
68 -8.028879 3 C s 157 6.041039 6 C py
39 5.136316 2 C s 69 -5.019516 3 C px
112 -4.757514 4 C dxy 371 -4.493760 12 C py
83 -4.275983 3 C dxy 127 4.132244 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014423D+00
MO Center= -1.8D+00, 8.2D-01, -5.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.095204 8 Br s 311 3.065828 10 C s
340 -2.960255 11 C s 55 -2.470787 2 C dxz
282 -2.368763 9 C s 184 1.912150 7 C s
371 -1.783583 12 C py 26 -1.771392 1 O dxz
157 1.759413 6 C py 257 1.643518 8 Br fxyz
Vector 278 Occ=0.000000D+00 E= 2.016602D+00
MO Center= -9.3D-01, -1.4D+00, -8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.835291 10 C s 340 -10.876978 11 C s
209 10.822553 8 Br s 282 -9.121312 9 C s
369 6.367200 12 C s 184 6.302194 7 C s
283 5.313141 9 C px 326 -5.222856 10 C dxy
157 5.185600 6 C py 185 -5.203123 7 C px
Vector 279 Occ=0.000000D+00 E= 2.038366D+00
MO Center= 2.4D+00, -8.8D-01, 8.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.237494 8 Br fyyz 270 -2.147370 8 Br fyyz
262 -1.187096 8 Br fzzz 257 0.995694 8 Br fxyz
272 0.891892 8 Br fzzz 209 0.797982 8 Br s
267 -0.631801 8 Br fxyz 255 0.486673 8 Br fxxz
265 -0.470094 8 Br fxxz 144 -0.389247 5 C dyz
Vector 280 Occ=0.000000D+00 E= 2.065596D+00
MO Center= 3.4D-01, 4.2D-02, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.151270 8 Br s 210 4.370674 8 Br s
370 -3.670489 12 C px 241 -3.625088 8 Br dxx
246 -3.626990 8 Br dzz 340 -3.533232 11 C s
208 -3.406059 8 Br s 315 3.366833 10 C s
188 -3.134088 7 C s 189 -2.415452 7 C px
Vector 281 Occ=0.000000D+00 E= 2.068708D+00
MO Center= 1.9D+00, -5.9D-01, 8.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.120604 8 Br fxyz 267 -2.889162 8 Br fxyz
209 -2.009292 8 Br s 243 -1.578574 8 Br dxz
219 1.396567 8 Br pz 255 -1.344154 8 Br fxxz
237 1.289241 8 Br dxz 162 -1.045996 6 C pz
191 0.886321 7 C pz 55 0.877917 2 C dxz
Vector 282 Occ=0.000000D+00 E= 2.074901D+00
MO Center= 2.0D+00, -9.4D-01, 8.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.665312 8 Br pz 243 -2.627927 8 Br dxz
255 -2.247292 8 Br fxxz 237 2.161100 8 Br dxz
257 -2.137615 8 Br fxyz 216 1.528456 8 Br pz
270 -1.494645 8 Br fyyz 209 -1.455870 8 Br s
267 1.407382 8 Br fxyz 265 1.130461 8 Br fxxz
Vector 283 Occ=0.000000D+00 E= 2.084090D+00
MO Center= 1.5D+00, -9.3D-01, 3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.154994 8 Br s 210 6.947462 8 Br s
244 -6.352870 8 Br dyy 208 -6.073344 8 Br s
282 5.879462 9 C s 184 -5.193085 7 C s
241 -5.116136 8 Br dxx 246 -4.989919 8 Br dzz
311 -4.861819 10 C s 340 4.266231 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107354D+00
MO Center= 7.5D-01, -3.1D-01, 8.0D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.714397 8 Br s 210 12.116358 8 Br s
369 -10.476942 12 C s 246 -9.665091 8 Br dzz
208 -9.490452 8 Br s 244 -8.464125 8 Br dyy
156 -8.220466 6 C px 241 -7.143829 8 Br dxx
370 -6.302820 12 C px 250 -5.551962 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.116132D+00
MO Center= 2.3D+00, -8.6D-01, 9.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.301747 8 Br s 255 -2.863934 8 Br fxxz
265 2.397444 8 Br fxxz 243 1.664200 8 Br dxz
260 1.405564 8 Br fyyz 249 -1.320696 8 Br dxz
237 -1.204414 8 Br dxz 219 -1.152500 8 Br pz
210 1.142320 8 Br s 376 1.038784 12 C pz
Vector 286 Occ=0.000000D+00 E= 2.125368D+00
MO Center= 1.4D+00, -6.8D-02, 4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.417639 7 C px 155 4.562743 6 C s
169 2.982648 6 C dxx 141 2.789186 5 C dxy
383 -2.707033 12 C dxx 186 -2.647445 7 C py
157 -2.579876 6 C py 315 -2.464595 10 C s
184 -2.429701 7 C s 209 2.359458 8 Br s
Vector 287 Occ=0.000000D+00 E= 2.146536D+00
MO Center= 9.6D-01, -4.4D-01, 2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.973710 8 Br s 155 6.868140 6 C s
186 -6.702672 7 C py 184 -6.472366 7 C s
218 5.372180 8 Br py 157 -5.116975 6 C py
210 4.885446 8 Br s 156 3.464492 6 C px
283 -3.405725 9 C px 93 -3.376506 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180426D+00
MO Center= -5.2D-01, 1.4D-01, -3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.537709 12 C dyy 97 -4.195067 4 C s
40 -3.939107 2 C px 68 3.937539 3 C s
282 -3.672083 9 C s 126 3.579765 5 C s
430 -3.300434 17 H s 297 -3.172340 9 C dxy
209 3.037356 8 Br s 315 -3.040678 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217783D+00
MO Center= 1.4D+00, -1.5D-01, 4.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.471332 8 Br s 155 -9.124202 6 C s
186 7.561566 7 C py 340 6.512622 11 C s
282 6.081400 9 C s 218 -5.944533 8 Br py
210 5.628134 8 Br s 189 -5.178231 7 C px
156 -4.262217 6 C px 311 -3.555027 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249535D+00
MO Center= -8.0D-01, 6.5D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.299482 8 Br s 140 8.069046 5 C dxx
420 -7.136755 16 H s 122 6.424334 5 C s
114 -5.710267 4 C dyy 410 5.215086 15 H s
93 -4.993343 4 C s 210 4.644929 8 Br s
126 -4.482250 5 C s 172 -4.433487 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254946D+00
MO Center= 1.1D+00, -1.6D-01, 3.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.902361 8 Br s 210 7.492108 8 Br s
155 -6.448656 6 C s 244 -5.061991 8 Br dyy
208 -4.981533 8 Br s 223 -4.790484 8 Br px
400 -4.762041 14 H s 246 -4.723773 8 Br dzz
268 4.265268 8 Br fxzz 241 -4.139721 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.295293D+00
MO Center= -4.2D-01, -1.7D-01, -3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.575076 10 C dyy 440 -7.534962 18 H s
209 7.374715 8 Br s 307 7.144422 10 C s
354 -6.504889 11 C dxx 410 -5.635164 15 H s
450 5.526390 19 H s 400 5.350786 14 H s
336 -5.305037 11 C s 114 5.093005 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339336D+00
MO Center= 2.5D+00, -9.2D-01, 8.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.563209 8 Br pz 216 15.215305 8 Br pz
222 -8.918018 8 Br pz 265 -8.662513 8 Br fxxz
270 -8.648405 8 Br fyyz 272 -8.648085 8 Br fzzz
255 -7.514152 8 Br fxxz 260 -7.483738 8 Br fyyz
262 -7.481925 8 Br fzzz 225 4.692382 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344704D+00
MO Center= -1.3D-01, -1.8D-01, -1.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.267372 8 Br s 210 10.433039 8 Br s
184 -8.774372 7 C s 223 -6.490003 8 Br px
450 -6.176602 19 H s 39 -6.115901 2 C s
217 -5.917149 8 Br px 354 5.927882 11 C dxx
189 -5.584841 7 C px 384 5.047240 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368173D+00
MO Center= -1.6D+00, 6.1D-01, -6.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.357573 1 O s 184 -6.985743 7 C s
390 -6.934297 13 H s 155 6.809701 6 C s
218 5.807501 8 Br py 140 5.256101 5 C dxx
420 -5.255155 16 H s 12 4.602319 1 O py
410 4.440310 15 H s 170 4.411344 6 C dxy
Vector 296 Occ=0.000000D+00 E= 2.407185D+00
MO Center= -1.9D-01, 2.1D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.056916 8 Br s 184 -7.132724 7 C s
10 -7.038139 1 O s 210 6.223765 8 Br s
218 5.887100 8 Br py 223 -5.088953 8 Br px
217 -4.193493 8 Br px 384 3.747156 12 C dxy
390 3.740880 13 H s 254 -3.584760 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438230D+00
MO Center= -2.2D+00, 7.7D-01, -8.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.438955 8 Br s 10 -10.357281 1 O s
39 -8.027610 2 C s 53 7.707479 2 C dxx
354 7.670945 11 C dxx 369 7.047265 12 C s
450 -6.937052 19 H s 440 6.872750 18 H s
68 6.825231 3 C s 311 6.271157 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484199D+00
MO Center= 1.0D-01, 4.7D-01, -6.8D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.220929 5 C s 97 -9.196573 4 C s
282 -7.984574 9 C s 140 -7.832974 5 C dxx
410 -7.584481 15 H s 209 7.439159 8 Br s
420 7.335904 16 H s 112 6.735452 4 C dxy
114 6.209441 4 C dyy 186 -5.753979 7 C py
Vector 299 Occ=0.000000D+00 E= 2.495832D+00
MO Center= 4.6D-01, -1.3D-01, 2.6D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.414109 8 Br s 210 8.897304 8 Br s
185 -7.865240 7 C px 246 -5.770288 8 Br dzz
184 -5.648335 7 C s 244 -5.676040 8 Br dyy
217 -5.591586 8 Br px 170 5.294494 6 C dxy
208 -5.318029 8 Br s 189 -5.003648 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541141D+00
MO Center= 1.0D+00, -4.6D-01, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.770290 8 Br py 215 11.894466 8 Br py
264 -7.836568 8 Br fxxy 184 7.240277 7 C s
221 -7.058935 8 Br py 269 -7.039969 8 Br fyyy
311 7.034496 10 C s 271 -6.961603 8 Br fyzz
210 -6.637041 8 Br s 209 -6.587607 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562241D+00
MO Center= -1.4D+00, 9.7D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.953602 8 Br py 68 8.561399 3 C s
97 -8.329234 4 C s 215 7.412129 8 Br py
189 6.613486 7 C px 209 -6.091301 8 Br s
83 6.008059 3 C dxy 160 -5.674596 6 C px
54 5.600484 2 C dxy 112 5.621707 4 C dxy
Vector 302 Occ=0.000000D+00 E= 2.611707D+00
MO Center= -3.2D-01, 8.6D-02, -2.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.534148 8 Br s 217 9.116397 8 Br px
184 9.050276 7 C s 209 -9.057765 8 Br s
170 8.944362 6 C dxy 384 8.714149 12 C dxy
189 7.073853 7 C px 223 6.163983 8 Br px
155 -5.265785 6 C s 214 5.272853 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.633320D+00
MO Center= -7.8D-01, 6.4D-01, -4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -2.216386 8 Br pz 217 2.039274 8 Br px
170 2.016557 6 C dxy 384 1.966230 12 C dxy
210 -1.686490 8 Br s 184 1.644654 7 C s
189 1.356341 7 C px 216 -1.278447 8 Br pz
223 1.232503 8 Br px 214 1.180874 8 Br px
Vector 304 Occ=0.000000D+00 E= 2.649460D+00
MO Center= -8.2D-01, -2.9D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.603410 7 C pz 310 0.593165 10 C pz
219 0.567819 8 Br pz 281 0.558840 9 C pz
38 -0.540696 2 C pz 306 -0.522400 10 C pz
179 -0.507614 7 C pz 96 -0.503898 4 C pz
191 0.504907 7 C pz 339 0.503390 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778400D+00
MO Center= -1.8D+00, 8.5D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.913453 8 Br px 209 10.897630 8 Br s
214 6.831537 8 Br px 189 5.248403 7 C px
263 -4.256975 8 Br fxxx 268 -4.154188 8 Br fxzz
210 -4.124107 8 Br s 266 -4.140708 8 Br fxyy
220 -4.024189 8 Br px 39 3.925289 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791707D+00
MO Center= -1.6D+00, 4.0D-01, -8.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.223032 8 Br px 209 1.102847 8 Br s
376 -1.004351 12 C pz 67 0.920916 3 C pz
339 -0.857611 11 C pz 162 0.770171 6 C pz
214 0.701986 8 Br px 63 -0.682597 3 C pz
335 0.641180 11 C pz 310 0.600027 10 C pz
Vector 307 Occ=0.000000D+00 E= 2.806841D+00
MO Center= -6.1D-01, -4.7D-01, -4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.958996 8 Br s 217 5.762763 8 Br px
214 3.301428 8 Br px 208 -2.255750 8 Br s
263 -2.204218 8 Br fxxx 268 -2.112104 8 Br fxzz
246 -2.058529 8 Br dzz 241 -2.034157 8 Br dxx
244 -1.998212 8 Br dyy 220 -1.952608 8 Br px
Vector 308 Occ=0.000000D+00 E= 2.812864D+00
MO Center= 4.6D-02, 4.7D-01, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 17.141626 8 Br s 217 14.883907 8 Br px
214 8.525688 8 Br px 208 -5.636932 8 Br s
263 -5.507596 8 Br fxxx 241 -5.324451 8 Br dxx
282 5.341220 9 C s 268 -5.214835 8 Br fxzz
246 -5.066991 8 Br dzz 220 -4.995411 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.820737D+00
MO Center= -2.7D-01, 1.1D+00, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.483510 8 Br s 217 7.538595 8 Br px
214 4.317568 8 Br px 282 2.896467 9 C s
208 -2.805035 8 Br s 263 -2.754286 8 Br fxxx
241 -2.693579 8 Br dxx 268 -2.630639 8 Br fxzz
220 -2.522979 8 Br px 246 -2.500923 8 Br dzz
Vector 310 Occ=0.000000D+00 E= 2.838494D+00
MO Center= -8.5D-01, -5.9D-01, -5.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.106848 9 C pz 162 -0.815178 6 C pz
277 -0.789486 9 C pz 368 0.759032 12 C pz
376 0.761015 12 C pz 267 0.647661 8 Br fxyz
202 0.574937 7 C dyz 364 -0.535661 12 C pz
154 -0.531303 6 C pz 339 -0.518432 11 C pz
Vector 311 Occ=0.000000D+00 E= 2.841735D+00
MO Center= -7.9D-01, 7.7D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.885119 5 C pz 310 0.697776 10 C pz
67 -0.684746 3 C pz 121 -0.629519 5 C pz
96 -0.594382 4 C pz 38 0.554923 2 C pz
339 -0.544287 11 C pz 306 -0.498472 10 C pz
63 0.494505 3 C pz 46 0.487976 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895147D+00
MO Center= -6.6D-01, 1.8D+00, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.850577 12 C s 156 6.259699 6 C px
370 5.690192 12 C px 217 -5.423268 8 Br px
40 -4.629224 2 C px 155 -4.508370 6 C s
410 4.211804 15 H s 10 -4.114985 1 O s
68 3.912561 3 C s 189 -3.290557 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917116D+00
MO Center= -1.0D+00, -1.1D+00, -6.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.055264 8 Br s 155 -8.606614 6 C s
185 -6.325242 7 C px 39 6.230918 2 C s
217 5.219614 8 Br px 440 -4.969659 18 H s
157 4.634880 6 C py 184 4.558415 7 C s
370 4.049029 12 C px 208 -3.924758 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925451D+00
MO Center= -8.9D-01, 3.0D-01, -5.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.031954 6 C pz 154 0.981230 6 C pz
38 -0.785940 2 C pz 368 0.780078 12 C pz
209 0.676949 8 Br s 150 -0.650625 6 C pz
202 -0.607104 7 C dyz 183 -0.603650 7 C pz
281 -0.584533 9 C pz 376 -0.585361 12 C pz
Vector 315 Occ=0.000000D+00 E= 3.026305D+00
MO Center= -7.2D-01, -6.2D-02, -4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.110884 8 Br s 217 5.043881 8 Br px
184 4.067717 7 C s 156 -3.376875 6 C px
369 -3.245129 12 C s 370 -3.232698 12 C px
214 2.907851 8 Br px 430 -2.861281 17 H s
186 2.592512 7 C py 283 2.599501 9 C px
Vector 316 Occ=0.000000D+00 E= 3.043059D+00
MO Center= -7.9D-01, 5.9D-01, -5.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.651316 9 C s 68 4.395933 3 C s
420 -4.154586 16 H s 157 3.710221 6 C py
127 3.681185 5 C px 340 -3.466409 11 C s
126 -3.444085 5 C s 341 -3.409685 11 C px
371 -3.390399 12 C py 450 -3.285848 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049622D+00
MO Center= -9.2D-01, 3.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.720232 8 Br fxyz 191 0.709423 7 C pz
162 -0.638272 6 C pz 51 0.626820 2 C dyz
323 0.612677 10 C dyz 379 0.596940 12 C dxz
165 -0.530549 6 C dxz 350 0.513114 11 C dxz
138 0.506439 5 C dyz 202 0.503438 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065039D+00
MO Center= -1.0D+00, -9.9D-01, -6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.334020 8 Br s 184 4.780183 7 C s
217 3.997052 8 Br px 282 -3.574948 9 C s
214 2.263020 8 Br px 283 2.218774 9 C px
185 -2.149253 7 C px 341 2.058447 11 C px
430 -2.017314 17 H s 156 -1.969065 6 C px
Vector 319 Occ=0.000000D+00 E= 3.079163D+00
MO Center= -4.1D-01, 1.6D+00, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.028631 8 Br s 39 -5.324138 2 C s
370 -4.756581 12 C px 155 4.513346 6 C s
217 3.762611 8 Br px 218 -3.694864 8 Br py
184 3.600771 7 C s 127 3.486957 5 C px
156 -3.293895 6 C px 208 -2.515697 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.083033D+00
MO Center= -8.7D-01, 5.4D-01, -5.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.138620 8 Br s 39 -1.424753 2 C s
155 1.332292 6 C s 370 -1.307368 12 C px
162 1.121773 6 C pz 217 1.090875 8 Br px
376 -1.040886 12 C pz 218 -0.999952 8 Br py
127 0.971405 5 C px 156 -0.897207 6 C px
Vector 321 Occ=0.000000D+00 E= 3.135153D+00
MO Center= -7.7D-01, 1.0D+00, -4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.120051 6 C pz 368 -0.968760 12 C pz
162 0.892672 6 C pz 158 -0.881348 6 C pz
376 -0.858351 12 C pz 372 0.798400 12 C pz
96 0.760145 4 C pz 67 -0.736635 3 C pz
150 -0.702234 6 C pz 115 -0.651633 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152028D+00
MO Center= -8.2D-01, -2.6D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.962889 7 C pz 339 -0.899813 11 C pz
310 0.788207 10 C pz 387 -0.791423 12 C dyz
329 0.756350 10 C dyz 173 0.737148 6 C dyz
356 -0.726376 11 C dxz 300 -0.690391 9 C dyz
281 -0.684322 9 C pz 38 0.675111 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207077D+00
MO Center= -1.7D+00, 9.0D-01, -7.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.044416 1 O s 68 -3.411947 3 C s
39 3.346513 2 C s 14 -2.984511 1 O s
156 2.824952 6 C px 40 2.321647 2 C px
155 2.243167 6 C s 186 -2.163855 7 C py
27 -1.843632 1 O dyy 29 -1.778599 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.210002D+00
MO Center= -9.5D-01, 2.6D-01, -6.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.839601 1 O s 323 -0.804101 10 C dyz
107 0.670007 4 C dxz 78 -0.631179 3 C dxz
138 0.630677 5 C dyz 294 -0.579116 9 C dyz
51 0.509934 2 C dyz 329 0.510582 10 C dyz
358 -0.477413 11 C dyz 350 -0.446928 11 C dxz
Vector 325 Occ=0.000000D+00 E= 3.215880D+00
MO Center= -8.0D-01, 2.6D-02, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.838812 10 C dxz 292 0.787496 9 C dxz
109 0.664516 4 C dyz 352 -0.598436 11 C dyz
327 0.533701 10 C dxz 298 -0.529889 9 C dxz
80 0.504281 3 C dyz 196 -0.506720 7 C dyz
368 0.484568 12 C pz 10 -0.461132 1 O s
Vector 326 Occ=0.000000D+00 E= 3.226076D+00
MO Center= -1.0D+00, 1.5D-01, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.435510 7 C s 155 -4.294431 6 C s
340 4.095833 11 C s 68 4.002767 3 C s
282 3.841181 9 C s 186 3.298693 7 C py
209 -2.370487 8 Br s 10 -2.331261 1 O s
40 -2.267476 2 C px 440 -2.272735 18 H s
Vector 327 Occ=0.000000D+00 E= 3.256478D+00
MO Center= -9.8D-01, -8.3D-02, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.664228 6 C s 157 -4.533947 6 C py
185 3.888494 7 C px 370 -3.778024 12 C px
186 -3.542876 7 C py 184 -3.494290 7 C s
209 -3.443411 8 Br s 39 -3.310204 2 C s
371 2.546578 12 C py 41 2.430597 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297714D+00
MO Center= -8.7D-01, 1.8D+00, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.924200 5 C dxz 86 0.905373 3 C dyz
80 -0.844403 3 C dyz 49 0.801030 2 C dxz
115 -0.719720 4 C dyz 142 -0.662982 5 C dxz
51 0.652773 2 C dyz 109 0.605860 4 C dyz
57 -0.481285 2 C dyz 55 -0.455891 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307396D+00
MO Center= -1.3D+00, 6.9D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.953187 1 O s 369 -5.669305 12 C s
155 5.509623 6 C s 370 -5.127743 12 C px
68 -5.057948 3 C s 156 -4.804620 6 C px
40 3.536677 2 C px 217 -3.381956 8 Br px
184 3.172366 7 C s 210 2.102062 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314721D+00
MO Center= -1.0D+00, -9.1D-02, -6.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.477737 7 C s 126 6.139222 5 C s
39 -5.941885 2 C s 156 -5.443670 6 C px
369 -4.350779 12 C s 370 -4.189554 12 C px
340 -3.948206 11 C s 68 3.000324 3 C s
97 -2.882189 4 C s 10 -2.765153 1 O s
Vector 331 Occ=0.000000D+00 E= 3.318063D+00
MO Center= -7.7D-01, -9.8D-01, -5.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.912127 9 C dyz 300 -0.893794 9 C dyz
350 -0.811837 11 C dxz 356 0.750848 11 C dxz
196 -0.703737 7 C dyz 202 0.633105 7 C dyz
327 -0.601035 10 C dxz 321 0.597537 10 C dxz
165 -0.508661 6 C dxz 194 -0.455000 7 C dxz
Vector 332 Occ=0.000000D+00 E= 3.335860D+00
MO Center= -1.7D+00, 2.8D-01, -8.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.192877 1 O s 282 -3.349075 9 C s
40 3.310061 2 C px 340 -3.259105 11 C s
370 -3.142915 12 C px 410 -2.933292 15 H s
384 -2.583110 12 C dxy 97 2.499792 4 C s
170 -2.309494 6 C dxy 156 -1.902916 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356045D+00
MO Center= -1.0D+00, 5.9D-02, -6.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.952777 4 C s 369 -1.404669 12 C s
156 -1.114430 6 C px 10 0.965425 1 O s
155 0.808251 6 C s 352 0.785950 11 C dyz
370 -0.775811 12 C px 40 0.707802 2 C px
311 -0.703883 10 C s 69 -0.665964 3 C px
Vector 334 Occ=0.000000D+00 E= 3.360171D+00
MO Center= -8.5D-01, 8.0D-01, -5.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.706154 4 C s 369 -4.933215 12 C s
10 4.556428 1 O s 156 -4.458907 6 C px
155 4.428313 6 C s 370 -3.399917 12 C px
69 -3.073154 3 C px 209 -3.068817 8 Br s
400 -3.008846 14 H s 40 2.865912 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371525D+00
MO Center= -5.9D-01, 9.3D-01, -3.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 1.637874 10 C s 155 -1.161632 6 C s
282 -0.925908 9 C s 167 0.865083 6 C dyz
78 -0.824501 3 C dxz 138 -0.758718 5 C dyz
369 0.665225 12 C s 430 -0.632540 17 H s
187 -0.616511 7 C pz 370 0.605269 12 C px
Vector 336 Occ=0.000000D+00 E= 3.378611D+00
MO Center= -7.9D-01, -3.6D-02, -5.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.455830 10 C s 155 -6.666896 6 C s
282 -6.193691 9 C s 217 -4.009239 8 Br px
430 -3.983859 17 H s 126 3.755005 5 C s
450 -3.641104 19 H s 369 3.365117 12 C s
283 3.267892 9 C px 185 -3.224394 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385180D+00
MO Center= -8.0D-01, 9.0D-01, -5.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.995910 6 C dxy 384 2.892002 12 C dxy
68 2.861607 3 C s 209 -2.396651 8 Br s
369 2.407346 12 C s 217 -2.193104 8 Br px
440 2.027935 18 H s 39 -1.992590 2 C s
103 -1.712695 4 C py 54 1.684952 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395507D+00
MO Center= -1.1D+00, 5.7D-01, -6.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.333520 12 C s 155 5.858916 6 C s
68 -3.672318 3 C s 311 -3.681382 10 C s
282 -3.525419 9 C s 186 -3.349269 7 C py
39 3.255764 2 C s 97 -2.997564 4 C s
156 2.908683 6 C px 209 2.147885 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408822D+00
MO Center= -1.1D+00, 5.4D-01, -6.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.489350 12 C s 39 -4.795538 2 C s
340 -4.745461 11 C s 282 -3.856434 9 C s
155 3.454360 6 C s 40 -3.235654 2 C px
341 -3.245006 11 C px 97 -2.730089 4 C s
440 2.500515 18 H s 10 -2.347539 1 O s
Vector 340 Occ=0.000000D+00 E= 3.440370D+00
MO Center= -3.0D-01, 5.8D-01, -3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.403711 7 C s 282 -3.934424 9 C s
284 -2.790967 9 C py 39 -2.773757 2 C s
185 -2.684362 7 C px 370 -2.625090 12 C px
156 -2.593923 6 C px 209 2.390875 8 Br s
430 -2.313480 17 H s 311 2.290670 10 C s
Vector 341 Occ=0.000000D+00 E= 3.459775D+00
MO Center= -1.3D+00, 5.7D-01, -6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.875819 6 C pz 372 -0.790764 12 C pz
51 0.785088 2 C dyz 107 -0.773713 4 C dxz
55 0.761383 2 C dxz 292 -0.734177 9 C dxz
352 -0.735762 11 C dyz 49 -0.722696 2 C dxz
376 0.712116 12 C pz 162 -0.682432 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472562D+00
MO Center= -6.8D-01, -2.3D-01, -5.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.570908 10 C s 282 -6.104025 9 C s
369 4.660152 12 C s 217 4.619190 8 Br px
155 -4.328728 6 C s 340 -3.875422 11 C s
126 3.506985 5 C s 39 -3.261078 2 C s
313 2.775523 10 C py 214 2.571873 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492462D+00
MO Center= -4.7D-01, -2.8D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.766820 10 C dxz 187 0.758686 7 C pz
294 0.757819 9 C dyz 285 -0.706756 9 C pz
196 0.692694 7 C dyz 171 -0.684259 6 C dxz
300 -0.638959 9 C dyz 165 0.628023 6 C dxz
372 -0.614450 12 C pz 200 0.575056 7 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497691D+00
MO Center= -8.5D-01, -9.9D-02, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.648668 3 C s 97 -5.904730 4 C s
340 5.644428 11 C s 40 -4.355032 2 C px
217 -4.161915 8 Br px 311 -3.979585 10 C s
39 -3.589150 2 C s 370 3.255636 12 C px
155 -3.201174 6 C s 70 -3.174218 3 C py
Vector 345 Occ=0.000000D+00 E= 3.510842D+00
MO Center= -6.3D-01, 4.5D-01, -4.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.241307 11 C s 369 -6.842524 12 C s
311 -6.010424 10 C s 97 5.751820 4 C s
68 -5.530406 3 C s 126 -5.309413 5 C s
155 5.170255 6 C s 157 5.065491 6 C py
282 4.933908 9 C s 313 -4.321010 10 C py
Vector 346 Occ=0.000000D+00 E= 3.528875D+00
MO Center= -1.1D+00, 6.2D-01, -6.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.389352 5 C s 371 -4.462840 12 C py
97 -3.392987 4 C s 99 2.654288 4 C py
10 2.611016 1 O s 40 2.554149 2 C px
156 -2.384336 6 C px 341 -2.302550 11 C px
185 2.195679 7 C px 284 2.165270 9 C py
Vector 347 Occ=0.000000D+00 E= 3.531612D+00
MO Center= -1.1D+00, 6.1D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.637768 5 C s 371 -3.967404 12 C py
40 2.678350 2 C px 10 2.638361 1 O s
282 2.642568 9 C s 156 -2.615222 6 C px
97 -2.560032 4 C s 99 2.283462 4 C py
284 2.233423 9 C py 185 2.220324 7 C px
Vector 348 Occ=0.000000D+00 E= 3.547516D+00
MO Center= -8.2D-01, 2.8D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.277894 10 C s 369 10.182769 12 C s
97 -9.731611 4 C s 68 9.638511 3 C s
155 -9.103944 6 C s 282 -9.003614 9 C s
340 -6.404208 11 C s 370 6.268566 12 C px
156 5.963459 6 C px 184 5.144266 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568554D+00
MO Center= -8.8D-01, 1.7D-01, -5.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.980654 9 C dxz 84 0.901075 3 C dxz
113 0.861220 4 C dxz 292 0.850377 9 C dxz
327 -0.847391 10 C dxz 78 -0.754006 3 C dxz
381 0.749716 12 C dyz 107 -0.728718 4 C dxz
387 -0.723777 12 C dyz 321 0.686127 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580549D+00
MO Center= -8.7D-01, 1.1D-01, -5.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.380508 11 C s 97 -3.792487 4 C s
184 -3.661246 7 C s 311 -2.823618 10 C s
217 -2.690684 8 Br px 39 -2.594734 2 C s
127 -2.593071 5 C px 99 2.200104 4 C py
371 2.179272 12 C py 126 2.103929 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589282D+00
MO Center= -1.0D+00, 1.1D+00, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.020774 6 C dxz 57 0.965568 2 C dyz
165 -0.869013 6 C dxz 144 0.821309 5 C dyz
51 -0.757827 2 C dyz 86 0.725867 3 C dyz
55 0.717677 2 C dxz 138 -0.704475 5 C dyz
142 -0.689327 5 C dxz 49 -0.653261 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599490D+00
MO Center= -7.6D-01, 4.3D-01, -5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.155310 12 C dxz 162 1.015110 6 C pz
376 -0.931618 12 C pz 379 -0.917378 12 C dxz
171 0.768316 6 C dxz 115 -0.693333 4 C dyz
113 0.686329 4 C dxz 107 -0.678652 4 C dxz
109 0.670068 4 C dyz 329 -0.658788 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616761D+00
MO Center= -8.9D-01, -5.6D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.059205 7 C dyz 162 0.962850 6 C pz
196 -0.930693 7 C dyz 358 0.876659 11 C dyz
356 -0.837931 11 C dxz 352 -0.812797 11 C dyz
385 0.813369 12 C dxz 379 -0.686632 12 C dxz
376 -0.682065 12 C pz 329 0.658803 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622405D+00
MO Center= -7.6D-01, 1.9D-01, -5.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.851453 3 C s 39 -6.075177 2 C s
282 -5.883124 9 C s 369 5.263737 12 C s
156 4.927541 6 C px 184 4.704170 7 C s
155 -4.433026 6 C s 370 4.026546 12 C px
185 -3.050262 7 C px 340 2.963756 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632348D+00
MO Center= -1.0D+00, -2.6D-02, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.401930 5 C s 184 -4.332140 7 C s
97 -4.057008 4 C s 282 3.374173 9 C s
369 2.618200 12 C s 189 -2.518429 7 C px
127 -2.171144 5 C px 342 -2.169857 11 C py
160 1.979712 6 C px 10 1.951167 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657857D+00
MO Center= -1.0D+00, -4.8D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.282895 11 C dxz 387 1.270546 12 C dyz
381 -0.961547 12 C dyz 142 0.819248 5 C dxz
343 0.797887 11 C pz 329 -0.781170 10 C dyz
372 -0.744519 12 C pz 327 -0.713948 10 C dxz
173 0.708104 6 C dyz 350 -0.702971 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.671510D+00
MO Center= -7.3D-01, 5.5D-01, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.869427 6 C s 369 -8.525196 12 C s
311 -7.466722 10 C s 97 7.222562 4 C s
282 6.121078 9 C s 126 -4.858975 5 C s
340 4.767050 11 C s 68 -4.542114 3 C s
370 -4.172872 12 C px 184 -4.077123 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691323D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.589926 2 C dxz 86 1.316804 3 C dyz
115 -1.234105 4 C dyz 142 1.146370 5 C dxz
158 1.130462 6 C pz 200 1.083451 7 C dxz
387 -1.018579 12 C dyz 372 -0.998327 12 C pz
42 0.973710 2 C pz 71 -0.961171 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717791D+00
MO Center= -9.8D-01, 6.4D-01, -5.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.171700 9 C dyz 200 1.074513 7 C dxz
329 -0.990489 10 C dyz 86 -0.899755 3 C dyz
115 0.888800 4 C dyz 144 0.872441 5 C dyz
138 -0.739235 5 C dyz 57 -0.729258 2 C dyz
340 0.725982 11 C s 113 -0.720625 4 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727356D+00
MO Center= -1.2D+00, 5.0D-01, -6.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.292489 11 C s 157 -11.022262 6 C py
126 9.798167 5 C s 371 9.807371 12 C py
369 -9.639370 12 C s 185 6.520183 7 C px
184 -6.074278 7 C s 156 -5.218297 6 C px
282 5.001639 9 C s 128 -4.213172 5 C py
Vector 361 Occ=0.000000D+00 E= 3.739987D+00
MO Center= -1.0D+00, 7.5D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.368724 5 C s 39 -11.518570 2 C s
157 -9.186816 6 C py 371 9.076369 12 C py
97 -8.748496 4 C s 68 8.408939 3 C s
340 7.309231 11 C s 40 -5.966028 2 C px
185 5.482167 7 C px 311 -5.391089 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750201D+00
MO Center= -5.5D-01, 1.3D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.029301 7 C s 39 8.027487 2 C s
282 -6.918739 9 C s 155 -6.616577 6 C s
68 -6.453197 3 C s 311 6.396615 10 C s
97 6.194020 4 C s 340 -6.145360 11 C s
370 3.930496 12 C px 371 -3.911383 12 C py
Vector 363 Occ=0.000000D+00 E= 3.775458D+00
MO Center= -1.3D+00, 4.7D-01, -6.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.106697 3 C s 39 6.943005 2 C s
126 -5.571223 5 C s 97 4.945781 4 C s
282 -4.304856 9 C s 184 4.256926 7 C s
155 3.741920 6 C s 369 -3.469267 12 C s
157 3.383581 6 C py 127 3.279104 5 C px
Vector 364 Occ=0.000000D+00 E= 3.777734D+00
MO Center= -1.8D+00, 7.8D-01, -6.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.645053 3 C s 39 4.346533 2 C s
126 -3.608630 5 C s 97 3.143418 4 C s
282 -2.905043 9 C s 184 2.755732 7 C s
155 2.550371 6 C s 369 -2.212172 12 C s
157 2.190483 6 C py 127 2.173384 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816361D+00
MO Center= -6.9D-01, -1.2D-01, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.475134 6 C dyz 387 -2.270914 12 C dyz
202 1.532616 7 C dyz 298 1.344419 9 C dxz
358 -1.214312 11 C dyz 142 1.180341 5 C dxz
327 1.184012 10 C dxz 55 1.108683 2 C dxz
171 -1.098029 6 C dxz 167 -1.083990 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834673D+00
MO Center= -9.6D-01, 1.5D+00, -5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.473171 7 C s 155 14.208983 6 C s
340 13.648361 11 C s 369 -13.189894 12 C s
311 -10.826572 10 C s 282 10.384718 9 C s
371 7.065342 12 C py 157 -6.681591 6 C py
341 5.399833 11 C px 185 4.439218 7 C px
Vector 367 Occ=0.000000D+00 E= 3.852880D+00
MO Center= -1.6D+00, 8.3D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.709114 6 C s 369 -3.759313 12 C s
39 2.817772 2 C s 126 -2.655597 5 C s
68 -2.335307 3 C s 97 2.274601 4 C s
385 2.147312 12 C dxz 171 1.938697 6 C dxz
184 -1.840972 7 C s 57 -1.724923 2 C dyz
Vector 368 Occ=0.000000D+00 E= 3.857357D+00
MO Center= -1.0D+00, -7.6D-01, -6.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.136519 6 C s 369 -12.836713 12 C s
39 9.405980 2 C s 126 -9.374050 5 C s
68 -7.796172 3 C s 97 7.560911 4 C s
184 -6.664486 7 C s 340 5.168127 11 C s
40 4.467160 2 C px 311 -4.386233 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879677D+00
MO Center= -6.6D-01, 2.8D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.362987 12 C s 126 12.478744 5 C s
155 -12.532864 6 C s 39 -12.308751 2 C s
68 11.398122 3 C s 97 -9.435590 4 C s
157 -9.095234 6 C py 127 -6.232368 5 C px
186 -4.499780 7 C py 156 4.363424 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909569D+00
MO Center= -8.6D-01, 7.7D-01, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.333341 12 C s 155 16.760155 6 C s
39 9.799280 2 C s 68 -9.195580 3 C s
184 -8.631022 7 C s 112 6.436015 4 C dxy
370 -6.444590 12 C px 40 6.216519 2 C px
97 6.133240 4 C s 156 -6.003216 6 C px
Vector 371 Occ=0.000000D+00 E= 3.932969D+00
MO Center= -9.5D-01, -6.3D-02, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.179585 7 C s 39 10.465887 2 C s
170 -9.278078 6 C dxy 282 -9.091720 9 C s
384 -8.970512 12 C dxy 311 7.721016 10 C s
326 7.664931 10 C dxy 155 -7.250107 6 C s
340 -7.138008 11 C s 97 6.662453 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954981D+00
MO Center= -1.1D+00, 2.3D+00, -6.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.773569 14 H pz 408 -0.661956 14 H pz
415 0.647805 15 H pz 80 -0.551142 3 C dyz
86 0.543865 3 C dyz 418 -0.505580 15 H pz
109 -0.478763 4 C dyz 200 -0.446311 7 C dxz
173 0.369502 6 C dyz 84 -0.359284 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967493D+00
MO Center= -1.5D+00, -1.3D+00, -9.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832556 6 C pz 445 0.812843 18 H pz
376 -0.698561 12 C pz 448 -0.665343 18 H pz
191 -0.638354 7 C pz 323 0.593433 10 C dyz
329 -0.482422 10 C dyz 455 0.467320 19 H pz
387 -0.434517 12 C dyz 435 0.425859 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998423D+00
MO Center= -6.4D-01, 1.8D+00, -4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.697337 14 H pz 408 -0.658158 14 H pz
86 0.620153 3 C dyz 415 -0.616752 15 H pz
418 0.559201 15 H pz 435 -0.517650 17 H pz
115 -0.500131 4 C dyz 300 0.495461 9 C dyz
438 0.493583 17 H pz 80 -0.470763 3 C dyz
Vector 375 Occ=0.000000D+00 E= 3.999851D+00
MO Center= -8.0D-01, -7.9D-01, -5.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.747673 17 H pz 356 0.712554 11 C dxz
438 -0.670690 17 H pz 455 -0.618639 19 H pz
350 -0.591972 11 C dxz 458 0.575922 19 H pz
300 -0.548116 9 C dyz 387 0.529420 12 C dyz
294 0.514956 9 C dyz 68 0.485674 3 C s
Vector 376 Occ=0.000000D+00 E= 4.006953D+00
MO Center= -1.2D+00, 1.4D+00, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.024576 4 C s 68 5.965737 3 C s
112 5.116075 4 C dxy 410 -4.036101 15 H s
83 3.360096 3 C dxy 326 3.146274 10 C dxy
126 3.008499 5 C s 369 2.877677 12 C s
128 2.813238 5 C py 370 2.790273 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021231D+00
MO Center= -1.1D+00, -9.5D-01, -7.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.681247 10 C dyz 445 -0.647249 18 H pz
448 0.642055 18 H pz 356 -0.608249 11 C dxz
455 0.608970 19 H pz 458 -0.580449 19 H pz
142 0.518841 5 C dxz 323 -0.480456 10 C dyz
425 0.480189 16 H pz 435 0.467971 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041533D+00
MO Center= 1.5D-01, 9.4D-01, -2.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.063286 6 C pz 425 -0.908605 16 H pz
376 -0.873100 12 C pz 428 0.857793 16 H pz
142 -0.764583 5 C dxz 136 0.643647 5 C dxz
129 -0.583204 5 C pz 191 -0.555324 7 C pz
455 0.503917 19 H pz 158 0.492634 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042473D+00
MO Center= -2.5D+00, 1.3D+00, -8.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.045178 2 C s 369 -5.336827 12 C s
97 3.881018 4 C s 365 2.956940 12 C s
282 -2.781378 9 C s 311 2.385805 10 C s
386 2.385600 12 C dyy 68 -2.365577 3 C s
430 -2.227584 17 H s 126 -2.213006 5 C s
Vector 380 Occ=0.000000D+00 E= 4.045280D+00
MO Center= -9.3D-01, 6.7D-02, -5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.922745 6 C s 340 5.715391 11 C s
184 -5.441803 7 C s 369 -5.133315 12 C s
311 -4.547146 10 C s 140 3.820148 5 C dxx
126 -3.800101 5 C s 39 3.428409 2 C s
420 -3.422384 16 H s 97 3.272236 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065943D+00
MO Center= -8.5D-01, 3.6D-01, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.950111 6 C s 369 -6.069144 12 C s
126 -4.890885 5 C s 97 3.723225 4 C s
140 3.501918 5 C dxx 420 -3.450973 16 H s
370 -3.252572 12 C px 311 -2.857818 10 C s
156 -2.629580 6 C px 39 2.616377 2 C s
Vector 382 Occ=0.000000D+00 E= 4.099994D+00
MO Center= -5.8D-01, 4.5D-01, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.566563 5 C s 97 -7.195779 4 C s
39 -6.752631 2 C s 68 5.516709 3 C s
430 -4.470247 17 H s 122 -4.156017 5 C s
140 -4.102007 5 C dxx 157 -4.023131 6 C py
299 3.857177 9 C dyy 420 3.756887 16 H s
Vector 383 Occ=0.000000D+00 E= 4.122717D+00
MO Center= -8.6D-01, -1.8D-01, -5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.962601 11 C s 311 -5.734038 10 C s
371 4.170404 12 C py 184 -3.927022 7 C s
354 -3.889834 11 C dxx 450 3.901621 19 H s
40 -3.534390 2 C px 170 3.125295 6 C dxy
336 -2.985505 11 C s 10 -2.928344 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139307D+00
MO Center= -1.0D+00, 3.9D-01, -6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.701223 9 C s 311 -11.736989 10 C s
369 -10.469226 12 C s 155 9.297375 6 C s
184 -8.695676 7 C s 68 -8.231446 3 C s
340 7.400974 11 C s 97 5.622171 4 C s
39 5.197782 2 C s 307 4.470465 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165044D+00
MO Center= -1.3D+00, 5.2D-01, -6.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.286240 11 C s 68 6.862746 3 C s
282 6.812813 9 C s 311 -6.517233 10 C s
126 5.459627 5 C s 184 -5.250291 7 C s
39 -4.919881 2 C s 369 -4.477675 12 C s
386 4.010516 12 C dyy 97 -3.943758 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201392D+00
MO Center= -6.9D-01, 4.9D-01, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.236478 4 C s 68 -5.466244 3 C s
93 -5.248175 4 C s 311 5.207521 10 C s
126 -4.091935 5 C s 307 -4.007662 10 C s
114 -3.399596 4 C dyy 111 -3.289848 4 C dxx
410 3.065978 15 H s 64 2.941063 3 C s
Vector 387 Occ=0.000000D+00 E= 4.216396D+00
MO Center= -9.5D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.995179 10 C s 282 -5.585482 9 C s
340 -5.482788 11 C s 172 -3.308957 6 C dyy
184 3.262450 7 C s 157 2.976930 6 C py
297 2.735938 9 C dxy 83 -2.657700 3 C dxy
126 -2.643471 5 C s 326 2.628199 10 C dxy
Vector 388 Occ=0.000000D+00 E= 4.232672D+00
MO Center= -1.1D+00, 8.4D-04, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.412447 6 C s 68 -5.844725 3 C s
282 -5.758082 9 C s 126 -5.694225 5 C s
97 4.825653 4 C s 369 4.509827 12 C s
340 -3.860255 11 C s 170 -3.134302 6 C dxy
186 -3.002272 7 C py 420 2.937509 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261185D+00
MO Center= -7.9D-01, -2.5D-01, -5.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.788937 7 C s 68 -5.888313 3 C s
282 -5.777407 9 C s 39 5.677784 2 C s
369 -4.617684 12 C s 354 3.719747 11 C dxx
40 3.549051 2 C px 450 -3.382349 19 H s
217 3.231820 8 Br px 140 3.133762 5 C dxx
Vector 390 Occ=0.000000D+00 E= 4.268957D+00
MO Center= -2.5D+00, 2.7D-01, -9.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.651004 10 C s 41 3.183508 2 C py
68 -2.963770 3 C s 315 -2.722300 10 C s
186 2.392612 7 C py 283 2.394615 9 C px
371 2.292380 12 C py 101 2.218023 4 C s
140 2.218805 5 C dxx 83 -1.986183 3 C dxy
Vector 391 Occ=0.000000D+00 E= 4.287521D+00
MO Center= -9.8D-01, 1.5D+00, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.746614 4 C s 369 -3.506666 12 C s
126 -3.170886 5 C s 184 3.059597 7 C s
450 -3.031301 19 H s 420 -2.864905 16 H s
122 2.704935 5 C s 127 2.683236 5 C px
155 -2.671402 6 C s 41 -2.657754 2 C py
Vector 392 Occ=0.000000D+00 E= 4.314950D+00
MO Center= -1.2D+00, 1.2D+00, -6.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.773447 6 C s 369 -4.175086 12 C s
97 4.038391 4 C s 283 -3.907552 9 C px
69 -3.821427 3 C px 311 -3.690018 10 C s
98 -3.570595 4 C px 312 -3.365770 10 C px
186 -3.001803 7 C py 340 2.756260 11 C s
Vector 393 Occ=0.000000D+00 E= 4.353784D+00
MO Center= -3.3D-01, 8.7D-01, -3.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.319612 6 C s 128 5.911772 5 C py
369 5.344325 12 C s 98 -4.717788 4 C px
157 4.494804 6 C py 41 -4.320889 2 C py
69 -4.169514 3 C px 156 3.854592 6 C px
186 3.704873 7 C py 184 -3.662234 7 C s
Vector 394 Occ=0.000000D+00 E= 4.367357D+00
MO Center= -1.1D+00, 8.7D-01, -5.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.056792 5 C s 41 5.631992 2 C py
369 5.487400 12 C s 69 4.500829 3 C px
98 4.188130 4 C px 39 4.134825 2 C s
128 -4.010278 5 C py 68 -3.739427 3 C s
297 -3.491171 9 C dxy 155 -3.456960 6 C s
Vector 395 Occ=0.000000D+00 E= 4.386892D+00
MO Center= -7.2D-01, -4.3D-01, -5.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.269160 6 C px 370 8.700486 12 C px
186 -7.301338 7 C py 342 7.316318 11 C py
312 -5.929626 10 C px 39 5.723464 2 C s
340 -5.573403 11 C s 283 -5.451908 9 C px
311 4.023220 10 C s 128 3.894304 5 C py
Vector 396 Occ=0.000000D+00 E= 4.407897D+00
MO Center= -1.9D+00, -3.9D-01, -9.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.310511 12 C px 156 8.128599 6 C px
342 5.801608 11 C py 155 -5.413453 6 C s
126 4.629607 5 C s 371 4.526840 12 C py
186 -4.421458 7 C py 157 -4.061977 6 C py
312 -3.947489 10 C px 41 -3.261854 2 C py
Vector 397 Occ=0.000000D+00 E= 4.420146D+00
MO Center= -2.0D-01, 2.3D-01, -3.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.252195 12 C px 156 7.894387 6 C px
41 -5.459269 2 C py 128 5.291438 5 C py
218 4.761383 8 Br py 198 4.564157 7 C dxx
217 -3.959335 8 Br px 98 -3.581308 4 C px
186 -3.597168 7 C py 299 -2.941118 9 C dyy
Vector 398 Occ=0.000000D+00 E= 4.452677D+00
MO Center= -3.3D-01, 6.0D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.551916 7 C s 218 5.719018 8 Br py
420 4.784798 16 H s 140 -4.738810 5 C dxx
39 -4.259413 2 C s 410 -4.147752 15 H s
450 -4.092971 19 H s 217 4.068933 8 Br px
354 3.880766 11 C dxx 180 -3.666208 7 C s
Vector 399 Occ=0.000000D+00 E= 4.464042D+00
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.622899 8 Br pz 216 21.209407 8 Br pz
255 -14.221419 8 Br fxxz 260 -14.260696 8 Br fyyz
262 -14.274045 8 Br fzzz 265 -10.016239 8 Br fxxz
270 -9.981255 8 Br fyyz 272 -9.964746 8 Br fzzz
222 -9.237148 8 Br pz 225 4.002351 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587777D+00
MO Center= -4.0D-01, -4.6D-01, -3.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.078913 8 Br py 215 7.566646 8 Br py
340 6.931906 11 C s 384 6.454816 12 C dxy
184 -6.288485 7 C s 170 6.054069 6 C dxy
217 -5.856088 8 Br px 357 -5.674546 11 C dyy
307 5.341506 10 C s 336 -5.281176 11 C s
Vector 401 Occ=0.000000D+00 E= 4.605920D+00
MO Center= 1.4D+00, -5.8D-01, 4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.551826 8 Br py 215 18.588379 8 Br py
259 -12.249290 8 Br fyyy 261 -12.235455 8 Br fyzz
254 -12.129209 8 Br fxxy 271 -9.342581 8 Br fyzz
269 -9.288190 8 Br fyyy 264 -9.090916 8 Br fxxy
221 -8.407042 8 Br py 184 4.738549 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632560D+00
MO Center= -4.8D-01, 5.8D-01, -3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.608318 8 Br py 215 8.379693 8 Br py
126 7.324658 5 C s 97 -6.503991 4 C s
39 -5.815236 2 C s 259 -5.630939 8 Br fyyy
254 -5.565720 8 Br fxxy 261 -5.492331 8 Br fyzz
170 5.051622 6 C dxy 383 -5.001029 12 C dxx
Vector 403 Occ=0.000000D+00 E= 4.640263D+00
MO Center= -5.0D-01, 1.1D-01, -3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.654459 8 Br py 215 7.347045 8 Br py
39 5.580132 2 C s 169 -5.131363 6 C dxx
151 -4.935028 6 C s 155 4.932823 6 C s
254 -4.886958 8 Br fxxy 261 -4.840501 8 Br fyzz
259 -4.811307 8 Br fyyy 383 4.716447 12 C dxx
Vector 404 Occ=0.000000D+00 E= 4.705930D+00
MO Center= -5.6D-01, 1.0D+00, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.443742 6 C s 68 -6.042351 3 C s
384 -5.821145 12 C dxy 170 -5.304013 6 C dxy
97 5.157732 4 C s 56 -5.104052 2 C dyy
83 4.974492 3 C dxy 151 -4.889225 6 C s
143 4.472524 5 C dyy 383 4.358156 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.736001D+00
MO Center= -8.3D-01, 3.6D-01, -5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.701488 5 C s 68 3.419718 3 C s
170 3.433297 6 C dxy 209 -2.882261 8 Br s
218 2.823882 8 Br py 56 2.367682 2 C dyy
64 -2.373724 3 C s 143 -2.305377 5 C dyy
155 -2.187505 6 C s 39 -2.159070 2 C s
Vector 406 Occ=0.000000D+00 E= 4.808123D+00
MO Center= 1.3D-01, -8.5D-01, -1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.467007 8 Br px 210 -9.976470 8 Br s
214 8.899111 8 Br px 282 8.605996 9 C s
369 -7.191797 12 C s 189 6.640711 7 C px
253 -6.156111 8 Br fxxx 258 -5.950991 8 Br fxzz
209 -5.820242 8 Br s 155 5.677858 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875735D+00
MO Center= -1.2D-01, 5.8D-01, -1.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.748445 8 Br px 214 9.560923 8 Br px
210 -8.457150 8 Br s 253 -6.496550 8 Br fxxx
258 -6.223936 8 Br fxzz 256 -6.159728 8 Br fxyy
209 -5.118826 8 Br s 268 -4.998745 8 Br fxzz
189 4.961431 7 C px 266 -4.711029 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.923889D+00
MO Center= -3.2D-01, -1.7D-01, -3.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.291297 8 Br px 210 -4.490866 8 Br s
214 3.355700 8 Br px 209 -3.101043 8 Br s
189 2.891373 7 C px 155 2.596979 6 C s
253 -2.558219 8 Br fxxx 258 -2.317219 8 Br fxzz
256 -2.198222 8 Br fxyy 184 -2.129104 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032614D+00
MO Center= 5.6D-01, -8.2D-01, 8.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.995870 8 Br px 214 21.198549 8 Br px
258 -13.156699 8 Br fxzz 256 -13.072736 8 Br fxyy
253 -12.834455 8 Br fxxx 209 11.516704 8 Br s
266 -11.314648 8 Br fxyy 268 -11.307724 8 Br fxzz
263 -10.666972 8 Br fxxx 220 -10.025219 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.032915D+00
MO Center= -2.7D+00, 9.3D-01, -9.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.023620 8 Br px 214 9.797765 8 Br px
258 -6.080346 8 Br fxzz 256 -6.040583 8 Br fxyy
253 -5.936424 8 Br fxxx 209 5.300377 8 Br s
266 -5.232413 8 Br fxyy 268 -5.231364 8 Br fxzz
263 -4.929752 8 Br fxxx 220 -4.634700 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110039D+00
MO Center= -8.0D-01, 2.1D+00, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.542694 8 Br px 214 4.090828 8 Br px
256 -2.639531 8 Br fxyy 189 2.569442 7 C px
258 -2.479231 8 Br fxzz 253 -2.439255 8 Br fxxx
155 2.422282 6 C s 112 2.379503 4 C dxy
210 -2.341653 8 Br s 370 -2.227808 12 C px
Vector 412 Occ=0.000000D+00 E= 5.141790D+00
MO Center= -7.7D-01, -6.6D-01, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.989778 8 Br px 214 10.355018 8 Br px
209 10.201026 8 Br s 258 -6.331948 8 Br fxzz
256 -6.270438 8 Br fxyy 253 -6.023758 8 Br fxxx
266 -5.770232 8 Br fxyy 268 -5.667956 8 Br fxzz
263 -5.610701 8 Br fxxx 220 -4.994529 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.213720D+00
MO Center= 1.5D-01, 1.7D+00, -1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.933714 15 H s 140 -3.898837 5 C dxx
114 3.757995 4 C dyy 112 3.689838 4 C dxy
83 2.951967 3 C dxy 122 -2.862409 5 C s
93 2.682522 4 C s 420 2.515553 16 H s
157 2.472282 6 C py 369 -2.409850 12 C s
Vector 414 Occ=0.000000D+00 E= 5.224929D+00
MO Center= -1.1D+00, -4.9D-01, -7.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.609856 8 Br px 328 3.560535 10 C dyy
297 3.495182 9 C dxy 354 -3.494997 11 C dxx
430 3.073325 17 H s 307 2.937032 10 C s
440 -2.612441 18 H s 450 2.540948 19 H s
157 2.274113 6 C py 326 2.272405 10 C dxy
Vector 415 Occ=0.000000D+00 E= 5.228986D+00
MO Center= -7.1D-01, -5.8D-01, -5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.669776 8 Br px 209 6.773777 8 Br s
214 6.371057 8 Br px 256 -3.783587 8 Br fxyy
258 -3.746468 8 Br fxzz 184 3.722015 7 C s
440 -3.654567 18 H s 253 -3.505157 8 Br fxxx
326 3.511967 10 C dxy 266 -3.445586 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318427D+00
MO Center= -8.3D-01, 4.0D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.864276 12 C s 155 4.490727 6 C s
169 -4.193775 6 C dxx 383 4.133501 12 C dxx
152 3.104101 6 C px 54 -3.045524 2 C dxy
366 3.050521 12 C px 141 -2.942653 5 C dxy
172 2.908139 6 C dyy 282 2.881874 9 C s
Vector 417 Occ=0.000000D+00 E= 5.370820D+00
MO Center= -8.2D-01, 1.4D-01, -5.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.092993 6 C dxy 384 6.915841 12 C dxy
39 -4.983440 2 C s 126 4.343053 5 C s
184 -4.254627 7 C s 340 3.760117 11 C s
68 3.251184 3 C s 97 -3.098166 4 C s
182 2.810690 7 C py 338 -2.728052 11 C py
Vector 418 Occ=0.000000D+00 E= 5.775914D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.344718 12 C py 369 4.693946 12 C s
39 -4.593429 2 C s 40 -4.499412 2 C px
340 4.356678 11 C s 68 3.771875 3 C s
384 3.374539 12 C dxy 155 -3.061431 6 C s
157 -2.965694 6 C py 170 2.624255 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.211269D+00
MO Center= -3.4D+00, 1.5D+00, -1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.166253 12 C px 155 -4.040458 6 C s
68 3.755424 3 C s 384 3.008270 12 C dxy
83 -2.917887 3 C dxy 56 2.692547 2 C dyy
369 2.603585 12 C s 156 2.587100 6 C px
41 -2.538671 2 C py 97 -2.264518 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880797D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.987676 1 O dyz 28 -1.215464 1 O dyz
57 0.544461 2 C dyz 84 0.286854 3 C dxz
398 0.257991 13 H pz 13 -0.247416 1 O pz
387 0.245390 12 C dyz 55 -0.199762 2 C dxz
86 0.162750 3 C dyz 385 -0.157188 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947227D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.003135 1 O dxz 26 -1.342640 1 O dxz
55 -0.785198 2 C dxz 13 -0.325896 1 O pz
385 0.309341 12 C dxz 387 0.301967 12 C dyz
86 -0.292350 3 C dyz 84 0.197347 3 C dxz
358 0.194204 11 C dyz 57 -0.171182 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.278496D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.821045 1 O s 369 -3.256609 12 C s
54 2.788277 2 C dxy 12 2.355050 1 O py
390 -2.045835 13 H s 340 1.946572 11 C s
35 -1.838543 2 C s 386 1.834253 12 C dyy
365 1.635088 12 C s 155 1.480207 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400807D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.688901 1 O s 68 -4.486523 3 C s
155 4.027203 6 C s 40 3.824022 2 C px
369 -3.155350 12 C s 35 -2.724025 2 C s
39 2.421890 2 C s 64 2.363078 3 C s
97 2.356416 4 C s 370 -2.312075 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506159D+00
MO Center= -3.7D+00, 1.4D+00, -1.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.424608 3 C s 11 -2.568156 1 O px
40 -2.447013 2 C px 41 -2.227932 2 C py
370 1.915551 12 C px 390 -1.916541 13 H s
44 -1.871935 2 C px 53 1.830349 2 C dxx
155 -1.602461 6 C s 14 -1.573205 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569814D+00
MO Center= -8.6D-01, 1.7D-01, -5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.663040 8 Br s 365 2.616877 12 C s
151 2.569314 6 C s 278 2.539215 9 C s
336 2.499109 11 C s 64 2.387751 3 C s
307 2.316763 10 C s 122 2.205062 5 C s
93 2.003907 4 C s 39 1.928265 2 C s
Vector 426 Occ=0.000000D+00 E= 8.624021D+00
MO Center= -8.6D-01, 5.1D-01, -5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.423595 3 C s 93 3.068607 4 C s
278 -3.076876 9 C s 307 -2.822516 10 C s
39 2.453567 2 C s 97 2.213600 4 C s
122 2.180419 5 C s 336 -2.085857 11 C s
68 2.002703 3 C s 184 -2.000337 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678581D+00
MO Center= -8.1D-01, 3.3D-01, -4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.143797 2 C s 151 -2.893107 6 C s
184 -2.888349 7 C s 180 -2.735399 7 C s
35 2.677947 2 C s 122 -2.646640 5 C s
336 2.511322 11 C s 365 2.125215 12 C s
340 1.997757 11 C s 126 -1.828785 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734643D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.044555 12 C s 151 3.718107 6 C s
369 2.516802 12 C s 93 -2.422510 4 C s
278 -2.388190 9 C s 307 -2.304348 10 C s
155 2.108490 6 C s 64 -1.956619 3 C s
311 -1.843513 10 C s 382 -1.810555 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751756D+00
MO Center= -8.3D-01, 2.9D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.841196 7 C s 35 2.789991 2 C s
122 -2.793205 5 C s 336 -2.736178 11 C s
39 2.132283 2 C s 184 2.073426 7 C s
97 -2.009136 4 C s 278 2.008322 9 C s
64 1.904316 3 C s 311 -1.897870 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911492D+00
MO Center= -8.9D-01, 5.2D-01, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.464532 2 C s 126 3.972581 5 C s
340 -3.672833 11 C s 184 -3.621519 7 C s
68 -3.131351 3 C s 122 2.726467 5 C s
282 2.596489 9 C s 35 2.496872 2 C s
336 -2.498983 11 C s 180 -2.061587 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926476D+00
MO Center= -8.3D-01, 2.7D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.589378 10 C s 369 -5.247817 12 C s
155 5.096496 6 C s 101 3.990775 4 C s
311 3.914073 10 C s 97 -3.786691 4 C s
130 3.665161 5 C s 282 -3.493363 9 C s
68 3.224204 3 C s 72 -2.721249 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969135D+00
MO Center= -8.5D-01, 1.1D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.343278 7 C s 39 4.601706 2 C s
340 4.340256 11 C s 126 3.677790 5 C s
282 -3.367350 9 C s 68 -3.339179 3 C s
155 -3.213350 6 C s 369 -3.098235 12 C s
336 2.345072 11 C s 180 2.099191 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998451D+00
MO Center= -7.7D-01, 3.2D-01, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.171645 4 C s 311 5.188082 10 C s
282 -4.909208 9 C s 68 -4.697632 3 C s
126 -3.089459 5 C s 340 -2.983551 11 C s
184 2.952112 7 C s 39 2.726408 2 C s
93 2.411459 4 C s 307 2.321621 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112361D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.077458 6 C s 369 -8.734971 12 C s
184 -6.550287 7 C s 126 -6.268772 5 C s
39 6.204595 2 C s 340 5.790228 11 C s
68 -5.622625 3 C s 97 5.473240 4 C s
311 -5.220359 10 C s 282 5.105740 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020232D+01
MO Center= 2.3D+00, -8.9D-01, 8.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.434326 8 Br s 206 38.816011 8 Br s
209 33.607785 8 Br s 208 -20.113726 8 Br s
241 -18.044746 8 Br dxx 244 -17.193615 8 Br dyy
246 -17.107621 8 Br dzz 238 -13.464556 8 Br dyy
240 -13.500380 8 Br dzz 235 -13.006349 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781464D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.578371 1 O s 10 7.057814 1 O s
18 -3.331510 1 O dxx 23 -3.330089 1 O dzz
21 -3.307642 1 O dyy 39 2.986713 2 C s
14 -2.905451 1 O s 27 -2.845483 1 O dyy
24 -2.827467 1 O dxx 29 -2.835219 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454113D+01
MO Center= -8.6D-01, 1.7D-01, -5.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.191387 7 C s 311 2.902190 10 C s
39 2.679239 2 C s 336 2.593096 11 C s
278 2.409310 9 C s 122 2.267820 5 C s
64 2.179508 3 C s 307 2.021168 10 C s
369 2.030479 12 C s 97 1.954382 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528722D+01
MO Center= -8.1D-01, 5.0D-01, -5.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.700510 4 C s 93 3.347319 4 C s
307 -3.067339 10 C s 311 -3.039730 10 C s
64 2.998607 3 C s 278 -2.873830 9 C s
89 -2.444241 4 C s 303 2.179571 10 C s
68 2.051082 3 C s 122 2.016852 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584632D+01
MO Center= -1.1D+00, 2.5D-01, -6.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.455036 12 C s 282 5.356152 9 C s
39 -5.028740 2 C s 340 -4.208687 11 C s
315 4.046220 10 C s 97 3.986677 4 C s
278 2.883735 9 C s 101 -2.663187 4 C s
130 -2.665105 5 C s 155 -2.659094 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587813D+01
MO Center= -5.5D-01, 8.5D-01, -4.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.724309 5 C s 155 5.512098 6 C s
68 5.444875 3 C s 184 -5.081658 7 C s
39 -3.577387 2 C s 311 3.477556 10 C s
122 -3.053868 5 C s 101 2.865259 4 C s
315 -2.848096 10 C s 118 2.746878 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596320D+01
MO Center= -9.1D-01, 2.3D-01, -6.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.747084 9 C s 311 -4.572442 10 C s
68 4.538857 3 C s 97 -3.786902 4 C s
64 3.078952 3 C s 278 2.906939 9 C s
307 -2.917307 10 C s 93 -2.517091 4 C s
60 -2.444705 3 C s 274 -2.340377 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618175D+01
MO Center= -1.2D+00, -3.7D-02, -6.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.234242 11 C s 97 3.878767 4 C s
126 -3.895306 5 C s 336 3.897998 11 C s
311 -3.823752 10 C s 315 3.826377 10 C s
332 -2.916540 11 C s 101 -2.553924 4 C s
122 -2.526792 5 C s 184 2.498232 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628609D+01
MO Center= -1.0D+00, 5.5D-01, -5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.602327 7 C s 39 4.346332 2 C s
151 -4.001796 6 C s 35 3.737873 2 C s
365 3.337673 12 C s 282 2.997623 9 C s
31 -2.645884 2 C s 147 2.413395 6 C s
315 2.332644 10 C s 361 -2.152705 12 C s
Vector 444 Occ=0.000000D+00 E= 3.647964D+01
MO Center= -7.7D-01, 2.6D-01, -4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.448824 12 C s 151 4.360554 6 C s
147 -2.753639 6 C s 361 -2.729547 12 C s
369 2.417337 12 C s 278 -2.262177 9 C s
169 -2.186426 6 C dxx 93 -2.058808 4 C s
155 2.064562 6 C s 383 -1.979644 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666271D+01
MO Center= -1.7D-01, -1.4D-01, -2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.812641 7 C s 371 3.768621 12 C py
157 -3.656839 6 C py 198 -3.517600 7 C dxx
176 -3.450404 7 C s 122 -3.409839 5 C s
184 3.258821 7 C s 170 2.990081 6 C dxy
336 -2.765560 11 C s 35 2.620972 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708503D+01
MO Center= -9.3D-01, 4.7D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.477412 2 C s 184 -5.347704 7 C s
369 -4.991856 12 C s 155 4.915740 6 C s
340 4.396268 11 C s 126 -3.691553 5 C s
282 3.427115 9 C s 35 3.291276 2 C s
68 -3.306388 3 C s 311 -3.269203 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777145D+01
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.263963 1 O s 6 5.239815 1 O s
2 -4.393610 1 O s 39 3.343780 2 C s
14 -3.180797 1 O s 1 2.724603 1 O s
24 -2.654675 1 O dxx 27 -2.647003 1 O dyy
68 -2.652661 3 C s 29 -2.624945 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823211D+01
MO Center= 2.5D+00, -9.2D-01, 9.2D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036456 8 Br s 229 -16.000794 8 Br dxx
232 -15.995002 8 Br dyy 234 -15.994752 8 Br dzz
205 15.446894 8 Br s 208 13.258669 8 Br s
207 5.781504 8 Br s 238 -4.162610 8 Br dyy
240 -4.164145 8 Br dzz 235 -4.125862 8 Br dxx
center of mass
--------------
x = 0.28840347 y = -0.08498706 z = -0.01256296
moments of inertia (a.u.)
------------------
1869.567614103779 1096.827564614871 -134.406874384473
1096.827564614871 3433.592051123989 37.086424677884
-134.406874384473 37.086424677884 5292.358733041488
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.798157 -0.464383 -0.464383 0.130609
1 0 1 0 0.603362 -1.241750 -1.241750 3.086862
1 0 0 1 -0.024848 1.352252 1.352252 -2.729352
2 2 0 0 -56.987107 -868.435490 -868.435490 1679.883873
2 1 1 0 -3.417294 258.309336 258.309336 -520.035967
2 1 0 1 0.179186 -32.548625 -32.548625 65.276437
2 0 2 0 -50.629711 -532.589535 -532.589535 1014.549358
2 0 1 1 -0.008141 8.456456 8.456456 -16.921053
2 0 0 2 -64.571545 -33.625010 -33.625010 2.678476
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.849235 2.622952 -0.248315 0.000161 -0.000463 -0.000107
2 C -4.274200 2.834362 -0.170858 -0.000066 0.000060 0.000105
3 C -3.057279 5.125035 -0.135096 -0.000045 0.000095 -0.000089
4 C -0.399368 5.214608 -0.052397 0.000274 -0.000127 0.000037
5 C 1.011174 3.044572 -0.000908 -0.000305 0.000218 -0.000120
6 C -0.189293 0.652666 -0.039547 -0.000259 0.000075 0.000101
7 C 1.124437 -1.690237 0.002726 -0.000040 -0.000134 0.000012
8 Br 4.745516 -1.742908 0.174518 0.000130 0.000111 0.000209
9 C -0.106387 -3.966610 -0.070791 0.000062 -0.000013 -0.000057
10 C -2.765641 -4.034887 -0.179150 -0.000297 0.000081 0.000010
11 C -4.133496 -1.836672 -0.204092 0.000287 -0.000030 -0.000092
12 C -2.890894 0.526706 -0.136212 0.000351 -0.000244 0.000133
13 H -7.595418 4.280923 -0.228011 -0.000297 0.000455 0.000194
14 H -4.141149 6.860855 -0.173098 -0.000001 -0.000041 -0.000047
15 H 0.530224 7.034155 -0.032190 -0.000050 0.000104 -0.000112
16 H 3.045989 3.136215 0.064042 0.000214 -0.000152 -0.000039
17 H 0.960636 -5.705369 -0.044105 0.000010 -0.000040 -0.000067
18 H -3.711965 -5.844396 -0.241002 0.000065 -0.000090 -0.000107
19 H -6.171218 -1.874597 -0.278652 -0.000195 0.000134 0.000034
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.27 | 472.80 |
----------------------------------------
| WALL | 0.27 | 473.16 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -3034.88541478 -1.5D-05 0.00054 0.00009 0.00450 0.01863 14870.1
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36785 0.00014
2 Stretch 1 13 0.96218 0.00054
3 Stretch 2 3 1.37274 0.00005
4 Stretch 2 12 1.42387 0.00014
5 Stretch 3 4 1.40798 0.00011
6 Stretch 3 14 1.08311 -0.00003
7 Stretch 4 5 1.36988 -0.00006
8 Stretch 4 15 1.08130 0.00007
9 Stretch 5 6 1.41636 0.00007
10 Stretch 5 16 1.07842 0.00021
11 Stretch 6 7 1.42159 0.00006
12 Stretch 6 12 1.43209 -0.00019
13 Stretch 7 8 1.91855 0.00014
14 Stretch 7 9 1.36997 0.00005
15 Stretch 9 10 1.40885 0.00012
16 Stretch 9 17 1.07964 0.00004
17 Stretch 10 11 1.37013 -0.00003
18 Stretch 10 18 1.08109 0.00005
19 Stretch 11 12 1.41343 -0.00005
20 Stretch 11 19 1.07922 0.00019
21 Bend 1 2 3 122.68108 0.00005
22 Bend 1 2 12 116.25639 -0.00002
23 Bend 2 1 13 109.50632 0.00008
24 Bend 2 3 4 119.91893 -0.00004
25 Bend 2 3 14 120.01349 0.00000
26 Bend 2 12 6 118.27849 0.00000
27 Bend 2 12 11 121.28946 -0.00011
28 Bend 3 2 12 121.06226 -0.00003
29 Bend 3 4 5 121.11189 -0.00005
30 Bend 3 4 15 118.99554 -0.00003
31 Bend 4 3 14 120.06753 0.00003
32 Bend 4 5 6 120.29511 0.00006
33 Bend 4 5 16 120.46387 0.00006
34 Bend 5 4 15 119.89252 0.00008
35 Bend 5 6 7 124.04341 -0.00008
36 Bend 5 6 12 119.33094 0.00007
37 Bend 6 5 16 119.24079 -0.00011
38 Bend 6 7 8 120.12186 -0.00010
39 Bend 6 7 9 122.27019 -0.00003
40 Bend 6 12 11 120.43166 0.00011
41 Bend 7 6 12 116.62525 0.00002
42 Bend 7 9 10 119.90647 -0.00007
43 Bend 7 9 17 120.02318 0.00004
44 Bend 8 7 9 117.60784 0.00013
45 Bend 9 10 11 120.41808 -0.00007
46 Bend 9 10 18 119.11891 -0.00002
47 Bend 10 9 17 120.07033 0.00003
48 Bend 10 11 12 120.34491 0.00005
49 Bend 10 11 19 120.82504 0.00005
50 Bend 11 10 18 120.46299 0.00009
51 Bend 12 11 19 118.82998 -0.00010
52 Torsion 1 2 3 4 179.93294 -0.00001
53 Torsion 1 2 3 14 -0.15179 -0.00003
54 Torsion 1 2 12 6 -179.62326 0.00006
55 Torsion 1 2 12 11 0.60217 0.00007
56 Torsion 2 3 4 5 -0.14286 -0.00003
57 Torsion 2 3 4 15 179.77421 -0.00003
58 Torsion 2 12 6 5 -0.46472 -0.00006
59 Torsion 2 12 6 7 179.75404 -0.00004
60 Torsion 2 12 11 10 179.74353 -0.00003
61 Torsion 2 12 11 19 -0.15884 -0.00000
62 Torsion 3 2 1 13 -1.45070 -0.00009
63 Torsion 3 2 12 6 0.56084 0.00007
64 Torsion 3 2 12 11 -179.21373 0.00009
65 Torsion 3 4 5 6 0.23161 0.00004
66 Torsion 3 4 5 16 -179.94401 0.00001
67 Torsion 4 3 2 12 -0.26323 -0.00002
68 Torsion 4 5 6 7 179.84370 -0.00001
69 Torsion 4 5 6 12 0.07971 0.00001
70 Torsion 5 4 3 14 179.94191 -0.00001
71 Torsion 5 6 7 8 1.00918 0.00012
72 Torsion 5 6 7 9 -179.11307 0.00010
73 Torsion 5 6 12 11 179.31186 -0.00008
74 Torsion 6 5 4 15 -179.68473 0.00004
75 Torsion 6 7 9 10 -0.33964 -0.00004
76 Torsion 6 7 9 17 179.71188 -0.00004
77 Torsion 6 12 11 10 -0.02622 -0.00001
78 Torsion 6 12 11 19 -179.92860 0.00001
79 Torsion 7 6 5 16 0.01718 0.00002
80 Torsion 7 6 12 11 -0.46939 -0.00006
81 Torsion 7 9 10 11 -0.19358 -0.00003
82 Torsion 7 9 10 18 179.84889 -0.00002
83 Torsion 8 7 6 12 -179.22098 0.00010
84 Torsion 8 7 9 10 179.54103 -0.00006
85 Torsion 8 7 9 17 -0.40745 -0.00006
86 Torsion 9 7 6 12 0.65677 0.00008
87 Torsion 9 10 11 12 0.37005 0.00005
88 Torsion 9 10 11 19 -179.72954 0.00003
89 Torsion 11 10 9 17 179.75488 -0.00002
90 Torsion 12 2 1 13 178.73667 -0.00008
91 Torsion 12 2 3 14 179.65204 -0.00004
92 Torsion 12 6 5 16 -179.74681 0.00004
93 Torsion 12 11 10 18 -179.67299 0.00004
94 Torsion 14 3 4 15 -0.14101 -0.00002
95 Torsion 15 4 5 16 0.13965 0.00001
96 Torsion 17 9 10 18 -0.20265 -0.00002
97 Torsion 18 10 11 19 0.22742 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41026E-07
Largest S eigenvalue : 9.83342E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.90D-07 7.98D-07 1.84D-06 2.27D-06 3.30D-06 8.00D-06
8.39D-06 9.83D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 14871.4
Time prior to 1st pass: 14871.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8854027705 -3.94D+03 3.21D-05 1.54D-04 15067.2
d= 0,ls=0.0,diis 2 -3034.8854227371 -2.00D-05 4.01D-06 1.53D-06 15245.9
d= 0,ls=0.0,diis 3 -3034.8854228856 -1.48D-07 1.93D-06 1.53D-06 15430.6
Total DFT energy = -3034.885422885604
One electron energy = -6000.136377280224
Coulomb energy = 2219.404625025559
Exchange-Corr. energy = -156.897406620456
Nuclear repulsion energy = 902.743735989518
Numeric. integr. density = 110.000010462909
Total iterative time = 559.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828847D+02
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251645D+01
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051406 8 Br s
209 -0.047509 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025845 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633373D+01
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998512 8 Br px 212 -0.045711 8 Br py
213 0.044955 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633029D+01
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999083 8 Br pz 211 -0.045368 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633012D+01
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999170 8 Br py 211 0.045261 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917654D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040227 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025485D+01
MO Center= -2.3D+00, 1.5D+00, -9.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452607 2 C s
39 0.045914 2 C s 35 0.039295 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023917D+01
MO Center= 6.0D-01, -8.9D-01, -8.9D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452531 7 C s
184 0.044214 7 C s 180 0.036544 7 C s
198 -0.029229 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020706D+01
MO Center= -1.0D-01, 3.5D-01, -2.2D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564815 6 C s 147 0.452113 6 C s
151 0.043546 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020120D+01
MO Center= -1.5D+00, 2.8D-01, -7.3D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564741 12 C s 361 0.452048 12 C s
365 0.042935 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019328D+01
MO Center= -6.2D-02, -2.1D+00, -3.7D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564039 9 C s 274 0.451822 9 C s
282 0.041640 9 C s 278 0.039582 9 C s
302 0.035285 10 C s 303 0.028358 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019029D+01
MO Center= -2.2D-01, 2.8D+00, -2.5D-02, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562351 4 C s 89 0.450548 4 C s
59 0.053054 3 C s 97 0.047226 4 C s
60 0.042592 3 C s 93 0.036449 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018923D+01
MO Center= -1.5D+00, -2.1D+00, -9.2D-02, r^2= 8.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.556026 10 C s 303 0.445471 10 C s
331 0.094819 11 C s 332 0.076036 11 C s
311 0.050828 10 C s 307 0.036276 10 C s
273 -0.035131 9 C s 274 -0.028033 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018755D+01
MO Center= -1.6D+00, 2.7D+00, -7.0D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562604 3 C s 60 0.450619 3 C s
88 -0.053098 4 C s 89 -0.042453 4 C s
68 0.041957 3 C s 64 0.040693 3 C s
155 0.026947 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018718D+01
MO Center= -2.2D+00, -1.0D+00, -1.1D-01, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.557021 11 C s 332 0.446099 11 C s
302 -0.094867 10 C s 303 -0.075909 10 C s
336 0.041067 11 C s 340 0.035426 11 C s
184 0.028245 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017997D+01
MO Center= 5.3D-01, 1.6D+00, 3.1D-04, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564852 5 C s 118 0.452341 5 C s
122 0.043188 5 C s 126 0.031138 5 C s
184 0.030271 7 C s 39 0.029645 2 C s
157 0.028640 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701194D+00
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943134 8 Br s 208 0.063571 8 Br s
209 -0.025637 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530044D+00
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.028720 8 Br px 217 0.108272 8 Br px
210 -0.053016 8 Br s 216 0.046073 8 Br pz
215 -0.045399 8 Br py 189 0.044439 7 C px
256 -0.038447 8 Br fxyy 258 -0.038523 8 Br fxzz
253 -0.036267 8 Br fxxx 223 0.033954 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518901D+00
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006421 8 Br pz 219 0.065252 8 Br pz
214 -0.045515 8 Br px 222 0.035981 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.518500D+00
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013192 8 Br py 218 0.077375 8 Br py
214 0.044237 8 Br px 221 0.032175 8 Br py
259 -0.028179 8 Br fyyy 261 -0.028136 8 Br fyzz
254 -0.026702 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645011D+00
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.960806 8 Br dxx 234 -0.493717 8 Br dzz
232 -0.467526 8 Br dyy 231 0.130166 8 Br dxz
230 -0.117345 8 Br dxy 235 0.082694 8 Br dxx
240 -0.044854 8 Br dzz 238 -0.042620 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641844D+00
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.666167 8 Br dxz 237 0.144041 8 Br dxz
229 -0.075261 8 Br dxx 234 0.074629 8 Br dzz
233 -0.074086 8 Br dyz
Vector 23 Occ=2.000000D+00 E=-2.641546D+00
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.666956 8 Br dxy 236 0.144552 8 Br dxy
233 0.073898 8 Br dyz 232 -0.071010 8 Br dyy
229 0.067567 8 Br dxx
Vector 24 Occ=2.000000D+00 E=-2.632628D+00
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.842531 8 Br dyy 234 -0.827360 8 Br dzz
230 0.078929 8 Br dxy 233 -0.078637 8 Br dyz
238 0.072037 8 Br dyy 240 -0.070582 8 Br dzz
231 0.069286 8 Br dxz
Vector 25 Occ=2.000000D+00 E=-2.632627D+00
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.670139 8 Br dyz 239 0.142487 8 Br dyz
231 0.076552 8 Br dxz 230 -0.071074 8 Br dxy
232 0.041522 8 Br dyy 234 -0.037189 8 Br dzz
Vector 26 Occ=2.000000D+00 E=-1.082232D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506286 1 O s 10 0.357740 1 O s
2 -0.172265 1 O s 35 0.138947 2 C s
39 0.126189 2 C s 1 -0.111639 1 O s
155 0.101721 6 C s 40 0.088287 2 C px
389 0.088366 13 H s 68 -0.083147 3 C s
Vector 27 Occ=2.000000D+00 E=-8.952225D-01
MO Center= -5.5D-01, -4.3D-02, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236520 6 C s 365 0.205943 12 C s
180 0.199437 7 C s 278 0.153957 9 C s
336 0.141188 11 C s 122 0.133721 5 C s
307 0.130859 10 C s 207 0.113969 8 Br s
35 0.103338 2 C s 93 0.103600 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438221D-01
MO Center= -4.9D-01, 6.3D-01, -3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210031 4 C s 64 0.208127 3 C s
278 -0.183728 9 C s 180 -0.177238 7 C s
207 -0.170808 8 Br s 35 0.164258 2 C s
122 0.146773 5 C s 307 -0.134582 10 C s
209 -0.122190 8 Br s 68 0.087689 3 C s
Vector 29 Occ=2.000000D+00 E=-8.141263D-01
MO Center= 1.0D-01, -6.4D-01, -1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360034 8 Br s 209 0.259246 8 Br s
336 -0.229193 11 C s 307 -0.175828 10 C s
365 -0.161388 12 C s 180 0.148955 7 C s
208 0.135125 8 Br s 122 0.125535 5 C s
340 -0.086025 11 C s 332 0.085106 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625311D-01
MO Center= -8.4D-01, 1.9D-01, -5.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227056 12 C s 278 -0.221891 9 C s
93 -0.205639 4 C s 307 -0.202707 10 C s
64 -0.180748 3 C s 151 0.159717 6 C s
207 0.105686 8 Br s 282 -0.085261 9 C s
361 -0.084264 12 C s 274 0.082725 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601835D-01
MO Center= -1.4D-01, 7.7D-01, -1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.321754 8 Br s 35 0.225084 2 C s
122 -0.219954 5 C s 209 0.220746 8 Br s
151 -0.211876 6 C s 64 0.175960 3 C s
208 0.126577 8 Br s 6 -0.104184 1 O s
126 -0.085011 5 C s 118 0.081362 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223531D-01
MO Center= -4.0D-01, -2.1D-01, -3.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265507 8 Br s 336 0.231976 11 C s
209 0.189940 8 Br s 180 -0.178212 7 C s
278 -0.168396 9 C s 122 0.157568 5 C s
35 -0.145993 2 C s 93 0.138534 4 C s
307 0.130735 10 C s 208 0.104752 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.527613D-01
MO Center= -1.3D+00, 7.6D-01, -6.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211435 3 C s 278 -0.187414 9 C s
122 -0.157994 5 C s 35 -0.146806 2 C s
68 0.125814 3 C s 151 0.119099 6 C s
7 -0.113663 1 O px 37 0.111322 2 C py
336 0.108943 11 C s 8 0.094662 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359614D-01
MO Center= -8.3D-01, 3.5D-01, -5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233234 4 C s 307 -0.230818 10 C s
35 -0.121920 2 C s 180 0.116937 7 C s
151 -0.114500 6 C s 365 0.113662 12 C s
122 -0.108315 5 C s 338 0.096777 11 C py
124 0.095146 5 C py 336 0.091460 11 C s
Vector 35 Occ=2.000000D+00 E=-6.061554D-01
MO Center= -1.4D+00, 3.7D-01, -6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184045 7 C s 365 -0.182577 12 C s
7 0.170866 1 O px 207 -0.137297 8 Br s
152 0.135073 6 C px 336 0.132443 11 C s
11 0.127739 1 O px 3 0.116984 1 O px
36 -0.110064 2 C px 278 -0.097055 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593903D-01
MO Center= -1.2D+00, 5.3D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162760 11 C s 122 0.148343 5 C s
307 -0.137007 10 C s 93 -0.127450 4 C s
7 -0.120918 1 O px 8 0.110619 1 O py
182 -0.109443 7 C py 151 -0.107203 6 C s
279 0.104918 9 C px 390 0.093641 13 H s
Vector 37 Occ=2.000000D+00 E=-5.261891D-01
MO Center= -1.1D+00, 1.9D-01, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123288 11 C px 65 0.117137 3 C px
367 0.113842 12 C py 450 0.102017 19 H s
94 -0.101422 4 C px 308 -0.097931 10 C px
180 0.096961 7 C s 207 -0.089680 8 Br s
333 -0.089364 11 C px 420 -0.089753 16 H s
Vector 38 Occ=2.000000D+00 E=-5.200836D-01
MO Center= -9.3D-01, 5.7D-01, -5.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153609 3 C py 280 -0.135592 9 C py
400 0.134213 14 H s 35 -0.127507 2 C s
124 -0.120537 5 C py 180 -0.119864 7 C s
338 0.111074 11 C py 430 0.110956 17 H s
62 0.110275 3 C py 64 0.107692 3 C s
Vector 39 Occ=2.000000D+00 E=-4.925128D-01
MO Center= -7.6D-01, 7.1D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140303 5 C px 7 -0.119155 1 O px
36 0.113034 2 C px 153 -0.113228 6 C py
309 -0.105805 10 C py 95 0.100941 4 C py
119 0.100864 5 C px 182 0.101149 7 C py
420 0.098496 16 H s 366 -0.096941 12 C px
Vector 40 Occ=2.000000D+00 E=-4.688991D-01
MO Center= -1.1D+00, 1.1D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140007 9 C px 308 -0.134778 10 C px
366 0.132799 12 C px 94 0.125850 4 C px
152 -0.125266 6 C px 65 -0.105316 3 C px
7 0.104214 1 O px 275 0.097905 9 C px
304 -0.093794 10 C px 430 0.094222 17 H s
Vector 41 Occ=2.000000D+00 E=-4.484669D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156249 7 C py 66 -0.139380 3 C py
280 -0.138813 9 C py 367 -0.121320 12 C py
37 0.116166 2 C py 338 0.113190 11 C py
178 0.111684 7 C py 400 -0.109844 14 H s
62 -0.098754 3 C py 276 -0.098316 9 C py
Vector 42 Occ=2.000000D+00 E=-4.361129D-01
MO Center= -2.1D+00, 1.1D+00, -9.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239868 1 O pz 13 0.209478 1 O pz
38 0.194933 2 C pz 5 0.163964 1 O pz
368 0.135920 12 C pz 34 0.126649 2 C pz
42 0.107795 2 C pz 67 0.101662 3 C pz
154 0.101003 6 C pz 364 0.086029 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.283836D-01
MO Center= -5.5D-01, -5.0D-01, -3.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191842 11 C px 181 0.174730 7 C px
220 -0.171828 8 Br px 217 -0.157026 8 Br px
450 -0.137078 19 H s 333 0.133289 11 C px
177 0.115878 7 C px 449 -0.115177 19 H s
184 0.106138 7 C s 207 -0.104400 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.219450D-01
MO Center= -8.9D-01, 8.1D-01, -5.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196362 4 C py 309 0.160070 10 C py
124 -0.154403 5 C py 91 0.138436 4 C py
410 0.121721 15 H s 99 0.118834 4 C py
305 0.112312 10 C py 120 -0.110661 5 C py
338 -0.107435 11 C py 409 0.107476 15 H s
Vector 45 Occ=2.000000D+00 E=-4.066678D-01
MO Center= -1.3D+00, 3.3D-01, -6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181844 1 O py 10 -0.161662 1 O s
12 0.144036 1 O py 123 -0.140500 5 C px
4 0.127751 1 O py 6 -0.124224 1 O s
280 0.120531 9 C py 430 -0.112963 17 H s
420 -0.100166 16 H s 366 -0.099660 12 C px
Vector 46 Occ=2.000000D+00 E=-3.928568D-01
MO Center= -9.7D-01, -9.8D-02, -5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.219737 1 O pz 13 0.193923 1 O pz
183 -0.175408 7 C pz 5 0.150150 1 O pz
154 -0.142165 6 C pz 281 -0.131711 9 C pz
179 -0.112347 7 C pz 187 -0.111727 7 C pz
219 -0.100795 8 Br pz 310 -0.098382 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.875969D-01
MO Center= -8.0D-01, 7.4D-01, -4.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.171676 4 C px 65 0.165712 3 C px
8 0.142413 1 O py 12 0.119066 1 O py
90 -0.119058 4 C px 61 0.117231 3 C px
123 0.114292 5 C px 220 0.112867 8 Br px
181 -0.108264 7 C px 7 0.106837 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596692D-01
MO Center= -7.8D-01, 2.9D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167086 2 C py 41 0.126775 2 C py
153 0.124631 6 C py 182 -0.122858 7 C py
338 0.123090 11 C py 367 -0.120947 12 C py
95 0.119088 4 C py 33 0.115783 2 C py
66 -0.113031 3 C py 124 -0.112520 5 C py
Vector 49 Occ=2.000000D+00 E=-3.510032D-01
MO Center= -5.6D-01, -1.4D-02, -4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.149645 6 C px 366 -0.136622 12 C px
220 0.135757 8 Br px 337 0.125859 11 C px
217 0.122716 8 Br px 279 0.107346 9 C px
148 0.106079 6 C px 308 -0.104519 10 C px
450 -0.102437 19 H s 362 -0.096085 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392318D-01
MO Center= -7.5D-01, 1.1D+00, -4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192099 4 C pz 9 -0.166967 1 O pz
125 0.163195 5 C pz 13 -0.153617 1 O pz
67 0.141228 3 C pz 100 0.140014 4 C pz
92 0.124853 4 C pz 129 0.116389 5 C pz
281 -0.115514 9 C pz 5 -0.114492 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.215240D-01
MO Center= 3.0D-01, -8.1D-01, -6.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297054 8 Br pz 222 0.228232 8 Br pz
339 -0.172503 11 C pz 225 0.167767 8 Br pz
310 -0.137559 10 C pz 343 -0.128496 11 C pz
368 -0.121479 12 C pz 335 -0.113089 11 C pz
314 -0.104278 10 C pz 183 0.103717 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927416D-01
MO Center= 2.3D+00, -8.7D-01, 7.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417225 8 Br py 221 0.342449 8 Br py
224 0.269790 8 Br py 215 -0.094927 8 Br py
186 -0.076198 7 C py 199 0.060992 7 C dxy
264 0.060548 8 Br fxxy 123 -0.058430 5 C px
279 0.058664 9 C px 269 0.058266 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.662699D-01
MO Center= -4.8D-02, 2.7D-01, -1.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.257078 8 Br pz 222 0.196499 8 Br pz
225 0.177463 8 Br pz 154 -0.171670 6 C pz
67 0.149981 3 C pz 9 -0.143441 1 O pz
13 -0.136205 1 O pz 158 -0.128169 6 C pz
71 0.124007 3 C pz 183 -0.115496 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639964D-01
MO Center= -7.0D-01, -1.7D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.208607 12 C pz 281 0.192452 9 C pz
372 -0.163065 12 C pz 285 0.160895 9 C pz
96 0.149618 4 C pz 310 0.137504 10 C pz
364 -0.136205 12 C pz 154 -0.128186 6 C pz
277 0.127246 9 C pz 67 0.122097 3 C pz
Vector 55 Occ=2.000000D+00 E=-2.199671D-01
MO Center= -8.1D-01, 5.7D-01, -4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180707 5 C pz 129 0.166854 5 C pz
38 -0.163832 2 C pz 183 -0.153464 7 C pz
42 -0.150034 2 C pz 339 0.140938 11 C pz
13 0.139282 1 O pz 9 0.137558 1 O pz
67 -0.133672 3 C pz 71 -0.129391 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.739131D-02
MO Center= -8.1D-01, 3.9D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.340136 7 C pz 347 0.310757 11 C pz
187 0.262247 7 C pz 343 0.246863 11 C pz
42 -0.243490 2 C pz 289 -0.209781 9 C pz
183 0.202384 7 C pz 129 -0.193757 5 C pz
339 0.188289 11 C pz 133 -0.186585 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.467055D-02
MO Center= -8.2D-01, 3.3D-01, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418894 12 C pz 162 -0.379318 6 C pz
104 0.355520 4 C pz 75 -0.345199 3 C pz
318 -0.317899 10 C pz 289 0.295966 9 C pz
100 0.255607 4 C pz 314 -0.252794 10 C pz
158 -0.249371 6 C pz 372 0.243577 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.009422D-02
MO Center= -2.7D+00, 2.0D+00, -8.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.656769 14 H s 74 -1.112530 3 C py
392 0.996802 13 H s 452 0.760949 19 H s
44 0.728653 2 C px 159 -0.699897 6 C s
160 0.697015 6 C px 374 -0.618920 12 C px
344 -0.605911 11 C s 43 -0.572087 2 C s
Vector 59 Occ=0.000000D+00 E=-1.393705D-02
MO Center= 1.1D+00, 1.7D-01, 3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.707159 8 Br s 402 -1.127909 14 H s
189 -1.093601 7 C px 226 -0.838467 8 Br px
422 -0.785519 16 H s 161 0.742834 6 C py
74 0.696005 3 C py 188 -0.652461 7 C s
375 0.601374 12 C py 442 0.587945 18 H s
Vector 60 Occ=0.000000D+00 E=-1.089574D-04
MO Center= -1.3D-01, -2.0D+00, -4.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.543685 7 C px 210 -3.046796 8 Br s
315 -2.474473 10 C s 442 2.394972 18 H s
432 2.164998 17 H s 287 -2.033908 9 C px
317 1.714789 10 C py 422 1.664981 16 H s
72 -1.495169 3 C s 188 1.300571 7 C s
Vector 61 Occ=0.000000D+00 E= 4.100375D-03
MO Center= -9.2D-01, 2.6D+00, -5.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.072113 15 H s 103 -1.887669 4 C py
402 1.467918 14 H s 452 -1.360633 19 H s
44 -1.316666 2 C px 375 -1.314442 12 C py
102 -1.304004 4 C px 442 -1.236251 18 H s
392 -1.005030 13 H s 161 -0.940356 6 C py
Vector 62 Occ=0.000000D+00 E= 1.576448D-02
MO Center= -6.6D-01, 5.7D-01, -4.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.754439 6 C pz 133 0.749900 5 C pz
191 0.637433 7 C pz 46 0.360311 2 C pz
42 0.345021 2 C pz 347 0.339275 11 C pz
104 -0.325193 4 C pz 289 -0.311613 9 C pz
129 0.281734 5 C pz 158 -0.250201 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.118227D-02
MO Center= -7.3D-01, -1.6D+00, -6.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.823605 17 H s 288 2.866261 9 C py
442 -2.733435 18 H s 210 -2.444474 8 Br s
287 -2.305002 9 C px 452 -2.230456 19 H s
412 -2.123216 15 H s 317 -2.101879 10 C py
189 2.083796 7 C px 101 1.925433 4 C s
Vector 64 Occ=0.000000D+00 E= 2.427562D-02
MO Center= -6.2D-01, 9.1D-01, -3.9D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.742631 16 H s 402 -3.685066 14 H s
131 -3.395026 5 C px 345 3.336692 11 C px
452 3.277621 19 H s 374 -2.279657 12 C px
74 2.183558 3 C py 73 -1.854270 3 C px
432 -1.860807 17 H s 442 -1.862903 18 H s
Vector 65 Occ=0.000000D+00 E= 4.062800D-02
MO Center= -5.8D-01, 1.1D+00, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.647529 14 H s 74 -2.664647 3 C py
101 2.385341 4 C s 210 2.287422 8 Br s
412 -1.853721 15 H s 392 -1.754716 13 H s
442 -1.413381 18 H s 345 1.400601 11 C px
44 -1.371623 2 C px 130 1.329626 5 C s
Vector 66 Occ=0.000000D+00 E= 4.233201D-02
MO Center= 2.4D-01, -2.9D-01, 7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.696148 12 C pz 162 -1.349510 6 C pz
191 1.214396 7 C pz 347 -1.086124 11 C pz
228 -0.998882 8 Br pz 46 -0.881535 2 C pz
289 -0.881927 9 C pz 219 0.524882 8 Br pz
225 0.465396 8 Br pz 318 0.422998 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.839347D-02
MO Center= -4.5D-01, -1.2D+00, -4.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.926690 19 H s 210 4.742729 8 Br s
442 4.411286 18 H s 189 -3.300176 7 C px
345 -3.220764 11 C px 130 -3.143121 5 C s
317 3.046897 10 C py 422 3.042246 16 H s
131 -2.892386 5 C px 315 2.684835 10 C s
Vector 68 Occ=0.000000D+00 E= 5.183203D-02
MO Center= 5.0D-01, 7.5D-01, 1.3D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.262569 15 H s 210 4.741914 8 Br s
402 -4.399373 14 H s 189 -4.278466 7 C px
432 3.858699 17 H s 103 -3.656562 4 C py
422 -3.488575 16 H s 442 -2.567759 18 H s
74 2.532435 3 C py 131 2.047004 5 C px
Vector 69 Occ=0.000000D+00 E= 6.321221D-02
MO Center= -1.0D-01, 6.2D-01, -3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.721417 12 C pz 228 1.240913 8 Br pz
347 -1.236837 11 C pz 46 -0.951654 2 C pz
75 -0.799602 3 C pz 318 0.746509 10 C pz
191 -0.717858 7 C pz 104 0.543153 4 C pz
219 -0.485260 8 Br pz 225 -0.472438 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.657137D-02
MO Center= -6.9D-01, 1.3D-01, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.433502 10 C pz 104 1.414220 4 C pz
289 -1.317607 9 C pz 191 1.301993 7 C pz
46 1.204980 2 C pz 75 -1.166581 3 C pz
376 -0.498217 12 C pz 228 -0.448698 8 Br pz
162 -0.418692 6 C pz 133 -0.339066 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.913232D-02
MO Center= -7.6D-01, 4.2D-01, -2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.259625 6 C pz 376 -4.054416 12 C pz
191 -2.689143 7 C pz 46 2.544317 2 C pz
133 -1.852413 5 C pz 347 1.672328 11 C pz
75 -1.661215 3 C pz 289 1.581088 9 C pz
104 0.440821 4 C pz 225 0.411007 8 Br pz
Vector 72 Occ=0.000000D+00 E= 7.315297D-02
MO Center= -1.9D-02, 3.3D-01, -2.9D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.267309 8 Br s 189 -5.755713 7 C px
44 4.277001 2 C px 188 -4.247926 7 C s
102 3.357044 4 C px 412 -3.006242 15 H s
373 -2.931530 12 C s 315 2.908835 10 C s
226 -2.752266 8 Br px 130 -2.625185 5 C s
Vector 73 Occ=0.000000D+00 E= 7.831006D-02
MO Center= 9.3D-02, -2.3D-01, -6.7D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.023391 10 C s 189 4.979501 7 C px
442 4.540689 18 H s 402 -4.027397 14 H s
317 3.776130 10 C py 412 3.716294 15 H s
188 3.475001 7 C s 287 -3.354556 9 C px
74 2.887961 3 C py 130 2.780689 5 C s
Vector 74 Occ=0.000000D+00 E= 8.637057D-02
MO Center= -4.6D-01, 6.6D-01, -1.0D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.331085 10 C s 210 -6.541890 8 Br s
101 -6.503210 4 C s 189 5.859815 7 C px
73 5.025132 3 C px 344 4.341855 11 C s
130 -4.088086 5 C s 422 -3.761942 16 H s
316 2.408917 10 C px 72 2.295345 3 C s
Vector 75 Occ=0.000000D+00 E= 9.055610D-02
MO Center= -2.0D+00, 1.6D+00, -6.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.496037 7 C px 160 -5.441674 6 C px
44 -5.372503 2 C px 374 4.913639 12 C px
210 -4.782778 8 Br s 402 -4.278597 14 H s
74 4.161969 3 C py 161 3.630199 6 C py
422 -3.255803 16 H s 344 3.105495 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003680D-01
MO Center= 2.7D-01, -1.7D-01, -9.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.900458 10 C s 210 -7.934693 8 Br s
130 -7.051723 5 C s 101 -6.473344 4 C s
102 5.005107 4 C px 422 4.824174 16 H s
412 -4.185576 15 H s 344 4.156567 11 C s
373 -3.926636 12 C s 72 3.662309 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041287D-01
MO Center= -3.5D-01, -7.9D-01, -4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.878347 12 C pz 162 3.586747 6 C pz
46 2.837016 2 C pz 133 -2.068471 5 C pz
347 2.077940 11 C pz 191 -1.552320 7 C pz
75 -1.537839 3 C pz 228 1.102783 8 Br pz
318 -1.091485 10 C pz 104 0.931508 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089744D-01
MO Center= -9.0D-01, 4.0D+00, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.556891 15 H s 402 5.746710 14 H s
103 -5.458867 4 C py 74 -4.265370 3 C py
375 -4.066485 12 C py 161 -3.757811 6 C py
102 -3.433018 4 C px 315 -3.155360 10 C s
72 -2.991910 3 C s 44 -2.972549 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111347D-01
MO Center= -1.4D+00, -3.0D+00, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.210699 10 C s 189 8.598507 7 C px
317 7.024694 10 C py 442 6.974161 18 H s
287 -6.628548 9 C px 210 -5.839472 8 Br s
72 -5.016227 3 C s 432 4.709231 17 H s
344 -3.991944 11 C s 346 -3.392094 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114896D-01
MO Center= -2.3D-01, 6.4D-01, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 3.213196 10 C s 162 -2.284860 6 C pz
189 -2.219872 7 C px 191 2.180187 7 C pz
287 2.107496 9 C px 133 1.942352 5 C pz
72 1.754273 3 C s 289 -1.623361 9 C pz
210 1.556483 8 Br s 344 1.382667 11 C s
Vector 81 Occ=0.000000D+00 E= 1.155783D-01
MO Center= -2.8D-01, 9.7D-02, -1.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.038587 10 C s 101 -14.401565 4 C s
130 -11.267002 5 C s 73 11.136455 3 C px
287 9.138040 9 C px 72 8.985861 3 C s
344 8.028782 11 C s 210 7.793435 8 Br s
188 -7.717565 7 C s 373 -6.947510 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245286D-01
MO Center= -7.6D-01, 2.5D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.887646 12 C pz 104 1.764806 4 C pz
347 1.489381 11 C pz 191 -1.285453 7 C pz
133 -0.778156 5 C pz 75 -0.679976 3 C pz
162 0.664177 6 C pz 228 0.479619 8 Br pz
318 0.344462 10 C pz 100 -0.301474 4 C pz
Vector 83 Occ=0.000000D+00 E= 1.302381D-01
MO Center= -1.6D+00, -1.6D+00, -9.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.105308 17 H s 288 9.268169 9 C py
345 -9.121331 11 C px 452 -8.744889 19 H s
103 5.179004 4 C py 161 4.866731 6 C py
287 -4.273412 9 C px 131 4.071683 5 C px
130 3.507309 5 C s 412 -3.519221 15 H s
Vector 84 Occ=0.000000D+00 E= 1.322760D-01
MO Center= -6.5D-01, 4.1D-01, -6.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.556998 4 C pz 75 -3.034162 3 C pz
318 -3.027303 10 C pz 162 2.973604 6 C pz
133 -2.855457 5 C pz 289 2.318041 9 C pz
376 -2.160776 12 C pz 347 2.098101 11 C pz
46 1.752774 2 C pz 345 -1.528851 11 C px
Vector 85 Occ=0.000000D+00 E= 1.348700D-01
MO Center= -7.6D-01, -9.8D-01, -5.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.569985 7 C px 345 -5.525243 11 C px
210 -5.452053 8 Br s 374 5.354404 12 C px
160 -4.781892 6 C px 316 4.743495 10 C px
344 4.696483 11 C s 44 -4.280391 2 C px
402 3.979855 14 H s 287 -3.920922 9 C px
Vector 86 Occ=0.000000D+00 E= 1.371020D-01
MO Center= 1.3D-01, 2.2D+00, -5.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.259406 16 H s 74 8.021005 3 C py
402 -7.396689 14 H s 131 -6.720385 5 C px
189 -5.363053 7 C px 130 -4.651289 5 C s
374 -4.545537 12 C px 103 -3.999570 4 C py
210 3.721720 8 Br s 45 -3.383639 2 C py
Vector 87 Occ=0.000000D+00 E= 1.505825D-01
MO Center= -1.2D+00, 5.1D-01, -9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.556471 2 C pz 376 -4.467219 12 C pz
75 -2.949903 3 C pz 289 2.501610 9 C pz
191 -1.902694 7 C pz 162 1.270554 6 C pz
318 -1.148373 10 C pz 133 1.054271 5 C pz
347 0.799819 11 C pz 44 -0.717050 2 C px
Vector 88 Occ=0.000000D+00 E= 1.519006D-01
MO Center= -1.1D+00, 1.2D+00, -7.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.854244 8 Br s 44 4.159218 2 C px
432 4.094979 17 H s 412 3.314378 15 H s
73 -3.226025 3 C px 422 -2.992427 16 H s
402 -2.786143 14 H s 374 -2.386847 12 C px
103 -2.273008 4 C py 288 2.237298 9 C py
Vector 89 Occ=0.000000D+00 E= 1.535173D-01
MO Center= 1.3D-01, 1.3D+00, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.671859 10 C s 412 -6.536852 15 H s
130 -5.840505 5 C s 422 5.796626 16 H s
103 5.197779 4 C py 131 -5.041185 5 C px
102 4.767394 4 C px 344 3.723013 11 C s
101 -3.367628 4 C s 72 3.187202 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589185D-01
MO Center= -9.6D-01, -8.7D-01, -7.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.298801 5 C s 315 -10.168063 10 C s
442 -9.969681 18 H s 317 -9.195746 10 C py
101 9.133003 4 C s 432 7.728673 17 H s
422 -7.597676 16 H s 102 -7.519179 4 C px
287 -7.446018 9 C px 452 6.472609 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698123D-01
MO Center= -6.6D-01, 1.2D+00, -3.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.078731 4 C s 422 10.606071 16 H s
103 9.312357 4 C py 131 -8.797294 5 C px
412 -8.432645 15 H s 315 -7.954884 10 C s
345 7.527316 11 C px 74 -7.418619 3 C py
72 -7.373683 3 C s 344 -6.610261 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738397D-01
MO Center= -8.7D-01, -5.2D-01, -9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.090892 11 C pz 376 -3.643650 12 C pz
191 2.968714 7 C pz 318 -2.602866 10 C pz
210 2.027817 8 Br s 75 1.374078 3 C pz
189 -1.165425 7 C px 228 -0.737771 8 Br pz
131 -0.709751 5 C px 374 -0.694650 12 C px
Vector 93 Occ=0.000000D+00 E= 1.764954D-01
MO Center= -4.6D-02, -1.0D+00, 2.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.130715 8 Br s 189 -5.116977 7 C px
317 5.097162 10 C py 288 -4.299459 9 C py
374 -3.997077 12 C px 442 3.988013 18 H s
452 -3.990637 19 H s 345 -3.636357 11 C px
287 -3.391244 9 C px 188 -3.307967 7 C s
Vector 94 Occ=0.000000D+00 E= 1.851395D-01
MO Center= -4.7D-01, 5.4D-01, -7.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.234099 10 C s 101 -14.802990 4 C s
72 12.470738 3 C s 130 -12.308210 5 C s
287 10.492583 9 C px 373 -9.225385 12 C s
73 8.667300 3 C px 188 -8.538667 7 C s
102 8.220725 4 C px 344 7.752719 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863031D-01
MO Center= -9.3D-01, -4.3D-01, -5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.265424 10 C s 288 10.282864 9 C py
161 9.904122 6 C py 346 9.399622 11 C py
188 -9.168300 7 C s 74 -8.307167 3 C py
317 -8.095249 10 C py 375 -8.119298 12 C py
103 7.556572 4 C py 45 7.045746 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930882D-01
MO Center= -1.8D-01, 6.7D-01, -1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.175182 4 C pz 75 4.027995 3 C pz
133 4.030741 5 C pz 46 -3.645208 2 C pz
289 2.887674 9 C pz 318 -2.665411 10 C pz
162 -2.576215 6 C pz 376 2.127841 12 C pz
315 -1.751468 10 C s 347 1.686281 11 C pz
Vector 97 Occ=0.000000D+00 E= 1.944139D-01
MO Center= -6.5D-01, 9.0D-01, 6.5D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.242010 8 Br s 189 14.829862 7 C px
44 -11.549336 2 C px 188 7.375906 7 C s
72 -6.920741 3 C s 374 6.165254 12 C px
102 -6.016021 4 C px 130 5.746953 5 C s
74 -5.587136 3 C py 315 -5.578539 10 C s
Vector 98 Occ=0.000000D+00 E= 2.022135D-01
MO Center= -8.5D-01, -5.4D-01, -9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.795519 7 C pz 289 -4.913093 9 C pz
318 4.290289 10 C pz 46 4.070981 2 C pz
75 -3.054679 3 C pz 347 -2.927757 11 C pz
104 2.669076 4 C pz 133 -2.300520 5 C pz
376 -2.227373 12 C pz 228 -0.659693 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.087651D-01
MO Center= 3.3D-01, -1.3D-01, 3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.101798 7 C px 315 -13.947075 10 C s
210 -13.423776 8 Br s 188 10.070783 7 C s
130 9.389971 5 C s 373 9.169368 12 C s
72 -8.453105 3 C s 102 -8.276208 4 C px
287 -7.985945 9 C px 101 7.272815 4 C s
Vector 100 Occ=0.000000D+00 E= 2.202899D-01
MO Center= -2.9D-01, 7.9D-01, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 11.812822 8 Br s 189 -7.283693 7 C px
161 -5.567913 6 C py 73 5.481831 3 C px
44 -5.322426 2 C px 162 -5.104224 6 C pz
103 -4.956834 4 C py 317 4.360725 10 C py
132 4.293158 5 C py 344 -4.178987 11 C s
Vector 101 Occ=0.000000D+00 E= 2.210788D-01
MO Center= 8.1D-01, 1.6D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 16.724359 6 C pz 376 -12.085531 12 C pz
191 -9.596181 7 C pz 133 -7.794914 5 C pz
347 4.635180 11 C pz 289 4.540516 9 C pz
104 4.111825 4 C pz 46 3.859838 2 C pz
210 3.459090 8 Br s 318 -3.144978 10 C pz
Vector 102 Occ=0.000000D+00 E= 2.249623D-01
MO Center= 8.8D-02, 2.6D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.972737 10 C s 101 -22.330496 4 C s
130 -19.954191 5 C s 72 16.613420 3 C s
344 16.625722 11 C s 287 13.063308 9 C px
190 10.359223 7 C py 73 10.204315 3 C px
346 9.953619 11 C py 373 -9.733945 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267428D-01
MO Center= 1.7D-01, 2.2D-01, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.036515 6 C pz 376 -8.916335 12 C pz
191 -6.246945 7 C pz 347 3.748728 11 C pz
315 3.234193 10 C s 101 -2.296443 4 C s
46 2.169598 2 C pz 289 2.169636 9 C pz
130 -1.983590 5 C s 72 1.595122 3 C s
Vector 104 Occ=0.000000D+00 E= 2.325119D-01
MO Center= -4.5D-01, 3.4D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.087291 10 C s 101 -26.569973 4 C s
130 -22.994220 5 C s 72 19.197322 3 C s
190 14.863707 7 C py 344 14.902376 11 C s
73 13.500619 3 C px 373 -13.492269 12 C s
287 13.125743 9 C px 188 -11.481294 7 C s
Vector 105 Occ=0.000000D+00 E= 2.372358D-01
MO Center= -3.6D-01, 6.4D-02, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.688168 10 C s 374 9.715418 12 C px
101 -9.023090 4 C s 160 -8.134634 6 C px
344 7.609622 11 C s 131 6.631118 5 C px
73 6.545462 3 C px 189 6.285140 7 C px
159 5.555259 6 C s 287 4.861619 9 C px
Vector 106 Occ=0.000000D+00 E= 2.423142D-01
MO Center= -6.4D-01, 7.9D-01, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.245743 10 C s 101 17.079491 4 C s
189 -14.744006 7 C px 130 12.695065 5 C s
210 9.087519 8 Br s 375 -8.852774 12 C py
344 -8.732545 11 C s 72 -6.463145 3 C s
316 -6.325305 10 C px 73 -5.945908 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449351D-01
MO Center= -1.2D+00, -5.9D-01, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.397019 7 C px 315 -8.110574 10 C s
317 7.826840 10 C py 375 7.486873 12 C py
287 -6.810018 9 C px 346 -5.934841 11 C py
345 5.747160 11 C px 210 -5.289781 8 Br s
422 -5.314450 16 H s 130 4.988377 5 C s
Vector 108 Occ=0.000000D+00 E= 2.581101D-01
MO Center= -9.5D-01, 6.1D-01, -8.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.094148 10 C s 101 -15.706416 4 C s
161 13.825265 6 C py 130 -10.180110 5 C s
188 -10.200744 7 C s 72 10.097829 3 C s
288 9.298607 9 C py 344 9.301251 11 C s
373 -8.217094 12 C s 287 7.281143 9 C px
Vector 109 Occ=0.000000D+00 E= 2.618054D-01
MO Center= -7.5D-01, 4.4D-01, -7.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.519975 10 C s 189 -16.889978 7 C px
130 -16.089402 5 C s 72 14.575944 3 C s
287 14.211548 9 C px 101 -13.877122 4 C s
160 12.811757 6 C px 373 -12.098112 12 C s
73 10.040209 3 C px 374 -10.055652 12 C px
Vector 110 Occ=0.000000D+00 E= 2.634892D-01
MO Center= 6.4D-01, -1.7D-01, 5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.051434 10 C s 189 -8.672774 7 C px
130 -8.525551 5 C s 72 7.508525 3 C s
287 7.408380 9 C px 160 7.287723 6 C px
101 -6.989056 4 C s 373 -6.222594 12 C s
374 -5.838205 12 C px 73 5.407727 3 C px
Vector 111 Occ=0.000000D+00 E= 2.772764D-01
MO Center= -2.7D-01, -1.5D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.405603 10 C s 344 15.837976 11 C s
101 -15.134407 4 C s 161 15.040233 6 C py
287 12.572585 9 C px 45 12.060377 2 C py
346 11.518995 11 C py 73 11.029698 3 C px
131 10.924913 5 C px 188 -10.908659 7 C s
Vector 112 Occ=0.000000D+00 E= 2.824752D-01
MO Center= -1.7D+00, 7.5D-01, -8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.914285 2 C pz 376 -6.742084 12 C pz
75 -3.217287 3 C pz 17 -2.485782 1 O pz
347 2.299406 11 C pz 162 2.025821 6 C pz
104 1.698162 4 C pz 374 1.394286 12 C px
133 -1.368957 5 C pz 44 -1.359433 2 C px
Vector 113 Occ=0.000000D+00 E= 2.838023D-01
MO Center= -1.4D+00, 8.4D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -10.056048 12 C px 44 9.462228 2 C px
189 -9.184999 7 C px 160 8.995618 6 C px
73 -8.346240 3 C px 39 5.874273 2 C s
101 5.500947 4 C s 315 -4.408509 10 C s
132 -4.287753 5 C py 286 4.076029 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915233D-01
MO Center= -1.3D+00, -7.0D-02, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.214204 4 C s 315 -16.431813 10 C s
130 11.634824 5 C s 344 -10.896136 11 C s
189 -10.795640 7 C px 74 -10.163142 3 C py
103 9.998503 4 C py 72 -9.548199 3 C s
316 -8.548831 10 C px 73 -7.513830 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978780D-01
MO Center= -4.0D-01, 7.8D-01, -2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.607603 10 C s 101 -15.579805 4 C s
130 -15.300290 5 C s 375 10.381793 12 C py
102 10.266108 4 C px 344 8.822807 11 C s
73 8.777579 3 C px 190 8.574320 7 C py
72 7.261341 3 C s 316 7.184327 10 C px
Vector 116 Occ=0.000000D+00 E= 3.029652D-01
MO Center= -4.1D-01, -1.3D-01, -3.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.238940 2 C px 189 -9.621560 7 C px
375 9.560561 12 C py 160 8.219713 6 C px
374 -8.185143 12 C px 345 -8.141681 11 C px
102 7.781051 4 C px 103 7.641796 4 C py
315 7.602949 10 C s 130 -7.284889 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152887D-01
MO Center= 9.3D-02, 8.1D-01, -1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.964271 10 C s 130 -10.828624 5 C s
74 -10.771744 3 C py 287 10.522408 9 C px
103 9.686071 4 C py 72 9.294912 3 C s
373 -8.940873 12 C s 188 -8.839672 7 C s
210 8.417327 8 Br s 346 8.291782 11 C py
Vector 118 Occ=0.000000D+00 E= 3.153499D-01
MO Center= -4.3D-01, -1.7D-01, -3.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 23.773951 10 C s 130 -18.337641 5 C s
101 -15.754260 4 C s 287 15.539588 9 C px
72 14.827599 3 C s 102 13.644787 4 C px
131 -12.415297 5 C px 190 11.013137 7 C py
375 10.843573 12 C py 373 -10.500692 12 C s
Vector 119 Occ=0.000000D+00 E= 3.243759D-01
MO Center= -1.5D+00, -6.2D-01, -8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.390118 10 C s 101 -18.115895 4 C s
130 -15.502730 5 C s 317 14.935795 10 C py
73 14.556157 3 C px 344 14.625039 11 C s
316 13.162216 10 C px 442 11.711790 18 H s
374 10.462699 12 C px 45 10.189235 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266609D-01
MO Center= -1.2D+00, 6.6D-03, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.209890 4 C s 210 -8.920286 8 Br s
130 7.705842 5 C s 14 -7.620671 1 O s
103 7.540633 4 C py 317 -7.254691 10 C py
72 -6.823085 3 C s 190 -6.840641 7 C py
74 -6.367216 3 C py 288 6.247214 9 C py
Vector 121 Occ=0.000000D+00 E= 3.290275D-01
MO Center= 1.2D+00, -6.5D-01, 7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.283563 8 Br pz 191 4.012694 7 C pz
219 -3.006411 8 Br pz 46 2.715161 2 C pz
162 -2.333973 6 C pz 272 2.174095 8 Br fzzz
376 -2.119180 12 C pz 265 2.095699 8 Br fxxz
270 2.100457 8 Br fyyz 101 -1.830949 4 C s
Vector 122 Occ=0.000000D+00 E= 3.398446D-01
MO Center= -1.4D-01, 6.7D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.916933 6 C py 190 -8.879497 7 C py
103 8.102217 4 C py 288 7.824107 9 C py
130 6.788756 5 C s 101 6.463060 4 C s
132 -6.416218 5 C py 282 -6.368848 9 C s
72 -5.917621 3 C s 432 5.362041 17 H s
Vector 123 Occ=0.000000D+00 E= 3.485523D-01
MO Center= 4.8D-01, -4.3D-01, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.850129 7 C px 374 7.591460 12 C px
160 -7.531312 6 C px 184 -5.908948 7 C s
344 5.073416 11 C s 159 4.720007 6 C s
188 4.657219 7 C s 210 -4.563210 8 Br s
14 -4.378495 1 O s 44 -4.391483 2 C px
Vector 124 Occ=0.000000D+00 E= 3.614855D-01
MO Center= -2.4D-01, 4.8D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.445661 7 C px 317 8.567129 10 C py
375 8.526241 12 C py 14 -7.830077 1 O s
188 7.553446 7 C s 346 -7.433086 11 C py
422 -7.275302 16 H s 126 7.160444 5 C s
160 -6.772267 6 C px 374 6.781811 12 C px
Vector 125 Occ=0.000000D+00 E= 3.652375D-01
MO Center= -6.6D-01, 2.2D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.511422 10 C s 131 -6.519209 5 C px
422 6.320205 16 H s 375 -5.511271 12 C py
374 5.407161 12 C px 344 5.268406 11 C s
161 4.890044 6 C py 45 4.846198 2 C py
44 -4.524964 2 C px 189 4.052996 7 C px
Vector 126 Occ=0.000000D+00 E= 3.782212D-01
MO Center= -1.1D+00, 3.5D-01, -7.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.566304 8 Br s 189 14.429595 7 C px
103 10.922828 4 C py 14 9.773451 1 O s
101 9.498325 4 C s 375 -9.378959 12 C py
315 -8.088186 10 C s 130 7.735633 5 C s
345 7.573337 11 C px 44 7.487137 2 C px
Vector 127 Occ=0.000000D+00 E= 3.939201D-01
MO Center= -7.3D-01, -2.9D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.134722 7 C px 210 -19.737061 8 Br s
374 10.357260 12 C px 44 -9.766085 2 C px
160 -8.667400 6 C px 188 8.294051 7 C s
102 -7.497530 4 C px 72 -7.091433 3 C s
311 -6.840018 10 C s 16 -5.564806 1 O py
Vector 128 Occ=0.000000D+00 E= 4.099881D-01
MO Center= -4.9D-01, 5.1D-01, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.146610 7 C px 44 -8.885782 2 C px
210 -7.992923 8 Br s 374 7.765289 12 C px
160 -7.577774 6 C px 14 -5.534656 1 O s
373 4.357487 12 C s 188 4.087628 7 C s
159 3.794251 6 C s 131 3.614783 5 C px
Vector 129 Occ=0.000000D+00 E= 4.249623D-01
MO Center= -6.3D-01, -6.2D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.418428 12 C px 155 7.691812 6 C s
160 7.515898 6 C px 131 -6.037444 5 C px
369 5.852580 12 C s 344 -5.821984 11 C s
14 -5.489552 1 O s 345 5.139610 11 C px
375 4.755553 12 C py 422 4.295229 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306654D-01
MO Center= -7.2D-01, 1.0D+00, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.119240 10 C s 101 -13.112579 4 C s
130 -9.575983 5 C s 72 8.779765 3 C s
375 8.715002 12 C py 344 8.502253 11 C s
155 -7.268983 6 C s 102 6.579242 4 C px
190 6.478750 7 C py 316 6.506792 10 C px
Vector 131 Occ=0.000000D+00 E= 4.339495D-01
MO Center= -6.8D-01, -2.0D-01, -5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.976473 8 Br s 288 -6.636549 9 C py
315 -6.055843 10 C s 14 -5.133072 1 O s
97 5.085703 4 C s 189 -4.771164 7 C px
391 4.770191 13 H s 161 -4.617076 6 C py
282 4.617793 9 C s 346 -4.182887 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480169D-01
MO Center= -9.9D-02, 6.0D-01, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.712054 8 Br s 189 -13.893877 7 C px
188 -8.181366 7 C s 155 6.931778 6 C s
374 -6.272459 12 C px 72 5.742964 3 C s
373 -5.650980 12 C s 315 5.503787 10 C s
44 4.955239 2 C px 68 -4.919497 3 C s
Vector 133 Occ=0.000000D+00 E= 4.646665D-01
MO Center= -9.0D-01, 9.0D-01, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.105888 2 C px 39 -7.692074 2 C s
14 6.586822 1 O s 315 -5.360060 10 C s
73 -5.227243 3 C px 184 5.169645 7 C s
131 -4.990566 5 C px 374 -4.766502 12 C px
189 4.727156 7 C px 287 -4.172365 9 C px
Vector 134 Occ=0.000000D+00 E= 4.723447D-01
MO Center= -4.0D-01, 5.8D-01, -6.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.793048 7 C pz 162 2.756724 6 C pz
369 2.722210 12 C s 160 2.490270 6 C px
374 -1.892981 12 C px 189 -1.544706 7 C px
376 -1.377567 12 C pz 131 -1.344331 5 C px
210 -1.328726 8 Br s 223 1.328125 8 Br px
Vector 135 Occ=0.000000D+00 E= 4.741428D-01
MO Center= -4.6D-01, -3.9D-01, -1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.397958 12 C s 160 8.962555 6 C px
189 -6.274329 7 C px 374 -5.728220 12 C px
282 -5.029898 9 C s 287 5.021606 9 C px
14 -4.909347 1 O s 131 -4.728011 5 C px
68 4.665681 3 C s 223 4.422370 8 Br px
Vector 136 Occ=0.000000D+00 E= 4.755082D-01
MO Center= -1.2D+00, 1.7D-01, -5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.065806 10 C s 344 7.426294 11 C s
101 -7.008757 4 C s 374 6.907138 12 C px
155 -6.343155 6 C s 73 6.081018 3 C px
161 5.543412 6 C py 130 -5.157330 5 C s
160 -5.068065 6 C px 45 4.841690 2 C py
Vector 137 Occ=0.000000D+00 E= 4.853259D-01
MO Center= -7.6D-01, 1.1D+00, -5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.506795 10 C s 130 -9.891911 5 C s
160 9.677013 6 C px 72 9.190263 3 C s
44 8.251560 2 C px 101 -7.805755 4 C s
287 7.493432 9 C px 374 -7.454393 12 C px
210 -7.088568 8 Br s 190 6.252747 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913643D-01
MO Center= -1.1D-01, -3.0D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.536611 7 C px 210 -17.230685 8 Br s
344 6.315804 11 C s 188 6.100057 7 C s
422 -5.999009 16 H s 282 5.611715 9 C s
160 -5.500292 6 C px 288 5.155060 9 C py
223 5.116262 8 Br px 374 5.077035 12 C px
Vector 139 Occ=0.000000D+00 E= 4.979149D-01
MO Center= -1.1D+00, 3.9D-02, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.925344 11 C s 39 -6.047156 2 C s
126 5.372337 5 C s 184 -5.353861 7 C s
311 -4.744528 10 C s 101 3.438830 4 C s
103 3.428244 4 C py 282 3.440319 9 C s
315 -3.444049 10 C s 313 -3.410321 10 C py
Vector 140 Occ=0.000000D+00 E= 4.991234D-01
MO Center= -1.0D+00, 8.2D-02, -9.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.045713 11 C s 39 -2.501146 2 C s
315 -2.373845 10 C s 126 2.194661 5 C s
311 -2.029626 10 C s 101 2.008863 4 C s
184 -1.802439 7 C s 287 -1.649500 9 C px
74 -1.623725 3 C py 72 -1.506264 3 C s
Vector 141 Occ=0.000000D+00 E= 5.052533D-01
MO Center= -5.7D-01, 1.3D+00, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.251500 5 C s 315 -8.485371 10 C s
97 -5.846819 4 C s 184 -5.655516 7 C s
101 5.268923 4 C s 161 -5.096624 6 C py
422 5.093737 16 H s 14 -4.929180 1 O s
103 4.523484 4 C py 288 -4.172110 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252597D-01
MO Center= -1.2D+00, 2.0D+00, -5.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982795 3 C pz 191 0.833988 7 C pz
75 -0.762263 3 C pz 162 -0.738503 6 C pz
100 0.635266 4 C pz 67 -0.598445 3 C pz
376 -0.499066 12 C pz 42 0.469559 2 C pz
46 0.455916 2 C pz 96 -0.415603 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.319860D-01
MO Center= -6.3D-01, -1.6D+00, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.682372 12 C pz 162 -1.305278 6 C pz
46 -1.239760 2 C pz 314 -0.906909 10 C pz
285 -0.876470 9 C pz 318 0.821392 10 C pz
347 -0.771390 11 C pz 75 0.757468 3 C pz
315 0.719477 10 C s 191 0.666457 7 C pz
Vector 144 Occ=0.000000D+00 E= 5.366892D-01
MO Center= -1.2D+00, 3.2D-01, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.498350 10 C s 282 -7.155461 9 C s
126 -6.714138 5 C s 97 6.590123 4 C s
157 5.416674 6 C py 371 -5.422983 12 C py
422 -5.194030 16 H s 131 4.993063 5 C px
68 -4.750598 3 C s 184 4.431423 7 C s
Vector 145 Occ=0.000000D+00 E= 5.435278D-01
MO Center= -1.5D+00, 3.5D-01, -7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.881421 10 C s 101 -14.506255 4 C s
130 -13.370150 5 C s 72 9.305314 3 C s
73 8.450362 3 C px 340 8.470929 11 C s
311 -8.294345 10 C s 373 -7.988318 12 C s
287 6.864088 9 C px 344 6.788339 11 C s
Vector 146 Occ=0.000000D+00 E= 5.443334D-01
MO Center= -7.3D-01, 6.1D-02, -2.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 6.432711 10 C s 101 -4.322405 4 C s
130 -4.215958 5 C s 311 -3.313158 10 C s
340 3.135376 11 C s 72 2.798623 3 C s
73 2.692330 3 C px 373 -2.595543 12 C s
282 2.314666 9 C s 188 -2.205851 7 C s
Vector 147 Occ=0.000000D+00 E= 5.555238D-01
MO Center= -9.1D-01, 3.9D-01, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.352269 10 C s 39 6.790007 2 C s
156 6.251897 6 C px 370 6.239194 12 C px
210 5.413504 8 Br s 186 -5.059127 7 C py
41 -4.939519 2 C py 101 -4.844609 4 C s
130 -4.796807 5 C s 282 -4.418830 9 C s
Vector 148 Occ=0.000000D+00 E= 5.628979D-01
MO Center= -8.6D-01, 9.0D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.867867 7 C px 97 -9.532784 4 C s
68 9.273696 3 C s 160 8.967104 6 C px
340 8.954151 11 C s 374 -8.391394 12 C px
126 7.263777 5 C s 344 -5.884092 11 C s
131 -5.483308 5 C px 210 4.683468 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.652536D-01
MO Center= -7.4D-01, 1.6D+00, 1.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.175167 12 C pz 162 3.965381 6 C pz
191 -2.788709 7 C pz 46 2.343905 2 C pz
75 -2.056250 3 C pz 104 1.671564 4 C pz
289 1.598247 9 C pz 68 1.579680 3 C s
374 -1.474900 12 C px 160 1.435055 6 C px
Vector 150 Occ=0.000000D+00 E= 5.867963D-01
MO Center= -6.8D-01, -5.4D-01, -7.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.512991 2 C s 315 -2.396924 10 C s
191 -2.094085 7 C pz 289 1.826891 9 C pz
162 1.663437 6 C pz 101 1.413687 4 C s
344 -1.387791 11 C s 189 -1.311369 7 C px
130 1.182686 5 C s 184 1.161850 7 C s
Vector 151 Occ=0.000000D+00 E= 5.901363D-01
MO Center= -5.7D-01, 2.0D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.653276 10 C s 189 11.026184 7 C px
344 9.319004 11 C s 39 -8.470304 2 C s
374 8.449142 12 C px 101 -8.383692 4 C s
160 -6.961878 6 C px 210 -6.500039 8 Br s
161 6.460639 6 C py 14 6.141166 1 O s
Vector 152 Occ=0.000000D+00 E= 5.951883D-01
MO Center= -6.7D-01, 5.5D-01, -8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.845202 12 C pz 101 -1.610836 4 C s
315 1.593935 10 C s 162 -1.486861 6 C pz
46 -1.313480 2 C pz 374 1.276727 12 C px
191 1.113617 7 C pz 344 1.020121 11 C s
100 -1.011308 4 C pz 160 -1.012738 6 C px
Vector 153 Occ=0.000000D+00 E= 5.980325D-01
MO Center= -7.6D-01, 3.7D-01, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.597810 4 C s 315 -6.257937 10 C s
130 5.839319 5 C s 210 -5.665905 8 Br s
374 -5.308698 12 C px 68 -5.236866 3 C s
73 -5.192804 3 C px 157 -5.144276 6 C py
282 -5.132496 9 C s 44 4.934269 2 C px
Vector 154 Occ=0.000000D+00 E= 6.104407D-01
MO Center= 2.2D-01, -4.3D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.081602 7 C s 189 8.250816 7 C px
39 8.186214 2 C s 210 -7.930106 8 Br s
223 6.959394 8 Br px 315 -6.576653 10 C s
311 -5.909536 10 C s 287 -5.558055 9 C px
317 5.383648 10 C py 72 -4.497833 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157484D-01
MO Center= -5.4D-01, -1.1D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.916386 6 C pz 376 -2.617080 12 C pz
191 -1.904651 7 C pz 133 -1.861419 5 C pz
314 -1.303397 10 C pz 249 -1.099279 8 Br dxz
42 1.049350 2 C pz 71 -0.997103 3 C pz
343 0.947806 11 C pz 267 0.914270 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.256685D-01
MO Center= 6.4D-01, -3.8D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.443307 8 Br dxz 191 2.105919 7 C pz
243 -1.377082 8 Br dxz 162 -1.200325 6 C pz
187 1.114114 7 C pz 46 0.894599 2 C pz
343 0.849930 11 C pz 42 0.767333 2 C pz
225 -0.727133 8 Br pz 126 0.679170 5 C s
Vector 157 Occ=0.000000D+00 E= 6.314495D-01
MO Center= 1.6D+00, -2.5D-01, 8.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.725381 6 C pz 133 2.605356 5 C pz
104 -2.063939 4 C pz 245 1.877386 8 Br dyz
126 -1.795224 5 C s 251 -1.771836 8 Br dyz
376 1.644637 12 C pz 191 1.421634 7 C pz
75 1.348949 3 C pz 289 -1.292242 9 C pz
Vector 158 Occ=0.000000D+00 E= 6.336092D-01
MO Center= -4.9D-01, 4.8D-01, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.749351 5 C s 340 -9.915534 11 C s
39 9.704224 2 C s 68 -9.618563 3 C s
311 8.847006 10 C s 184 -5.298838 7 C s
97 -4.862081 4 C s 287 4.006840 9 C px
315 3.933232 10 C s 375 -3.945088 12 C py
Vector 159 Occ=0.000000D+00 E= 6.408203D-01
MO Center= -5.1D-01, 1.2D+00, -9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.244183 7 C s 189 11.688273 7 C px
68 10.899332 3 C s 287 -7.903749 9 C px
282 -7.504358 9 C s 73 -7.202050 3 C px
190 -7.157563 7 C py 130 7.115703 5 C s
315 -6.922323 10 C s 72 -6.657498 3 C s
Vector 160 Occ=0.000000D+00 E= 6.415744D-01
MO Center= -1.0D+00, 6.3D-01, -1.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.473429 6 C pz 376 -3.339536 12 C pz
191 -2.439673 7 C pz 347 2.335643 11 C pz
318 -1.709833 10 C pz 184 -1.598903 7 C s
189 -1.560051 7 C px 42 1.514124 2 C pz
289 1.432333 9 C pz 75 1.075616 3 C pz
Vector 161 Occ=0.000000D+00 E= 6.473998D-01
MO Center= -8.7D-01, 1.7D-01, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.275111 2 C s 282 3.149718 9 C s
347 2.140737 11 C pz 318 -1.915557 10 C pz
131 -1.690424 5 C px 315 1.674030 10 C s
289 1.516089 9 C pz 287 1.466111 9 C px
345 1.459765 11 C px 133 1.420856 5 C pz
Vector 162 Occ=0.000000D+00 E= 6.486229D-01
MO Center= -1.3D+00, -3.9D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.797633 2 C s 282 9.108759 9 C s
317 -5.391879 10 C py 287 4.834684 9 C px
155 -4.452632 6 C s 345 4.474196 11 C px
315 4.238977 10 C s 441 -4.192898 18 H s
442 -3.865644 18 H s 184 3.816843 7 C s
Vector 163 Occ=0.000000D+00 E= 6.552971D-01
MO Center= -6.1D-01, 1.0D+00, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.883183 5 C s 97 10.556743 4 C s
131 -10.469342 5 C px 160 10.488229 6 C px
374 -9.847057 12 C px 130 -9.701018 5 C s
315 9.063323 10 C s 102 8.171996 4 C px
39 -8.099836 2 C s 375 7.866722 12 C py
Vector 164 Occ=0.000000D+00 E= 6.584137D-01
MO Center= -6.5D-01, -1.5D+00, -5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.601032 10 C py 288 9.397258 9 C py
101 7.306898 4 C s 340 -6.560056 11 C s
369 6.464445 12 C s 190 -6.065735 7 C py
130 5.921672 5 C s 287 -5.882657 9 C px
184 -5.849759 7 C s 431 5.687120 17 H s
Vector 165 Occ=0.000000D+00 E= 6.647034D-01
MO Center= -4.9D-01, 1.3D+00, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.326269 10 C s 103 10.944721 4 C py
74 -10.428670 3 C py 344 9.399113 11 C s
282 9.221049 9 C s 45 8.387001 2 C py
161 6.767182 6 C py 39 6.628636 2 C s
402 6.420836 14 H s 73 6.107861 3 C px
Vector 166 Occ=0.000000D+00 E= 6.692921D-01
MO Center= -3.7D-01, 5.9D-01, -4.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.528605 12 C pz 162 -3.557922 6 C pz
46 -2.456819 2 C pz 133 2.364850 5 C pz
315 -2.105332 10 C s 104 -1.815599 4 C pz
184 -1.803715 7 C s 372 -1.689889 12 C pz
131 -1.660322 5 C px 101 1.618327 4 C s
Vector 167 Occ=0.000000D+00 E= 6.726207D-01
MO Center= -6.5D-01, -3.1D-01, 2.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 2.041797 10 C s 191 -1.915489 7 C pz
46 -1.803086 2 C pz 184 1.763065 7 C s
187 1.728974 7 C pz 101 -1.597562 4 C s
126 1.481965 5 C s 340 1.366965 11 C s
344 1.347937 11 C s 376 1.245453 12 C pz
Vector 168 Occ=0.000000D+00 E= 6.759666D-01
MO Center= -2.8D-01, 1.3D+00, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.344198 10 C s 97 15.839075 4 C s
101 -11.665572 4 C s 340 11.202665 11 C s
68 -9.468728 3 C s 375 9.447674 12 C py
130 -8.823240 5 C s 72 8.660135 3 C s
344 7.263708 11 C s 288 6.878870 9 C py
Vector 169 Occ=0.000000D+00 E= 6.872108D-01
MO Center= -8.9D-01, -2.0D-01, -7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.825252 4 C s 315 -15.528668 10 C s
311 13.962374 10 C s 130 12.296690 5 C s
73 -10.572495 3 C px 72 -9.177853 3 C s
190 -8.976207 7 C py 282 -8.210205 9 C s
189 -7.453253 7 C px 39 7.377578 2 C s
Vector 170 Occ=0.000000D+00 E= 6.935207D-01
MO Center= -1.9D-01, 1.2D-01, -2.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.332383 12 C pz 162 2.236119 6 C pz
191 -1.033560 7 C pz 347 1.033164 11 C pz
270 0.866510 8 Br fyyz 289 0.732040 9 C pz
318 -0.729934 10 C pz 315 -0.713200 10 C s
42 0.689926 2 C pz 251 -0.681711 8 Br dyz
Vector 171 Occ=0.000000D+00 E= 6.966478D-01
MO Center= 2.7D-02, -3.2D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.364390 5 C s 282 8.085954 9 C s
184 -7.772331 7 C s 317 6.890679 10 C py
287 -6.309854 9 C px 375 6.234989 12 C py
161 -5.685599 6 C py 315 -5.671061 10 C s
345 -5.233310 11 C px 346 -5.127327 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065356D-01
MO Center= -3.2D-01, -6.0D-02, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.082509 10 C s 315 -10.488140 10 C s
68 8.913881 3 C s 130 7.034288 5 C s
369 -6.555669 12 C s 340 -6.241869 11 C s
373 6.165156 12 C s 188 6.033558 7 C s
161 -5.776123 6 C py 39 -5.663595 2 C s
Vector 173 Occ=0.000000D+00 E= 7.141420D-01
MO Center= 5.7D-01, -2.0D-01, -1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.734450 6 C s 282 -8.906155 9 C s
288 6.438435 9 C py 190 -6.085505 7 C py
315 -5.650923 10 C s 130 5.286910 5 C s
432 5.131605 17 H s 189 4.736353 7 C px
287 -4.716053 9 C px 186 -4.220224 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236214D-01
MO Center= -4.4D-01, 4.0D-01, -4.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.985564 6 C pz 376 -0.980006 12 C pz
372 0.926381 12 C pz 129 -0.870888 5 C pz
71 0.705540 3 C pz 68 -0.697352 3 C s
184 -0.655247 7 C s 282 0.628008 9 C s
288 -0.630635 9 C py 343 -0.619788 11 C pz
Vector 175 Occ=0.000000D+00 E= 7.275464D-01
MO Center= 5.0D-01, -5.2D-01, 2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.971797 7 C px 184 -8.213134 7 C s
210 -7.802026 8 Br s 315 -7.415346 10 C s
282 6.884958 9 C s 188 5.726145 7 C s
161 -5.440101 6 C py 311 5.337974 10 C s
373 5.043673 12 C s 345 4.901845 11 C px
Vector 176 Occ=0.000000D+00 E= 7.366089D-01
MO Center= -1.0D+00, 3.4D-01, -6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.030072 7 C pz 189 0.871008 7 C px
285 -0.844731 9 C pz 184 -0.692328 7 C s
42 -0.675842 2 C pz 158 -0.652584 6 C pz
71 0.630116 3 C pz 191 0.627448 7 C pz
372 0.563729 12 C pz 210 -0.558260 8 Br s
Vector 177 Occ=0.000000D+00 E= 7.454072D-01
MO Center= -1.0D+00, 3.9D-01, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.783811 7 C px 68 4.689265 3 C s
184 -3.600720 7 C s 128 -3.428862 5 C py
315 3.260725 10 C s 98 3.119970 4 C px
317 3.120611 10 C py 344 2.943222 11 C s
374 2.913879 12 C px 101 -2.893731 4 C s
Vector 178 Occ=0.000000D+00 E= 7.480341D-01
MO Center= -6.0D-01, 3.9D-01, -5.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.693916 7 C px 68 6.082890 3 C s
315 5.929940 10 C s 101 -4.787419 4 C s
340 -4.644371 11 C s 344 4.561775 11 C s
317 4.466858 10 C py 128 -4.344733 5 C py
98 4.043304 4 C px 316 4.000162 10 C px
Vector 179 Occ=0.000000D+00 E= 7.633514D-01
MO Center= 2.9D-01, -3.4D-01, -5.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.171606 7 C px 160 -7.887459 6 C px
210 -7.583989 8 Br s 374 7.362624 12 C px
311 -6.791678 10 C s 371 -6.807298 12 C py
342 -6.277365 11 C py 157 5.771170 6 C py
282 5.458731 9 C s 41 -5.129636 2 C py
Vector 180 Occ=0.000000D+00 E= 7.735262D-01
MO Center= -9.2D-01, -4.9D-02, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.621425 2 C s 340 -10.034022 11 C s
155 9.703270 6 C s 126 -9.142387 5 C s
369 -8.712035 12 C s 101 5.075418 4 C s
130 4.946983 5 C s 342 4.922587 11 C py
97 4.857512 4 C s 312 -4.775705 10 C px
Vector 181 Occ=0.000000D+00 E= 7.758388D-01
MO Center= 4.3D-01, -2.4D-01, -2.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.016769 6 C pz 191 -2.452753 7 C pz
376 -2.110649 12 C pz 39 1.882237 2 C s
158 -1.519707 6 C pz 68 -1.227843 3 C s
369 -1.227462 12 C s 289 1.220448 9 C pz
187 1.181492 7 C pz 155 1.160047 6 C s
Vector 182 Occ=0.000000D+00 E= 7.822913D-01
MO Center= -4.2D-01, 6.8D-03, -4.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.285426 2 C s 68 -10.038953 3 C s
184 9.607644 7 C s 282 -9.063472 9 C s
97 8.280613 4 C s 126 -7.561814 5 C s
157 5.609137 6 C py 311 5.469624 10 C s
312 5.022513 10 C px 283 4.826962 9 C px
Vector 183 Occ=0.000000D+00 E= 7.934193D-01
MO Center= -8.5D-01, 1.1D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.758497 11 C s 369 -13.052560 12 C s
155 12.557526 6 C s 184 -11.323945 7 C s
311 -11.302660 10 C s 282 9.249657 9 C s
39 8.513973 2 C s 315 -8.415159 10 C s
126 -5.506131 5 C s 41 5.254673 2 C py
Vector 184 Occ=0.000000D+00 E= 8.000928D-01
MO Center= -5.9D-01, -2.3D-01, -4.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.777627 5 C s 97 -6.624545 4 C s
157 -5.160640 6 C py 315 -4.886070 10 C s
101 4.545896 4 C s 184 -4.555620 7 C s
156 -4.089578 6 C px 344 -3.970255 11 C s
39 3.931199 2 C s 374 -3.891588 12 C px
Vector 185 Occ=0.000000D+00 E= 8.147541D-01
MO Center= 1.9D-01, 6.4D-01, 8.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.468558 5 C s 184 -4.996500 7 C s
315 -4.330094 10 C s 97 -3.377678 4 C s
130 3.284535 5 C s 160 -3.078304 6 C px
101 2.868653 4 C s 155 2.643606 6 C s
44 -2.619603 2 C px 374 2.529377 12 C px
Vector 186 Occ=0.000000D+00 E= 8.157577D-01
MO Center= -3.9D-02, 6.5D-01, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.623078 7 C s 126 -2.252244 5 C s
155 -1.829325 6 C s 315 1.751703 10 C s
270 -1.740002 8 Br fyyz 160 1.702562 6 C px
162 -1.688190 6 C pz 219 1.693280 8 Br pz
374 -1.501409 12 C px 44 1.442906 2 C px
Vector 187 Occ=0.000000D+00 E= 8.328119D-01
MO Center= 3.8D-01, 3.4D-01, -2.1D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.310214 8 Br fyyz 100 0.915288 4 C pz
265 -0.885307 8 Br fxxz 71 -0.825107 3 C pz
376 -0.730522 12 C pz 46 0.647965 2 C pz
267 -0.615323 8 Br fxyz 42 0.535267 2 C pz
251 0.505275 8 Br dyz 249 0.501181 8 Br dxz
Vector 188 Occ=0.000000D+00 E= 8.508309D-01
MO Center= -8.0D-01, -5.2D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.364255 7 C s 155 -8.125293 6 C s
315 6.200304 10 C s 342 5.748821 11 C py
126 5.635485 5 C s 284 -5.543674 9 C py
311 5.543467 10 C s 68 -5.243451 3 C s
101 -4.834955 4 C s 287 4.852208 9 C px
Vector 189 Occ=0.000000D+00 E= 8.646165D-01
MO Center= -7.6D-01, 1.3D+00, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.380320 12 C s 184 8.749121 7 C s
126 -8.061097 5 C s 155 -7.239032 6 C s
41 6.921619 2 C py 99 -6.907431 4 C py
128 -5.503789 5 C py 97 5.304702 4 C s
70 5.035473 3 C py 69 5.010098 3 C px
Vector 190 Occ=0.000000D+00 E= 8.849952D-01
MO Center= 7.7D-01, -7.8D-01, 3.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.094336 8 Br fxyz 314 1.068340 10 C pz
285 -1.040326 9 C pz 162 -0.976519 6 C pz
158 0.893182 6 C pz 144 0.502204 5 C dyz
191 0.491875 7 C pz 133 0.475388 5 C pz
327 0.473529 10 C dxz 448 -0.467841 18 H pz
Vector 191 Occ=0.000000D+00 E= 8.874038D-01
MO Center= 9.3D-02, 3.3D-01, -2.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.156855 8 Br pz 265 -2.398496 8 Br fxxz
270 -1.790209 8 Br fyyz 216 1.639982 8 Br pz
272 -1.118683 8 Br fzzz 225 1.103140 8 Br pz
100 -1.009288 4 C pz 71 0.943423 3 C pz
262 -0.894889 8 Br fzzz 249 0.829642 8 Br dxz
Vector 192 Occ=0.000000D+00 E= 8.974515D-01
MO Center= -1.2D+00, 6.4D-01, -4.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.223099 2 C py 68 -9.246538 3 C s
370 -7.938708 12 C px 184 -7.118202 7 C s
101 6.988313 4 C s 40 6.451472 2 C px
315 -6.188384 10 C s 14 5.872660 1 O s
189 -5.458629 7 C px 156 -5.393093 6 C px
Vector 193 Occ=0.000000D+00 E= 9.236762D-01
MO Center= 6.2D-01, -2.0D-01, 5.9D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.786900 11 C s 311 9.534077 10 C s
155 8.084408 6 C s 210 6.616205 8 Br s
185 5.552829 7 C px 371 -5.445595 12 C py
128 5.289428 5 C py 247 -5.069489 8 Br dxx
39 4.983256 2 C s 209 4.778617 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318789D-01
MO Center= -7.9D-01, 9.3D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.202098 3 C s 155 8.085716 6 C s
39 -7.218793 2 C s 97 -6.566775 4 C s
70 -5.472100 3 C py 369 4.930237 12 C s
40 -4.270146 2 C px 342 -4.288634 11 C py
189 -3.744994 7 C px 282 -3.675458 9 C s
Vector 195 Occ=0.000000D+00 E= 9.432053D-01
MO Center= -9.7D-02, -9.6D-01, -2.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.499620 9 C s 184 -10.020563 7 C s
315 -8.915327 10 C s 340 7.647974 11 C s
284 5.004424 9 C py 311 -5.027884 10 C s
130 4.956914 5 C s 313 -4.905787 10 C py
186 4.876141 7 C py 72 -4.832399 3 C s
Vector 196 Occ=0.000000D+00 E= 9.566880D-01
MO Center= -8.3D-01, -5.4D-04, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.409298 8 Br pz 42 1.148231 2 C pz
372 -1.050667 12 C pz 272 -0.984465 8 Br fzzz
270 -0.936562 8 Br fyyz 71 -0.843861 3 C pz
285 -0.793210 9 C pz 216 0.746380 8 Br pz
225 0.715209 8 Br pz 327 0.693885 10 C dxz
Vector 197 Occ=0.000000D+00 E= 9.654683D-01
MO Center= 5.4D-01, 5.5D-01, 8.4D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.165822 5 C py 155 7.302523 6 C s
156 5.821881 6 C px 157 5.249188 6 C py
98 -5.185259 4 C px 14 -5.081411 1 O s
370 4.987130 12 C px 218 -4.228730 8 Br py
185 -4.058153 7 C px 39 3.815630 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804119D-01
MO Center= -6.4D-01, 8.4D-02, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.283732 7 C s 282 -7.394048 9 C s
40 6.683499 2 C px 14 6.149331 1 O s
157 5.807215 6 C py 210 -5.484828 8 Br s
371 -5.208483 12 C py 340 -5.030451 11 C s
185 -4.767463 7 C px 44 4.684672 2 C px
Vector 199 Occ=0.000000D+00 E= 9.845821D-01
MO Center= 2.1D+00, -8.2D-01, 5.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.857520 8 Br pz 272 -5.493905 8 Br fzzz
216 5.202073 8 Br pz 270 -5.195631 8 Br fyyz
225 5.119015 8 Br pz 265 -4.310307 8 Br fxxz
255 -2.870822 8 Br fxxz 260 -2.844053 8 Br fyyz
262 -2.837886 8 Br fzzz 191 -2.751902 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.880515D-01
MO Center= -4.4D-01, 1.1D-01, -3.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.393830 6 C pz 187 1.375394 7 C pz
265 -1.342204 8 Br fxxz 372 -1.205645 12 C pz
191 -1.193565 7 C pz 343 1.012910 11 C pz
376 -1.011346 12 C pz 340 -0.896461 11 C s
285 -0.846259 9 C pz 171 -0.824382 6 C dxz
Vector 201 Occ=0.000000D+00 E= 1.003342D+00
MO Center= -9.2D-01, 2.1D-01, -3.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.572914 11 C s 371 11.066625 12 C py
68 9.012361 3 C s 315 -8.802041 10 C s
369 -8.378756 12 C s 186 -7.626611 7 C py
370 7.658904 12 C px 342 7.542906 11 C py
39 -7.182200 2 C s 40 -6.136401 2 C px
Vector 202 Occ=0.000000D+00 E= 1.010960D+00
MO Center= -2.8D-01, -3.6D-01, -3.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.151776 6 C s 97 -10.236362 4 C s
184 -8.913557 7 C s 39 -7.095389 2 C s
189 7.075752 7 C px 186 -6.522683 7 C py
283 -6.334685 9 C px 156 5.657329 6 C px
128 5.498058 5 C py 369 4.587083 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026565D+00
MO Center= -8.0D-01, 3.6D-02, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.808751 2 C s 68 -14.637514 3 C s
311 14.475196 10 C s 282 -13.238000 9 C s
97 13.007646 4 C s 184 11.714588 7 C s
369 -11.554999 12 C s 126 -10.557991 5 C s
340 -10.497072 11 C s 185 -8.255658 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032453D+00
MO Center= -9.9D-01, -4.8D-01, -5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.674780 10 C pz 162 1.611337 6 C pz
343 1.587316 11 C pz 376 -1.203421 12 C pz
71 -1.009240 3 C pz 329 -0.944423 10 C dyz
42 0.931928 2 C pz 358 -0.878636 11 C dyz
267 0.867210 8 Br fxyz 158 -0.752113 6 C pz
Vector 205 Occ=0.000000D+00 E= 1.044926D+00
MO Center= -4.0D-01, 1.9D+00, -4.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.005722 4 C pz 129 -1.619979 5 C pz
71 -1.488398 3 C pz 144 -0.877593 5 C dyz
104 -0.868796 4 C pz 408 0.787817 14 H pz
86 -0.738700 3 C dyz 115 -0.695604 4 C dyz
428 0.689126 16 H pz 270 -0.684000 8 Br fyyz
Vector 206 Occ=0.000000D+00 E= 1.062774D+00
MO Center= -3.2D+00, 1.1D+00, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.764050 7 C s 282 -9.093287 9 C s
369 8.925511 12 C s 340 -8.616962 11 C s
14 -7.382655 1 O s 311 6.734362 10 C s
44 -6.612694 2 C px 155 -4.593096 6 C s
39 4.284988 2 C s 315 4.041995 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078927D+00
MO Center= -8.6D-01, -1.6D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.845903 6 C pz 187 -2.745533 7 C pz
210 2.662765 8 Br s 189 -2.133475 7 C px
372 -2.136183 12 C pz 285 2.059082 9 C pz
369 -1.759884 12 C s 129 -1.737583 5 C pz
343 1.553885 11 C pz 314 -1.487226 10 C pz
Vector 208 Occ=0.000000D+00 E= 1.081812D+00
MO Center= 1.5D+00, -1.8D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 20.176720 8 Br s 189 -15.217813 7 C px
369 -14.235959 12 C s 311 -9.784877 10 C s
156 -8.105213 6 C px 282 7.448104 9 C s
370 -7.225807 12 C px 188 -7.113117 7 C s
223 -6.802659 8 Br px 155 6.588180 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087846D+00
MO Center= -6.7D-01, 5.5D-01, -4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 2.050823 8 Br s 189 -1.318040 7 C px
387 -0.988437 12 C dyz 173 -0.976740 6 C dyz
129 0.916453 5 C pz 343 -0.888388 11 C pz
100 -0.855527 4 C pz 223 -0.839760 8 Br px
418 0.840891 15 H pz 372 0.774351 12 C pz
Vector 210 Occ=0.000000D+00 E= 1.095669D+00
MO Center= 3.9D-01, -1.6D-03, 2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.645646 3 C s 155 -12.719127 6 C s
210 -12.069364 8 Br s 97 -11.288547 4 C s
370 8.687423 12 C px 39 -7.648184 2 C s
223 7.486485 8 Br px 126 7.257261 5 C s
184 6.972835 7 C s 41 -6.750842 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112446D+00
MO Center= -8.0D-01, -1.3D-01, -5.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.273569 2 C pz 265 -1.235300 8 Br fxxz
267 -1.084090 8 Br fxyz 298 1.079807 9 C dxz
42 1.033722 2 C pz 55 1.032800 2 C dxz
376 -0.985199 12 C pz 285 -0.921054 9 C pz
340 0.915872 11 C s 39 0.885567 2 C s
Vector 212 Occ=0.000000D+00 E= 1.122271D+00
MO Center= -5.6D-01, 6.0D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.275283 12 C s 39 -8.867730 2 C s
156 8.450899 6 C px 340 -7.778650 11 C s
184 -6.723921 7 C s 97 -5.920979 4 C s
186 -5.280663 7 C py 223 -4.119300 8 Br px
341 -4.046607 11 C px 128 4.011265 5 C py
Vector 213 Occ=0.000000D+00 E= 1.128950D+00
MO Center= -8.8D-01, 6.1D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.921102 2 C s 184 -9.787534 7 C s
155 9.419454 6 C s 68 -9.183158 3 C s
370 9.016175 12 C px 186 -8.653803 7 C py
371 -8.496773 12 C py 156 8.204387 6 C px
369 -7.920838 12 C s 10 -7.234034 1 O s
Vector 214 Occ=0.000000D+00 E= 1.132967D+00
MO Center= -3.5D-01, 8.6D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.161514 5 C s 68 23.226078 3 C s
97 -23.318507 4 C s 155 -20.401457 6 C s
127 -13.206975 5 C px 99 10.844525 4 C py
157 -9.085894 6 C py 41 -8.751276 2 C py
70 -7.680550 3 C py 39 -6.421792 2 C s
Vector 215 Occ=0.000000D+00 E= 1.139023D+00
MO Center= -2.6D+00, 9.9D-01, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.033684 5 C s 97 -4.251118 4 C s
155 -4.095658 6 C s 68 3.437928 3 C s
282 2.834465 9 C s 184 -2.789920 7 C s
340 2.717924 11 C s 46 -2.642036 2 C pz
376 2.607329 12 C pz 127 -2.590107 5 C px
Vector 216 Occ=0.000000D+00 E= 1.143205D+00
MO Center= -8.3D-01, 1.7D-02, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.261420 11 C s 155 -14.902501 6 C s
282 13.849496 9 C s 311 -10.543911 10 C s
370 10.382943 12 C px 97 -10.257296 4 C s
371 8.038340 12 C py 126 7.221521 5 C s
156 7.164250 6 C px 184 -7.114360 7 C s
Vector 217 Occ=0.000000D+00 E= 1.155703D+00
MO Center= -9.6D-01, -6.4D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.158442 2 C s 282 -10.321916 9 C s
210 7.499991 8 Br s 315 6.360898 10 C s
126 -6.287250 5 C s 370 6.276551 12 C px
41 -5.921632 2 C py 97 5.943091 4 C s
371 -5.611104 12 C py 223 -5.315339 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159126D+00
MO Center= -3.4D-01, -3.6D-01, -5.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.851476 8 Br fxxz 369 1.656488 12 C s
219 -1.620635 8 Br pz 187 -1.414544 7 C pz
162 -1.128126 6 C pz 356 -1.117312 11 C dxz
376 1.105706 12 C pz 97 -1.076509 4 C s
155 -0.992911 6 C s 39 -0.979935 2 C s
Vector 219 Occ=0.000000D+00 E= 1.165719D+00
MO Center= -5.9D-01, 7.1D-01, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.672269 4 C s 39 10.801547 2 C s
184 -8.269435 7 C s 370 7.421317 12 C px
369 -6.894396 12 C s 282 6.666096 9 C s
156 5.948405 6 C px 315 -5.000444 10 C s
41 -4.778351 2 C py 371 -4.719162 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171596D+00
MO Center= -7.4D-01, -1.0D-02, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.629446 12 C s 126 15.123069 5 C s
340 -12.705164 11 C s 155 -12.157079 6 C s
184 10.680316 7 C s 282 -7.036378 9 C s
39 -5.421969 2 C s 127 -5.086461 5 C px
342 -5.066810 11 C py 341 -4.746861 11 C px
Vector 221 Occ=0.000000D+00 E= 1.175992D+00
MO Center= -7.0D-01, -5.4D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.774859 10 C s 340 -19.664639 11 C s
282 -17.118624 9 C s 126 16.056111 5 C s
369 14.475657 12 C s 97 -12.238120 4 C s
313 11.484379 10 C py 155 -11.414110 6 C s
184 10.886678 7 C s 39 -10.091791 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203703D+00
MO Center= -4.9D-01, -2.0D-02, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.071292 9 C s 311 -16.977400 10 C s
340 13.898119 11 C s 369 -10.801688 12 C s
39 10.500506 2 C s 184 -9.531626 7 C s
186 8.075749 7 C py 155 7.508787 6 C s
189 -7.355474 7 C px 160 6.723566 6 C px
Vector 223 Occ=0.000000D+00 E= 1.209826D+00
MO Center= -4.4D-01, 6.8D-01, -3.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.695851 12 C s 155 -16.801666 6 C s
126 -12.987292 5 C s 156 12.683929 6 C px
340 -10.978095 11 C s 370 10.638432 12 C px
39 10.133737 2 C s 282 -10.035689 9 C s
311 9.575576 10 C s 371 -9.077575 12 C py
Vector 224 Occ=0.000000D+00 E= 1.217910D+00
MO Center= -9.2D-01, 5.0D-01, 2.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.613003 12 C px 39 4.398431 2 C s
155 -4.408889 6 C s 41 -3.460059 2 C py
68 2.869269 3 C s 189 -2.714534 7 C px
156 2.579644 6 C px 340 2.444390 11 C s
210 1.751096 8 Br s 57 -1.614878 2 C dyz
Vector 225 Occ=0.000000D+00 E= 1.220105D+00
MO Center= -1.3D+00, 1.1D+00, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -15.796779 6 C s 39 15.565239 2 C s
370 13.675918 12 C px 41 -12.275695 2 C py
68 11.317313 3 C s 340 7.990949 11 C s
369 -6.135244 12 C s 14 -5.749837 1 O s
44 -4.653137 2 C px 69 -4.672002 3 C px
Vector 226 Occ=0.000000D+00 E= 1.229167D+00
MO Center= 4.1D-02, 2.0D-01, -4.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 19.247295 9 C s 369 -19.230240 12 C s
186 15.729975 7 C py 184 14.091419 7 C s
156 -13.469208 6 C px 189 11.152986 7 C px
157 10.624759 6 C py 39 9.039870 2 C s
97 -8.042272 4 C s 311 -7.204249 10 C s
Vector 227 Occ=0.000000D+00 E= 1.245017D+00
MO Center= -5.1D-01, -1.2D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.357947 5 C s 97 -10.812185 4 C s
156 -9.699493 6 C px 369 -9.383176 12 C s
370 -9.067778 12 C px 155 8.093068 6 C s
68 7.427475 3 C s 184 5.776122 7 C s
40 -5.022012 2 C px 185 4.629134 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249574D+00
MO Center= -6.6D-01, 4.8D-01, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.308262 4 C s 369 -25.903628 12 C s
68 -23.528065 3 C s 39 21.032423 2 C s
157 20.260017 6 C py 371 -19.772422 12 C py
184 18.454074 7 C s 126 -16.451412 5 C s
186 14.957248 7 C py 40 14.069185 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266405D+00
MO Center= -1.0D+00, 1.1D+00, -6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.926316 5 C s 68 1.817682 3 C s
97 -1.620448 4 C s 39 -1.606399 2 C s
142 -1.566365 5 C dxz 84 -1.364516 3 C dxz
40 -1.310711 2 C px 369 1.284888 12 C s
371 1.256023 12 C py 376 1.227548 12 C pz
Vector 230 Occ=0.000000D+00 E= 1.269035D+00
MO Center= -7.2D-01, 2.0D-01, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.165243 9 C s 311 -25.667724 10 C s
369 -24.991087 12 C s 155 19.742384 6 C s
185 18.271970 7 C px 184 -18.088355 7 C s
340 17.673037 11 C s 157 -17.143075 6 C py
156 -15.748021 6 C px 370 -14.627102 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275788D+00
MO Center= -1.0D+00, 4.7D-01, -4.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.550116 6 C s 369 -19.903169 12 C s
68 -19.555866 3 C s 126 -18.374531 5 C s
39 15.132873 2 C s 40 14.316299 2 C px
97 14.227975 4 C s 370 -11.687337 12 C px
371 -10.782121 12 C py 156 -9.982736 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288385D+00
MO Center= -1.0D+00, -2.6D-01, -2.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 37.922454 7 C s 340 -36.761873 11 C s
157 25.193765 6 C py 371 -21.207445 12 C py
126 -19.873461 5 C s 311 19.842388 10 C s
282 -17.558177 9 C s 185 -16.295062 7 C px
39 14.980642 2 C s 155 -13.818706 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300978D+00
MO Center= -8.4D-01, 1.0D-01, -8.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.075888 11 C s 184 -2.407699 7 C s
39 -2.185077 2 C s 371 2.079231 12 C py
157 -2.002414 6 C py 311 -1.996189 10 C s
298 -1.934349 9 C dxz 126 1.727180 5 C s
282 1.732613 9 C s 387 -1.579643 12 C dyz
Vector 234 Occ=0.000000D+00 E= 1.308054D+00
MO Center= -7.0D-01, 7.1D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.901365 7 C s 155 -14.502689 6 C s
39 -12.540570 2 C s 157 12.041758 6 C py
97 10.910421 4 C s 185 -10.595010 7 C px
369 7.479138 12 C s 98 -7.293235 4 C px
315 7.208819 10 C s 69 -6.439697 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311026D+00
MO Center= -2.4D-01, -3.7D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.802662 12 C s 126 7.853812 5 C s
342 -7.170255 11 C py 311 -7.071472 10 C s
97 -5.640518 4 C s 312 5.151260 10 C px
340 -4.379496 11 C s 39 -3.904694 2 C s
68 -3.605340 3 C s 130 -3.596318 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321650D+00
MO Center= -6.2D-01, 3.2D-01, -5.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.686094 3 C dyz 329 -1.590141 10 C dyz
376 -1.463158 12 C pz 265 1.438287 8 Br fxxz
171 1.275381 6 C dxz 162 1.129007 6 C pz
115 -1.089054 4 C dyz 327 1.083851 10 C dxz
358 -0.993035 11 C dyz 57 0.918721 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326389D+00
MO Center= -9.1D-01, 8.8D-01, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.950098 6 C s 39 -9.503307 2 C s
68 9.424824 3 C s 315 -7.527457 10 C s
101 6.209679 4 C s 369 5.761110 12 C s
126 -5.654775 5 C s 40 -5.463622 2 C px
344 -5.102385 11 C s 184 4.675602 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341773D+00
MO Center= -7.1D-01, -3.7D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.151466 7 C s 311 12.399041 10 C s
126 -12.012301 5 C s 282 -10.734346 9 C s
157 10.163884 6 C py 315 -9.056129 10 C s
156 -8.093612 6 C px 283 8.024877 9 C px
130 7.700480 5 C s 41 7.349635 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353789D+00
MO Center= -1.7D-01, 4.1D-01, -2.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.380148 5 C py 156 10.329862 6 C px
126 -6.416584 5 C s 98 -5.810725 4 C px
185 -5.836206 7 C px 39 -5.432112 2 C s
97 -5.407396 4 C s 184 4.829786 7 C s
68 4.420775 3 C s 70 -4.120175 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360061D+00
MO Center= -7.3D-01, 1.4D-01, -5.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.777641 7 C dyz 68 1.738223 3 C s
162 -1.727138 6 C pz 155 -1.672123 6 C s
358 -1.652916 11 C dyz 385 -1.583508 12 C dxz
144 1.394133 5 C dyz 39 -1.360713 2 C s
126 1.364977 5 C s 113 -1.357662 4 C dxz
Vector 241 Occ=0.000000D+00 E= 1.372167D+00
MO Center= -4.2D-01, 3.1D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.981170 6 C s 97 16.096361 4 C s
126 -14.353498 5 C s 369 -13.765569 12 C s
311 -12.955037 10 C s 186 -11.926231 7 C py
68 -8.324079 3 C s 283 -8.272487 9 C px
315 7.393593 10 C s 185 6.001657 7 C px
Vector 242 Occ=0.000000D+00 E= 1.378070D+00
MO Center= -5.8D-01, 5.1D-01, -3.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.626777 3 C s 39 19.759015 2 C s
126 -19.186857 5 C s 155 17.300745 6 C s
340 -12.595899 11 C s 371 -11.896944 12 C py
156 11.521441 6 C px 40 11.111753 2 C px
97 10.841893 4 C s 311 8.316160 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389823D+00
MO Center= -5.0D-01, 9.6D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.036902 10 C s 312 7.424978 10 C px
342 -6.809114 11 C py 340 -6.662773 11 C s
283 6.598813 9 C px 128 6.009860 5 C py
69 -5.723642 3 C px 184 -5.747906 7 C s
98 -5.507241 4 C px 282 -4.964667 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396960D+00
MO Center= -8.9D-01, -2.6D-01, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.424424 4 C s 68 -14.166866 3 C s
126 -8.749843 5 C s 282 6.761616 9 C s
39 5.594890 2 C s 40 5.577072 2 C px
99 -5.541093 4 C py 371 -4.774700 12 C py
70 4.312979 3 C py 127 4.095525 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404139D+00
MO Center= -1.5D-01, -6.1D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.378705 12 C px 342 14.757414 11 C py
312 -12.899019 10 C px 283 -11.449390 9 C px
126 10.654409 5 C s 155 -9.436600 6 C s
186 -8.173772 7 C py 156 7.992321 6 C px
157 -7.222249 6 C py 189 -7.191395 7 C px
Vector 246 Occ=0.000000D+00 E= 1.426026D+00
MO Center= -9.5D-01, 4.7D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.838476 6 C s 184 -16.751126 7 C s
369 -11.234437 12 C s 126 8.530398 5 C s
39 -8.242728 2 C s 185 7.899480 7 C px
157 -7.528832 6 C py 340 -7.286636 11 C s
311 6.491615 10 C s 98 -5.980836 4 C px
Vector 247 Occ=0.000000D+00 E= 1.436852D+00
MO Center= -7.7D-01, -1.6D-02, -5.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.358741 8 Br fxxz 200 2.250338 7 C dxz
155 -1.839940 6 C s 356 -1.835505 11 C dxz
387 -1.668855 12 C dyz 184 1.287134 7 C s
86 1.246734 3 C dyz 300 1.096270 9 C dyz
42 1.057673 2 C pz 55 1.017419 2 C dxz
Vector 248 Occ=0.000000D+00 E= 1.450969D+00
MO Center= -1.1D+00, 9.1D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.118278 4 C s 282 -8.745700 9 C s
40 -6.787052 2 C px 369 6.177187 12 C s
10 -5.693923 1 O s 370 5.599554 12 C px
340 5.470260 11 C s 155 -4.279973 6 C s
14 -4.237668 1 O s 312 4.157884 10 C px
Vector 249 Occ=0.000000D+00 E= 1.455856D+00
MO Center= -1.7D+00, 5.0D-01, -8.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.516174 3 C s 340 -9.638866 11 C s
39 -7.817312 2 C s 155 6.777253 6 C s
184 -4.379171 7 C s 189 3.686687 7 C px
14 3.488710 1 O s 313 3.489704 10 C py
287 -3.355390 9 C px 371 -3.190520 12 C py
Vector 250 Occ=0.000000D+00 E= 1.469249D+00
MO Center= -2.0D+00, 3.0D-01, -8.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.884066 12 C s 39 17.423365 2 C s
371 -12.225062 12 C py 184 10.111353 7 C s
41 -8.435690 2 C py 157 7.000065 6 C py
40 6.831656 2 C px 68 -6.632841 3 C s
282 -4.807455 9 C s 69 -4.538679 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479332D+00
MO Center= -8.5D-01, 4.0D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.041520 5 C py 282 -10.848171 9 C s
157 10.724380 6 C py 371 -10.362771 12 C py
41 -9.806221 2 C py 156 9.814422 6 C px
184 9.705164 7 C s 370 8.228087 12 C px
340 7.971958 11 C s 99 6.866925 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482880D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.953589 3 C s 39 -23.070502 2 C s
184 -11.960979 7 C s 97 -11.629482 4 C s
40 -10.733667 2 C px 10 -8.427422 1 O s
282 7.863914 9 C s 70 -6.931532 3 C py
369 6.687845 12 C s 371 6.578508 12 C py
Vector 253 Occ=0.000000D+00 E= 1.492990D+00
MO Center= -7.9D-01, 6.0D-01, -6.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.347313 4 C dyz 68 2.138506 3 C s
86 -1.962106 3 C dyz 300 1.923675 9 C dyz
329 -1.590650 10 C dyz 157 -1.388214 6 C py
202 1.379448 7 C dyz 142 -1.369502 5 C dxz
57 -1.354813 2 C dyz 358 -1.331027 11 C dyz
Vector 254 Occ=0.000000D+00 E= 1.495102D+00
MO Center= -8.2D-01, -2.0D-02, -5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.004420 10 C dyz 356 -1.957635 11 C dxz
113 1.743706 4 C dxz 142 -1.743135 5 C dxz
162 1.712911 6 C pz 376 -1.678979 12 C pz
300 -1.478961 9 C dyz 84 1.466814 3 C dxz
327 1.401628 10 C dxz 298 1.223881 9 C dxz
Vector 255 Occ=0.000000D+00 E= 1.500243D+00
MO Center= -6.4D-01, -9.1D-02, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.609428 7 C s 282 -13.877864 9 C s
157 -9.453200 6 C py 369 -9.278978 12 C s
39 7.510017 2 C s 186 -6.947201 7 C py
284 -6.028113 9 C py 128 -5.953356 5 C py
371 5.960333 12 C py 311 4.966748 10 C s
Vector 256 Occ=0.000000D+00 E= 1.507692D+00
MO Center= -8.8D-01, 2.0D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.238216 6 C s 370 -8.652124 12 C px
282 7.918953 9 C s 340 -6.349052 11 C s
371 -6.042389 12 C py 156 -4.869636 6 C px
342 -4.310431 11 C py 68 4.285517 3 C s
157 3.967545 6 C py 41 3.476361 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534839D+00
MO Center= -4.6D-01, 1.7D+00, -3.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.159709 12 C px 156 18.220996 6 C px
184 -14.088276 7 C s 128 12.268965 5 C py
97 -11.894917 4 C s 41 -11.609041 2 C py
340 10.660174 11 C s 68 9.327046 3 C s
369 -9.230101 12 C s 315 -8.323393 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549053D+00
MO Center= -1.3D+00, -9.7D-01, -7.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.841037 6 C s 369 -28.756415 12 C s
39 16.593723 2 C s 370 -14.632688 12 C px
126 -12.800448 5 C s 101 12.284254 4 C s
68 -11.388672 3 C s 156 -11.382562 6 C px
97 11.241197 4 C s 315 -11.224900 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558047D+00
MO Center= -4.4D-01, 1.7D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.104434 6 C px 370 22.685750 12 C px
369 16.817057 12 C s 186 -13.286548 7 C py
342 12.199557 11 C py 126 -10.542780 5 C s
155 -10.160870 6 C s 311 8.856682 10 C s
371 8.277372 12 C py 97 7.176749 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567886D+00
MO Center= -8.9D-01, 5.5D-02, -5.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.943190 6 C s 369 -40.305554 12 C s
184 -31.625478 7 C s 282 25.197809 9 C s
39 24.880355 2 C s 311 -24.013941 10 C s
340 23.960471 11 C s 126 -22.478148 5 C s
68 -21.851736 3 C s 97 19.424675 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653298D+00
MO Center= -9.6D-01, 7.6D-01, -7.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.129992 10 C s 282 -7.321268 9 C s
369 6.661152 12 C s 340 -5.638945 11 C s
131 4.539229 5 C px 186 -4.456055 7 C py
74 -4.345960 3 C py 341 -4.043018 11 C px
156 3.834051 6 C px 155 -3.581036 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655760D+00
MO Center= -5.2D-01, 2.7D-01, -1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.156865 6 C dyz 200 -2.235784 7 C dxz
387 -2.095002 12 C dyz 311 2.059429 10 C s
265 1.888241 8 Br fxxz 282 -1.865858 9 C s
369 1.742005 12 C s 142 1.701320 5 C dxz
144 1.467121 5 C dyz 155 -1.435675 6 C s
Vector 263 Occ=0.000000D+00 E= 1.672209D+00
MO Center= -7.3D-01, 6.9D-01, -4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.365207 11 C s 369 -7.105591 12 C s
126 -5.797194 5 C s 97 5.689477 4 C s
311 -5.329667 10 C s 155 5.249617 6 C s
161 4.451815 6 C py 103 4.096302 4 C py
342 3.777334 11 C py 375 3.795077 12 C py
Vector 264 Occ=0.000000D+00 E= 1.681060D+00
MO Center= -1.3D+00, 4.3D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.613833 4 C s 340 7.281389 11 C s
39 6.093151 2 C s 370 5.652176 12 C px
155 -5.447224 6 C s 185 -4.930779 7 C px
126 -4.788059 5 C s 157 4.280827 6 C py
156 4.193691 6 C px 68 -3.992314 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712936D+00
MO Center= -5.1D-01, -2.6D-01, -3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.355074 12 C s 39 -5.872838 2 C s
126 -5.494471 5 C s 157 3.567888 6 C py
185 -3.583653 7 C px 287 -3.468400 9 C px
315 -3.454689 10 C s 41 3.295456 2 C py
430 3.258913 17 H s 282 -2.913033 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718553D+00
MO Center= -1.1D+00, 1.5D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.239032 6 C dxz 385 2.822339 12 C dxz
202 -2.668606 7 C dyz 358 2.083791 11 C dyz
298 -1.591104 9 C dxz 327 -1.539452 10 C dxz
144 1.435356 5 C dyz 300 -1.320630 9 C dyz
329 1.180952 10 C dyz 267 -1.142451 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740292D+00
MO Center= -1.2D+00, 7.0D-01, -6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.561243 6 C s 184 -7.823576 7 C s
311 -7.779043 10 C s 126 -7.085835 5 C s
340 6.603446 11 C s 369 -6.267955 12 C s
97 6.135846 4 C s 209 5.919902 8 Br s
68 -4.837982 3 C s 282 4.806763 9 C s
Vector 268 Occ=0.000000D+00 E= 1.760241D+00
MO Center= 1.6D-01, -1.1D-01, -1.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.294171 5 C s 157 -9.230515 6 C py
186 -8.303022 7 C py 189 7.349518 7 C px
97 -6.925197 4 C s 369 6.635457 12 C s
39 -6.596133 2 C s 210 -6.067910 8 Br s
209 -5.979549 8 Br s 371 5.905075 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865270D+00
MO Center= -1.7D+00, 5.8D-01, -7.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.493772 12 C py 156 6.065413 6 C px
186 -5.881207 7 C py 68 5.789881 3 C s
40 -5.585912 2 C px 340 5.595696 11 C s
370 4.744843 12 C px 39 -4.514248 2 C s
369 4.470160 12 C s 157 -4.013208 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904847D+00
MO Center= -2.5D+00, 1.4D+00, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.485215 2 C dyz 385 -1.958839 12 C dxz
28 -1.712563 1 O dyz 84 1.626451 3 C dxz
171 -1.616268 6 C dxz 144 -1.503123 5 C dyz
209 1.343019 8 Br s 113 1.325292 4 C dxz
387 1.174759 12 C dyz 86 1.091273 3 C dyz
Vector 271 Occ=0.000000D+00 E= 1.915984D+00
MO Center= 2.5D-01, 1.3D+00, -4.1D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.522918 8 Br s 241 -8.292535 8 Br dxx
210 7.064709 8 Br s 208 -6.952082 8 Br s
126 6.632247 5 C s 246 -6.291101 8 Br dzz
244 -5.894836 8 Br dyy 157 -4.175545 6 C py
247 -3.908120 8 Br dxx 250 -3.639943 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930502D+00
MO Center= 4.2D-01, -5.6D-01, -3.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.477200 8 Br s 126 -10.924972 5 C s
68 -9.623327 3 C s 282 -9.414128 9 C s
155 9.120558 6 C s 97 8.923611 4 C s
371 -8.609493 12 C py 157 8.336459 6 C py
39 8.041074 2 C s 340 -8.035024 11 C s
Vector 273 Occ=0.000000D+00 E= 1.942905D+00
MO Center= -4.4D-01, -1.7D+00, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.118728 8 Br s 210 11.288203 8 Br s
241 -9.723326 8 Br dxx 208 -8.968269 8 Br s
282 8.229909 9 C s 244 -8.170002 8 Br dyy
246 -8.162004 8 Br dzz 189 -5.309007 7 C px
247 -4.925205 8 Br dxx 312 -4.947171 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970154D+00
MO Center= 7.9D-01, -1.5D-01, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.050603 8 Br s 210 15.269606 8 Br s
208 -13.927907 8 Br s 241 -13.873157 8 Br dxx
244 -12.944506 8 Br dyy 246 -12.367975 8 Br dzz
156 -9.339673 6 C px 282 8.631709 9 C s
252 -7.549291 8 Br dzz 340 7.580256 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990292D+00
MO Center= 1.8D+00, -3.9D-01, 9.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.756754 4 C s 126 -4.231720 5 C s
68 -4.119467 3 C s 157 3.199829 6 C py
39 2.720428 2 C s 69 -2.482203 3 C px
371 -2.456302 12 C py 112 -2.347059 4 C dxy
245 2.284994 8 Br dyz 239 -2.244266 8 Br dyz
Vector 276 Occ=0.000000D+00 E= 1.991338D+00
MO Center= 1.2D-01, 1.4D+00, -4.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.212778 4 C s 126 -9.031227 5 C s
68 -8.780840 3 C s 157 6.639225 6 C py
39 5.674168 2 C s 69 -5.457373 3 C px
112 -5.173426 4 C dxy 371 -4.991200 12 C py
83 -4.650045 3 C dxy 127 4.511702 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014593D+00
MO Center= -1.8D+00, 8.4D-01, -6.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 2.797015 10 C s 209 2.754863 8 Br s
340 -2.686017 11 C s 55 -2.485771 2 C dxz
282 -2.168971 9 C s 26 -1.780074 1 O dxz
184 1.698397 7 C s 257 1.671595 8 Br fxyz
371 -1.573643 12 C py 157 1.544758 6 C py
Vector 278 Occ=0.000000D+00 E= 2.016680D+00
MO Center= -9.1D-01, -1.4D+00, -7.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.903750 10 C s 209 10.986683 8 Br s
340 -10.936219 11 C s 282 -9.172986 9 C s
184 6.366466 7 C s 369 6.343298 12 C s
283 5.357646 9 C px 157 5.242403 6 C py
185 -5.241923 7 C px 326 -5.262187 10 C dxy
Vector 279 Occ=0.000000D+00 E= 2.038306D+00
MO Center= 2.4D+00, -8.9D-01, 7.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.242447 8 Br fyyz 270 -2.151341 8 Br fyyz
262 -1.189188 8 Br fzzz 257 0.983419 8 Br fxyz
272 0.892609 8 Br fzzz 267 -0.623125 8 Br fxyz
209 0.552446 8 Br s 255 0.485574 8 Br fxxz
265 -0.469043 8 Br fxxz 144 -0.390134 5 C dyz
Vector 280 Occ=0.000000D+00 E= 2.065316D+00
MO Center= 3.0D-01, 5.7D-02, -1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.435331 8 Br s 210 4.468707 8 Br s
241 -3.707849 8 Br dxx 246 -3.698822 8 Br dzz
370 -3.705818 12 C px 340 -3.539462 11 C s
208 -3.491442 8 Br s 315 3.412846 10 C s
188 -3.167895 7 C s 244 -2.487054 8 Br dyy
Vector 281 Occ=0.000000D+00 E= 2.068563D+00
MO Center= 1.9D+00, -6.0D-01, 7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.150048 8 Br fxyz 267 -2.906016 8 Br fxyz
243 -1.589471 8 Br dxz 209 -1.441448 8 Br s
219 1.405330 8 Br pz 255 -1.352252 8 Br fxxz
237 1.298900 8 Br dxz 162 -1.055953 6 C pz
55 0.886292 2 C dxz 191 0.885617 7 C pz
Vector 282 Occ=0.000000D+00 E= 2.074924D+00
MO Center= 2.0D+00, -9.4D-01, 7.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.675978 8 Br pz 243 -2.635735 8 Br dxz
255 -2.252402 8 Br fxxz 237 2.170169 8 Br dxz
257 -2.125744 8 Br fxyz 216 1.534647 8 Br pz
270 -1.489533 8 Br fyyz 267 1.397627 8 Br fxyz
265 1.128184 8 Br fxxz 209 -1.069563 8 Br s
Vector 283 Occ=0.000000D+00 E= 2.084019D+00
MO Center= 1.5D+00, -9.4D-01, 3.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.135501 8 Br s 210 6.934453 8 Br s
244 -6.356851 8 Br dyy 208 -6.067456 8 Br s
282 5.914774 9 C s 184 -5.209953 7 C s
241 -5.101543 8 Br dxx 246 -4.979220 8 Br dzz
311 -4.891110 10 C s 340 4.316151 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107053D+00
MO Center= 7.4D-01, -3.0D-01, 5.5D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.764179 8 Br s 210 12.129101 8 Br s
369 -10.499534 12 C s 246 -9.680163 8 Br dzz
208 -9.508704 8 Br s 244 -8.478882 8 Br dyy
156 -8.240765 6 C px 241 -7.166180 8 Br dxx
370 -6.316881 12 C px 250 -5.563067 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.116037D+00
MO Center= 2.3D+00, -8.7D-01, 8.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.882499 8 Br fxxz 265 -2.422259 8 Br fxxz
209 -2.395696 8 Br s 243 -1.661620 8 Br dxz
260 -1.409643 8 Br fyyz 249 1.330448 8 Br dxz
237 1.209070 8 Br dxz 219 1.152159 8 Br pz
376 -1.040266 12 C pz 262 -0.981822 8 Br fzzz
Vector 286 Occ=0.000000D+00 E= 2.125048D+00
MO Center= 1.4D+00, -7.3D-02, 4.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.479843 7 C px 155 4.484907 6 C s
169 2.996704 6 C dxx 141 2.797435 5 C dxy
383 -2.716675 12 C dxx 186 -2.554678 7 C py
157 -2.524525 6 C py 315 -2.491413 10 C s
218 -2.358285 8 Br py 184 -2.345004 7 C s
Vector 287 Occ=0.000000D+00 E= 2.146452D+00
MO Center= 9.7D-01, -4.4D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.109144 8 Br s 155 6.883436 6 C s
186 -6.734430 7 C py 184 -6.505352 7 C s
218 5.337268 8 Br py 157 -5.168520 6 C py
210 4.922321 8 Br s 156 3.480902 6 C px
283 -3.415535 9 C px 93 -3.358548 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180522D+00
MO Center= -5.3D-01, 1.4D-01, -3.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.539995 12 C dyy 97 -4.223538 4 C s
40 -3.961068 2 C px 68 3.980622 3 C s
282 -3.663646 9 C s 126 3.593220 5 C s
430 -3.302519 17 H s 297 -3.172525 9 C dxy
315 -3.058150 10 C s 209 2.935466 8 Br s
Vector 289 Occ=0.000000D+00 E= 2.217796D+00
MO Center= 1.4D+00, -1.5D-01, 3.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.328110 8 Br s 155 -9.091459 6 C s
186 7.547246 7 C py 340 6.510504 11 C s
282 6.086535 9 C s 218 -5.937753 8 Br py
210 5.568894 8 Br s 189 -5.168241 7 C px
156 -4.262455 6 C px 311 -3.549552 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249547D+00
MO Center= -7.8D-01, 6.4D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.512135 8 Br s 140 8.063151 5 C dxx
420 -7.130833 16 H s 122 6.431701 5 C s
114 -5.748773 4 C dyy 410 5.254859 15 H s
93 -5.033820 4 C s 210 4.738926 8 Br s
126 -4.443970 5 C s 172 -4.426493 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.255030D+00
MO Center= 1.0D+00, -1.5D-01, 2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.775115 8 Br s 210 7.441006 8 Br s
155 -6.517667 6 C s 244 -5.029805 8 Br dyy
208 -4.944351 8 Br s 223 -4.766636 8 Br px
400 -4.770006 14 H s 246 -4.688326 8 Br dzz
268 4.252195 8 Br fxzz 241 -4.099783 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.295516D+00
MO Center= -4.1D-01, -1.7D-01, -3.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.589996 10 C dyy 440 -7.544017 18 H s
209 7.415450 8 Br s 307 7.155300 10 C s
354 -6.536843 11 C dxx 410 -5.612169 15 H s
450 5.557389 19 H s 336 -5.329834 11 C s
400 5.335838 14 H s 114 5.068231 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339290D+00
MO Center= 2.5D+00, -9.2D-01, 7.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.568340 8 Br pz 216 15.218251 8 Br pz
222 -8.919656 8 Br pz 265 -8.663602 8 Br fxxz
270 -8.649551 8 Br fyyz 272 -8.649423 8 Br fzzz
255 -7.515592 8 Br fxxz 260 -7.485346 8 Br fyyz
262 -7.483293 8 Br fzzz 225 4.692447 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344812D+00
MO Center= -1.3D-01, -1.8D-01, -1.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.276184 8 Br s 210 10.442026 8 Br s
184 -8.748199 7 C s 223 -6.492448 8 Br px
450 -6.195682 19 H s 39 -6.119302 2 C s
217 -5.922121 8 Br px 354 5.947049 11 C dxx
189 -5.602890 7 C px 384 5.045123 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368235D+00
MO Center= -1.6D+00, 6.1D-01, -6.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.348132 1 O s 184 -7.061463 7 C s
390 -6.918994 13 H s 155 6.827049 6 C s
218 5.833775 8 Br py 140 5.267185 5 C dxx
420 -5.270005 16 H s 12 4.590426 1 O py
170 4.434061 6 C dxy 311 -4.421330 10 C s
Vector 296 Occ=0.000000D+00 E= 2.407140D+00
MO Center= -2.0D-01, 2.1D-01, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.055648 8 Br s 10 -7.091417 1 O s
184 -7.103572 7 C s 210 6.220454 8 Br s
218 5.855069 8 Br py 223 -5.073765 8 Br px
217 -4.178369 8 Br px 390 3.770250 13 H s
384 3.716153 12 C dxy 254 -3.577672 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438105D+00
MO Center= -2.2D+00, 7.7D-01, -8.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.392748 8 Br s 10 -10.342031 1 O s
39 -8.068204 2 C s 53 7.719595 2 C dxx
354 7.674704 11 C dxx 369 7.076535 12 C s
450 -6.943858 19 H s 68 6.854431 3 C s
440 6.872518 18 H s 311 6.279596 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484011D+00
MO Center= 9.0D-02, 4.8D-01, -1.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.301950 5 C s 97 -9.225509 4 C s
140 -7.896958 5 C dxx 282 -7.885813 9 C s
410 -7.657450 15 H s 420 7.420193 16 H s
209 6.850042 8 Br s 112 6.811939 4 C dxy
114 6.254353 4 C dyy 186 -5.747825 7 C py
Vector 299 Occ=0.000000D+00 E= 2.496106D+00
MO Center= 4.8D-01, -1.5D-01, 1.4D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.651663 8 Br s 210 8.887020 8 Br s
185 -7.959030 7 C px 246 -5.835313 8 Br dzz
244 -5.746242 8 Br dyy 184 -5.619506 7 C s
217 -5.515006 8 Br px 208 -5.368609 8 Br s
170 5.289643 6 C dxy 189 -5.003232 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541167D+00
MO Center= 1.1D+00, -4.8D-01, 2.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.920645 8 Br py 215 11.980492 8 Br py
264 -7.896152 8 Br fxxy 184 7.256352 7 C s
221 -7.111253 8 Br py 269 -7.098892 8 Br fyyy
271 -7.020550 8 Br fyzz 311 6.990516 10 C s
210 -6.681176 8 Br s 209 -6.641449 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562553D+00
MO Center= -1.5D+00, 9.9D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.676086 8 Br py 68 8.584785 3 C s
97 -8.333373 4 C s 215 7.253211 8 Br py
189 6.502929 7 C px 83 6.034177 3 C dxy
209 -5.944907 8 Br s 54 5.639113 2 C dxy
112 5.641202 4 C dxy 160 -5.638604 6 C px
Vector 302 Occ=0.000000D+00 E= 2.612133D+00
MO Center= -3.2D-01, 8.2D-02, -2.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.586205 8 Br s 217 9.209659 8 Br px
184 9.088741 7 C s 170 9.034804 6 C dxy
209 -8.993987 8 Br s 384 8.797033 12 C dxy
189 7.148392 7 C px 223 6.205464 8 Br px
155 -5.334332 6 C s 214 5.327055 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.632840D+00
MO Center= -7.9D-01, 6.3D-01, -4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.276889 8 Br pz 217 -1.574779 8 Br px
170 -1.534698 6 C dxy 384 -1.494913 12 C dxy
216 1.313389 8 Br pz 210 1.294283 8 Br s
184 -1.261523 7 C s 189 -1.038921 7 C px
265 -1.002759 8 Br fxxz 223 -0.946325 8 Br px
Vector 304 Occ=0.000000D+00 E= 2.649382D+00
MO Center= -8.2D-01, -2.0D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.603101 7 C pz 310 0.591611 10 C pz
219 0.561942 8 Br pz 281 0.557408 9 C pz
38 -0.542082 2 C pz 306 -0.521058 10 C pz
96 -0.505534 4 C pz 179 -0.507342 7 C pz
191 0.507729 7 C pz 339 0.502257 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778493D+00
MO Center= -1.8D+00, 8.5D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.934523 8 Br px 209 10.918831 8 Br s
214 6.843583 8 Br px 189 5.262206 7 C px
263 -4.264616 8 Br fxxx 268 -4.160324 8 Br fxzz
210 -4.128149 8 Br s 266 -4.147623 8 Br fxyy
220 -4.031379 8 Br px 39 3.936831 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791676D+00
MO Center= -1.6D+00, 4.0D-01, -8.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.215082 8 Br px 209 1.107831 8 Br s
376 -1.002386 12 C pz 67 0.922151 3 C pz
339 -0.856664 11 C pz 162 0.769110 6 C pz
214 0.697200 8 Br px 63 -0.683575 3 C pz
335 0.640604 11 C pz 368 -0.603708 12 C pz
Vector 307 Occ=0.000000D+00 E= 2.807142D+00
MO Center= -6.5D-01, -4.5D-01, -4.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.118127 8 Br s 217 4.208845 8 Br px
214 2.411050 8 Br px 208 -1.657551 8 Br s
263 -1.613757 8 Br fxxx 268 -1.550422 8 Br fxzz
246 -1.516379 8 Br dzz 241 -1.486681 8 Br dxx
244 -1.468869 8 Br dyy 220 -1.426420 8 Br px
Vector 308 Occ=0.000000D+00 E= 2.813000D+00
MO Center= 1.3D-01, 3.3D-01, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.268511 8 Br s 217 15.858544 8 Br px
214 9.083811 8 Br px 208 -6.003515 8 Br s
263 -5.874181 8 Br fxxx 241 -5.663436 8 Br dxx
282 5.676838 9 C s 268 -5.567692 8 Br fxzz
246 -5.397828 8 Br dzz 220 -5.324344 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.820207D+00
MO Center= -3.2D-01, 1.2D+00, -4.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.311751 8 Br s 217 6.468930 8 Br px
214 3.704919 8 Br px 282 2.470149 9 C s
208 -2.415241 8 Br s 263 -2.366083 8 Br fxxx
241 -2.315719 8 Br dxx 268 -2.259679 8 Br fxzz
220 -2.165654 8 Br px 246 -2.154100 8 Br dzz
Vector 310 Occ=0.000000D+00 E= 2.838372D+00
MO Center= -8.4D-01, -5.9D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.103361 9 C pz 162 -0.819120 6 C pz
277 -0.786946 9 C pz 376 0.765847 12 C pz
368 0.761829 12 C pz 267 0.653426 8 Br fxyz
202 0.574062 7 C dyz 364 -0.537691 12 C pz
154 -0.531410 6 C pz 96 0.515393 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841707D+00
MO Center= -7.9D-01, 7.6D-01, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.883818 5 C pz 67 -0.692309 3 C pz
310 0.690619 10 C pz 121 -0.628579 5 C pz
96 -0.586978 4 C pz 38 0.551730 2 C pz
339 -0.551487 11 C pz 63 0.499833 3 C pz
306 -0.493358 10 C pz 46 0.486910 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895293D+00
MO Center= -6.6D-01, 1.8D+00, -4.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.864129 12 C s 156 6.267480 6 C px
370 5.698411 12 C px 217 -5.420791 8 Br px
40 -4.631587 2 C px 155 -4.521796 6 C s
410 4.209987 15 H s 10 -4.120709 1 O s
68 3.909829 3 C s 189 -3.296421 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917096D+00
MO Center= -1.0D+00, -1.1D+00, -6.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.047001 8 Br s 155 -8.635068 6 C s
185 -6.330212 7 C px 39 6.243723 2 C s
217 5.227289 8 Br px 440 -4.976363 18 H s
157 4.645856 6 C py 184 4.571961 7 C s
370 4.062186 12 C px 208 -3.923157 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925429D+00
MO Center= -9.0D-01, 3.0D-01, -5.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.030936 6 C pz 154 0.981859 6 C pz
38 -0.787704 2 C pz 368 0.780395 12 C pz
150 -0.650943 6 C pz 202 -0.607985 7 C dyz
183 -0.604242 7 C pz 281 -0.585166 9 C pz
376 -0.584700 12 C pz 34 0.545565 2 C pz
Vector 315 Occ=0.000000D+00 E= 3.026354D+00
MO Center= -7.2D-01, -6.0D-02, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.130611 8 Br s 217 5.065157 8 Br px
184 4.085848 7 C s 156 -3.386713 6 C px
369 -3.250274 12 C s 370 -3.231892 12 C px
214 2.920064 8 Br px 430 -2.854598 17 H s
186 2.603973 7 C py 283 2.602099 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042827D+00
MO Center= -7.9D-01, 5.9D-01, -4.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.632747 9 C s 68 4.388900 3 C s
420 -4.144855 16 H s 157 3.718814 6 C py
127 3.672671 5 C px 340 -3.468043 11 C s
126 -3.438816 5 C s 341 -3.408969 11 C px
371 -3.394166 12 C py 450 -3.287403 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049222D+00
MO Center= -9.2D-01, 3.1D-01, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.722634 8 Br fxyz 191 0.710788 7 C pz
162 -0.639136 6 C pz 51 0.626485 2 C dyz
323 0.612350 10 C dyz 379 0.596298 12 C dxz
165 -0.530844 6 C dxz 350 0.512366 11 C dxz
138 0.506557 5 C dyz 202 0.503713 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065207D+00
MO Center= -1.0D+00, -9.9D-01, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.314131 8 Br s 184 4.797267 7 C s
217 3.984988 8 Br px 282 -3.615623 9 C s
214 2.255825 8 Br px 283 2.226049 9 C px
185 -2.163953 7 C px 341 2.065932 11 C px
430 -2.041119 17 H s 156 -1.953400 6 C px
Vector 319 Occ=0.000000D+00 E= 3.079238D+00
MO Center= -4.1D-01, 1.6D+00, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.056137 8 Br s 39 -5.349914 2 C s
370 -4.760456 12 C px 155 4.526373 6 C s
217 3.766280 8 Br px 218 -3.696088 8 Br py
184 3.588274 7 C s 127 3.500544 5 C px
156 -3.301678 6 C px 208 -2.524238 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.082890D+00
MO Center= -8.8D-01, 5.3D-01, -5.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.049962 8 Br s 39 -1.411841 2 C s
370 -1.272370 12 C px 155 1.257376 6 C s
162 1.125658 6 C pz 217 1.053215 8 Br px
376 -1.043334 12 C pz 218 -0.951735 8 Br py
127 0.933933 5 C px 184 0.889557 7 C s
Vector 321 Occ=0.000000D+00 E= 3.135205D+00
MO Center= -7.7D-01, 1.0D+00, -4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.120666 6 C pz 368 -0.969286 12 C pz
162 0.892330 6 C pz 158 -0.880838 6 C pz
376 -0.858235 12 C pz 372 0.799263 12 C pz
96 0.759780 4 C pz 67 -0.736287 3 C pz
150 -0.702525 6 C pz 115 -0.651565 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152160D+00
MO Center= -8.2D-01, -2.6D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.963047 7 C pz 339 -0.899898 11 C pz
387 -0.792562 12 C dyz 310 0.788010 10 C pz
329 0.756854 10 C dyz 173 0.737830 6 C dyz
356 -0.727396 11 C dxz 300 -0.691093 9 C dyz
281 -0.684046 9 C pz 38 0.675997 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207215D+00
MO Center= -1.7D+00, 9.1D-01, -7.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.078134 1 O s 68 -3.416051 3 C s
39 3.368590 2 C s 14 -3.005187 1 O s
156 2.822681 6 C px 40 2.331602 2 C px
155 2.249658 6 C s 186 -2.155874 7 C py
27 -1.853736 1 O dyy 29 -1.787263 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.210000D+00
MO Center= -9.4D-01, 2.6D-01, -6.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.808831 10 C dyz 107 -0.672108 4 C dxz
78 0.632652 3 C dxz 138 -0.633924 5 C dyz
294 0.581564 9 C dyz 10 -0.523229 1 O s
51 -0.512256 2 C dyz 329 -0.514738 10 C dyz
358 0.479804 11 C dyz 350 0.449366 11 C dxz
Vector 325 Occ=0.000000D+00 E= 3.215885D+00
MO Center= -8.0D-01, 2.6D-02, -5.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.839458 10 C dxz 292 0.788636 9 C dxz
109 0.664751 4 C dyz 352 -0.598137 11 C dyz
298 -0.531496 9 C dxz 327 0.534121 10 C dxz
196 -0.506841 7 C dyz 80 0.504164 3 C dyz
368 0.485081 12 C pz 57 0.394551 2 C dyz
Vector 326 Occ=0.000000D+00 E= 3.225910D+00
MO Center= -1.0D+00, 1.5D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.478520 7 C s 155 -4.332985 6 C s
340 4.088247 11 C s 68 4.006272 3 C s
282 3.836765 9 C s 186 3.319923 7 C py
10 -2.345682 1 O s 209 -2.353043 8 Br s
40 -2.265152 2 C px 440 -2.274245 18 H s
Vector 327 Occ=0.000000D+00 E= 3.256530D+00
MO Center= -9.8D-01, -8.0D-02, -6.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.672680 6 C s 157 -4.534345 6 C py
185 3.898957 7 C px 370 -3.764849 12 C px
186 -3.534794 7 C py 184 -3.505623 7 C s
209 -3.449862 8 Br s 39 -3.297903 2 C s
371 2.552455 12 C py 41 2.426738 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297584D+00
MO Center= -8.7D-01, 1.8D+00, -4.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.924714 5 C dxz 86 0.905378 3 C dyz
80 -0.844495 3 C dyz 49 0.802113 2 C dxz
115 -0.718647 4 C dyz 142 -0.663531 5 C dxz
51 0.652373 2 C dyz 109 0.604065 4 C dyz
57 -0.481095 2 C dyz 55 -0.456373 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307451D+00
MO Center= -1.2D+00, 6.9D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.885759 1 O s 369 -5.784450 12 C s
155 5.547680 6 C s 370 -5.224031 12 C px
68 -5.005068 3 C s 156 -4.928577 6 C px
40 3.521402 2 C px 217 -3.420867 8 Br px
184 3.334204 7 C s 210 2.117258 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314565D+00
MO Center= -1.0D+00, -9.3D-02, -6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.384509 7 C s 126 6.097723 5 C s
39 -5.938567 2 C s 156 -5.353636 6 C px
369 -4.278819 12 C s 370 -4.097429 12 C px
340 -3.902871 11 C s 68 3.074733 3 C s
10 -2.907944 1 O s 97 -2.859522 4 C s
Vector 331 Occ=0.000000D+00 E= 3.317864D+00
MO Center= -7.7D-01, -9.8D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.911096 9 C dyz 300 -0.893570 9 C dyz
350 -0.811729 11 C dxz 356 0.750536 11 C dxz
196 -0.703909 7 C dyz 202 0.632710 7 C dyz
327 -0.601818 10 C dxz 321 0.597991 10 C dxz
165 -0.509120 6 C dxz 194 -0.456829 7 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336154D+00
MO Center= -1.7D+00, 2.8D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.200070 1 O s 40 3.319199 2 C px
282 -3.332513 9 C s 340 -3.267285 11 C s
370 -3.170373 12 C px 410 -2.940298 15 H s
384 -2.575924 12 C dxy 97 2.504597 4 C s
170 -2.302021 6 C dxy 156 -1.927075 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356102D+00
MO Center= -1.0D+00, 3.9D-02, -6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.480412 4 C s 369 -1.097786 12 C s
156 -0.848484 6 C px 352 0.795714 11 C dyz
10 0.719393 1 O s 196 -0.665735 7 C dyz
292 0.643270 9 C dxz 49 -0.600266 2 C dxz
155 0.603141 6 C s 381 -0.588799 12 C dyz
Vector 334 Occ=0.000000D+00 E= 3.360202D+00
MO Center= -8.4D-01, 8.3D-01, -5.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.805964 4 C s 369 -5.023981 12 C s
10 4.610895 1 O s 156 -4.513641 6 C px
155 4.456708 6 C s 370 -3.433054 12 C px
69 -3.107324 3 C px 209 -3.090316 8 Br s
400 -3.038957 14 H s 40 2.911792 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371527D+00
MO Center= -5.8D-01, 9.5D-01, -3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 1.106115 10 C s 167 0.872224 6 C dyz
78 -0.829872 3 C dxz 155 -0.827717 6 C s
138 -0.764392 5 C dyz 187 -0.610474 7 C pz
144 0.601866 5 C dyz 84 0.588090 3 C dxz
282 -0.579267 9 C s 194 0.535872 7 C dxz
Vector 336 Occ=0.000000D+00 E= 3.378546D+00
MO Center= -8.0D-01, -5.9D-02, -5.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.500542 10 C s 155 -6.707464 6 C s
282 -6.195956 9 C s 217 -4.029416 8 Br px
430 -4.006899 17 H s 126 3.776393 5 C s
450 -3.652742 19 H s 369 3.349677 12 C s
283 3.295589 9 C px 185 -3.248463 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385377D+00
MO Center= -8.0D-01, 9.0D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.012524 6 C dxy 384 2.909327 12 C dxy
68 2.864348 3 C s 209 -2.421649 8 Br s
369 2.432855 12 C s 217 -2.234549 8 Br px
440 2.046644 18 H s 39 -2.009394 2 C s
103 -1.716755 4 C py 54 1.689603 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395554D+00
MO Center= -1.1D+00, 5.8D-01, -5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.293875 12 C s 155 5.844243 6 C s
68 -3.682359 3 C s 311 -3.678680 10 C s
282 -3.504379 9 C s 186 -3.331111 7 C py
39 3.280910 2 C s 97 -2.967056 4 C s
156 2.891351 6 C px 209 2.164555 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408955D+00
MO Center= -1.1D+00, 5.5D-01, -6.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.514083 12 C s 39 -4.793064 2 C s
340 -4.751504 11 C s 282 -3.875666 9 C s
155 3.470091 6 C s 40 -3.239572 2 C px
341 -3.245718 11 C px 97 -2.736156 4 C s
440 2.503298 18 H s 10 -2.359855 1 O s
Vector 340 Occ=0.000000D+00 E= 3.440618D+00
MO Center= -3.0D-01, 5.8D-01, -3.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.409954 7 C s 282 -3.928361 9 C s
284 -2.795453 9 C py 39 -2.760692 2 C s
185 -2.691826 7 C px 370 -2.638826 12 C px
156 -2.600316 6 C px 209 2.400871 8 Br s
430 -2.314573 17 H s 311 2.262723 10 C s
Vector 341 Occ=0.000000D+00 E= 3.459749D+00
MO Center= -1.3D+00, 5.7D-01, -6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.876750 6 C pz 372 -0.791533 12 C pz
51 0.785018 2 C dyz 107 -0.772787 4 C dxz
55 0.761324 2 C dxz 292 -0.734961 9 C dxz
352 -0.736936 11 C dyz 49 -0.721923 2 C dxz
376 0.713153 12 C pz 162 -0.683801 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472600D+00
MO Center= -6.8D-01, -2.5D-01, -5.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.651186 10 C s 282 -6.152908 9 C s
369 4.694792 12 C s 217 4.641759 8 Br px
155 -4.337254 6 C s 340 -3.947816 11 C s
126 3.504975 5 C s 39 -3.265978 2 C s
313 2.809129 10 C py 214 2.584598 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492303D+00
MO Center= -4.7D-01, -2.8D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.765799 10 C dxz 187 0.755724 7 C pz
294 0.758430 9 C dyz 285 -0.707730 9 C pz
196 0.693631 7 C dyz 171 -0.684780 6 C dxz
300 -0.639964 9 C dyz 165 0.629059 6 C dxz
372 -0.615192 12 C pz 78 -0.572357 3 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497608D+00
MO Center= -8.5D-01, -1.0D-01, -5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.573740 3 C s 97 -5.831590 4 C s
340 5.688269 11 C s 40 -4.353320 2 C px
217 -4.141387 8 Br px 311 -4.005524 10 C s
39 -3.586029 2 C s 370 3.251132 12 C px
70 -3.185733 3 C py 155 -3.169044 6 C s
Vector 345 Occ=0.000000D+00 E= 3.510931D+00
MO Center= -6.3D-01, 4.7D-01, -4.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.208100 11 C s 369 -6.873297 12 C s
311 -5.985467 10 C s 97 5.878181 4 C s
68 -5.648505 3 C s 126 -5.392509 5 C s
155 5.235387 6 C s 157 5.048765 6 C py
282 4.957412 9 C s 127 4.281023 5 C px
Vector 346 Occ=0.000000D+00 E= 3.529274D+00
MO Center= -1.1D+00, 6.2D-01, -6.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.226652 5 C s 371 -4.352142 12 C py
97 -3.230851 4 C s 10 2.579020 1 O s
99 2.572573 4 C py 40 2.534608 2 C px
156 -2.396515 6 C px 341 -2.193307 11 C px
185 2.160481 7 C px 284 2.147366 9 C py
Vector 347 Occ=0.000000D+00 E= 3.531422D+00
MO Center= -1.1D+00, 6.2D-01, -5.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.804052 5 C s 371 -4.099852 12 C py
97 -2.720342 4 C s 40 2.692093 2 C px
10 2.666004 1 O s 156 -2.622649 6 C px
282 2.551860 9 C s 99 2.380069 4 C py
284 2.249701 9 C py 185 2.229824 7 C px
Vector 348 Occ=0.000000D+00 E= 3.547559D+00
MO Center= -8.2D-01, 2.8D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.284032 10 C s 369 10.188905 12 C s
97 -9.696502 4 C s 68 9.643189 3 C s
155 -9.114657 6 C s 282 -9.026994 9 C s
340 -6.396663 11 C s 370 6.280076 12 C px
156 5.965297 6 C px 184 5.200633 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568533D+00
MO Center= -8.8D-01, 1.7D-01, -5.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.981343 9 C dxz 84 0.902035 3 C dxz
113 0.860822 4 C dxz 292 0.850149 9 C dxz
327 -0.845611 10 C dxz 78 -0.755441 3 C dxz
381 0.750673 12 C dyz 107 -0.728458 4 C dxz
387 -0.724764 12 C dyz 321 0.685424 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580704D+00
MO Center= -8.7D-01, 1.1D-01, -5.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.397037 11 C s 97 -3.816353 4 C s
184 -3.678407 7 C s 311 -2.832172 10 C s
217 -2.687134 8 Br px 39 -2.605737 2 C s
127 -2.596213 5 C px 99 2.210214 4 C py
371 2.183410 12 C py 126 2.105637 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589138D+00
MO Center= -1.0D+00, 1.1D+00, -5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.016056 6 C dxz 57 0.967069 2 C dyz
165 -0.864839 6 C dxz 144 0.825081 5 C dyz
51 -0.758096 2 C dyz 55 0.719258 2 C dxz
86 0.722695 3 C dyz 138 -0.708448 5 C dyz
142 -0.689270 5 C dxz 49 -0.653198 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599494D+00
MO Center= -7.6D-01, 4.2D-01, -5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.152486 12 C dxz 162 1.016354 6 C pz
376 -0.935898 12 C pz 379 -0.914447 12 C dxz
171 0.775395 6 C dxz 115 -0.691417 4 C dyz
113 0.685903 4 C dxz 107 -0.678369 4 C dxz
109 0.668284 4 C dyz 329 -0.660649 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616669D+00
MO Center= -8.9D-01, -5.6D-01, -5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.055115 7 C dyz 162 0.961853 6 C pz
196 -0.929001 7 C dyz 358 0.874127 11 C dyz
356 -0.841383 11 C dxz 352 -0.811426 11 C dyz
385 0.811620 12 C dxz 376 -0.683527 12 C pz
379 -0.685392 12 C dxz 329 0.661775 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622526D+00
MO Center= -7.6D-01, 1.9D-01, -5.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.829862 3 C s 39 -6.045331 2 C s
282 -5.831670 9 C s 369 5.280417 12 C s
156 4.933197 6 C px 184 4.645246 7 C s
155 -4.435846 6 C s 370 4.007437 12 C px
185 -3.054072 7 C px 340 2.969594 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632402D+00
MO Center= -1.0D+00, -2.5D-02, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.425340 5 C s 184 -4.398743 7 C s
97 -4.038906 4 C s 282 3.436197 9 C s
369 2.556287 12 C s 189 -2.526110 7 C px
342 -2.181818 11 C py 127 -2.155343 5 C px
160 1.975591 6 C px 10 1.949442 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657786D+00
MO Center= -1.0D+00, -4.8D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.282953 11 C dxz 387 1.266679 12 C dyz
381 -0.959198 12 C dyz 142 0.821817 5 C dxz
343 0.797774 11 C pz 329 -0.780890 10 C dyz
372 -0.746726 12 C pz 327 -0.718504 10 C dxz
173 0.708858 6 C dyz 350 -0.702922 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.671804D+00
MO Center= -7.3D-01, 5.5D-01, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.890303 6 C s 369 -8.575612 12 C s
311 -7.469541 10 C s 97 7.254396 4 C s
282 6.117096 9 C s 126 -4.898654 5 C s
340 4.788152 11 C s 68 -4.548205 3 C s
370 -4.173787 12 C px 184 -4.064580 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691355D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.593631 2 C dxz 86 1.317311 3 C dyz
115 -1.234238 4 C dyz 142 1.145506 5 C dxz
158 1.132917 6 C pz 200 1.084036 7 C dxz
387 -1.023816 12 C dyz 372 -0.995776 12 C pz
42 0.974327 2 C pz 71 -0.960673 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717872D+00
MO Center= -9.8D-01, 6.4D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.173266 9 C dyz 200 1.076814 7 C dxz
329 -0.990063 10 C dyz 86 -0.900550 3 C dyz
115 0.889347 4 C dyz 144 0.872286 5 C dyz
138 -0.739243 5 C dyz 57 -0.728463 2 C dyz
113 -0.721711 4 C dxz 194 -0.671706 7 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727500D+00
MO Center= -1.2D+00, 4.9D-01, -6.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.295003 11 C s 157 -11.026421 6 C py
126 9.797514 5 C s 371 9.809992 12 C py
369 -9.631688 12 C s 185 6.519943 7 C px
184 -6.109558 7 C s 156 -5.211987 6 C px
282 5.000516 9 C s 128 -4.199658 5 C py
Vector 361 Occ=0.000000D+00 E= 3.740124D+00
MO Center= -1.0D+00, 7.5D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.391176 5 C s 39 -11.591716 2 C s
157 -9.210601 6 C py 371 9.114434 12 C py
97 -8.780037 4 C s 68 8.454028 3 C s
340 7.357971 11 C s 40 -6.001095 2 C px
185 5.493080 7 C px 311 -5.439492 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750444D+00
MO Center= -5.5D-01, 1.4D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.995186 7 C s 39 7.983270 2 C s
282 -6.874101 9 C s 155 -6.641811 6 C s
68 -6.425605 3 C s 311 6.344787 10 C s
97 6.153208 4 C s 340 -6.066105 11 C s
370 3.926519 12 C px 341 -3.844210 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775380D+00
MO Center= -1.3D+00, 4.8D-01, -7.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.037708 3 C s 39 6.873723 2 C s
126 -5.512556 5 C s 97 4.888702 4 C s
282 -4.288213 9 C s 184 4.207921 7 C s
155 3.726876 6 C s 369 -3.452075 12 C s
157 3.332067 6 C py 127 3.249588 5 C px
Vector 364 Occ=0.000000D+00 E= 3.777667D+00
MO Center= -1.8D+00, 7.7D-01, -6.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.700984 3 C s 39 4.421131 2 C s
126 -3.666688 5 C s 97 3.185980 4 C s
282 -2.901769 9 C s 184 2.760620 7 C s
155 2.611144 6 C s 369 -2.266756 12 C s
157 2.218900 6 C py 127 2.204518 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816449D+00
MO Center= -6.9D-01, -1.2D-01, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.478541 6 C dyz 387 -2.273315 12 C dyz
202 1.535054 7 C dyz 298 1.347532 9 C dxz
358 -1.214399 11 C dyz 327 1.185090 10 C dxz
142 1.178096 5 C dxz 55 1.109585 2 C dxz
171 -1.097952 6 C dxz 167 -1.085494 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834465D+00
MO Center= -9.6D-01, 1.5D+00, -5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.525599 7 C s 155 14.304510 6 C s
340 13.699017 11 C s 369 -13.290174 12 C s
311 -10.871639 10 C s 282 10.435685 9 C s
371 7.053401 12 C py 157 -6.681060 6 C py
341 5.421914 11 C px 185 4.471565 7 C px
Vector 367 Occ=0.000000D+00 E= 3.853024D+00
MO Center= -1.6D+00, 9.0D-01, -6.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.758093 6 C s 369 -3.014899 12 C s
39 2.262328 2 C s 385 2.185096 12 C dxz
126 -2.140616 5 C s 171 1.975191 6 C dxz
68 -1.865547 3 C s 97 1.825483 4 C s
57 -1.752652 2 C dyz 184 -1.462301 7 C s
Vector 368 Occ=0.000000D+00 E= 3.857025D+00
MO Center= -1.0D+00, -8.3D-01, -6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.342252 6 C s 369 -13.003393 12 C s
39 9.591100 2 C s 126 -9.552368 5 C s
68 -7.960853 3 C s 97 7.715964 4 C s
184 -6.668069 7 C s 340 5.154804 11 C s
40 4.560110 2 C px 311 -4.371998 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879553D+00
MO Center= -6.6D-01, 2.8D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.277210 12 C s 126 12.429254 5 C s
155 -12.431152 6 C s 39 -12.266625 2 C s
68 11.358703 3 C s 97 -9.385552 4 C s
157 -9.106540 6 C py 127 -6.213577 5 C px
186 -4.514940 7 C py 156 4.360445 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909593D+00
MO Center= -8.6D-01, 7.6D-01, -4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.368425 12 C s 155 16.858781 6 C s
39 9.757037 2 C s 68 -9.191559 3 C s
184 -8.747575 7 C s 370 -6.474647 12 C px
112 6.412497 4 C dxy 40 6.223438 2 C px
97 6.106688 4 C s 156 -6.003922 6 C px
Vector 371 Occ=0.000000D+00 E= 3.933185D+00
MO Center= -9.5D-01, -5.1D-02, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.153433 7 C s 39 10.565358 2 C s
170 -9.299158 6 C dxy 282 -9.051350 9 C s
384 -8.981433 12 C dxy 311 7.685427 10 C s
326 7.644616 10 C dxy 155 -7.125753 6 C s
340 -7.142537 11 C s 97 6.718522 4 C s
Vector 372 Occ=0.000000D+00 E= 3.955044D+00
MO Center= -1.1D+00, 2.3D+00, -6.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.775282 14 H pz 408 -0.663400 14 H pz
415 0.646416 15 H pz 80 -0.552389 3 C dyz
86 0.545810 3 C dyz 418 -0.504416 15 H pz
109 -0.478352 4 C dyz 200 -0.444916 7 C dxz
173 0.367625 6 C dyz 84 -0.359506 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967660D+00
MO Center= -1.5D+00, -1.3D+00, -9.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.833247 6 C pz 445 0.813065 18 H pz
376 -0.699028 12 C pz 448 -0.665600 18 H pz
191 -0.638339 7 C pz 323 0.594064 10 C dyz
329 -0.482701 10 C dyz 455 0.466406 19 H pz
387 -0.434518 12 C dyz 435 0.427225 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998495D+00
MO Center= -6.3D-01, 1.8D+00, -4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.697827 14 H pz 408 -0.658692 14 H pz
86 0.619126 3 C dyz 415 -0.620035 15 H pz
418 0.561952 15 H pz 435 -0.513495 17 H pz
115 -0.501821 4 C dyz 300 0.491211 9 C dyz
438 0.490020 17 H pz 80 -0.471052 3 C dyz
Vector 375 Occ=0.000000D+00 E= 4.000008D+00
MO Center= -8.0D-01, -8.2D-01, -5.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.752256 17 H pz 356 0.716236 11 C dxz
438 -0.674919 17 H pz 455 -0.619586 19 H pz
350 -0.594129 11 C dxz 458 0.576779 19 H pz
300 -0.552975 9 C dyz 387 0.530399 12 C dyz
294 0.518217 9 C dyz 173 -0.467810 6 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006853D+00
MO Center= -1.2D+00, 1.4D+00, -6.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.033260 4 C s 68 5.975077 3 C s
112 5.121841 4 C dxy 410 -4.046187 15 H s
83 3.360405 3 C dxy 326 3.139133 10 C dxy
126 3.027380 5 C s 369 2.882339 12 C s
128 2.809136 5 C py 155 -2.792470 6 C s
Vector 377 Occ=0.000000D+00 E= 4.021407D+00
MO Center= -1.1D+00, -9.5D-01, -7.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.680000 10 C dyz 445 -0.646530 18 H pz
448 0.641895 18 H pz 356 -0.609091 11 C dxz
455 0.610015 19 H pz 458 -0.581803 19 H pz
142 0.520636 5 C dxz 323 -0.480481 10 C dyz
425 0.481219 16 H pz 435 0.465822 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041681D+00
MO Center= 1.5D-01, 9.4D-01, -2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.063748 6 C pz 425 -0.909031 16 H pz
376 -0.874568 12 C pz 428 0.857276 16 H pz
142 -0.771084 5 C dxz 136 0.644535 5 C dxz
129 -0.583555 5 C pz 191 -0.554754 7 C pz
455 0.505964 19 H pz 158 0.490103 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042176D+00
MO Center= -2.5D+00, 1.3D+00, -9.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.933393 2 C s 369 -5.123446 12 C s
97 3.759412 4 C s 365 2.918912 12 C s
282 -2.877328 9 C s 311 2.618725 10 C s
386 2.396455 12 C dyy 68 -2.378847 3 C s
54 2.245315 2 C dxy 371 -2.162429 12 C py
Vector 380 Occ=0.000000D+00 E= 4.045399D+00
MO Center= -8.7D-01, 2.9D-02, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.935233 6 C s 340 5.735352 11 C s
184 -5.400391 7 C s 369 -5.335074 12 C s
311 -4.420512 10 C s 126 -3.870837 5 C s
140 3.788436 5 C dxx 39 3.690206 2 C s
97 3.428607 4 C s 420 -3.357806 16 H s
Vector 381 Occ=0.000000D+00 E= 4.066066D+00
MO Center= -8.5D-01, 3.6D-01, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.034578 6 C s 369 -6.154077 12 C s
126 -4.872988 5 C s 97 3.741086 4 C s
140 3.502907 5 C dxx 420 -3.447962 16 H s
370 -3.261022 12 C px 311 -2.920139 10 C s
39 2.643162 2 C s 156 -2.636996 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100180D+00
MO Center= -5.8D-01, 4.5D-01, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.587647 5 C s 97 -7.194929 4 C s
39 -6.749698 2 C s 68 5.490740 3 C s
430 -4.457121 17 H s 122 -4.160033 5 C s
140 -4.112129 5 C dxx 157 -4.024367 6 C py
299 3.847373 9 C dyy 420 3.767196 16 H s
Vector 383 Occ=0.000000D+00 E= 4.122725D+00
MO Center= -8.6D-01, -1.8D-01, -5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.928282 11 C s 311 -5.663234 10 C s
371 4.171076 12 C py 450 3.908218 19 H s
184 -3.873692 7 C s 354 -3.891932 11 C dxx
40 -3.551232 2 C px 170 3.122587 6 C dxy
336 -2.978662 11 C s 10 -2.934905 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139357D+00
MO Center= -1.1D+00, 3.9D-01, -6.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.688076 9 C s 311 -11.732593 10 C s
369 -10.431616 12 C s 155 9.281263 6 C s
184 -8.694565 7 C s 68 -8.260643 3 C s
340 7.407588 11 C s 97 5.630590 4 C s
39 5.212072 2 C s 307 4.471141 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165226D+00
MO Center= -1.3D+00, 5.2D-01, -6.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.350471 11 C s 68 6.862939 3 C s
282 6.878150 9 C s 311 -6.595235 10 C s
126 5.512314 5 C s 184 -5.322320 7 C s
39 -4.925370 2 C s 369 -4.521987 12 C s
386 4.012908 12 C dyy 97 -3.965491 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201598D+00
MO Center= -6.9D-01, 4.8D-01, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.188691 4 C s 68 -5.407259 3 C s
93 -5.236777 4 C s 311 5.158262 10 C s
126 -4.038222 5 C s 307 -3.996812 10 C s
114 -3.394165 4 C dyy 111 -3.279486 4 C dxx
410 3.064388 15 H s 64 2.920719 3 C s
Vector 387 Occ=0.000000D+00 E= 4.216573D+00
MO Center= -9.6D-01, 2.6D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.985816 10 C s 282 -5.555346 9 C s
340 -5.466981 11 C s 172 -3.302982 6 C dyy
184 3.288868 7 C s 157 2.964086 6 C py
297 2.738646 9 C dxy 83 -2.656706 3 C dxy
326 2.612783 10 C dxy 126 -2.599277 5 C s
Vector 388 Occ=0.000000D+00 E= 4.232988D+00
MO Center= -1.1D+00, 7.8D-03, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.410915 6 C s 68 -5.862660 3 C s
282 -5.824253 9 C s 126 -5.707986 5 C s
97 4.863497 4 C s 369 4.495394 12 C s
340 -3.894296 11 C s 170 -3.138555 6 C dxy
186 -3.004705 7 C py 420 2.943267 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261399D+00
MO Center= -7.7D-01, -2.6D-01, -5.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.782758 7 C s 68 -5.819456 3 C s
282 -5.736138 9 C s 39 5.646551 2 C s
369 -4.625792 12 C s 354 3.722234 11 C dxx
40 3.539471 2 C px 450 -3.375444 19 H s
217 3.228539 8 Br px 140 3.105247 5 C dxx
Vector 390 Occ=0.000000D+00 E= 4.269384D+00
MO Center= -2.5D+00, 2.9D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.698885 10 C s 41 3.179154 2 C py
68 -3.050908 3 C s 315 -2.725396 10 C s
283 2.407062 9 C px 186 2.376236 7 C py
140 2.256643 5 C dxx 371 2.257448 12 C py
101 2.230798 4 C s 83 -2.011887 3 C dxy
Vector 391 Occ=0.000000D+00 E= 4.287567D+00
MO Center= -9.8D-01, 1.5D+00, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.760231 4 C s 369 -3.526600 12 C s
126 -3.190689 5 C s 184 3.116510 7 C s
450 -3.047631 19 H s 420 -2.874435 16 H s
122 2.711373 5 C s 127 2.688754 5 C px
155 -2.683512 6 C s 41 -2.655680 2 C py
Vector 392 Occ=0.000000D+00 E= 4.315250D+00
MO Center= -1.2D+00, 1.2D+00, -6.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.794290 6 C s 369 -4.207580 12 C s
97 4.076810 4 C s 283 -3.908054 9 C px
69 -3.825556 3 C px 311 -3.706306 10 C s
98 -3.571072 4 C px 312 -3.366424 10 C px
186 -3.001780 7 C py 340 2.768347 11 C s
Vector 393 Occ=0.000000D+00 E= 4.353982D+00
MO Center= -3.3D-01, 8.7D-01, -3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.334323 6 C s 128 5.896064 5 C py
369 5.372039 12 C s 98 -4.702981 4 C px
157 4.512454 6 C py 41 -4.297490 2 C py
69 -4.153596 3 C px 156 3.865560 6 C px
186 3.687403 7 C py 184 -3.632823 7 C s
Vector 394 Occ=0.000000D+00 E= 4.367763D+00
MO Center= -1.1D+00, 8.8D-01, -5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.063388 5 C s 41 5.668443 2 C py
369 5.473317 12 C s 69 4.529431 3 C px
98 4.216309 4 C px 39 4.121795 2 C s
128 -4.037068 5 C py 68 -3.722332 3 C s
297 -3.475435 9 C dxy 155 -3.417389 6 C s
Vector 395 Occ=0.000000D+00 E= 4.387102D+00
MO Center= -7.2D-01, -4.3D-01, -5.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.292867 6 C px 370 8.722599 12 C px
186 -7.334532 7 C py 342 7.342460 11 C py
312 -5.960815 10 C px 39 5.725394 2 C s
340 -5.569172 11 C s 283 -5.483401 9 C px
311 4.005006 10 C s 128 3.885210 5 C py
Vector 396 Occ=0.000000D+00 E= 4.407871D+00
MO Center= -1.9D+00, -3.9D-01, -9.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.240631 12 C px 156 8.055459 6 C px
342 5.758650 11 C py 155 -5.427135 6 C s
126 4.638263 5 C s 371 4.543189 12 C py
186 -4.368405 7 C py 157 -4.074070 6 C py
312 -3.915806 10 C px 41 -3.223245 2 C py
Vector 397 Occ=0.000000D+00 E= 4.420367D+00
MO Center= -1.9D-01, 2.3D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.318732 12 C px 156 7.958678 6 C px
41 -5.483893 2 C py 128 5.310045 5 C py
218 4.720332 8 Br py 198 4.561420 7 C dxx
217 -3.909014 8 Br px 186 -3.625170 7 C py
98 -3.593415 4 C px 70 -2.915410 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452904D+00
MO Center= -3.4D-01, 6.0D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.556643 7 C s 218 5.645329 8 Br py
420 4.798638 16 H s 140 -4.751902 5 C dxx
39 -4.276278 2 C s 410 -4.151446 15 H s
450 -4.108576 19 H s 217 4.057586 8 Br px
354 3.897431 11 C dxx 180 -3.683614 7 C s
Vector 399 Occ=0.000000D+00 E= 4.463987D+00
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.643225 8 Br pz 216 21.220205 8 Br pz
255 -14.229366 8 Br fxxz 260 -14.267971 8 Br fyyz
262 -14.281590 8 Br fzzz 265 -10.021893 8 Br fxxz
270 -9.986323 8 Br fyyz 272 -9.969295 8 Br fzzz
222 -9.241622 8 Br pz 225 4.002284 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587593D+00
MO Center= -3.9D-01, -4.7D-01, -3.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.317550 8 Br py 215 7.694920 8 Br py
340 6.925429 11 C s 384 6.462500 12 C dxy
184 -6.282233 7 C s 170 6.064914 6 C dxy
217 -5.825332 8 Br px 357 -5.671733 11 C dyy
307 5.339553 10 C s 336 -5.277873 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606103D+00
MO Center= 1.4D+00, -5.9D-01, 3.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.686350 8 Br py 215 18.660691 8 Br py
259 -12.296784 8 Br fyyy 261 -12.283322 8 Br fyzz
254 -12.178987 8 Br fxxy 271 -9.378683 8 Br fyzz
269 -9.323775 8 Br fyyy 264 -9.124741 8 Br fxxy
221 -8.439537 8 Br py 184 4.761259 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632471D+00
MO Center= -4.9D-01, 5.9D-01, -3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.400121 8 Br py 215 8.267623 8 Br py
126 7.337367 5 C s 97 -6.509206 4 C s
39 -5.828149 2 C s 259 -5.557248 8 Br fyyy
254 -5.493639 8 Br fxxy 261 -5.418858 8 Br fyzz
170 5.059695 6 C dxy 383 -5.013021 12 C dxx
Vector 403 Occ=0.000000D+00 E= 4.640371D+00
MO Center= -5.1D-01, 1.2D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.347153 8 Br py 215 7.181634 8 Br py
39 5.604385 2 C s 169 -5.127075 6 C dxx
151 -4.927291 6 C s 155 4.934082 6 C s
254 -4.778286 8 Br fxxy 261 -4.731891 8 Br fyzz
259 -4.702472 8 Br fyyy 383 4.709601 12 C dxx
Vector 404 Occ=0.000000D+00 E= 4.706416D+00
MO Center= -5.6D-01, 1.0D+00, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.475960 6 C s 68 -6.045006 3 C s
384 -5.804872 12 C dxy 170 -5.288919 6 C dxy
97 5.158800 4 C s 56 -5.103273 2 C dyy
83 4.975332 3 C dxy 151 -4.900977 6 C s
143 4.473904 5 C dyy 383 4.367322 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.736154D+00
MO Center= -8.3D-01, 3.6D-01, -5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.681264 5 C s 170 3.424590 6 C dxy
68 3.402456 3 C s 209 -2.876847 8 Br s
218 2.822651 8 Br py 56 2.344842 2 C dyy
64 -2.354018 3 C s 143 -2.283662 5 C dyy
155 -2.159928 6 C s 39 -2.138503 2 C s
Vector 406 Occ=0.000000D+00 E= 4.808723D+00
MO Center= 1.3D-01, -8.5D-01, -1.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.473398 8 Br px 210 -9.979190 8 Br s
214 8.902516 8 Br px 282 8.622855 9 C s
369 -7.215320 12 C s 189 6.645016 7 C px
253 -6.159833 8 Br fxxx 258 -5.953223 8 Br fxzz
209 -5.828603 8 Br s 155 5.686152 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875721D+00
MO Center= -1.1D-01, 5.8D-01, -2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.770270 8 Br px 214 9.572639 8 Br px
210 -8.459261 8 Br s 253 -6.504693 8 Br fxxx
258 -6.231368 8 Br fxzz 256 -6.167753 8 Br fxyy
209 -5.112562 8 Br s 268 -5.006108 8 Br fxzz
189 4.969487 7 C px 266 -4.717970 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924005D+00
MO Center= -3.3D-01, -1.7D-01, -3.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.220672 8 Br px 210 -4.453437 8 Br s
214 3.317574 8 Br px 209 -3.085237 8 Br s
189 2.867292 7 C px 155 2.583975 6 C s
253 -2.532449 8 Br fxxx 258 -2.292140 8 Br fxzz
256 -2.173842 8 Br fxyy 184 -2.126561 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032440D+00
MO Center= 7.8D-01, -9.3D-01, 3.9D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.050893 8 Br px 214 21.772044 8 Br px
258 -13.513052 8 Br fxzz 256 -13.427597 8 Br fxyy
253 -13.181702 8 Br fxxx 209 11.829621 8 Br s
266 -11.621738 8 Br fxyy 268 -11.616732 8 Br fxzz
263 -10.956760 8 Br fxxx 220 -10.296970 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.032949D+00
MO Center= -2.9D+00, 1.0D+00, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.765500 8 Br px 214 8.570289 8 Br px
258 -5.318377 8 Br fxzz 256 -5.284099 8 Br fxyy
253 -5.192288 8 Br fxxx 209 4.650570 8 Br s
266 -4.577380 8 Br fxyy 268 -4.577520 8 Br fxzz
263 -4.313231 8 Br fxxx 220 -4.054407 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110135D+00
MO Center= -8.0D-01, 2.1D+00, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.468628 8 Br px 214 4.050664 8 Br px
256 -2.614611 8 Br fxyy 189 2.552366 7 C px
258 -2.454188 8 Br fxzz 155 2.402414 6 C s
253 -2.413946 8 Br fxxx 112 2.379459 4 C dxy
210 -2.316920 8 Br s 370 -2.211660 12 C px
Vector 412 Occ=0.000000D+00 E= 5.141954D+00
MO Center= -7.6D-01, -6.6D-01, -5.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.915272 8 Br px 214 10.314467 8 Br px
209 10.175295 8 Br s 258 -6.307661 8 Br fxzz
256 -6.246047 8 Br fxyy 253 -5.999786 8 Br fxxx
266 -5.748852 8 Br fxyy 268 -5.647402 8 Br fxzz
263 -5.591267 8 Br fxxx 220 -4.975702 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214193D+00
MO Center= 1.5D-01, 1.7D+00, -1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.935636 15 H s 140 -3.904265 5 C dxx
114 3.759111 4 C dyy 112 3.690354 4 C dxy
83 2.947779 3 C dxy 122 -2.864425 5 C s
93 2.677697 4 C s 420 2.520736 16 H s
157 2.473933 6 C py 369 -2.425842 12 C s
Vector 414 Occ=0.000000D+00 E= 5.225251D+00
MO Center= -1.1D+00, -5.1D-01, -7.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.607210 8 Br px 328 3.589530 10 C dyy
297 3.515302 9 C dxy 354 -3.516928 11 C dxx
430 3.092245 17 H s 307 2.952785 10 C s
440 -2.644751 18 H s 450 2.553795 19 H s
157 2.292248 6 C py 326 2.298298 10 C dxy
Vector 415 Occ=0.000000D+00 E= 5.229201D+00
MO Center= -7.1D-01, -5.6D-01, -5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.553570 8 Br px 209 6.712495 8 Br s
214 6.307671 8 Br px 256 -3.746164 8 Br fxyy
184 3.722573 7 C s 258 -3.710932 8 Br fxzz
440 -3.634961 18 H s 326 3.496492 10 C dxy
253 -3.471815 8 Br fxxx 266 -3.414268 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318561D+00
MO Center= -8.3D-01, 4.0D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.876430 12 C s 155 4.505440 6 C s
169 -4.196736 6 C dxx 383 4.134706 12 C dxx
152 3.106673 6 C px 54 -3.052463 2 C dxy
366 3.053628 12 C px 141 -2.937229 5 C dxy
172 2.908208 6 C dyy 282 2.893799 9 C s
Vector 417 Occ=0.000000D+00 E= 5.371163D+00
MO Center= -8.2D-01, 1.4D-01, -5.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.095281 6 C dxy 384 6.913775 12 C dxy
39 -4.996443 2 C s 126 4.350426 5 C s
184 -4.265898 7 C s 340 3.763455 11 C s
68 3.257619 3 C s 97 -3.104520 4 C s
182 2.816429 7 C py 338 -2.727611 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776663D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.349103 12 C py 369 4.695856 12 C s
39 -4.601336 2 C s 40 -4.501389 2 C px
340 4.361187 11 C s 68 3.773840 3 C s
384 3.374773 12 C dxy 155 -3.055761 6 C s
157 -2.968948 6 C py 170 2.624717 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.211521D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.171531 12 C px 155 -4.049455 6 C s
68 3.759113 3 C s 384 3.013718 12 C dxy
83 -2.919236 3 C dxy 56 2.696894 2 C dyy
369 2.611240 12 C s 156 2.590520 6 C px
41 -2.539053 2 C py 97 -2.268698 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880885D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.987978 1 O dyz 28 -1.215910 1 O dyz
57 0.544947 2 C dyz 84 0.286574 3 C dxz
398 0.258334 13 H pz 13 -0.246881 1 O pz
387 0.244992 12 C dyz 55 -0.198435 2 C dxz
86 0.163191 3 C dyz 385 -0.158291 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947229D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.002737 1 O dxz 26 -1.342432 1 O dxz
55 -0.785782 2 C dxz 13 -0.326632 1 O pz
385 0.309144 12 C dxz 387 0.302797 12 C dyz
86 -0.291934 3 C dyz 84 0.197715 3 C dxz
358 0.194208 11 C dyz 57 -0.169640 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279001D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.827279 1 O s 369 -3.262065 12 C s
54 2.788361 2 C dxy 12 2.355824 1 O py
390 -2.046657 13 H s 340 1.944693 11 C s
35 -1.841267 2 C s 386 1.834026 12 C dyy
365 1.636607 12 C s 155 1.481169 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400738D+00
MO Center= -3.6D+00, 1.4D+00, -1.3D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.695122 1 O s 68 -4.491057 3 C s
155 4.033468 6 C s 40 3.830611 2 C px
369 -3.164242 12 C s 35 -2.726037 2 C s
39 2.428200 2 C s 64 2.364109 3 C s
97 2.357638 4 C s 370 -2.314215 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506369D+00
MO Center= -3.7D+00, 1.4D+00, -1.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.421667 3 C s 11 -2.564072 1 O px
40 -2.442448 2 C px 41 -2.226787 2 C py
370 1.915183 12 C px 390 -1.918493 13 H s
44 -1.872567 2 C px 53 1.828986 2 C dxx
155 -1.604471 6 C s 14 -1.571573 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569616D+00
MO Center= -8.5D-01, 1.6D-01, -5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.663165 8 Br s 365 2.617952 12 C s
151 2.575244 6 C s 278 2.541593 9 C s
336 2.495329 11 C s 64 2.382888 3 C s
307 2.314722 10 C s 122 2.203944 5 C s
93 1.998953 4 C s 39 1.926563 2 C s
Vector 426 Occ=0.000000D+00 E= 8.624072D+00
MO Center= -8.6D-01, 5.1D-01, -5.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.426211 3 C s 93 3.068152 4 C s
278 -3.077994 9 C s 307 -2.818800 10 C s
39 2.458933 2 C s 97 2.213576 4 C s
122 2.179695 5 C s 336 -2.079265 11 C s
68 2.004540 3 C s 184 -2.002449 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678428D+00
MO Center= -8.1D-01, 3.3D-01, -4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.138709 2 C s 151 -2.889693 6 C s
184 -2.881827 7 C s 180 -2.734872 7 C s
35 2.678328 2 C s 122 -2.647761 5 C s
336 2.517625 11 C s 365 2.125245 12 C s
340 1.996692 11 C s 126 -1.823152 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734602D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.042065 12 C s 151 3.715780 6 C s
369 2.515573 12 C s 93 -2.441929 4 C s
278 -2.371487 9 C s 307 -2.320328 10 C s
155 2.108249 6 C s 64 -1.942387 3 C s
311 -1.859968 10 C s 382 -1.809131 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751827D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.836877 7 C s 122 -2.799198 5 C s
35 2.782902 2 C s 336 -2.744031 11 C s
39 2.125312 2 C s 184 2.067159 7 C s
278 2.027012 9 C s 97 -1.994838 4 C s
64 1.921636 3 C s 311 -1.882846 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911508D+00
MO Center= -8.9D-01, 5.3D-01, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.458613 2 C s 126 3.977326 5 C s
340 -3.673047 11 C s 184 -3.612009 7 C s
68 -3.146768 3 C s 122 2.726931 5 C s
282 2.614156 9 C s 35 2.494702 2 C s
336 -2.498937 11 C s 180 -2.058527 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926671D+00
MO Center= -8.3D-01, 2.7D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.596769 10 C s 369 -5.248825 12 C s
155 5.094909 6 C s 101 3.997461 4 C s
311 3.923480 10 C s 97 -3.799048 4 C s
130 3.667672 5 C s 282 -3.483888 9 C s
68 3.209777 3 C s 72 -2.719779 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969177D+00
MO Center= -8.5D-01, 1.1D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.341251 7 C s 39 4.599861 2 C s
340 4.345495 11 C s 126 3.680272 5 C s
282 -3.356444 9 C s 68 -3.331667 3 C s
155 -3.216886 6 C s 369 -3.101325 12 C s
336 2.347523 11 C s 180 2.098529 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998571D+00
MO Center= -7.7D-01, 3.2D-01, -5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.171178 4 C s 311 5.185422 10 C s
282 -4.915541 9 C s 68 -4.705743 3 C s
126 -3.085208 5 C s 340 -2.976720 11 C s
184 2.961864 7 C s 39 2.737032 2 C s
93 2.410694 4 C s 307 2.320195 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112391D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.081583 6 C s 369 -8.739235 12 C s
184 -6.555678 7 C s 126 -6.268036 5 C s
39 6.212159 2 C s 340 5.789519 11 C s
68 -5.623078 3 C s 97 5.471240 4 C s
311 -5.220217 10 C s 282 5.107719 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020144D+01
MO Center= 2.3D+00, -8.9D-01, 7.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.431643 8 Br s 206 38.813522 8 Br s
209 33.615258 8 Br s 208 -20.116388 8 Br s
241 -18.051323 8 Br dxx 244 -17.195869 8 Br dyy
246 -17.109927 8 Br dzz 238 -13.464978 8 Br dyy
240 -13.500684 8 Br dzz 235 -13.006172 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781476D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.577927 1 O s 10 7.060304 1 O s
18 -3.331565 1 O dxx 23 -3.330102 1 O dzz
21 -3.307613 1 O dyy 39 2.993016 2 C s
14 -2.905608 1 O s 27 -2.845612 1 O dyy
24 -2.827677 1 O dxx 29 -2.835544 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454077D+01
MO Center= -8.6D-01, 1.7D-01, -5.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.194274 7 C s 311 2.899149 10 C s
39 2.680376 2 C s 336 2.591853 11 C s
278 2.410384 9 C s 122 2.267847 5 C s
64 2.179668 3 C s 307 2.021471 10 C s
369 2.024413 12 C s 97 1.958315 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528758D+01
MO Center= -8.1D-01, 5.0D-01, -5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.703996 4 C s 93 3.348802 4 C s
307 -3.069046 10 C s 311 -3.044019 10 C s
64 2.997268 3 C s 278 -2.871641 9 C s
89 -2.445624 4 C s 303 2.181399 10 C s
68 2.049617 3 C s 122 2.017486 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584592D+01
MO Center= -1.1D+00, 2.5D-01, -6.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.461200 12 C s 282 5.351343 9 C s
39 -4.990644 2 C s 340 -4.188252 11 C s
315 4.078669 10 C s 97 3.975572 4 C s
278 2.890507 9 C s 155 -2.718796 6 C s
101 -2.695988 4 C s 130 -2.685653 5 C s
Vector 440 Occ=0.000000D+00 E= 3.587811D+01
MO Center= -5.5D-01, 8.5D-01, -4.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.729730 5 C s 155 5.477821 6 C s
68 5.427956 3 C s 184 -5.091911 7 C s
39 -3.636487 2 C s 311 3.466447 10 C s
122 -3.057514 5 C s 101 2.836456 4 C s
315 -2.799757 10 C s 118 2.750822 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596368D+01
MO Center= -9.1D-01, 2.3D-01, -5.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.757100 9 C s 311 -4.571009 10 C s
68 4.544728 3 C s 97 -3.783229 4 C s
64 3.079511 3 C s 278 2.910747 9 C s
307 -2.915170 10 C s 93 -2.514354 4 C s
60 -2.445340 3 C s 274 -2.343133 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618185D+01
MO Center= -1.2D+00, -3.8D-02, -6.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.234254 11 C s 336 3.898063 11 C s
97 3.878466 4 C s 126 -3.890448 5 C s
311 -3.823195 10 C s 315 3.829195 10 C s
332 -2.917408 11 C s 101 -2.557830 4 C s
122 -2.521419 5 C s 184 2.519071 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628650D+01
MO Center= -1.0D+00, 5.5D-01, -5.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.588123 7 C s 39 4.332681 2 C s
151 -4.004357 6 C s 35 3.732395 2 C s
365 3.346600 12 C s 282 2.988373 9 C s
31 -2.640240 2 C s 147 2.417685 6 C s
315 2.352378 10 C s 361 -2.160593 12 C s
Vector 444 Occ=0.000000D+00 E= 3.647964D+01
MO Center= -7.7D-01, 2.6D-01, -4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.449939 12 C s 151 4.364365 6 C s
147 -2.755306 6 C s 361 -2.729803 12 C s
369 2.419808 12 C s 278 -2.259320 9 C s
169 -2.186377 6 C dxx 93 -2.056777 4 C s
155 2.066834 6 C s 383 -1.979988 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666393D+01
MO Center= -1.7D-01, -1.4D-01, -2.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.814153 7 C s 371 3.773019 12 C py
157 -3.661408 6 C py 198 -3.516460 7 C dxx
176 -3.449172 7 C s 122 -3.413090 5 C s
184 3.246369 7 C s 170 2.992950 6 C dxy
336 -2.766923 11 C s 35 2.626446 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708634D+01
MO Center= -9.3D-01, 4.7D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.481229 2 C s 184 -5.356174 7 C s
369 -4.992524 12 C s 155 4.919157 6 C s
340 4.394807 11 C s 126 -3.690916 5 C s
282 3.431647 9 C s 35 3.295722 2 C s
68 -3.303635 3 C s 311 -3.269111 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777231D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.266572 1 O s 6 5.239498 1 O s
2 -4.393678 1 O s 39 3.350615 2 C s
14 -3.181195 1 O s 1 2.724618 1 O s
24 -2.654935 1 O dxx 27 -2.647168 1 O dyy
68 -2.656307 3 C s 29 -2.625317 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823202D+01
MO Center= 2.5D+00, -9.2D-01, 8.3D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036034 8 Br s 229 -16.000774 8 Br dxx
232 -15.994979 8 Br dyy 234 -15.994731 8 Br dzz
205 15.446769 8 Br s 208 13.258472 8 Br s
207 5.781020 8 Br s 238 -4.162576 8 Br dyy
240 -4.164103 8 Br dzz 235 -4.125797 8 Br dxx
center of mass
--------------
x = 0.28886879 y = -0.08584713 z = -0.01899024
moments of inertia (a.u.)
------------------
1869.423519971975 1098.107831251767 -128.923490593795
1098.107831251767 3434.558872247861 35.026001247777
-128.923490593795 35.026001247777 5294.126480551941
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.799692 -0.487083 -0.487083 0.174474
1 0 1 0 0.604018 -1.200362 -1.200362 3.004742
1 0 0 1 -0.023169 1.663200 1.663200 -3.349568
2 2 0 0 -56.992520 -868.760462 -868.760462 1680.528405
2 1 1 0 -3.416069 258.608582 258.608582 -520.633233
2 1 0 1 0.194325 -31.282213 -31.282213 62.758751
2 0 2 0 -50.623058 -532.651236 -532.651236 1014.679414
2 0 1 1 -0.021097 7.983327 7.983327 -15.987752
2 0 0 2 -64.569827 -33.531208 -33.531208 2.492590
Line search:
step= 1.00 grad=-1.0D-05 hess= 2.1D-06 energy= -3034.885423 mode=downhill
new step= 2.47 predicted energy= -3034.885427
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62487131 1.38863170 -0.14116582
2 C 6.0000 -2.26259415 1.49890981 -0.09382318
3 C 6.0000 -1.61846049 2.71098196 -0.06957676
4 C 6.0000 -0.21214411 2.75880737 -0.02126606
5 C 6.0000 0.53525538 1.61100504 0.00155619
6 C 6.0000 -0.10070418 0.34565157 -0.02336447
7 C 6.0000 0.59496284 -0.89295917 -0.00432082
8 Br 35.0000 2.51341892 -0.92578264 0.06956546
9 C 6.0000 -0.05611840 -2.09753057 -0.03655884
10 C 6.0000 -1.46327687 -2.13458937 -0.08834328
11 C 6.0000 -2.18805578 -0.97194707 -0.10593730
12 C 6.0000 -1.53014985 0.27895622 -0.07381545
13 H 1.0000 -4.01630000 2.26687015 -0.13757746
14 H 1.0000 -2.19091758 3.63037220 -0.08722246
15 H 1.0000 0.27864923 3.72164740 -0.00325486
16 H 1.0000 1.61127378 1.65991886 0.03897470
17 H 1.0000 0.50784815 -3.01779047 -0.02112029
18 H 1.0000 -1.96313854 -3.09242770 -0.11400234
19 H 1.0000 -3.26580050 -0.99296167 -0.14347086
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 902.6805657765
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2354459008 2.8837310005 -4.2611600646
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41012E-07
Largest S eigenvalue : 9.83210E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.89D-07 7.96D-07 1.84D-06 2.27D-06 3.30D-06 7.98D-06
8.39D-06 9.83D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 15437.0
Time prior to 1st pass: 15437.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8853818012 -3.94D+03 4.72D-05 3.34D-04 15621.3
d= 0,ls=0.0,diis 2 -3034.8854248330 -4.30D-05 7.55D-06 4.96D-06 15804.9
d= 0,ls=0.0,diis 3 -3034.8854238536 9.79D-07 4.62D-06 1.44D-05 15985.5
Total DFT energy = -3034.885423853621
One electron energy = -6000.018139644792
Coulomb energy = 2219.350595957491
Exchange-Corr. energy = -156.898445942856
Nuclear repulsion energy = 902.680565776536
Numeric. integr. density = 110.000011096245
Total iterative time = 548.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828846D+02
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251642D+01
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973490 8 Br s 206 -0.051408 8 Br s
209 -0.047499 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025847 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633370D+01
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998658 8 Br px 212 -0.047857 8 Br py
213 0.039102 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633025D+01
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999342 8 Br pz 211 -0.039476 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633009D+01
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999079 8 Br py 211 0.047515 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917658D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040247 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025488D+01
MO Center= -2.3D+00, 1.5D+00, -9.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452606 2 C s
39 0.045861 2 C s 35 0.039339 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023897D+01
MO Center= 5.9D-01, -8.9D-01, -4.3D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565287 7 C s 176 0.452529 7 C s
184 0.044146 7 C s 180 0.036598 7 C s
198 -0.029219 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020691D+01
MO Center= -1.0D-01, 3.5D-01, -2.3D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564788 6 C s 147 0.452091 6 C s
151 0.043562 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020122D+01
MO Center= -1.5D+00, 2.8D-01, -7.4D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564714 12 C s 361 0.452026 12 C s
365 0.042956 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019315D+01
MO Center= -6.2D-02, -2.1D+00, -3.7D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.563990 9 C s 274 0.451784 9 C s
282 0.041764 9 C s 278 0.039572 9 C s
302 0.036033 10 C s 303 0.028957 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019026D+01
MO Center= -2.2D-01, 2.8D+00, -2.2D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562182 4 C s 89 0.450414 4 C s
59 0.054874 3 C s 97 0.047280 4 C s
60 0.044050 3 C s 93 0.036420 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018918D+01
MO Center= -1.5D+00, -2.1D+00, -8.9D-02, r^2= 9.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.554766 10 C s 303 0.444463 10 C s
331 0.101679 11 C s 332 0.081530 11 C s
311 0.050820 10 C s 307 0.036154 10 C s
273 -0.035825 9 C s 274 -0.028587 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018761D+01
MO Center= -1.6D+00, 2.7D+00, -6.9D-02, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562421 3 C s 60 0.450472 3 C s
88 -0.054918 4 C s 89 -0.043910 4 C s
68 0.042016 3 C s 64 0.040659 3 C s
155 0.026942 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018726D+01
MO Center= -2.2D+00, -1.0D+00, -1.1D-01, r^2= 9.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.555801 11 C s 332 0.445120 11 C s
302 -0.101711 10 C s 303 -0.081392 10 C s
336 0.040999 11 C s 340 0.035321 11 C s
184 0.028338 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017984D+01
MO Center= 5.3D-01, 1.6D+00, 1.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564858 5 C s 118 0.452345 5 C s
122 0.043237 5 C s 126 0.031050 5 C s
184 0.030341 7 C s 39 0.029767 2 C s
157 0.028705 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701153D+00
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943133 8 Br s 208 0.063567 8 Br s
209 -0.025625 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530007D+00
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.028854 8 Br px 217 0.108244 8 Br px
210 -0.052937 8 Br s 215 -0.047517 8 Br py
189 0.044429 7 C px 216 0.039965 8 Br pz
256 -0.038444 8 Br fxyy 258 -0.038521 8 Br fxzz
253 -0.036265 8 Br fxxx 223 0.033935 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518857D+00
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006691 8 Br pz 219 0.065265 8 Br pz
214 -0.039481 8 Br px 222 0.035991 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.518458D+00
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013093 8 Br py 218 0.077331 8 Br py
214 0.046512 8 Br px 221 0.032184 8 Br py
259 -0.028165 8 Br fyyy 261 -0.028122 8 Br fyzz
254 -0.026688 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.644971D+00
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.961277 8 Br dxx 234 -0.494353 8 Br dzz
232 -0.467361 8 Br dyy 230 -0.123165 8 Br dxy
231 0.113156 8 Br dxz 235 0.082730 8 Br dxx
240 -0.044909 8 Br dzz 238 -0.042605 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641804D+00
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.667697 8 Br dxz 237 0.144169 8 Br dxz
233 -0.077340 8 Br dyz 229 -0.065412 8 Br dxx
234 0.064833 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.641508D+00
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.666814 8 Br dxy 236 0.144535 8 Br dxy
232 -0.074430 8 Br dyy 229 0.071217 8 Br dxx
233 0.064126 8 Br dyz
Vector 24 Occ=2.000000D+00 E=-2.632584D+00
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.843202 8 Br dyy 234 -0.828551 8 Br dzz
230 0.080104 8 Br dxy 238 0.072093 8 Br dyy
240 -0.070682 8 Br dzz 231 0.061907 8 Br dxz
233 -0.028152 8 Br dyz
Vector 25 Occ=2.000000D+00 E=-2.632582D+00
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.672011 8 Br dyz 239 0.142644 8 Br dyz
231 0.077788 8 Br dxz 230 -0.063466 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.082473D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506217 1 O s 10 0.357660 1 O s
2 -0.172249 1 O s 35 0.138958 2 C s
39 0.126414 2 C s 1 -0.111629 1 O s
155 0.101861 6 C s 40 0.088446 2 C px
389 0.088461 13 H s 68 -0.083145 3 C s
Vector 27 Occ=2.000000D+00 E=-8.952551D-01
MO Center= -5.5D-01, -4.1D-02, -4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236504 6 C s 365 0.206172 12 C s
180 0.199168 7 C s 278 0.153901 9 C s
336 0.141281 11 C s 122 0.133691 5 C s
307 0.130885 10 C s 207 0.113363 8 Br s
35 0.103567 2 C s 93 0.103665 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438241D-01
MO Center= -4.9D-01, 6.3D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.209989 4 C s 64 0.208158 3 C s
278 -0.184004 9 C s 180 -0.177179 7 C s
207 -0.170137 8 Br s 35 0.164253 2 C s
122 0.146594 5 C s 307 -0.135072 10 C s
209 -0.121667 8 Br s 68 0.087718 3 C s
Vector 29 Occ=2.000000D+00 E=-8.140455D-01
MO Center= 1.0D-01, -6.4D-01, -2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.359820 8 Br s 209 0.258996 8 Br s
336 -0.229231 11 C s 307 -0.175302 10 C s
365 -0.161541 12 C s 180 0.149604 7 C s
208 0.135077 8 Br s 122 0.125798 5 C s
340 -0.086013 11 C s 332 0.085097 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625433D-01
MO Center= -8.4D-01, 1.9D-01, -5.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227224 12 C s 278 -0.221537 9 C s
93 -0.205992 4 C s 307 -0.203000 10 C s
64 -0.179450 3 C s 151 0.158144 6 C s
207 0.108367 8 Br s 282 -0.085337 9 C s
361 -0.084351 12 C s 274 0.082634 9 C s
Vector 31 Occ=2.000000D+00 E=-7.602344D-01
MO Center= -1.4D-01, 7.7D-01, -2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.321687 8 Br s 35 0.224501 2 C s
122 -0.219510 5 C s 209 0.220594 8 Br s
151 -0.212982 6 C s 64 0.177113 3 C s
208 0.126599 8 Br s 6 -0.103965 1 O s
126 -0.084818 5 C s 118 0.081178 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223854D-01
MO Center= -3.9D-01, -2.1D-01, -3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265772 8 Br s 336 0.231983 11 C s
209 0.190128 8 Br s 180 -0.178110 7 C s
278 -0.168491 9 C s 122 0.157722 5 C s
35 -0.145986 2 C s 93 0.138437 4 C s
307 0.130342 10 C s 208 0.104853 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.528246D-01
MO Center= -1.3D+00, 7.6D-01, -6.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211367 3 C s 278 -0.187419 9 C s
122 -0.158055 5 C s 35 -0.146800 2 C s
68 0.125856 3 C s 151 0.119022 6 C s
7 -0.113473 1 O px 37 0.111289 2 C py
336 0.109109 11 C s 8 0.094806 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359566D-01
MO Center= -8.3D-01, 3.5D-01, -5.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233163 4 C s 307 -0.230760 10 C s
35 -0.121815 2 C s 180 0.116945 7 C s
151 -0.114467 6 C s 365 0.113479 12 C s
122 -0.108324 5 C s 338 0.096736 11 C py
124 0.095053 5 C py 336 0.091393 11 C s
Vector 35 Occ=2.000000D+00 E=-6.062448D-01
MO Center= -1.4D+00, 3.7D-01, -6.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184009 7 C s 365 -0.182679 12 C s
7 0.170791 1 O px 207 -0.136978 8 Br s
152 0.135129 6 C px 336 0.132430 11 C s
11 0.127673 1 O px 3 0.116936 1 O px
36 -0.110063 2 C px 278 -0.097004 9 C s
Vector 36 Occ=2.000000D+00 E=-5.594547D-01
MO Center= -1.2D+00, 5.3D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162689 11 C s 122 0.148214 5 C s
307 -0.136961 10 C s 93 -0.127178 4 C s
7 -0.120854 1 O px 8 0.110982 1 O py
182 -0.109420 7 C py 151 -0.107316 6 C s
279 0.104868 9 C px 390 0.093784 13 H s
Vector 37 Occ=2.000000D+00 E=-5.262432D-01
MO Center= -1.1D+00, 1.9D-01, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123580 11 C px 65 0.117098 3 C px
367 0.113611 12 C py 94 -0.101743 4 C px
450 0.102236 19 H s 308 -0.097519 10 C px
180 0.096389 7 C s 207 -0.089446 8 Br s
333 -0.089583 11 C px 420 -0.089644 16 H s
Vector 38 Occ=2.000000D+00 E=-5.200898D-01
MO Center= -9.3D-01, 5.7D-01, -5.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153613 3 C py 280 -0.135552 9 C py
400 0.134515 14 H s 35 -0.127321 2 C s
124 -0.120177 5 C py 180 -0.120249 7 C s
338 0.111439 11 C py 62 0.110291 3 C py
430 0.110771 17 H s 64 0.107710 3 C s
Vector 39 Occ=2.000000D+00 E=-4.925972D-01
MO Center= -7.6D-01, 7.2D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140333 5 C px 7 -0.119070 1 O px
36 0.113081 2 C px 153 -0.113204 6 C py
309 -0.105678 10 C py 95 0.101206 4 C py
119 0.100900 5 C px 182 0.101069 7 C py
420 0.098457 16 H s 366 -0.097048 12 C px
Vector 40 Occ=2.000000D+00 E=-4.689387D-01
MO Center= -1.1D+00, 1.1D-01, -6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.139818 9 C px 308 -0.134461 10 C px
366 0.132730 12 C px 94 0.125764 4 C px
152 -0.125114 6 C px 65 -0.105161 3 C px
7 0.104478 1 O px 275 0.097778 9 C px
430 0.094280 17 H s 304 -0.093573 10 C px
Vector 41 Occ=2.000000D+00 E=-4.485011D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156296 7 C py 66 -0.139432 3 C py
280 -0.138388 9 C py 367 -0.120878 12 C py
37 0.115848 2 C py 338 0.113234 11 C py
178 0.111736 7 C py 400 -0.109970 14 H s
62 -0.098788 3 C py 276 -0.098026 9 C py
Vector 42 Occ=2.000000D+00 E=-4.362067D-01
MO Center= -2.1D+00, 1.1D+00, -9.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.240056 1 O pz 13 0.209625 1 O pz
38 0.195125 2 C pz 5 0.164087 1 O pz
368 0.135988 12 C pz 34 0.126777 2 C pz
42 0.107856 2 C pz 67 0.101671 3 C pz
154 0.100872 6 C pz 364 0.086073 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.284141D-01
MO Center= -5.6D-01, -4.9D-01, -4.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191769 11 C px 181 0.174399 7 C px
220 -0.171351 8 Br px 217 -0.156896 8 Br px
450 -0.136969 19 H s 333 0.133240 11 C px
177 0.115665 7 C px 449 -0.115125 19 H s
184 0.106215 7 C s 207 -0.104205 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.219138D-01
MO Center= -8.8D-01, 8.1D-01, -5.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196419 4 C py 309 0.160181 10 C py
124 -0.154500 5 C py 91 0.138478 4 C py
410 0.121690 15 H s 99 0.118877 4 C py
305 0.112391 10 C py 120 -0.110728 5 C py
338 -0.107760 11 C py 409 0.107508 15 H s
Vector 45 Occ=2.000000D+00 E=-4.067599D-01
MO Center= -1.3D+00, 3.3D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181583 1 O py 10 -0.161537 1 O s
12 0.143791 1 O py 123 -0.140401 5 C px
4 0.127573 1 O py 6 -0.124145 1 O s
280 0.120865 9 C py 430 -0.113145 17 H s
366 -0.099695 12 C px 420 -0.099975 16 H s
Vector 46 Occ=2.000000D+00 E=-3.928560D-01
MO Center= -9.8D-01, -1.0D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220092 1 O pz 13 0.194236 1 O pz
183 -0.175579 7 C pz 5 0.150388 1 O pz
154 -0.142656 6 C pz 281 -0.132243 9 C pz
179 -0.112454 7 C pz 187 -0.111862 7 C pz
219 -0.100949 8 Br pz 310 -0.098518 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.875956D-01
MO Center= -7.9D-01, 7.5D-01, -4.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.172283 4 C px 65 0.166294 3 C px
8 0.142087 1 O py 90 -0.119485 4 C px
12 0.118709 1 O py 61 0.117654 3 C px
123 0.115174 5 C px 220 0.113358 8 Br px
181 -0.108385 7 C px 7 0.107016 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596685D-01
MO Center= -7.7D-01, 2.8D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.166597 2 C py 41 0.126410 2 C py
153 0.124589 6 C py 182 -0.122812 7 C py
338 0.122854 11 C py 367 -0.120320 12 C py
95 0.118895 4 C py 33 0.115452 2 C py
66 -0.112552 3 C py 124 -0.112245 5 C py
Vector 49 Occ=2.000000D+00 E=-3.510647D-01
MO Center= -5.6D-01, -1.2D-02, -4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.149042 6 C px 220 0.135521 8 Br px
366 -0.135985 12 C px 337 0.125368 11 C px
217 0.122832 8 Br px 279 0.107203 9 C px
148 0.105666 6 C px 308 -0.104184 10 C px
450 -0.101806 19 H s 362 -0.095643 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392334D-01
MO Center= -7.5D-01, 1.1D+00, -4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192083 4 C pz 9 -0.166781 1 O pz
125 0.163090 5 C pz 13 -0.153451 1 O pz
67 0.141334 3 C pz 100 0.140003 4 C pz
92 0.124844 4 C pz 129 0.116337 5 C pz
281 -0.115615 9 C pz 5 -0.114362 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.214749D-01
MO Center= 3.0D-01, -8.1D-01, -1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297150 8 Br pz 222 0.228288 8 Br pz
339 -0.172468 11 C pz 225 0.167826 8 Br pz
310 -0.137351 10 C pz 343 -0.128505 11 C pz
368 -0.121518 12 C pz 335 -0.113068 11 C pz
183 0.103960 7 C pz 314 -0.104136 10 C pz
Vector 52 Occ=2.000000D+00 E=-2.927153D-01
MO Center= 2.3D+00, -8.7D-01, 6.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417260 8 Br py 221 0.342397 8 Br py
224 0.269783 8 Br py 215 -0.094880 8 Br py
186 -0.076217 7 C py 199 0.060924 7 C dxy
264 0.060556 8 Br fxxy 279 0.058819 9 C px
123 -0.058198 5 C px 269 0.058227 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.663210D-01
MO Center= -4.1D-02, 2.6D-01, -2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.258130 8 Br pz 222 0.197321 8 Br pz
225 0.178138 8 Br pz 154 -0.170648 6 C pz
67 0.148966 3 C pz 9 -0.143729 1 O pz
13 -0.136470 1 O pz 158 -0.127327 6 C pz
71 0.123126 3 C pz 183 -0.115904 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639951D-01
MO Center= -7.0D-01, -9.7D-03, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.208297 12 C pz 281 0.192059 9 C pz
372 -0.162878 12 C pz 285 0.160573 9 C pz
96 0.149968 4 C pz 310 0.138272 10 C pz
364 -0.136005 12 C pz 154 -0.129480 6 C pz
277 0.126988 9 C pz 67 0.123202 3 C pz
Vector 55 Occ=2.000000D+00 E=-2.199772D-01
MO Center= -8.1D-01, 5.7D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180743 5 C pz 129 0.166893 5 C pz
38 -0.163782 2 C pz 183 -0.153464 7 C pz
42 -0.149975 2 C pz 339 0.141060 11 C pz
13 0.139247 1 O pz 9 0.137509 1 O pz
67 -0.133758 3 C pz 71 -0.129482 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.737114D-02
MO Center= -8.2D-01, 3.9D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.340311 7 C pz 347 0.310986 11 C pz
187 0.262186 7 C pz 343 0.246998 11 C pz
42 -0.243517 2 C pz 289 -0.210057 9 C pz
183 0.202316 7 C pz 129 -0.193857 5 C pz
339 0.188383 11 C pz 133 -0.186589 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.463034D-02
MO Center= -8.2D-01, 3.3D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418728 12 C pz 162 -0.379685 6 C pz
104 0.356213 4 C pz 75 -0.345343 3 C pz
318 -0.318472 10 C pz 289 0.295494 9 C pz
100 0.256030 4 C pz 314 -0.253042 10 C pz
158 -0.249335 6 C pz 372 0.243491 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.011135D-02
MO Center= -2.7D+00, 1.9D+00, -9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.646869 14 H s 74 -1.106114 3 C py
392 0.991190 13 H s 452 0.757714 19 H s
44 0.724077 2 C px 159 -0.699939 6 C s
160 0.692893 6 C px 374 -0.617642 12 C px
344 -0.606845 11 C s 188 -0.574898 7 C s
Vector 59 Occ=0.000000D+00 E=-1.404252D-02
MO Center= 1.1D+00, 2.1D-01, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.694103 8 Br s 402 -1.145793 14 H s
189 -1.084062 7 C px 226 -0.832795 8 Br px
422 -0.783151 16 H s 161 0.742750 6 C py
74 0.707897 3 C py 188 -0.640994 7 C s
375 0.603359 12 C py 442 0.578068 18 H s
Vector 60 Occ=0.000000D+00 E=-1.018420D-04
MO Center= -1.3D-01, -2.0D+00, -4.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.546880 7 C px 210 -3.044652 8 Br s
315 -2.473228 10 C s 442 2.400498 18 H s
432 2.165511 17 H s 287 -2.030329 9 C px
317 1.717141 10 C py 422 1.664831 16 H s
72 -1.490880 3 C s 131 -1.288317 5 C px
Vector 61 Occ=0.000000D+00 E= 4.088846D-03
MO Center= -9.3D-01, 2.7D+00, -4.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.075124 15 H s 103 -1.888990 4 C py
402 1.460415 14 H s 452 -1.360762 19 H s
44 -1.315855 2 C px 375 -1.315566 12 C py
102 -1.307937 4 C px 442 -1.231795 18 H s
392 -1.007874 13 H s 161 -0.945034 6 C py
Vector 62 Occ=0.000000D+00 E= 1.574501D-02
MO Center= -6.6D-01, 5.7D-01, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.753110 6 C pz 133 0.749022 5 C pz
191 0.635393 7 C pz 46 0.360416 2 C pz
42 0.344970 2 C pz 347 0.340415 11 C pz
104 -0.325356 4 C pz 289 -0.310952 9 C pz
129 0.281702 5 C pz 158 -0.250098 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.117919D-02
MO Center= -7.2D-01, -1.6D+00, -5.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.819645 17 H s 288 2.866108 9 C py
442 -2.736245 18 H s 210 -2.456493 8 Br s
287 -2.300797 9 C px 452 -2.220422 19 H s
412 -2.126850 15 H s 189 2.098241 7 C px
317 -2.104530 10 C py 101 1.927109 4 C s
Vector 64 Occ=0.000000D+00 E= 2.425404D-02
MO Center= -6.2D-01, 9.0D-01, -3.9D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.737940 16 H s 402 -3.681101 14 H s
131 -3.391029 5 C px 345 3.341964 11 C px
452 3.286725 19 H s 374 -2.279032 12 C px
74 2.184455 3 C py 432 -1.870286 17 H s
442 -1.856866 18 H s 73 -1.846169 3 C px
Vector 65 Occ=0.000000D+00 E= 4.064363D-02
MO Center= -5.8D-01, 1.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.637985 14 H s 74 -2.660079 3 C py
101 2.391848 4 C s 210 2.300209 8 Br s
412 -1.845220 15 H s 392 -1.754991 13 H s
442 -1.416624 18 H s 345 1.392158 11 C px
44 -1.370667 2 C px 130 1.335845 5 C s
Vector 66 Occ=0.000000D+00 E= 4.233702D-02
MO Center= 2.4D-01, -2.9D-01, 5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.696308 12 C pz 162 -1.349325 6 C pz
191 1.213688 7 C pz 347 -1.084699 11 C pz
228 -0.998219 8 Br pz 46 -0.882333 2 C pz
289 -0.882495 9 C pz 219 0.525077 8 Br pz
225 0.465729 8 Br pz 318 0.420136 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.839791D-02
MO Center= -4.5D-01, -1.2D+00, -4.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.929174 19 H s 210 4.761214 8 Br s
442 4.410335 18 H s 189 -3.330587 7 C px
345 -3.221400 11 C px 130 -3.143172 5 C s
317 3.050653 10 C py 422 3.038649 16 H s
131 -2.889555 5 C px 315 2.678320 10 C s
Vector 68 Occ=0.000000D+00 E= 5.181927D-02
MO Center= 5.0D-01, 7.6D-01, 7.6D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.276128 15 H s 210 4.720221 8 Br s
402 -4.411842 14 H s 189 -4.270990 7 C px
432 3.862496 17 H s 103 -3.664871 4 C py
422 -3.492195 16 H s 442 -2.580427 18 H s
74 2.539939 3 C py 131 2.054328 5 C px
Vector 69 Occ=0.000000D+00 E= 6.320359D-02
MO Center= -9.6D-02, 6.2D-01, -3.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.719291 12 C pz 228 1.243231 8 Br pz
347 -1.233049 11 C pz 46 -0.955324 2 C pz
75 -0.795582 3 C pz 318 0.738232 10 C pz
191 -0.727746 7 C pz 104 0.535337 4 C pz
219 -0.485831 8 Br pz 225 -0.472476 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.658771D-02
MO Center= -6.9D-01, 1.4D-01, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.440068 10 C pz 104 1.415242 4 C pz
289 -1.325746 9 C pz 191 1.308942 7 C pz
46 1.193858 2 C pz 75 -1.168605 3 C pz
376 -0.478480 12 C pz 228 -0.442888 8 Br pz
162 -0.433261 6 C pz 133 -0.335185 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.911901D-02
MO Center= -7.6D-01, 4.2D-01, -3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.265303 6 C pz 376 -4.061763 12 C pz
191 -2.682547 7 C pz 46 2.549695 2 C pz
133 -1.852590 5 C pz 347 1.674764 11 C pz
75 -1.663743 3 C pz 289 1.579950 9 C pz
104 0.443316 4 C pz 225 0.413187 8 Br pz
Vector 72 Occ=0.000000D+00 E= 7.313557D-02
MO Center= -1.6D-02, 3.3D-01, -2.8D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.271986 8 Br s 189 -5.765772 7 C px
44 4.276481 2 C px 188 -4.242662 7 C s
102 3.355662 4 C px 412 -3.005977 15 H s
373 -2.936462 12 C s 315 2.911326 10 C s
226 -2.754301 8 Br px 130 -2.624204 5 C s
Vector 73 Occ=0.000000D+00 E= 7.834408D-02
MO Center= 9.5D-02, -2.3D-01, -9.8D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.009171 7 C px 315 -5.021041 10 C s
442 4.546210 18 H s 402 -4.036461 14 H s
317 3.777124 10 C py 412 3.727699 15 H s
188 3.474230 7 C s 287 -3.350481 9 C px
74 2.899928 3 C py 373 2.798176 12 C s
Vector 74 Occ=0.000000D+00 E= 8.635904D-02
MO Center= -4.7D-01, 6.6D-01, -2.4D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.401310 10 C s 101 -6.547268 4 C s
210 -6.505072 8 Br s 189 5.818646 7 C px
73 5.040527 3 C px 344 4.358559 11 C s
130 -4.129572 5 C s 422 -3.761085 16 H s
316 2.397116 10 C px 72 2.323052 3 C s
Vector 75 Occ=0.000000D+00 E= 9.055506D-02
MO Center= -2.0D+00, 1.6D+00, -7.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.476859 7 C px 160 -5.437532 6 C px
44 -5.364904 2 C px 374 4.913740 12 C px
210 -4.773780 8 Br s 402 -4.282916 14 H s
74 4.167438 3 C py 161 3.651985 6 C py
422 -3.244764 16 H s 344 3.119639 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003688D-01
MO Center= 2.7D-01, -1.7D-01, -1.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.923093 10 C s 210 -7.920053 8 Br s
130 -7.067444 5 C s 101 -6.491297 4 C s
102 5.001908 4 C px 422 4.830176 16 H s
412 -4.198088 15 H s 344 4.158648 11 C s
373 -3.948398 12 C s 72 3.661803 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041220D-01
MO Center= -3.5D-01, -8.0D-01, -4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.875957 12 C pz 162 3.587304 6 C pz
46 2.833450 2 C pz 133 -2.066749 5 C pz
347 2.075848 11 C pz 191 -1.556231 7 C pz
75 -1.532100 3 C pz 228 1.101384 8 Br pz
318 -1.089711 10 C pz 104 0.933070 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089734D-01
MO Center= -9.0D-01, 4.0D+00, -4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.562333 15 H s 402 5.755587 14 H s
103 -5.463743 4 C py 74 -4.285087 3 C py
375 -4.104622 12 C py 161 -3.780962 6 C py
102 -3.431437 4 C px 315 -3.147323 10 C s
72 -2.981134 3 C s 44 -2.959907 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111548D-01
MO Center= -1.4D+00, -3.1D+00, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.582355 10 C s 189 8.789622 7 C px
317 7.093320 10 C py 442 7.032556 18 H s
287 -6.835811 9 C px 210 -5.964549 8 Br s
72 -5.218149 3 C s 432 4.820713 17 H s
344 -4.151225 11 C s 346 -3.509472 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114920D-01
MO Center= -2.1D-01, 7.5D-01, -4.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.334269 6 C pz 191 -2.266017 7 C pz
133 -1.965377 5 C pz 289 1.698109 9 C pz
315 -1.671068 10 C s 376 -1.373133 12 C pz
189 1.222787 7 C px 75 1.167042 3 C pz
287 -1.138235 9 C px 72 -0.913788 3 C s
Vector 81 Occ=0.000000D+00 E= 1.155746D-01
MO Center= -2.7D-01, 9.6D-02, -2.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.069895 10 C s 101 -14.425963 4 C s
130 -11.279980 5 C s 73 11.123502 3 C px
287 9.123337 9 C px 72 8.982818 3 C s
344 8.031804 11 C s 210 7.819828 8 Br s
188 -7.688229 7 C s 373 -6.980086 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245354D-01
MO Center= -7.6D-01, 2.5D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.888804 12 C pz 104 1.765313 4 C pz
347 1.491605 11 C pz 191 -1.280661 7 C pz
133 -0.777321 5 C pz 75 -0.685821 3 C pz
162 0.660950 6 C pz 228 0.476820 8 Br pz
318 0.341789 10 C pz 100 -0.301839 4 C pz
Vector 83 Occ=0.000000D+00 E= 1.302471D-01
MO Center= -1.6D+00, -1.6D+00, -9.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.144677 17 H s 288 9.304275 9 C py
345 -9.170933 11 C px 452 -8.784208 19 H s
103 5.187281 4 C py 161 4.875034 6 C py
287 -4.326071 9 C px 131 4.069529 5 C px
130 3.530795 5 C s 412 -3.527886 15 H s
Vector 84 Occ=0.000000D+00 E= 1.323219D-01
MO Center= -6.4D-01, 4.6D-01, -5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.605920 4 C pz 75 -3.076320 3 C pz
318 -3.070604 10 C pz 162 3.024836 6 C pz
133 -2.890270 5 C pz 289 2.370286 9 C pz
376 -2.197664 12 C pz 347 2.145866 11 C pz
46 1.787440 2 C pz 191 -1.508906 7 C pz
Vector 85 Occ=0.000000D+00 E= 1.348318D-01
MO Center= -7.7D-01, -1.0D+00, -5.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.632740 7 C px 345 -5.589838 11 C px
210 -5.505570 8 Br s 374 5.373817 12 C px
160 -4.823758 6 C px 316 4.753641 10 C px
344 4.712464 11 C s 44 -4.340724 2 C px
287 -4.001529 9 C px 402 3.907734 14 H s
Vector 86 Occ=0.000000D+00 E= 1.370782D-01
MO Center= 1.3D-01, 2.2D+00, -6.5D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.267061 16 H s 74 8.031134 3 C py
402 -7.435855 14 H s 131 -6.739112 5 C px
189 -5.420193 7 C px 130 -4.603471 5 C s
374 -4.589317 12 C px 103 -4.000647 4 C py
210 3.750736 8 Br s 45 -3.413971 2 C py
Vector 87 Occ=0.000000D+00 E= 1.506041D-01
MO Center= -1.2D+00, 4.9D-01, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.606139 2 C pz 376 -4.511167 12 C pz
75 -2.982275 3 C pz 289 2.526706 9 C pz
191 -1.922621 7 C pz 162 1.284018 6 C pz
318 -1.152367 10 C pz 133 1.051060 5 C pz
347 0.798591 11 C pz 104 0.603429 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.519511D-01
MO Center= -1.1D+00, 1.2D+00, -6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.865184 8 Br s 44 4.204182 2 C px
432 4.090189 17 H s 73 -3.234487 3 C px
412 3.222164 15 H s 422 -2.892091 16 H s
402 -2.767965 14 H s 374 -2.424573 12 C px
288 2.249860 9 C py 103 -2.191033 4 C py
Vector 89 Occ=0.000000D+00 E= 1.534794D-01
MO Center= 1.4D-01, 1.3D+00, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.700982 10 C s 412 -6.570082 15 H s
130 -5.848562 5 C s 422 5.834782 16 H s
103 5.226085 4 C py 131 -5.053877 5 C px
102 4.760430 4 C px 344 3.730250 11 C s
101 -3.374924 4 C s 72 3.184089 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589392D-01
MO Center= -9.6D-01, -8.7D-01, -6.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.287356 5 C s 315 -10.137692 10 C s
442 -9.983839 18 H s 317 -9.227488 10 C py
101 9.119099 4 C s 432 7.755550 17 H s
422 -7.614786 16 H s 102 -7.494825 4 C px
287 -7.427529 9 C px 452 6.475515 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698544D-01
MO Center= -6.6D-01, 1.2D+00, -3.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.114258 4 C s 422 10.612641 16 H s
103 9.338772 4 C py 131 -8.805920 5 C px
412 -8.459135 15 H s 315 -7.965168 10 C s
345 7.522818 11 C px 74 -7.442815 3 C py
72 -7.383158 3 C s 344 -6.605289 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738517D-01
MO Center= -8.9D-01, -5.1D-01, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.122202 11 C pz 376 -3.649587 12 C pz
191 3.006882 7 C pz 318 -2.627487 10 C pz
75 1.390223 3 C pz 210 0.975248 8 Br s
228 -0.728700 8 Br pz 104 -0.632458 4 C pz
162 -0.616889 6 C pz 189 -0.613533 7 C px
Vector 93 Occ=0.000000D+00 E= 1.764699D-01
MO Center= -2.6D-02, -1.0D+00, -1.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.261118 8 Br s 189 -5.220105 7 C px
317 5.067009 10 C py 288 -4.278359 9 C py
374 -4.070776 12 C px 442 3.964995 18 H s
452 -3.967010 19 H s 345 -3.636773 11 C px
287 -3.409036 9 C px 188 -3.365757 7 C s
Vector 94 Occ=0.000000D+00 E= 1.851670D-01
MO Center= -4.7D-01, 5.7D-01, -5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.117067 10 C s 101 -14.830343 4 C s
72 12.456287 3 C s 130 -12.282998 5 C s
287 10.434517 9 C px 373 -9.185959 12 C s
73 8.640115 3 C px 188 -8.401419 7 C s
102 8.149094 4 C px 344 7.684495 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863379D-01
MO Center= -9.3D-01, -4.7D-01, -5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.670264 10 C s 288 10.394257 9 C py
161 9.993795 6 C py 346 9.523750 11 C py
188 -9.290320 7 C s 74 -8.224352 3 C py
317 -8.134227 10 C py 375 -8.024611 12 C py
103 7.463900 4 C py 45 7.089316 2 C py
Vector 96 Occ=0.000000D+00 E= 1.931335D-01
MO Center= -1.8D-01, 6.7D-01, -1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.170252 4 C pz 75 4.044650 3 C pz
133 4.046447 5 C pz 46 -3.648551 2 C pz
289 2.928970 9 C pz 318 -2.679013 10 C pz
162 -2.588148 6 C pz 376 2.148935 12 C pz
347 1.692710 11 C pz 191 -1.487940 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.943629D-01
MO Center= -6.5D-01, 8.9D-01, -2.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.282996 8 Br s 189 14.892001 7 C px
44 -11.535662 2 C px 188 7.368114 7 C s
72 -6.910681 3 C s 374 6.163785 12 C px
102 -5.980958 4 C px 130 5.734374 5 C s
74 -5.600462 3 C py 315 -5.559940 10 C s
Vector 98 Occ=0.000000D+00 E= 2.022814D-01
MO Center= -8.5D-01, -5.4D-01, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.785109 7 C pz 289 -4.914450 9 C pz
318 4.288952 10 C pz 46 4.081645 2 C pz
75 -3.067141 3 C pz 347 -2.925283 11 C pz
104 2.687057 4 C pz 133 -2.323748 5 C pz
376 -2.247960 12 C pz 228 -0.661820 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.087921D-01
MO Center= 3.3D-01, -1.2D-01, 1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.097322 7 C px 315 -14.029138 10 C s
210 -13.403609 8 Br s 188 10.055098 7 C s
130 9.427597 5 C s 373 9.208869 12 C s
72 -8.483442 3 C s 102 -8.300133 4 C px
287 -7.976718 9 C px 101 7.333078 4 C s
Vector 100 Occ=0.000000D+00 E= 2.204352D-01
MO Center= -3.9D-01, 8.3D-01, -7.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.206378 8 Br s 189 -7.527641 7 C px
161 -5.764341 6 C py 73 5.672277 3 C px
44 -5.594160 2 C px 103 -5.095034 4 C py
317 4.532281 10 C py 132 4.387611 5 C py
344 -4.373310 11 C s 402 4.022256 14 H s
Vector 101 Occ=0.000000D+00 E= 2.210869D-01
MO Center= 9.1D-01, 1.0D-01, 5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 17.279250 6 C pz 376 -12.511356 12 C pz
191 -9.839302 7 C pz 133 -8.058123 5 C pz
347 4.783811 11 C pz 289 4.668665 9 C pz
104 4.258632 4 C pz 46 4.036339 2 C pz
318 -3.248978 10 C pz 75 -2.991480 3 C pz
Vector 102 Occ=0.000000D+00 E= 2.249623D-01
MO Center= 8.4D-02, 2.6D-01, -1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 32.207213 10 C s 101 -22.552200 4 C s
130 -20.153432 5 C s 72 16.725903 3 C s
344 16.672814 11 C s 287 13.114783 9 C px
190 10.456986 7 C py 73 10.294361 3 C px
346 10.052104 11 C py 373 -9.889548 12 C s
Vector 103 Occ=0.000000D+00 E= 2.266849D-01
MO Center= 1.7D-01, 2.2D-01, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.027886 6 C pz 376 -8.923761 12 C pz
191 -6.241169 7 C pz 347 3.733692 11 C pz
46 2.170732 2 C pz 289 2.124056 9 C pz
315 1.582053 10 C s 318 -1.494522 10 C pz
251 -1.319808 8 Br dyz 104 -1.228992 4 C pz
Vector 104 Occ=0.000000D+00 E= 2.325587D-01
MO Center= -4.5D-01, 2.8D-02, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.007531 10 C s 101 -26.538634 4 C s
130 -22.946016 5 C s 72 19.115118 3 C s
190 14.829683 7 C py 344 14.854401 11 C s
73 13.441418 3 C px 373 -13.501474 12 C s
287 13.013177 9 C px 188 -11.372803 7 C s
Vector 105 Occ=0.000000D+00 E= 2.373844D-01
MO Center= -3.6D-01, 6.7D-02, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.006830 10 C s 374 9.792609 12 C px
101 -9.256949 4 C s 160 -8.149852 6 C px
344 7.761898 11 C s 73 6.631404 3 C px
131 6.645642 5 C px 189 6.394778 7 C px
159 5.609316 6 C s 287 4.934217 9 C px
Vector 106 Occ=0.000000D+00 E= 2.423481D-01
MO Center= -6.4D-01, 7.8D-01, -5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.127271 10 C s 101 17.028768 4 C s
189 -14.793667 7 C px 130 12.632648 5 C s
210 9.083467 8 Br s 375 -8.945307 12 C py
344 -8.636542 11 C s 72 -6.384985 3 C s
316 -6.303021 10 C px 73 -5.861409 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449920D-01
MO Center= -1.2D+00, -5.8D-01, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.225809 7 C px 315 -8.344892 10 C s
317 7.804746 10 C py 375 7.394292 12 C py
287 -6.825469 9 C px 346 -5.949229 11 C py
345 5.739318 11 C px 422 -5.309016 16 H s
210 -5.164746 8 Br s 130 5.112996 5 C s
Vector 108 Occ=0.000000D+00 E= 2.581190D-01
MO Center= -9.7D-01, 6.1D-01, -6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.412490 10 C s 101 -15.941604 4 C s
161 13.779401 6 C py 130 -10.439366 5 C s
72 10.320179 3 C s 188 -10.296216 7 C s
288 9.268801 9 C py 344 9.309453 11 C s
373 -8.439657 12 C s 287 7.472342 9 C px
Vector 109 Occ=0.000000D+00 E= 2.620112D-01
MO Center= -9.8D-01, 5.7D-01, -9.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.907649 10 C s 189 -17.460891 7 C px
130 -16.743531 5 C s 72 15.052971 3 C s
287 14.710819 9 C px 101 -14.249941 4 C s
160 13.629790 6 C px 373 -12.521628 12 C s
374 -10.705406 12 C px 73 10.507515 3 C px
Vector 110 Occ=0.000000D+00 E= 2.632384D-01
MO Center= 8.8D-01, -2.9D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.343786 10 C s 189 -7.032307 7 C px
130 -6.823445 5 C s 72 6.065428 3 C s
287 5.985815 9 C px 101 -5.747007 4 C s
160 5.704194 6 C px 373 -5.044250 12 C s
374 -4.505761 12 C px 73 4.333635 3 C px
Vector 111 Occ=0.000000D+00 E= 2.773828D-01
MO Center= -2.7D-01, -1.5D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.513581 10 C s 344 15.869473 11 C s
101 -15.216021 4 C s 161 15.106479 6 C py
287 12.552895 9 C px 45 12.080618 2 C py
346 11.608364 11 C py 73 11.071050 3 C px
131 10.951836 5 C px 188 -10.898502 7 C s
Vector 112 Occ=0.000000D+00 E= 2.824878D-01
MO Center= -1.7D+00, 7.4D-01, -8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.976325 2 C pz 376 -6.791561 12 C pz
75 -3.255091 3 C pz 17 -2.506033 1 O pz
347 2.300161 11 C pz 162 2.039260 6 C pz
104 1.712843 4 C pz 133 -1.382168 5 C pz
225 1.176394 8 Br pz 318 -1.123879 10 C pz
Vector 113 Occ=0.000000D+00 E= 2.838393D-01
MO Center= -1.3D+00, 8.3D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -10.111492 12 C px 44 9.549976 2 C px
189 -9.302801 7 C px 160 9.042051 6 C px
73 -8.308073 3 C px 39 5.935979 2 C s
101 5.422446 4 C s 132 -4.372409 5 C py
315 -4.214380 10 C s 286 4.041449 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915391D-01
MO Center= -1.3D+00, -6.8D-02, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.164580 4 C s 315 -16.371117 10 C s
130 11.583907 5 C s 344 -10.863116 11 C s
189 -10.758935 7 C px 74 -10.157661 3 C py
103 9.993786 4 C py 72 -9.502549 3 C s
316 -8.478464 10 C px 73 -7.435767 3 C px
Vector 115 Occ=0.000000D+00 E= 2.979686D-01
MO Center= -4.0D-01, 7.9D-01, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.824348 10 C s 101 -15.738355 4 C s
130 -15.466836 5 C s 375 10.527117 12 C py
102 10.363604 4 C px 344 8.913985 11 C s
73 8.779374 3 C px 190 8.629055 7 C py
72 7.369174 3 C s 316 7.276645 10 C px
Vector 116 Occ=0.000000D+00 E= 3.029921D-01
MO Center= -4.1D-01, -1.4D-01, -3.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.299655 2 C px 189 -9.676676 7 C px
375 9.429934 12 C py 160 8.251337 6 C px
374 -8.275950 12 C px 345 -8.041406 11 C px
102 7.555956 4 C px 103 7.520246 4 C py
315 7.169933 10 C s 130 -6.974797 5 C s
Vector 117 Occ=0.000000D+00 E= 3.153124D-01
MO Center= -2.2D-01, 9.4D-01, -2.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 15.014519 10 C s 74 -12.540762 3 C py
103 9.313160 4 C py 317 -8.915977 10 C py
288 8.112069 9 C py 402 8.111591 14 H s
346 7.697511 11 C py 45 6.706240 2 C py
210 6.722436 8 Br s 287 6.692137 9 C px
Vector 118 Occ=0.000000D+00 E= 3.153913D-01
MO Center= -1.2D-01, -2.9D-01, -2.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.899826 10 C s 130 -20.308658 5 C s
287 17.467356 9 C px 101 -16.944334 4 C s
72 16.515488 3 C s 102 15.104583 4 C px
373 -12.280060 12 C s 131 -11.893085 5 C px
190 11.818965 7 C py 188 -10.938566 7 C s
Vector 119 Occ=0.000000D+00 E= 3.244663D-01
MO Center= -1.5D+00, -6.2D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.306411 10 C s 101 -18.014851 4 C s
130 -15.414944 5 C s 317 14.937621 10 C py
344 14.589777 11 C s 73 14.457636 3 C px
316 13.099694 10 C px 442 11.699656 18 H s
374 10.470138 12 C px 45 10.174990 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266720D-01
MO Center= -1.2D+00, -1.2D-02, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.506397 4 C s 210 -8.921257 8 Br s
130 7.955342 5 C s 14 -7.600915 1 O s
103 7.533102 4 C py 317 -7.499872 10 C py
190 -7.026037 7 C py 72 -6.960189 3 C s
288 6.429267 9 C py 74 -6.353218 3 C py
Vector 121 Occ=0.000000D+00 E= 3.290086D-01
MO Center= 1.2D+00, -6.4D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.301382 8 Br pz 191 4.021319 7 C pz
219 -3.019324 8 Br pz 46 2.745984 2 C pz
162 -2.329028 6 C pz 272 2.183678 8 Br fzzz
376 -2.157739 12 C pz 265 2.103933 8 Br fxxz
270 2.109515 8 Br fyyz 216 -1.833913 8 Br pz
Vector 122 Occ=0.000000D+00 E= 3.398371D-01
MO Center= -1.4D-01, 6.8D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.900003 6 C py 190 -8.872888 7 C py
103 8.114561 4 C py 288 7.817131 9 C py
130 6.798514 5 C s 101 6.483621 4 C s
132 -6.429366 5 C py 282 -6.364025 9 C s
72 -5.916780 3 C s 432 5.362579 17 H s
Vector 123 Occ=0.000000D+00 E= 3.484857D-01
MO Center= 4.8D-01, -4.3D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.916193 7 C px 374 7.627421 12 C px
160 -7.553432 6 C px 184 -5.897940 7 C s
344 5.086878 11 C s 159 4.734121 6 C s
188 4.683007 7 C s 210 -4.608798 8 Br s
44 -4.396380 2 C px 14 -4.367581 1 O s
Vector 124 Occ=0.000000D+00 E= 3.615064D-01
MO Center= -2.5D-01, 4.9D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.491086 7 C px 317 8.568386 10 C py
375 8.501908 12 C py 14 -7.851998 1 O s
188 7.542806 7 C s 346 -7.433842 11 C py
422 -7.211302 16 H s 126 7.162785 5 C s
160 -6.836959 6 C px 374 6.858210 12 C px
Vector 125 Occ=0.000000D+00 E= 3.652338D-01
MO Center= -6.5D-01, 2.2D-01, -4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.626064 10 C s 131 -6.590907 5 C px
422 6.409738 16 H s 375 -5.594569 12 C py
374 5.365900 12 C px 344 5.296019 11 C s
161 4.970732 6 C py 45 4.886581 2 C py
44 -4.485992 2 C px 189 3.934621 7 C px
Vector 126 Occ=0.000000D+00 E= 3.782843D-01
MO Center= -1.1D+00, 3.5D-01, -7.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.577605 8 Br s 189 14.492043 7 C px
103 10.909449 4 C py 14 9.752533 1 O s
101 9.469959 4 C s 375 -9.373925 12 C py
315 -8.061832 10 C s 130 7.711133 5 C s
345 7.584779 11 C px 44 7.440714 2 C px
Vector 127 Occ=0.000000D+00 E= 3.939684D-01
MO Center= -7.3D-01, -2.9D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.114980 7 C px 210 -19.722988 8 Br s
374 10.346985 12 C px 44 -9.764021 2 C px
160 -8.665245 6 C px 188 8.282950 7 C s
102 -7.487943 4 C px 72 -7.090190 3 C s
311 -6.837251 10 C s 16 -5.572766 1 O py
Vector 128 Occ=0.000000D+00 E= 4.100610D-01
MO Center= -4.9D-01, 5.1D-01, -3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.230324 7 C px 44 -8.914900 2 C px
210 -8.051282 8 Br s 374 7.798496 12 C px
160 -7.611458 6 C px 14 -5.532766 1 O s
373 4.359408 12 C s 188 4.088624 7 C s
159 3.792201 6 C s 131 3.644175 5 C px
Vector 129 Occ=0.000000D+00 E= 4.248987D-01
MO Center= -6.3D-01, -6.2D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.436788 12 C px 155 7.679324 6 C s
160 7.525579 6 C px 131 -6.056491 5 C px
344 -5.839499 11 C s 369 5.863216 12 C s
14 -5.525334 1 O s 345 5.113465 11 C px
375 4.788499 12 C py 422 4.305773 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306599D-01
MO Center= -7.2D-01, 1.0D+00, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.068289 10 C s 101 -13.098371 4 C s
130 -9.553299 5 C s 72 8.741188 3 C s
375 8.749919 12 C py 344 8.478785 11 C s
155 -7.308808 6 C s 102 6.531079 4 C px
190 6.494167 7 C py 316 6.448636 10 C px
Vector 131 Occ=0.000000D+00 E= 4.339815D-01
MO Center= -6.9D-01, -2.1D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.979294 8 Br s 288 -6.685399 9 C py
315 -6.255605 10 C s 14 -5.117393 1 O s
97 5.067746 4 C s 391 4.744988 13 H s
189 -4.720074 7 C px 161 -4.685388 6 C py
282 4.583290 9 C s 346 -4.225459 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480209D-01
MO Center= -1.0D-01, 6.0D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.659974 8 Br s 189 -13.890480 7 C px
188 -8.170028 7 C s 155 6.934137 6 C s
374 -6.292288 12 C px 72 5.769894 3 C s
373 -5.683489 12 C s 315 5.559171 10 C s
44 4.990884 2 C px 68 -4.945225 3 C s
Vector 133 Occ=0.000000D+00 E= 4.647003D-01
MO Center= -9.0D-01, 9.0D-01, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.104997 2 C px 39 -7.705331 2 C s
14 6.600061 1 O s 315 -5.342194 10 C s
73 -5.200320 3 C px 184 5.192051 7 C s
131 -5.013155 5 C px 189 4.769285 7 C px
374 -4.763598 12 C px 422 4.186665 16 H s
Vector 134 Occ=0.000000D+00 E= 4.724244D-01
MO Center= -4.0D-01, 6.3D-01, -4.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.829212 7 C pz 162 2.787127 6 C pz
369 2.137114 12 C s 160 1.694441 6 C px
376 -1.382812 12 C pz 374 -1.208814 12 C px
133 -1.161934 5 C pz 189 -1.042823 7 C px
131 -1.037466 5 C px 282 -1.039641 9 C s
Vector 135 Occ=0.000000D+00 E= 4.741466D-01
MO Center= -4.3D-01, -4.5D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.428798 12 C s 160 9.228728 6 C px
189 -6.413775 7 C px 374 -6.064739 12 C px
14 -5.101822 1 O s 282 -5.020202 9 C s
287 4.856193 9 C px 131 -4.742304 5 C px
223 4.598078 8 Br px 68 4.556047 3 C s
Vector 136 Occ=0.000000D+00 E= 4.756110D-01
MO Center= -1.3D+00, 1.9D-01, -6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.279029 10 C s 344 7.493784 11 C s
101 -7.077584 4 C s 374 6.770608 12 C px
155 -6.453117 6 C s 73 6.192699 3 C px
161 5.419400 6 C py 130 -5.277691 5 C s
45 4.834020 2 C py 160 -4.755421 6 C px
Vector 137 Occ=0.000000D+00 E= 4.853181D-01
MO Center= -7.4D-01, 1.1D+00, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.653578 10 C s 130 -9.955309 5 C s
160 9.745770 6 C px 72 9.256652 3 C s
44 8.219774 2 C px 101 -7.906821 4 C s
287 7.541642 9 C px 374 -7.456018 12 C px
210 -7.194437 8 Br s 190 6.288278 7 C py
Vector 138 Occ=0.000000D+00 E= 4.914332D-01
MO Center= -1.0D-01, -3.0D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.619801 7 C px 210 -17.209830 8 Br s
344 6.304027 11 C s 188 6.105149 7 C s
422 -6.029167 16 H s 282 5.635522 9 C s
160 -5.605402 6 C px 288 5.168653 9 C py
374 5.149473 12 C px 223 5.090670 8 Br px
Vector 139 Occ=0.000000D+00 E= 4.980211D-01
MO Center= -1.1D+00, 3.5D-02, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.039265 11 C s 39 -6.077456 2 C s
126 5.385164 5 C s 184 -5.285929 7 C s
311 -4.798815 10 C s 282 3.495741 9 C s
315 -3.480906 10 C s 101 3.460871 4 C s
103 3.444252 4 C py 313 -3.444543 10 C py
Vector 140 Occ=0.000000D+00 E= 4.990152D-01
MO Center= -9.9D-01, 8.2D-02, -9.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 2.765026 11 C s 39 -2.410600 2 C s
126 2.228669 5 C s 315 -2.198264 10 C s
101 1.929130 4 C s 184 -1.927592 7 C s
311 -1.832405 10 C s 74 -1.550496 3 C py
103 1.490909 4 C py 287 -1.461084 9 C px
Vector 141 Occ=0.000000D+00 E= 5.053351D-01
MO Center= -5.7D-01, 1.3D+00, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.254654 5 C s 315 -8.482276 10 C s
97 -5.823058 4 C s 184 -5.644531 7 C s
101 5.272014 4 C s 161 -5.112593 6 C py
422 5.095058 16 H s 14 -4.915684 1 O s
103 4.522747 4 C py 288 -4.175414 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252558D-01
MO Center= -1.2D+00, 2.0D+00, -5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.983010 3 C pz 191 0.838350 7 C pz
75 -0.763359 3 C pz 162 -0.745377 6 C pz
100 0.633136 4 C pz 67 -0.599242 3 C pz
376 -0.493780 12 C pz 42 0.471757 2 C pz
46 0.457088 2 C pz 96 -0.415328 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.320001D-01
MO Center= -6.4D-01, -1.6D+00, -5.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.679051 12 C pz 162 -1.300946 6 C pz
46 -1.240351 2 C pz 314 -0.907261 10 C pz
285 -0.875283 9 C pz 318 0.820031 10 C pz
347 -0.771713 11 C pz 75 0.754835 3 C pz
191 0.659292 7 C pz 281 0.526349 9 C pz
Vector 144 Occ=0.000000D+00 E= 5.367488D-01
MO Center= -1.2D+00, 3.1D-01, -7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.574582 10 C s 282 -7.188546 9 C s
126 -6.719868 5 C s 97 6.606450 4 C s
157 5.438719 6 C py 371 -5.442799 12 C py
422 -5.209676 16 H s 131 5.027544 5 C px
68 -4.747781 3 C s 184 4.447903 7 C s
Vector 145 Occ=0.000000D+00 E= 5.437070D-01
MO Center= -1.5D+00, 3.7D-01, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.484477 10 C s 101 -14.910045 4 C s
130 -13.762181 5 C s 72 9.551232 3 C s
340 8.750404 11 C s 73 8.676485 3 C px
311 -8.563003 10 C s 373 -8.262020 12 C s
287 7.038343 9 C px 344 6.957005 11 C s
Vector 146 Occ=0.000000D+00 E= 5.442681D-01
MO Center= -6.8D-01, 4.8D-02, -2.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 4.604115 10 C s 101 -3.098459 4 C s
130 -2.964103 5 C s 311 -2.369916 10 C s
340 2.131624 11 C s 72 1.983717 3 C s
73 1.908250 3 C px 373 -1.809615 12 C s
282 1.709566 9 C s 188 -1.539120 7 C s
Vector 147 Occ=0.000000D+00 E= 5.555416D-01
MO Center= -9.1D-01, 3.8D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.188202 10 C s 39 6.777071 2 C s
156 6.280710 6 C px 370 6.273574 12 C px
210 5.409543 8 Br s 186 -5.071841 7 C py
41 -4.949631 2 C py 101 -4.725095 4 C s
130 -4.691664 5 C s 282 -4.461619 9 C s
Vector 148 Occ=0.000000D+00 E= 5.628161D-01
MO Center= -8.7D-01, 8.9D-01, -8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.872598 7 C px 97 -9.591610 4 C s
68 9.365721 3 C s 160 9.080963 6 C px
340 8.966205 11 C s 374 -8.533637 12 C px
126 7.321073 5 C s 344 -6.036730 11 C s
131 -5.494314 5 C px 210 4.598558 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.652167D-01
MO Center= -7.3D-01, 1.6D+00, -1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.186709 12 C pz 162 3.969589 6 C pz
191 -2.774302 7 C pz 46 2.348031 2 C pz
75 -2.069108 3 C pz 104 1.686223 4 C pz
289 1.602516 9 C pz 347 1.236203 11 C pz
100 -1.075579 4 C pz 133 -1.059288 5 C pz
Vector 150 Occ=0.000000D+00 E= 5.868124D-01
MO Center= -6.8D-01, -5.7D-01, -6.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.088145 7 C pz 289 -1.873346 9 C pz
162 -1.658236 6 C pz 39 -1.314611 2 C s
285 1.101278 9 C pz 318 1.052107 10 C pz
315 0.984130 10 C s 225 -0.912659 8 Br pz
314 -0.750236 10 C pz 189 0.692918 7 C px
Vector 151 Occ=0.000000D+00 E= 5.899478D-01
MO Center= -5.9D-01, 2.2D-01, -2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.908692 10 C s 189 10.924388 7 C px
344 9.393331 11 C s 39 -8.763846 2 C s
101 -8.560184 4 C s 374 8.542788 12 C px
160 -6.980934 6 C px 161 6.540224 6 C py
210 -6.396440 8 Br s 14 6.242054 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952089D-01
MO Center= -6.6D-01, 5.7D-01, -7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.831179 12 C pz 162 -1.489636 6 C pz
46 -1.315539 2 C pz 101 -1.237394 4 C s
315 1.184319 10 C s 191 1.121967 7 C pz
100 -1.017914 4 C pz 129 0.916128 5 C pz
104 0.899274 4 C pz 374 0.885176 12 C px
Vector 153 Occ=0.000000D+00 E= 5.981190D-01
MO Center= -7.7D-01, 3.8D-01, -3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.527203 4 C s 315 -6.140406 10 C s
130 5.783710 5 C s 210 -5.747421 8 Br s
68 -5.310587 3 C s 374 -5.235140 12 C px
157 -5.190717 6 C py 73 -5.138031 3 C px
282 -5.114510 9 C s 44 4.915305 2 C px
Vector 154 Occ=0.000000D+00 E= 6.105562D-01
MO Center= 2.2D-01, -4.3D-01, -1.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.103678 7 C s 189 8.345452 7 C px
39 8.210571 2 C s 210 -7.968934 8 Br s
223 6.963515 8 Br px 315 -6.549756 10 C s
311 -5.907840 10 C s 287 -5.554056 9 C px
317 5.397299 10 C py 72 -4.503923 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157366D-01
MO Center= -5.5D-01, -1.0D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.918012 6 C pz 376 -2.630082 12 C pz
191 -1.897380 7 C pz 133 -1.856307 5 C pz
314 -1.306891 10 C pz 249 -1.088563 8 Br dxz
42 1.054857 2 C pz 71 -1.001405 3 C pz
343 0.953387 11 C pz 267 0.914312 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.256333D-01
MO Center= 6.5D-01, -3.9D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.449198 8 Br dxz 191 2.128670 7 C pz
243 -1.380540 8 Br dxz 162 -1.243032 6 C pz
187 1.124731 7 C pz 46 0.885586 2 C pz
343 0.844953 11 C pz 42 0.760732 2 C pz
225 -0.728078 8 Br pz 228 -0.629781 8 Br pz
Vector 157 Occ=0.000000D+00 E= 6.315445D-01
MO Center= 1.7D+00, -2.7D-01, 5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.745824 6 C pz 133 2.615733 5 C pz
104 -2.077533 4 C pz 245 1.892615 8 Br dyz
251 -1.788513 8 Br dyz 376 1.650653 12 C pz
191 1.443096 7 C pz 75 1.353761 3 C pz
289 -1.303143 9 C pz 318 1.092523 10 C pz
Vector 158 Occ=0.000000D+00 E= 6.336820D-01
MO Center= -5.1D-01, 5.0D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.835472 5 C s 340 -9.955552 11 C s
39 9.757557 2 C s 68 -9.657417 3 C s
311 8.875935 10 C s 184 -5.235898 7 C s
97 -4.911646 4 C s 287 4.024607 9 C px
315 3.985477 10 C s 375 -3.943639 12 C py
Vector 159 Occ=0.000000D+00 E= 6.408046D-01
MO Center= -5.2D-01, 1.2D+00, -6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.262399 7 C s 189 11.736711 7 C px
68 10.936563 3 C s 287 -7.930196 9 C px
282 -7.543630 9 C s 73 -7.218404 3 C px
190 -7.209900 7 C py 130 7.140359 5 C s
315 -6.931735 10 C s 72 -6.683835 3 C s
Vector 160 Occ=0.000000D+00 E= 6.415416D-01
MO Center= -1.0D+00, 6.3D-01, -3.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.474944 6 C pz 376 -3.338388 12 C pz
191 -2.415455 7 C pz 347 2.330503 11 C pz
318 -1.701040 10 C pz 42 1.517222 2 C pz
289 1.414576 9 C pz 184 -1.090709 7 C s
75 1.070952 3 C pz 189 -0.992389 7 C px
Vector 161 Occ=0.000000D+00 E= 6.474859D-01
MO Center= -8.6D-01, 1.7D-01, -9.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.490702 2 C s 347 2.177733 11 C pz
282 2.090750 9 C s 318 -1.959351 10 C pz
289 1.551959 9 C pz 133 1.457872 5 C pz
376 -1.365012 12 C pz 104 -1.182979 4 C pz
75 1.161693 3 C pz 343 -1.104091 11 C pz
Vector 162 Occ=0.000000D+00 E= 6.485881D-01
MO Center= -1.3D+00, -3.7D-01, -3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.912463 2 C s 282 9.415866 9 C s
317 -5.429917 10 C py 287 4.961333 9 C px
345 4.622842 11 C px 155 -4.545465 6 C s
315 4.508624 10 C s 441 -4.266040 18 H s
184 3.906077 7 C s 442 -3.898690 18 H s
Vector 163 Occ=0.000000D+00 E= 6.554132D-01
MO Center= -6.1D-01, 9.9D-01, -7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.992307 5 C s 97 10.577166 4 C s
160 10.531571 6 C px 131 -10.470763 5 C px
374 -9.884899 12 C px 130 -9.684723 5 C s
315 9.001952 10 C s 39 -8.223166 2 C s
102 8.126165 4 C px 375 7.876542 12 C py
Vector 164 Occ=0.000000D+00 E= 6.585158D-01
MO Center= -6.5D-01, -1.5D+00, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.600528 10 C py 288 9.394313 9 C py
101 7.378617 4 C s 340 -6.617106 11 C s
369 6.504387 12 C s 190 -6.094598 7 C py
130 5.973832 5 C s 184 -5.940961 7 C s
287 -5.941562 9 C px 431 5.706447 17 H s
Vector 165 Occ=0.000000D+00 E= 6.647961D-01
MO Center= -4.9D-01, 1.3D+00, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.305148 10 C s 103 10.954879 4 C py
74 -10.469308 3 C py 344 9.394573 11 C s
282 9.232044 9 C s 45 8.407408 2 C py
161 6.779837 6 C py 39 6.611628 2 C s
402 6.440247 14 H s 73 6.100247 3 C px
Vector 166 Occ=0.000000D+00 E= 6.692663D-01
MO Center= -3.7D-01, 6.1D-01, -4.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.538061 12 C pz 162 -3.582169 6 C pz
46 -2.440270 2 C pz 133 2.389778 5 C pz
104 -1.811744 4 C pz 372 -1.688099 12 C pz
75 1.585001 3 C pz 315 -1.209709 10 C s
184 -1.201475 7 C s 374 -1.200308 12 C px
Vector 167 Occ=0.000000D+00 E= 6.725801D-01
MO Center= -6.5D-01, -3.3D-01, 2.0D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.942823 7 C pz 46 1.828181 2 C pz
187 -1.740638 7 C pz 376 -1.275504 12 C pz
75 -1.179627 3 C pz 184 -1.180186 7 C s
289 -1.162884 9 C pz 126 -1.067128 5 C s
340 -1.038975 11 C s 369 1.025717 12 C s
Vector 168 Occ=0.000000D+00 E= 6.760391D-01
MO Center= -2.8D-01, 1.4D+00, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.537262 10 C s 97 15.927978 4 C s
101 -11.811830 4 C s 340 11.216635 11 C s
68 -9.516653 3 C s 375 9.496693 12 C py
130 -8.900565 5 C s 72 8.696219 3 C s
344 7.387916 11 C s 288 6.911639 9 C py
Vector 169 Occ=0.000000D+00 E= 6.872748D-01
MO Center= -8.8D-01, -2.1D-01, -6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.870764 4 C s 315 -15.502025 10 C s
311 13.997556 10 C s 130 12.297598 5 C s
73 -10.575286 3 C px 72 -9.150501 3 C s
190 -8.990193 7 C py 282 -8.223524 9 C s
189 -7.531210 7 C px 39 7.350192 2 C s
Vector 170 Occ=0.000000D+00 E= 6.935569D-01
MO Center= -1.9D-01, 1.2D-01, -2.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.322222 12 C pz 162 2.225221 6 C pz
347 1.032914 11 C pz 191 -1.020863 7 C pz
270 0.867088 8 Br fyyz 289 0.736959 9 C pz
318 -0.723488 10 C pz 42 0.689478 2 C pz
251 -0.681196 8 Br dyz 245 0.633376 8 Br dyz
Vector 171 Occ=0.000000D+00 E= 6.967452D-01
MO Center= 2.2D-02, -3.3D-01, -2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.317774 5 C s 282 8.103117 9 C s
184 -7.805076 7 C s 317 6.920648 10 C py
287 -6.301377 9 C px 375 6.243667 12 C py
161 -5.696231 6 C py 315 -5.705672 10 C s
345 -5.240298 11 C px 346 -5.156657 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065269D-01
MO Center= -3.2D-01, -6.4D-02, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.123509 10 C s 315 -10.524774 10 C s
68 8.920528 3 C s 130 7.072328 5 C s
369 -6.544063 12 C s 340 -6.248172 11 C s
373 6.183187 12 C s 188 6.007188 7 C s
101 5.725572 4 C s 161 -5.750234 6 C py
Vector 173 Occ=0.000000D+00 E= 7.142563D-01
MO Center= 5.8D-01, -2.0D-01, -1.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.710946 6 C s 282 -8.897318 9 C s
288 6.432494 9 C py 190 -6.067735 7 C py
315 -5.650318 10 C s 130 5.252921 5 C s
432 5.135551 17 H s 189 4.760354 7 C px
287 -4.739413 9 C px 186 -4.207725 7 C py
Vector 174 Occ=0.000000D+00 E= 7.235870D-01
MO Center= -4.4D-01, 4.0D-01, -4.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.988739 6 C pz 376 -0.978231 12 C pz
372 0.922338 12 C pz 129 -0.872229 5 C pz
71 0.702705 3 C pz 343 -0.626015 11 C pz
267 -0.606270 8 Br fxyz 42 -0.569454 2 C pz
249 0.542853 8 Br dxz 243 -0.531223 8 Br dxz
Vector 175 Occ=0.000000D+00 E= 7.274952D-01
MO Center= 5.1D-01, -5.3D-01, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 10.102641 7 C px 184 -8.262983 7 C s
210 -7.852451 8 Br s 315 -7.407067 10 C s
282 6.931977 9 C s 188 5.743270 7 C s
161 -5.456707 6 C py 311 5.348342 10 C s
373 5.077209 12 C s 345 4.901347 11 C px
Vector 176 Occ=0.000000D+00 E= 7.367150D-01
MO Center= -1.0D+00, 3.5D-01, -6.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.038856 7 C pz 285 -0.844234 9 C pz
42 -0.679664 2 C pz 158 -0.662039 6 C pz
71 0.633355 3 C pz 191 0.604219 7 C pz
189 0.586228 7 C px 372 0.573970 12 C pz
249 0.543428 8 Br dxz 184 -0.480482 7 C s
Vector 177 Occ=0.000000D+00 E= 7.457530D-01
MO Center= -1.1D+00, 3.7D-01, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.702627 7 C px 68 4.524362 3 C s
184 -3.396306 7 C s 128 -3.284157 5 C py
315 3.243805 10 C s 317 3.040369 10 C py
98 2.986056 4 C px 344 2.928969 11 C s
374 2.922396 12 C px 101 -2.885276 4 C s
Vector 178 Occ=0.000000D+00 E= 7.477055D-01
MO Center= -5.5D-01, 4.1D-01, -4.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.778566 7 C px 68 6.222050 3 C s
315 5.951341 10 C s 101 -4.819808 4 C s
340 -4.601180 11 C s 317 4.563232 10 C py
344 4.574160 11 C s 128 -4.457917 5 C py
98 4.159786 4 C px 316 4.029169 10 C px
Vector 179 Occ=0.000000D+00 E= 7.634244D-01
MO Center= 2.9D-01, -3.3D-01, -9.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.147234 7 C px 160 -7.910364 6 C px
210 -7.560109 8 Br s 374 7.371905 12 C px
371 -6.867287 12 C py 311 -6.698583 10 C s
342 -6.258420 11 C py 157 5.823506 6 C py
282 5.454512 9 C s 41 -5.181344 2 C py
Vector 180 Occ=0.000000D+00 E= 7.736127D-01
MO Center= -9.2D-01, -5.5D-02, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.628500 2 C s 340 -10.041729 11 C s
155 9.641886 6 C s 126 -9.092025 5 C s
369 -8.637535 12 C s 101 5.060531 4 C s
130 4.911837 5 C s 342 4.925171 11 C py
97 4.833339 4 C s 312 -4.790496 10 C px
Vector 181 Occ=0.000000D+00 E= 7.759054D-01
MO Center= 4.4D-01, -2.5D-01, -3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.030239 6 C pz 191 -2.469581 7 C pz
376 -2.119765 12 C pz 39 1.597120 2 C s
158 -1.514546 6 C pz 289 1.229512 9 C pz
187 1.184988 7 C pz 270 -1.160090 8 Br fyyz
126 -1.138995 5 C s 155 1.127514 6 C s
Vector 182 Occ=0.000000D+00 E= 7.824810D-01
MO Center= -4.2D-01, 2.2D-02, -3.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.388012 2 C s 68 -10.087593 3 C s
184 9.544952 7 C s 282 -9.019057 9 C s
97 8.316998 4 C s 126 -7.611453 5 C s
157 5.610353 6 C py 311 5.424467 10 C s
312 5.025228 10 C px 283 4.830310 9 C px
Vector 183 Occ=0.000000D+00 E= 7.934554D-01
MO Center= -8.4D-01, 9.7D-02, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.775609 11 C s 369 -13.116730 12 C s
155 12.623804 6 C s 184 -11.469247 7 C s
311 -11.353978 10 C s 282 9.314636 9 C s
39 8.493269 2 C s 315 -8.511567 10 C s
126 -5.402797 5 C s 41 5.237059 2 C py
Vector 184 Occ=0.000000D+00 E= 8.000970D-01
MO Center= -5.9D-01, -2.3D-01, -4.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.870911 5 C s 97 -6.680498 4 C s
157 -5.113032 6 C py 315 -4.783810 10 C s
184 -4.492238 7 C s 101 4.463591 4 C s
156 -4.078073 6 C px 344 -3.911917 11 C s
374 -3.865712 12 C px 39 3.841854 2 C s
Vector 185 Occ=0.000000D+00 E= 8.147230D-01
MO Center= 2.2D-01, 6.4D-01, 6.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.586523 5 C s 184 -5.206285 7 C s
315 -4.377248 10 C s 97 -3.434467 4 C s
130 3.320477 5 C s 160 -3.196894 6 C px
101 2.891471 4 C s 155 2.811412 6 C s
44 -2.727417 2 C px 374 2.642948 12 C px
Vector 186 Occ=0.000000D+00 E= 8.156902D-01
MO Center= -6.3D-02, 6.5D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.188709 7 C s 126 -1.911706 5 C s
270 -1.774865 8 Br fyyz 162 -1.737477 6 C pz
219 1.740064 8 Br pz 315 1.621629 10 C s
155 -1.512141 6 C s 160 1.471649 6 C px
374 -1.267006 12 C px 265 -1.260367 8 Br fxxz
Vector 187 Occ=0.000000D+00 E= 8.327132D-01
MO Center= 3.7D-01, 3.4D-01, -5.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.305612 8 Br fyyz 100 0.915920 4 C pz
265 -0.889511 8 Br fxxz 71 -0.828508 3 C pz
376 -0.730235 12 C pz 46 0.647294 2 C pz
267 -0.617717 8 Br fxyz 42 0.539613 2 C pz
249 0.507492 8 Br dxz 251 0.503919 8 Br dyz
Vector 188 Occ=0.000000D+00 E= 8.509324D-01
MO Center= -8.0D-01, -5.2D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.291509 7 C s 155 -8.117381 6 C s
315 6.165734 10 C s 342 5.739472 11 C py
126 5.681120 5 C s 284 -5.528936 9 C py
311 5.501745 10 C s 68 -5.256899 3 C s
101 -4.836216 4 C s 287 4.822372 9 C px
Vector 189 Occ=0.000000D+00 E= 8.647124D-01
MO Center= -7.5D-01, 1.3D+00, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.400273 12 C s 184 8.834634 7 C s
126 -7.999677 5 C s 155 -7.337743 6 C s
41 6.948680 2 C py 99 -6.895431 4 C py
128 -5.515273 5 C py 97 5.253622 4 C s
69 5.035419 3 C px 70 5.032825 3 C py
Vector 190 Occ=0.000000D+00 E= 8.850408D-01
MO Center= 7.8D-01, -7.1D-01, -2.2D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.140726 8 Br fxyz 314 1.019990 10 C pz
285 -1.010001 9 C pz 162 -0.968579 6 C pz
158 0.887686 6 C pz 191 0.507949 7 C pz
144 0.485454 5 C dyz 133 0.463803 5 C pz
327 0.444785 10 C dxz 448 -0.442002 18 H pz
Vector 191 Occ=0.000000D+00 E= 8.873697D-01
MO Center= 9.2D-02, 2.5D-01, -2.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.174864 8 Br pz 265 -2.428425 8 Br fxxz
270 -1.808341 8 Br fyyz 216 1.649234 8 Br pz
272 -1.116512 8 Br fzzz 225 1.106203 8 Br pz
100 -0.994324 4 C pz 71 0.922190 3 C pz
262 -0.900641 8 Br fzzz 249 0.839826 8 Br dxz
Vector 192 Occ=0.000000D+00 E= 8.974833D-01
MO Center= -1.2D+00, 6.4D-01, -5.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.233553 2 C py 68 -9.276027 3 C s
370 -7.935169 12 C px 184 -7.104843 7 C s
101 6.998923 4 C s 40 6.465643 2 C px
315 -6.187045 10 C s 14 5.868696 1 O s
189 -5.465740 7 C px 156 -5.389267 6 C px
Vector 193 Occ=0.000000D+00 E= 9.237514D-01
MO Center= 6.2D-01, -2.0D-01, 5.8D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.747484 11 C s 311 9.515737 10 C s
155 8.099903 6 C s 210 6.618294 8 Br s
185 5.584341 7 C px 371 -5.419205 12 C py
128 5.279672 5 C py 247 -5.070183 8 Br dxx
39 4.988056 2 C s 209 4.768792 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318791D-01
MO Center= -7.9D-01, 9.4D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.163247 3 C s 155 8.086597 6 C s
39 -7.245374 2 C s 97 -6.553500 4 C s
70 -5.457790 3 C py 369 5.001489 12 C s
40 -4.275559 2 C px 342 -4.278223 11 C py
189 -3.786796 7 C px 282 -3.680170 9 C s
Vector 195 Occ=0.000000D+00 E= 9.432543D-01
MO Center= -9.8D-02, -9.6D-01, -3.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.520579 9 C s 184 -10.091617 7 C s
315 -9.003162 10 C s 340 7.700755 11 C s
311 -5.096212 10 C s 130 5.009118 5 C s
284 5.014606 9 C py 313 -4.927924 10 C py
72 -4.885710 3 C s 186 4.858543 7 C py
Vector 196 Occ=0.000000D+00 E= 9.567196D-01
MO Center= -8.3D-01, -2.8D-03, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.414064 8 Br pz 42 1.149706 2 C pz
372 -1.054781 12 C pz 272 -0.987367 8 Br fzzz
270 -0.939059 8 Br fyyz 71 -0.842605 3 C pz
285 -0.795847 9 C pz 216 0.748861 8 Br pz
225 0.718946 8 Br pz 327 0.694490 10 C dxz
Vector 197 Occ=0.000000D+00 E= 9.653548D-01
MO Center= 5.3D-01, 5.5D-01, 2.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.133541 5 C py 155 7.269234 6 C s
156 5.810565 6 C px 157 5.233547 6 C py
98 -5.191828 4 C px 14 -5.114447 1 O s
370 5.022617 12 C px 218 -4.215000 8 Br py
185 -4.035820 7 C px 39 3.835063 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804385D-01
MO Center= -6.3D-01, 8.4D-02, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.302563 7 C s 282 -7.400504 9 C s
40 6.708919 2 C px 14 6.143957 1 O s
157 5.844309 6 C py 210 -5.481832 8 Br s
371 -5.286416 12 C py 340 -5.106169 11 C s
185 -4.787300 7 C px 44 4.675212 2 C px
Vector 199 Occ=0.000000D+00 E= 9.845891D-01
MO Center= 2.1D+00, -8.2D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.857197 8 Br pz 272 -5.493885 8 Br fzzz
216 5.201885 8 Br pz 270 -5.197219 8 Br fyyz
225 5.116767 8 Br pz 265 -4.305149 8 Br fxxz
255 -2.870880 8 Br fxxz 260 -2.843661 8 Br fyyz
262 -2.837693 8 Br fzzz 191 -2.752023 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.881029D-01
MO Center= -4.4D-01, 1.1D-01, -3.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.401067 6 C pz 187 1.371432 7 C pz
265 -1.350958 8 Br fxxz 191 -1.203875 7 C pz
372 -1.195099 12 C pz 343 1.020355 11 C pz
376 -1.014326 12 C pz 285 -0.850538 9 C pz
171 -0.826822 6 C dxz 219 0.781754 8 Br pz
Vector 201 Occ=0.000000D+00 E= 1.003464D+00
MO Center= -9.3D-01, 2.2D-01, -4.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.565212 11 C s 371 11.005031 12 C py
68 8.858039 3 C s 315 -8.795979 10 C s
369 -8.508428 12 C s 370 7.721731 12 C px
186 -7.539216 7 C py 342 7.513578 11 C py
39 -6.987253 2 C s 40 -6.045850 2 C px
Vector 202 Occ=0.000000D+00 E= 1.010907D+00
MO Center= -2.7D-01, -3.7D-01, -3.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.157825 6 C s 97 -10.140252 4 C s
184 -8.860565 7 C s 39 -7.116156 2 C s
189 7.131295 7 C px 186 -6.612836 7 C py
283 -6.402014 9 C px 156 5.729571 6 C px
128 5.514813 5 C py 369 4.391279 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026609D+00
MO Center= -7.9D-01, 3.7D-02, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.922649 2 C s 68 -14.705085 3 C s
311 14.503862 10 C s 282 -13.246959 9 C s
97 13.041052 4 C s 184 11.777235 7 C s
369 -11.559577 12 C s 126 -10.564351 5 C s
340 -10.533191 11 C s 185 -8.254118 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032445D+00
MO Center= -9.9D-01, -4.7D-01, -5.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.668040 10 C pz 162 1.618003 6 C pz
343 1.583561 11 C pz 376 -1.211329 12 C pz
71 -1.019694 3 C pz 329 -0.945372 10 C dyz
42 0.932858 2 C pz 358 -0.877399 11 C dyz
267 0.869228 8 Br fxyz 158 -0.760920 6 C pz
Vector 205 Occ=0.000000D+00 E= 1.044937D+00
MO Center= -4.0D-01, 1.9D+00, -3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.003419 4 C pz 129 -1.622155 5 C pz
71 -1.485302 3 C pz 144 -0.877691 5 C dyz
104 -0.869554 4 C pz 408 0.785940 14 H pz
86 -0.741920 3 C dyz 115 -0.699689 4 C dyz
428 0.691606 16 H pz 270 -0.681062 8 Br fyyz
Vector 206 Occ=0.000000D+00 E= 1.062796D+00
MO Center= -3.2D+00, 1.1D+00, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.733859 7 C s 282 -9.044096 9 C s
369 8.905429 12 C s 340 -8.555418 11 C s
14 -7.404765 1 O s 311 6.665722 10 C s
44 -6.610413 2 C px 155 -4.701594 6 C s
39 4.255758 2 C s 315 4.084052 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078973D+00
MO Center= -9.0D-01, -1.6D-01, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.907996 6 C pz 187 -2.785077 7 C pz
372 -2.120296 12 C pz 285 2.079340 9 C pz
129 -1.759166 5 C pz 343 1.547350 11 C pz
314 -1.482685 10 C pz 265 1.311598 8 Br fxxz
46 1.237775 2 C pz 17 -0.844695 1 O pz
Vector 208 Occ=0.000000D+00 E= 1.081656D+00
MO Center= 1.6D+00, -1.9D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 20.372494 8 Br s 189 -15.388506 7 C px
369 -14.468753 12 C s 311 -9.870986 10 C s
156 -8.231082 6 C px 282 7.522896 9 C s
370 -7.290248 12 C px 188 -7.162677 7 C s
223 -6.867741 8 Br px 155 6.662422 6 C s
Vector 209 Occ=0.000000D+00 E= 1.088004D+00
MO Center= -6.8D-01, 5.6D-01, -4.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.159406 8 Br s 387 -0.992190 12 C dyz
173 -0.978828 6 C dyz 129 0.911953 5 C pz
343 -0.879435 11 C pz 100 -0.854438 4 C pz
418 0.842612 15 H pz 372 0.768977 12 C pz
189 -0.724736 7 C px 158 -0.701508 6 C pz
Vector 210 Occ=0.000000D+00 E= 1.095679D+00
MO Center= 3.9D-01, -1.1D-02, -3.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.596939 3 C s 155 -12.671421 6 C s
210 -12.069519 8 Br s 97 -11.233861 4 C s
370 8.720328 12 C px 39 -7.544022 2 C s
223 7.492362 8 Br px 126 7.227236 5 C s
184 6.920891 7 C s 41 -6.782569 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112544D+00
MO Center= -8.1D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.278009 2 C pz 265 -1.241241 8 Br fxxz
267 -1.076728 8 Br fxyz 298 1.078391 9 C dxz
42 1.030333 2 C pz 55 1.033260 2 C dxz
376 -0.987120 12 C pz 285 -0.918797 9 C pz
314 0.871306 10 C pz 202 -0.850852 7 C dyz
Vector 212 Occ=0.000000D+00 E= 1.122491D+00
MO Center= -5.6D-01, 6.4D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.582530 12 C s 39 -9.455816 2 C s
156 8.314940 6 C px 340 -7.666300 11 C s
184 -6.449518 7 C s 97 -5.988527 4 C s
186 -5.056206 7 C py 223 -4.185967 8 Br px
128 3.952719 5 C py 341 -3.949410 11 C px
Vector 213 Occ=0.000000D+00 E= 1.128760D+00
MO Center= -8.8D-01, 5.7D-01, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.767559 2 C s 184 -10.131601 7 C s
155 9.261300 6 C s 370 9.263371 12 C px
68 -8.927135 3 C s 186 -8.771626 7 C py
371 -8.524694 12 C py 156 8.476587 6 C px
369 -7.747566 12 C s 10 -7.172235 1 O s
Vector 214 Occ=0.000000D+00 E= 1.132962D+00
MO Center= -3.1D-01, 8.5D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.419388 5 C s 68 23.492836 3 C s
97 -23.549968 4 C s 155 -20.638393 6 C s
127 -13.337252 5 C px 99 10.949811 4 C py
157 -9.169987 6 C py 41 -8.864289 2 C py
70 -7.769797 3 C py 39 -6.586778 2 C s
Vector 215 Occ=0.000000D+00 E= 1.138965D+00
MO Center= -2.6D+00, 9.9D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.768017 5 C s 46 2.686975 2 C pz
376 -2.649007 12 C pz 97 2.103376 4 C s
68 -2.038106 3 C s 13 1.940033 1 O pz
372 1.851864 12 C pz 158 -1.794258 6 C pz
155 1.760540 6 C s 17 -1.378875 1 O pz
Vector 216 Occ=0.000000D+00 E= 1.143182D+00
MO Center= -8.2D-01, 1.7D-02, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.454795 11 C s 155 -15.220021 6 C s
282 14.069473 9 C s 311 -10.745786 10 C s
97 -10.511006 4 C s 370 10.482664 12 C px
371 8.076302 12 C py 126 7.566421 5 C s
184 -7.256239 7 C s 156 7.154488 6 C px
Vector 217 Occ=0.000000D+00 E= 1.155514D+00
MO Center= -9.4D-01, -6.3D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.141482 2 C s 282 -10.207549 9 C s
210 7.563217 8 Br s 126 -6.434291 5 C s
315 6.332202 10 C s 370 6.288882 12 C px
97 6.079185 4 C s 41 -5.888243 2 C py
371 -5.549883 12 C py 223 -5.378931 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159046D+00
MO Center= -3.4D-01, -3.6D-01, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.858803 8 Br fxxz 219 -1.628046 8 Br pz
187 -1.417893 7 C pz 162 -1.130929 6 C pz
356 -1.120357 11 C dxz 376 1.106809 12 C pz
200 -0.924793 7 C dxz 158 0.901720 6 C pz
216 -0.858572 8 Br pz 249 -0.844211 8 Br dxz
Vector 219 Occ=0.000000D+00 E= 1.165687D+00
MO Center= -5.9D-01, 7.1D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.549211 4 C s 39 10.751598 2 C s
184 -8.339297 7 C s 370 7.419109 12 C px
369 -6.962503 12 C s 282 6.737881 9 C s
156 5.935751 6 C px 315 -5.036166 10 C s
41 -4.804580 2 C py 371 -4.707897 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171411D+00
MO Center= -7.3D-01, -6.8D-03, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.577632 12 C s 126 15.133396 5 C s
340 -12.792919 11 C s 155 -12.099073 6 C s
184 10.676503 7 C s 282 -7.169907 9 C s
39 -5.350931 2 C s 127 -5.079889 5 C px
342 -5.056331 11 C py 341 -4.783934 11 C px
Vector 221 Occ=0.000000D+00 E= 1.176068D+00
MO Center= -7.1D-01, -5.3D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.742858 10 C s 340 -19.626744 11 C s
282 -17.119520 9 C s 126 16.104699 5 C s
369 14.535000 12 C s 97 -12.369864 4 C s
313 11.483703 10 C py 155 -11.379916 6 C s
184 10.916901 7 C s 39 -10.215782 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203715D+00
MO Center= -5.0D-01, -3.4D-02, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.140121 9 C s 311 -17.177066 10 C s
340 14.039840 11 C s 369 -10.919011 12 C s
39 10.487119 2 C s 184 -9.531185 7 C s
186 8.153705 7 C py 155 7.544958 6 C s
189 -7.398100 7 C px 160 6.755269 6 C px
Vector 223 Occ=0.000000D+00 E= 1.209841D+00
MO Center= -4.4D-01, 6.7D-01, -3.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.619282 12 C s 155 -16.821782 6 C s
126 -12.986565 5 C s 156 12.638558 6 C px
340 -10.896373 11 C s 370 10.663955 12 C px
39 10.279640 2 C s 282 -9.969941 9 C s
311 9.523623 10 C s 371 -9.107697 12 C py
Vector 224 Occ=0.000000D+00 E= 1.218168D+00
MO Center= -9.2D-01, 5.1D-01, 1.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.204562 2 C s 370 4.014256 12 C px
155 -3.889654 6 C s 41 -3.240394 2 C py
68 2.674101 3 C s 340 2.314514 11 C s
189 -1.922653 7 C px 156 1.796287 6 C px
57 -1.628039 2 C dyz 144 -1.423306 5 C dyz
Vector 225 Occ=0.000000D+00 E= 1.220031D+00
MO Center= -1.3D+00, 1.1D+00, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -15.986904 6 C s 39 15.506571 2 C s
370 13.873674 12 C px 41 -12.320269 2 C py
68 11.400567 3 C s 340 7.953955 11 C s
14 -5.778109 1 O s 369 -5.701350 12 C s
69 -4.672901 3 C px 44 -4.605558 2 C px
Vector 226 Occ=0.000000D+00 E= 1.229170D+00
MO Center= 4.5D-02, 2.1D-01, -3.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.375452 12 C s 282 19.236188 9 C s
186 15.755926 7 C py 184 14.147857 7 C s
156 -13.569184 6 C px 189 11.174616 7 C px
157 10.648045 6 C py 39 9.076737 2 C s
97 -8.118196 4 C s 311 -7.242809 10 C s
Vector 227 Occ=0.000000D+00 E= 1.244958D+00
MO Center= -5.1D-01, -1.2D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.391925 5 C s 97 -10.893060 4 C s
156 -9.572262 6 C px 369 -9.237103 12 C s
370 -8.970101 12 C px 155 8.031827 6 C s
68 7.547561 3 C s 184 5.751908 7 C s
40 -5.074358 2 C px 185 4.594424 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249622D+00
MO Center= -6.6D-01, 4.7D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.173111 4 C s 369 -25.801111 12 C s
68 -23.476529 3 C s 39 21.032637 2 C s
157 20.361831 6 C py 371 -19.810915 12 C py
184 18.639889 7 C s 126 -16.386360 5 C s
186 14.986731 7 C py 40 14.034897 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266356D+00
MO Center= -1.0D+00, 1.1D+00, -5.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 -1.724757 9 C s 142 1.572266 5 C dxz
157 1.457480 6 C py 311 1.372796 10 C s
84 1.354771 3 C dxz 68 -1.331258 3 C s
184 1.309073 7 C s 39 1.288156 2 C s
126 -1.234467 5 C s 376 -1.232247 12 C pz
Vector 230 Occ=0.000000D+00 E= 1.269267D+00
MO Center= -7.2D-01, 2.0D-01, -4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.170919 9 C s 311 -25.400635 10 C s
369 -24.823376 12 C s 155 19.196267 6 C s
185 18.152583 7 C px 184 -17.823037 7 C s
340 17.571235 11 C s 157 -17.006716 6 C py
156 -15.650550 6 C px 370 -14.403918 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275904D+00
MO Center= -1.0D+00, 4.9D-01, -5.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.871757 6 C s 369 -20.360716 12 C s
68 -19.486887 3 C s 126 -18.330046 5 C s
39 15.044023 2 C s 40 14.380158 2 C px
97 14.442601 4 C s 370 -11.929916 12 C px
371 -10.687199 12 C py 156 -10.254843 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288493D+00
MO Center= -1.0D+00, -2.6D-01, -4.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 38.015468 7 C s 340 -36.950654 11 C s
157 25.271997 6 C py 371 -21.316211 12 C py
126 -19.883125 5 C s 311 19.942742 10 C s
282 -17.672437 9 C s 185 -16.368055 7 C px
39 15.080289 2 C s 155 -13.969815 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300986D+00
MO Center= -8.3D-01, 1.1D-01, -6.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.939426 9 C dxz 84 -1.577067 3 C dxz
387 1.578778 12 C dyz 327 1.516237 10 C dxz
113 -1.335298 4 C dxz 340 -1.184186 11 C s
173 -1.061456 6 C dyz 184 0.889856 7 C s
39 0.821984 2 C s 371 -0.812227 12 C py
Vector 234 Occ=0.000000D+00 E= 1.308112D+00
MO Center= -6.8D-01, 6.9D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.012443 7 C s 155 -14.649238 6 C s
39 -12.436773 2 C s 157 12.106481 6 C py
97 10.986706 4 C s 185 -10.731841 7 C px
98 -7.244107 4 C px 315 7.230553 10 C s
369 7.183133 12 C s 69 -6.451539 3 C px
Vector 235 Occ=0.000000D+00 E= 1.310863D+00
MO Center= -2.4D-01, -3.6D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.780358 12 C s 126 7.892633 5 C s
311 -7.241113 10 C s 342 -7.091048 11 C py
97 -5.586265 4 C s 312 5.098673 10 C px
39 -4.265606 2 C s 340 -4.044906 11 C s
130 -3.674563 5 C s 68 -3.567845 3 C s
Vector 236 Occ=0.000000D+00 E= 1.321723D+00
MO Center= -6.2D-01, 3.2D-01, -4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.684589 3 C dyz 329 -1.587155 10 C dyz
376 -1.469442 12 C pz 265 1.443081 8 Br fxxz
171 1.277402 6 C dxz 162 1.132685 6 C pz
115 -1.093065 4 C dyz 327 1.096766 10 C dxz
358 -0.994040 11 C dyz 57 0.921290 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326446D+00
MO Center= -9.1D-01, 9.0D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.985350 6 C s 39 -9.583868 2 C s
68 9.375011 3 C s 315 -7.519612 10 C s
101 6.215296 4 C s 126 -5.951299 5 C s
369 5.620464 12 C s 40 -5.436242 2 C px
344 -5.089754 11 C s 184 4.963946 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341816D+00
MO Center= -7.1D-01, -3.7D-01, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.120544 7 C s 311 12.401243 10 C s
126 -11.930835 5 C s 282 -10.728461 9 C s
157 10.126550 6 C py 315 -9.016162 10 C s
156 -8.150808 6 C px 283 7.983501 9 C px
130 7.681905 5 C s 41 7.332780 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353942D+00
MO Center= -1.7D-01, 4.0D-01, -2.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.391579 5 C py 156 10.373276 6 C px
126 -6.517143 5 C s 185 -5.864028 7 C px
98 -5.820586 4 C px 39 -5.367520 2 C s
97 -5.341412 4 C s 184 4.902083 7 C s
68 4.368457 3 C s 70 -4.087533 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360069D+00
MO Center= -7.3D-01, 1.4D-01, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.779643 7 C dyz 162 1.726110 6 C pz
358 1.654424 11 C dyz 385 1.582544 12 C dxz
144 -1.396451 5 C dyz 113 1.359999 4 C dxz
327 -1.177936 10 C dxz 267 1.048259 8 Br fxyz
158 -1.036887 6 C pz 191 -0.979371 7 C pz
Vector 241 Occ=0.000000D+00 E= 1.371997D+00
MO Center= -4.2D-01, 3.2D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 28.062437 6 C s 97 16.189682 4 C s
126 -14.422061 5 C s 369 -13.809928 12 C s
311 -12.871142 10 C s 186 -11.999426 7 C py
68 -8.464385 3 C s 283 -8.283991 9 C px
315 7.448907 10 C s 40 6.045573 2 C px
Vector 242 Occ=0.000000D+00 E= 1.377836D+00
MO Center= -5.8D-01, 5.1D-01, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.748183 3 C s 39 19.813291 2 C s
126 -19.262798 5 C s 155 17.217829 6 C s
340 -12.573434 11 C s 371 -11.949812 12 C py
156 11.527198 6 C px 40 11.166912 2 C px
97 10.964955 4 C s 311 8.288039 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389829D+00
MO Center= -5.1D-01, 9.6D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.068682 10 C s 312 7.354888 10 C px
342 -6.771566 11 C py 340 -6.687893 11 C s
283 6.545203 9 C px 128 5.966613 5 C py
184 -5.811702 7 C s 69 -5.773124 3 C px
98 -5.541740 4 C px 282 -4.760667 9 C s
Vector 244 Occ=0.000000D+00 E= 1.397216D+00
MO Center= -8.8D-01, -2.6D-01, -5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.343414 4 C s 68 -14.096020 3 C s
126 -8.678513 5 C s 282 6.825600 9 C s
39 5.606276 2 C s 99 -5.586403 4 C py
40 5.531736 2 C px 371 -4.692496 12 C py
70 4.355247 3 C py 127 4.084564 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404013D+00
MO Center= -1.6D-01, -6.3D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.448390 12 C px 342 14.856487 11 C py
312 -12.991174 10 C px 283 -11.539673 9 C px
126 10.638285 5 C s 155 -9.270820 6 C s
186 -8.267599 7 C py 156 8.042117 6 C px
157 -7.238194 6 C py 189 -7.147278 7 C px
Vector 246 Occ=0.000000D+00 E= 1.426245D+00
MO Center= -9.5D-01, 4.8D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.992496 6 C s 184 -16.821412 7 C s
369 -11.187169 12 C s 126 8.444860 5 C s
39 -8.315055 2 C s 185 7.930012 7 C px
157 -7.531493 6 C py 340 -7.307044 11 C s
311 6.440199 10 C s 98 -5.984540 4 C px
Vector 247 Occ=0.000000D+00 E= 1.436811D+00
MO Center= -7.7D-01, -1.6D-02, -5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.368362 8 Br fxxz 200 2.252266 7 C dxz
356 -1.836595 11 C dxz 387 -1.671949 12 C dyz
86 1.249837 3 C dyz 155 -1.180537 6 C s
300 1.098857 9 C dyz 42 1.060927 2 C pz
55 1.019852 2 C dxz 219 0.992633 8 Br pz
Vector 248 Occ=0.000000D+00 E= 1.451117D+00
MO Center= -1.1D+00, 8.7D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.995559 4 C s 282 -8.782660 9 C s
40 -6.732463 2 C px 369 6.142128 12 C s
10 -5.604234 1 O s 370 5.605999 12 C px
340 5.195606 11 C s 14 -4.099050 1 O s
155 -4.101300 6 C s 312 4.085196 10 C px
Vector 249 Occ=0.000000D+00 E= 1.455813D+00
MO Center= -1.7D+00, 4.9D-01, -8.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.467700 3 C s 340 -9.815752 11 C s
39 -7.655691 2 C s 155 6.993448 6 C s
184 -4.400510 7 C s 189 3.709642 7 C px
14 3.629446 1 O s 371 -3.573918 12 C py
313 3.504335 10 C py 287 -3.237397 9 C px
Vector 250 Occ=0.000000D+00 E= 1.469232D+00
MO Center= -2.0D+00, 3.5D-01, -8.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.843250 12 C s 39 17.450323 2 C s
371 -12.155439 12 C py 184 10.227552 7 C s
41 -8.548259 2 C py 157 7.087972 6 C py
40 6.718963 2 C px 68 -6.720236 3 C s
282 -4.921938 9 C s 69 -4.575137 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479282D+00
MO Center= -8.7D-01, 4.0D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.034813 5 C py 282 -10.760566 9 C s
157 10.705675 6 C py 371 -10.257791 12 C py
156 9.867756 6 C px 41 -9.758063 2 C py
184 9.617451 7 C s 370 8.250275 12 C px
340 7.987861 11 C s 99 6.862191 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482851D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.986106 3 C s 39 -23.223013 2 C s
184 -12.048437 7 C s 97 -11.689231 4 C s
40 -10.876245 2 C px 10 -8.499772 1 O s
282 7.863224 9 C s 70 -6.960219 3 C py
369 6.881180 12 C s 371 6.779800 12 C py
Vector 253 Occ=0.000000D+00 E= 1.493151D+00
MO Center= -8.0D-01, 5.8D-01, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.339847 4 C dyz 86 -1.961737 3 C dyz
300 1.949999 9 C dyz 329 -1.619730 10 C dyz
68 1.535983 3 C s 202 1.384519 7 C dyz
57 -1.362426 2 C dyz 142 -1.352687 5 C dxz
358 -1.332614 11 C dyz 144 1.299413 5 C dyz
Vector 254 Occ=0.000000D+00 E= 1.495131D+00
MO Center= -8.2D-01, -1.2D-03, -5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.987709 10 C dyz 356 -1.960366 11 C dxz
142 -1.762302 5 C dxz 113 1.734792 4 C dxz
162 1.721815 6 C pz 376 -1.687955 12 C pz
84 1.459913 3 C dxz 300 -1.455184 9 C dyz
327 1.412275 10 C dxz 115 1.232495 4 C dyz
Vector 255 Occ=0.000000D+00 E= 1.500296D+00
MO Center= -6.4D-01, -9.4D-02, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.518164 7 C s 282 -13.816534 9 C s
157 -9.483879 6 C py 369 -9.284051 12 C s
39 7.443410 2 C s 186 -6.950535 7 C py
128 -6.008935 5 C py 284 -6.036706 9 C py
371 5.938543 12 C py 311 5.017319 10 C s
Vector 256 Occ=0.000000D+00 E= 1.507887D+00
MO Center= -8.9D-01, 2.1D-01, -5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.326834 6 C s 370 -8.619893 12 C px
282 8.070178 9 C s 340 -6.343512 11 C s
371 -6.084792 12 C py 156 -4.941203 6 C px
68 4.391770 3 C s 342 -4.298758 11 C py
157 3.970858 6 C py 41 3.378493 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534921D+00
MO Center= -4.6D-01, 1.7D+00, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.292646 12 C px 156 18.363102 6 C px
184 -13.991489 7 C s 128 12.231766 5 C py
97 -11.934595 4 C s 41 -11.586268 2 C py
340 10.611326 11 C s 68 9.403415 3 C s
369 -8.862778 12 C s 315 -8.270754 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549159D+00
MO Center= -1.3D+00, -9.8D-01, -7.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.888396 6 C s 369 -28.871097 12 C s
39 16.597082 2 C s 370 -14.538330 12 C px
126 -12.706839 5 C s 101 12.309849 4 C s
68 -11.306865 3 C s 156 -11.310352 6 C px
315 -11.252280 10 C s 97 11.107403 4 C s
Vector 259 Occ=0.000000D+00 E= 1.558096D+00
MO Center= -4.4D-01, 1.7D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 23.998692 6 C px 370 22.559461 12 C px
369 16.824016 12 C s 186 -13.247167 7 C py
342 12.149458 11 C py 126 -10.637681 5 C s
155 -10.111388 6 C s 311 8.896219 10 C s
371 8.263217 12 C py 97 7.272098 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567962D+00
MO Center= -9.0D-01, 5.8D-02, -5.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 43.058330 6 C s 369 -40.388261 12 C s
184 -31.677397 7 C s 282 25.199815 9 C s
39 24.924461 2 C s 311 -24.010922 10 C s
340 23.973016 11 C s 126 -22.479720 5 C s
68 -21.862493 3 C s 97 19.410342 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653687D+00
MO Center= -9.8D-01, 7.8D-01, -6.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.301393 10 C s 282 -7.470193 9 C s
369 6.812692 12 C s 340 -5.756702 11 C s
131 4.610700 5 C px 186 -4.527522 7 C py
74 -4.417052 3 C py 341 -4.119472 11 C px
156 3.884841 6 C px 155 -3.706667 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655708D+00
MO Center= -5.0D-01, 2.5D-01, -2.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.216244 6 C dyz 200 -2.270228 7 C dxz
387 -2.132881 12 C dyz 265 1.939275 8 Br fxxz
142 1.727278 5 C dxz 144 1.487972 5 C dyz
298 1.451073 9 C dxz 356 -1.429598 11 C dxz
113 -1.257564 4 C dxz 311 1.226636 10 C s
Vector 263 Occ=0.000000D+00 E= 1.672473D+00
MO Center= -7.3D-01, 7.1D-01, -4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.477697 11 C s 369 -7.163801 12 C s
126 -5.826860 5 C s 97 5.758325 4 C s
311 -5.405584 10 C s 155 5.224578 6 C s
161 4.464386 6 C py 103 4.112945 4 C py
342 3.815532 11 C py 375 3.812235 12 C py
Vector 264 Occ=0.000000D+00 E= 1.681316D+00
MO Center= -1.3D+00, 4.1D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.519897 4 C s 340 7.221440 11 C s
39 6.055044 2 C s 370 5.664153 12 C px
155 -5.488188 6 C s 185 -4.917858 7 C px
126 -4.673616 5 C s 156 4.221382 6 C px
157 4.204681 6 C py 68 -3.946745 3 C s
Vector 265 Occ=0.000000D+00 E= 1.713130D+00
MO Center= -5.2D-01, -2.7D-01, -3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.384542 12 C s 39 -5.895068 2 C s
126 -5.490405 5 C s 185 -3.603927 7 C px
157 3.584014 6 C py 287 -3.477992 9 C px
315 -3.462815 10 C s 41 3.319736 2 C py
430 3.272773 17 H s 282 -2.946901 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718478D+00
MO Center= -1.1D+00, 1.5D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.246700 6 C dxz 385 2.824534 12 C dxz
202 -2.671738 7 C dyz 358 2.085440 11 C dyz
298 -1.594143 9 C dxz 327 -1.543451 10 C dxz
144 1.435859 5 C dyz 300 -1.320928 9 C dyz
329 1.181080 10 C dyz 267 -1.148803 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740510D+00
MO Center= -1.2D+00, 7.0D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.542875 6 C s 184 -7.850736 7 C s
311 -7.732520 10 C s 126 -7.054314 5 C s
340 6.541275 11 C s 369 -6.156082 12 C s
97 6.090461 4 C s 209 5.854310 8 Br s
68 -4.810834 3 C s 282 4.745883 9 C s
Vector 268 Occ=0.000000D+00 E= 1.760374D+00
MO Center= 1.7D-01, -1.2D-01, -1.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.362577 5 C s 157 -9.249551 6 C py
186 -8.287566 7 C py 189 7.371683 7 C px
97 -7.005956 4 C s 39 -6.650194 2 C s
369 6.681202 12 C s 210 -6.079228 8 Br s
209 -5.989112 8 Br s 371 5.905904 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865483D+00
MO Center= -1.7D+00, 5.8D-01, -7.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.473470 12 C py 156 6.081848 6 C px
186 -5.882611 7 C py 68 5.794955 3 C s
40 -5.588035 2 C px 340 5.592291 11 C s
370 4.757826 12 C px 39 -4.503527 2 C s
369 4.472596 12 C s 157 -3.990967 6 C py
Vector 270 Occ=0.000000D+00 E= 1.905021D+00
MO Center= -2.5D+00, 1.4D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.489158 2 C dyz 385 -1.962874 12 C dxz
28 -1.715541 1 O dyz 84 1.623079 3 C dxz
171 -1.622721 6 C dxz 144 -1.506599 5 C dyz
113 1.326888 4 C dxz 387 1.173665 12 C dyz
209 1.151258 8 Br s 86 1.095017 3 C dyz
Vector 271 Occ=0.000000D+00 E= 1.915977D+00
MO Center= 2.7D-01, 1.3D+00, -3.4D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.865067 8 Br s 241 -8.412258 8 Br dxx
210 7.205514 8 Br s 208 -7.063218 8 Br s
126 6.702613 5 C s 246 -6.390851 8 Br dzz
244 -5.996091 8 Br dyy 157 -4.205051 6 C py
247 -3.969685 8 Br dxx 250 -3.695915 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930719D+00
MO Center= 4.2D-01, -5.6D-01, -7.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.655899 8 Br s 126 -10.843632 5 C s
68 -9.552618 3 C s 282 -9.370078 9 C s
155 9.093173 6 C s 97 8.857501 4 C s
371 -8.549206 12 C py 157 8.277649 6 C py
39 7.991825 2 C s 340 -7.970070 11 C s
Vector 273 Occ=0.000000D+00 E= 1.943120D+00
MO Center= -4.5D-01, -1.7D+00, -4.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 26.965649 8 Br s 210 11.241563 8 Br s
241 -9.668071 8 Br dxx 208 -8.915033 8 Br s
282 8.181461 9 C s 244 -8.121668 8 Br dyy
246 -8.114314 8 Br dzz 189 -5.317496 7 C px
312 -4.947215 10 C px 247 -4.896247 8 Br dxx
Vector 274 Occ=0.000000D+00 E= 1.970181D+00
MO Center= 7.8D-01, -1.4D-01, 7.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 42.898953 8 Br s 210 15.219219 8 Br s
208 -13.876277 8 Br s 241 -13.813646 8 Br dxx
244 -12.900078 8 Br dyy 246 -12.323656 8 Br dzz
156 -9.298956 6 C px 282 8.682372 9 C s
340 7.616748 11 C s 252 -7.521430 8 Br dzz
Vector 275 Occ=0.000000D+00 E= 1.990473D+00
MO Center= 2.2D+00, -7.5D-01, 7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -2.446604 8 Br dyz 239 2.405836 8 Br dyz
257 -2.327761 8 Br fxyz 97 -2.148202 4 C s
126 1.922874 5 C s 68 1.870435 3 C s
267 1.688854 8 Br fxyz 157 -1.460202 6 C py
39 -1.252351 2 C s 371 1.143306 12 C py
Vector 276 Occ=0.000000D+00 E= 1.991401D+00
MO Center= -2.3D-01, 1.7D+00, -4.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.107974 4 C s 126 -9.840091 5 C s
68 -9.578860 3 C s 157 7.274544 6 C py
39 6.264392 2 C s 69 -5.916412 3 C px
112 -5.614706 4 C dxy 371 -5.541419 12 C py
83 -5.047149 3 C dxy 127 4.907541 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014817D+00
MO Center= -1.8D+00, 8.8D-01, -6.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.507943 2 C dxz 311 -2.330766 10 C s
340 2.217587 11 C s 209 -2.181254 8 Br s
282 1.820515 9 C s 26 1.793077 1 O dxz
257 -1.706071 8 Br fxyz 387 -1.424828 12 C dyz
184 -1.343776 7 C s 267 1.260042 8 Br fxyz
Vector 278 Occ=0.000000D+00 E= 2.016792D+00
MO Center= -8.8D-01, -1.4D+00, -7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.004082 10 C s 209 11.217082 8 Br s
340 -11.019126 11 C s 282 -9.249953 9 C s
184 6.456575 7 C s 369 6.314820 12 C s
283 5.421862 9 C px 157 5.317939 6 C py
185 -5.296760 7 C px 326 -5.321425 10 C dxy
Vector 279 Occ=0.000000D+00 E= 2.038286D+00
MO Center= 2.4D+00, -8.9D-01, 6.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.248106 8 Br fyyz 270 -2.156342 8 Br fyyz
262 -1.191615 8 Br fzzz 257 0.969048 8 Br fxyz
272 0.893004 8 Br fzzz 267 -0.612993 8 Br fxyz
255 0.483231 8 Br fxxz 265 -0.466893 8 Br fxxz
144 -0.390612 5 C dyz 385 -0.386722 12 C dxz
Vector 280 Occ=0.000000D+00 E= 2.064920D+00
MO Center= 2.7D-01, 7.3D-02, -1.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.770240 8 Br s 210 4.584355 8 Br s
241 -3.805473 8 Br dxx 246 -3.780178 8 Br dzz
370 -3.737083 12 C px 208 -3.592917 8 Br s
340 -3.527141 11 C s 315 3.457597 10 C s
188 -3.196546 7 C s 244 -2.585348 8 Br dyy
Vector 281 Occ=0.000000D+00 E= 2.068429D+00
MO Center= 1.9D+00, -6.0D-01, 5.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.186424 8 Br fxyz 267 -2.927209 8 Br fxyz
243 -1.584109 8 Br dxz 219 1.395708 8 Br pz
255 -1.345397 8 Br fxxz 237 1.295477 8 Br dxz
162 -1.061039 6 C pz 55 0.897500 2 C dxz
191 0.875611 7 C pz 245 -0.872207 8 Br dyz
Vector 282 Occ=0.000000D+00 E= 2.075032D+00
MO Center= 2.0D+00, -9.4D-01, 5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.693178 8 Br pz 243 -2.650480 8 Br dxz
255 -2.262729 8 Br fxxz 237 2.185629 8 Br dxz
257 -2.094504 8 Br fxyz 216 1.544617 8 Br pz
270 -1.482945 8 Br fyyz 267 1.373239 8 Br fxyz
265 1.128087 8 Br fxxz 191 1.054755 7 C pz
Vector 283 Occ=0.000000D+00 E= 2.083964D+00
MO Center= 1.5D+00, -9.6D-01, 2.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.100747 8 Br s 210 6.914446 8 Br s
244 -6.360374 8 Br dyy 208 -6.056849 8 Br s
282 5.960206 9 C s 184 -5.231338 7 C s
241 -5.078695 8 Br dxx 246 -4.962166 8 Br dzz
311 -4.928049 10 C s 340 4.383600 11 C s
Vector 284 Occ=0.000000D+00 E= 2.106616D+00
MO Center= 7.2D-01, -3.0D-01, 2.2D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.782248 8 Br s 210 12.129561 8 Br s
369 -10.518271 12 C s 246 -9.686422 8 Br dzz
208 -9.519209 8 Br s 244 -8.485884 8 Br dyy
156 -8.257760 6 C px 241 -7.186639 8 Br dxx
370 -6.331331 12 C px 250 -5.569661 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.115998D+00
MO Center= 2.4D+00, -8.7D-01, 6.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.904535 8 Br fxxz 265 -2.450492 8 Br fxxz
243 -1.654918 8 Br dxz 260 -1.412996 8 Br fyyz
249 1.340258 8 Br dxz 237 1.211679 8 Br dxz
209 -1.158030 8 Br s 219 1.147545 8 Br pz
376 -1.040808 12 C pz 262 -0.986708 8 Br fzzz
Vector 286 Occ=0.000000D+00 E= 2.124606D+00
MO Center= 1.4D+00, -8.0D-02, 3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.567850 7 C px 155 4.374132 6 C s
169 3.017303 6 C dxx 141 2.808921 5 C dxy
383 -2.728548 12 C dxx 315 -2.527852 10 C s
157 -2.443291 6 C py 186 -2.420613 7 C py
218 -2.421614 8 Br py 188 2.336339 7 C s
Vector 287 Occ=0.000000D+00 E= 2.146380D+00
MO Center= 9.8D-01, -4.5D-01, 1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.304108 8 Br s 155 6.899186 6 C s
186 -6.775368 7 C py 184 -6.550007 7 C s
218 5.285159 8 Br py 157 -5.242389 6 C py
210 4.974782 8 Br s 156 3.501101 6 C px
283 -3.428026 9 C px 246 -3.370923 8 Br dzz
Vector 288 Occ=0.000000D+00 E= 2.180682D+00
MO Center= -5.5D-01, 1.6D-01, -3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.542445 12 C dyy 97 -4.263851 4 C s
68 4.042541 3 C s 40 -3.993495 2 C px
282 -3.649586 9 C s 126 3.614073 5 C s
430 -3.304832 17 H s 297 -3.172064 9 C dxy
315 -3.082276 10 C s 14 -2.922793 1 O s
Vector 289 Occ=0.000000D+00 E= 2.217840D+00
MO Center= 1.4D+00, -1.5D-01, 3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.116997 8 Br s 155 -9.041928 6 C s
186 7.524358 7 C py 340 6.504852 11 C s
282 6.093386 9 C s 218 -5.927769 8 Br py
210 5.479298 8 Br s 189 -5.149254 7 C px
156 -4.261024 6 C px 311 -3.540829 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249582D+00
MO Center= -7.5D-01, 6.2D-01, -4.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.776937 8 Br s 140 8.051615 5 C dxx
420 -7.120139 16 H s 122 6.441010 5 C s
114 -5.794401 4 C dyy 410 5.301208 15 H s
93 -5.084092 4 C s 210 4.856601 8 Br s
172 -4.418518 6 C dyy 126 -4.390867 5 C s
Vector 291 Occ=0.000000D+00 E= 2.255194D+00
MO Center= 1.0D+00, -1.3D-01, 1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.601505 8 Br s 210 7.371628 8 Br s
155 -6.604846 6 C s 244 -4.985757 8 Br dyy
208 -4.893248 8 Br s 400 -4.782196 14 H s
223 -4.734005 8 Br px 246 -4.639848 8 Br dzz
268 4.233027 8 Br fxzz 83 -4.039758 3 C dxy
Vector 292 Occ=0.000000D+00 E= 2.295877D+00
MO Center= -4.1D-01, -1.8D-01, -3.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.612059 10 C dyy 440 -7.557844 18 H s
209 7.472504 8 Br s 307 7.171283 10 C s
354 -6.583340 11 C dxx 410 -5.578481 15 H s
450 5.602523 19 H s 336 -5.365447 11 C s
400 5.311729 14 H s 114 5.032165 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339284D+00
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.574527 8 Br pz 216 15.221799 8 Br pz
222 -8.921631 8 Br pz 265 -8.664780 8 Br fxxz
270 -8.651146 8 Br fyyz 272 -8.651048 8 Br fzzz
255 -7.517506 8 Br fxxz 260 -7.487125 8 Br fyyz
262 -7.484969 8 Br fzzz 225 4.692701 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344980D+00
MO Center= -1.3D-01, -1.8D-01, -2.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.288691 8 Br s 210 10.452495 8 Br s
184 -8.704394 7 C s 223 -6.494595 8 Br px
450 -6.222658 19 H s 39 -6.126631 2 C s
354 5.973605 11 C dxx 217 -5.929542 8 Br px
189 -5.626654 7 C px 384 5.041955 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368300D+00
MO Center= -1.5D+00, 6.0D-01, -7.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.335853 1 O s 184 -7.161091 7 C s
390 -6.897695 13 H s 155 6.848235 6 C s
218 5.868830 8 Br py 140 5.284490 5 C dxx
420 -5.292199 16 H s 12 4.573778 1 O py
170 4.464473 6 C dxy 311 -4.414161 10 C s
Vector 296 Occ=0.000000D+00 E= 2.407078D+00
MO Center= -2.1D-01, 2.2D-01, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.050612 8 Br s 10 -7.163915 1 O s
184 -7.063258 7 C s 210 6.213892 8 Br s
218 5.815130 8 Br py 223 -5.051648 8 Br px
217 -4.155604 8 Br px 390 3.808334 13 H s
384 3.675421 12 C dxy 254 -3.569657 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.437874D+00
MO Center= -2.2D+00, 7.8D-01, -9.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.312650 8 Br s 10 -10.319397 1 O s
39 -8.126677 2 C s 53 7.737622 2 C dxx
354 7.678684 11 C dxx 369 7.119474 12 C s
450 -6.952196 19 H s 68 6.898272 3 C s
440 6.871147 18 H s 311 6.292086 10 C s
Vector 298 Occ=0.000000D+00 E= 2.483697D+00
MO Center= 7.5D-02, 5.0D-01, -1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.390741 5 C s 97 -9.242979 4 C s
140 -7.974205 5 C dxx 282 -7.746341 9 C s
410 -7.739395 15 H s 420 7.524154 16 H s
112 6.895556 4 C dxy 114 6.304367 4 C dyy
209 6.077666 8 Br s 186 -5.731281 7 C py
Vector 299 Occ=0.000000D+00 E= 2.496545D+00
MO Center= 5.0D-01, -1.7D-01, -3.5D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.940131 8 Br s 210 8.870012 8 Br s
185 -8.069192 7 C px 246 -5.915758 8 Br dzz
244 -5.832573 8 Br dyy 184 -5.578721 7 C s
208 -5.431243 8 Br s 217 -5.415818 8 Br px
170 5.280249 6 C dxy 189 -5.000945 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541207D+00
MO Center= 1.2D+00, -5.0D-01, 2.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 21.110675 8 Br py 215 12.089205 8 Br py
264 -7.971615 8 Br fxxy 184 7.272601 7 C s
221 -7.177311 8 Br py 269 -7.173230 8 Br fyyy
271 -7.094889 8 Br fyzz 311 6.928899 10 C s
209 -6.694690 8 Br s 210 -6.725320 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562961D+00
MO Center= -1.5D+00, 1.0D+00, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.305272 8 Br py 68 8.613013 3 C s
97 -8.337176 4 C s 215 7.040869 8 Br py
189 6.347148 7 C px 83 6.069645 3 C dxy
209 -5.744430 8 Br s 54 5.689013 2 C dxy
112 5.667407 4 C dxy 160 -5.585461 6 C px
Vector 302 Occ=0.000000D+00 E= 2.612537D+00
MO Center= -3.2D-01, 7.9D-02, -3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.645415 8 Br s 217 9.312316 8 Br px
170 9.123943 6 C dxy 184 9.125129 7 C s
209 -8.925238 8 Br s 384 8.875584 12 C dxy
189 7.239523 7 C px 223 6.248308 8 Br px
155 -5.420537 6 C s 214 5.386714 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.632431D+00
MO Center= -7.9D-01, 6.4D-01, -4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.345755 8 Br pz 216 1.353161 8 Br pz
265 -1.020939 8 Br fxxz 272 -0.882606 8 Br fzzz
270 -0.874254 8 Br fyyz 222 -0.837902 8 Br pz
217 -0.810739 8 Br px 170 -0.746723 6 C dxy
384 -0.725576 12 C dxy 225 0.693614 8 Br pz
Vector 304 Occ=0.000000D+00 E= 2.649319D+00
MO Center= -8.2D-01, -1.8D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.603186 7 C pz 310 0.591204 10 C pz
219 0.562592 8 Br pz 281 0.556597 9 C pz
38 -0.542306 2 C pz 306 -0.520745 10 C pz
191 0.508999 7 C pz 96 -0.505701 4 C pz
179 -0.507562 7 C pz 339 0.502404 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778597D+00
MO Center= -1.8D+00, 8.5D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.957973 8 Br px 209 10.938729 8 Br s
214 6.856984 8 Br px 189 5.278099 7 C px
263 -4.273094 8 Br fxxx 266 -4.155461 8 Br fxyy
268 -4.167276 8 Br fxzz 210 -4.132086 8 Br s
220 -4.039509 8 Br px 39 3.955452 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791585D+00
MO Center= -1.6D+00, 4.0D-01, -8.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.191733 8 Br px 209 1.101140 8 Br s
376 -1.000638 12 C pz 67 0.924360 3 C pz
339 -0.856272 11 C pz 162 0.769037 6 C pz
63 -0.685279 3 C pz 214 0.683480 8 Br px
335 0.640475 11 C pz 368 -0.605309 12 C pz
Vector 307 Occ=0.000000D+00 E= 2.807432D+00
MO Center= -6.8D-01, -4.2D-01, -5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.105086 8 Br s 217 1.660308 8 Br px
214 0.950888 8 Br px 183 -0.913480 7 C pz
310 0.891828 10 C pz 96 0.744865 4 C pz
208 -0.678388 8 Br s 179 0.667075 7 C pz
306 -0.662560 10 C pz 339 0.660583 11 C pz
Vector 308 Occ=0.000000D+00 E= 2.813284D+00
MO Center= 2.3D-01, 1.4D-01, 5.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.566183 8 Br s 217 16.982503 8 Br px
214 9.727300 8 Br px 208 -6.426061 8 Br s
263 -6.294755 8 Br fxxx 241 -6.055954 8 Br dxx
282 6.073734 9 C s 268 -5.973006 8 Br fxzz
246 -5.778817 8 Br dzz 220 -5.702924 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.819654D+00
MO Center= -3.9D-01, 1.3D+00, -4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.007647 8 Br s 217 4.390618 8 Br px
214 2.514581 8 Br px 282 1.666546 9 C s
208 -1.652001 8 Br s 263 -1.606969 8 Br fxxx
241 -1.581958 8 Br dxx 268 -1.534563 8 Br fxzz
220 -1.470151 8 Br px 246 -1.473032 8 Br dzz
Vector 310 Occ=0.000000D+00 E= 2.838236D+00
MO Center= -8.4D-01, -5.9D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.100077 9 C pz 162 -0.823144 6 C pz
277 -0.784562 9 C pz 376 0.771419 12 C pz
368 0.765103 12 C pz 267 0.659709 8 Br fxyz
202 0.572939 7 C dyz 364 -0.540052 12 C pz
154 -0.530644 6 C pz 96 0.520684 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841677D+00
MO Center= -7.9D-01, 7.5D-01, -5.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.882337 5 C pz 67 -0.700260 3 C pz
310 0.684269 10 C pz 121 -0.627559 5 C pz
96 -0.577471 4 C pz 339 -0.558800 11 C pz
38 0.547511 2 C pz 63 0.505404 3 C pz
306 -0.488818 10 C pz 46 0.486079 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895478D+00
MO Center= -6.6D-01, 1.8D+00, -4.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.882465 12 C s 156 6.277264 6 C px
370 5.709006 12 C px 217 -5.420163 8 Br px
40 -4.634175 2 C px 155 -4.539286 6 C s
410 4.206834 15 H s 10 -4.128265 1 O s
68 3.905216 3 C s 189 -3.305906 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917045D+00
MO Center= -1.0D+00, -1.1D+00, -6.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.026006 8 Br s 155 -8.670160 6 C s
185 -6.331326 7 C px 39 6.259279 2 C s
217 5.235492 8 Br px 440 -4.983582 18 H s
157 4.658013 6 C py 184 4.584921 7 C s
370 4.079273 12 C px 208 -3.918449 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925471D+00
MO Center= -9.0D-01, 3.0D-01, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.029416 6 C pz 154 0.981988 6 C pz
38 -0.788968 2 C pz 368 0.780575 12 C pz
150 -0.650933 6 C pz 202 -0.608953 7 C dyz
183 -0.604551 7 C pz 281 -0.586261 9 C pz
376 -0.583535 12 C pz 34 0.546289 2 C pz
Vector 315 Occ=0.000000D+00 E= 3.026435D+00
MO Center= -7.2D-01, -5.7D-02, -4.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.162103 8 Br s 217 5.097975 8 Br px
184 4.113123 7 C s 156 -3.402172 6 C px
369 -3.258664 12 C s 370 -3.228390 12 C px
214 2.938901 8 Br px 430 -2.844526 17 H s
186 2.623143 7 C py 283 2.606640 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042511D+00
MO Center= -7.9D-01, 5.8D-01, -4.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.612540 9 C s 68 4.380313 3 C s
420 -4.125533 16 H s 157 3.725443 6 C py
127 3.654905 5 C px 340 -3.473784 11 C s
126 -3.424855 5 C s 341 -3.413073 11 C px
371 -3.400620 12 C py 450 -3.292172 19 H s
Vector 317 Occ=0.000000D+00 E= 3.048688D+00
MO Center= -9.2D-01, 3.1D-01, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.725218 8 Br fxyz 191 0.712596 7 C pz
162 -0.640500 6 C pz 51 0.626047 2 C dyz
323 0.611798 10 C dyz 379 0.595198 12 C dxz
165 -0.530870 6 C dxz 350 0.511436 11 C dxz
138 0.506501 5 C dyz 202 0.503824 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065469D+00
MO Center= -1.0D+00, -1.0D+00, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.289878 8 Br s 184 4.823085 7 C s
217 3.974192 8 Br px 282 -3.663455 9 C s
214 2.249215 8 Br px 283 2.235544 9 C px
185 -2.182930 7 C px 341 2.070576 11 C px
430 -2.067877 17 H s 101 -1.936921 4 C s
Vector 319 Occ=0.000000D+00 E= 3.079334D+00
MO Center= -4.0D-01, 1.6D+00, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.102133 8 Br s 39 -5.393024 2 C s
370 -4.770621 12 C px 155 4.549092 6 C s
217 3.773764 8 Br px 218 -3.701195 8 Br py
184 3.574671 7 C s 127 3.523786 5 C px
156 -3.316838 6 C px 208 -2.538686 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.082704D+00
MO Center= -8.8D-01, 5.2D-01, -5.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.888293 8 Br s 39 -1.366969 2 C s
370 -1.199368 12 C px 162 1.132035 6 C pz
155 1.125031 6 C s 376 -1.047863 12 C pz
217 0.982243 8 Br px 184 0.921277 7 C s
127 0.862940 5 C px 218 -0.863477 8 Br py
Vector 321 Occ=0.000000D+00 E= 3.135327D+00
MO Center= -7.7D-01, 1.0D+00, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.121319 6 C pz 368 -0.969538 12 C pz
162 0.891735 6 C pz 158 -0.879390 6 C pz
376 -0.857653 12 C pz 372 0.800166 12 C pz
96 0.760126 4 C pz 67 -0.736578 3 C pz
150 -0.702838 6 C pz 115 -0.652535 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152390D+00
MO Center= -8.2D-01, -2.6D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.963998 7 C pz 339 -0.900205 11 C pz
387 -0.794052 12 C dyz 310 0.788341 10 C pz
329 0.757936 10 C dyz 173 0.738451 6 C dyz
356 -0.729352 11 C dxz 300 -0.692876 9 C dyz
281 -0.684023 9 C pz 38 0.676170 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207380D+00
MO Center= -1.8D+00, 9.1D-01, -8.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.104030 1 O s 68 -3.414490 3 C s
39 3.388512 2 C s 14 -3.023338 1 O s
156 2.813667 6 C px 40 2.340054 2 C px
155 2.248796 6 C s 186 -2.140657 7 C py
27 -1.862350 1 O dyy 29 -1.794093 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.210036D+00
MO Center= -9.4D-01, 2.5D-01, -5.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.812665 10 C dyz 107 -0.673597 4 C dxz
78 0.633788 3 C dxz 138 -0.635555 5 C dyz
294 0.582191 9 C dyz 329 -0.519387 10 C dyz
51 -0.513926 2 C dyz 358 0.481458 11 C dyz
350 0.452283 11 C dxz 202 0.448622 7 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215909D+00
MO Center= -7.9D-01, 2.6D-02, -5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.840257 10 C dxz 292 0.789323 9 C dxz
109 0.665378 4 C dyz 352 -0.599063 11 C dyz
298 -0.533078 9 C dxz 327 0.534107 10 C dxz
80 0.504789 3 C dyz 196 -0.506668 7 C dyz
368 0.484482 12 C pz 57 0.394849 2 C dyz
Vector 326 Occ=0.000000D+00 E= 3.225683D+00
MO Center= -1.0D+00, 1.5D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.530801 7 C s 155 -4.393081 6 C s
340 4.080665 11 C s 68 4.005407 3 C s
282 3.825040 9 C s 186 3.346079 7 C py
10 -2.358919 1 O s 209 -2.325674 8 Br s
440 -2.277761 18 H s 40 -2.258465 2 C px
Vector 327 Occ=0.000000D+00 E= 3.256628D+00
MO Center= -9.7D-01, -7.5D-02, -5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.677324 6 C s 157 -4.533570 6 C py
185 3.912703 7 C px 370 -3.742950 12 C px
184 -3.520911 7 C s 186 -3.520733 7 C py
209 -3.459296 8 Br s 39 -3.279748 2 C s
371 2.561881 12 C py 41 2.420289 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297391D+00
MO Center= -8.7D-01, 1.8D+00, -4.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.925224 5 C dxz 86 0.905226 3 C dyz
80 -0.844215 3 C dyz 49 0.803572 2 C dxz
115 -0.717689 4 C dyz 142 -0.664074 5 C dxz
51 0.651722 2 C dyz 109 0.602382 4 C dyz
57 -0.480676 2 C dyz 55 -0.457226 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307519D+00
MO Center= -1.2D+00, 6.9D-01, -6.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.789378 1 O s 369 -5.939245 12 C s
155 5.602839 6 C s 370 -5.353144 12 C px
156 -5.094830 6 C px 68 -4.931353 3 C s
184 3.545923 7 C s 40 3.498489 2 C px
217 -3.469349 8 Br px 210 2.133393 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314368D+00
MO Center= -1.1D+00, -9.5D-02, -6.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.241507 7 C s 126 6.024730 5 C s
39 -5.918159 2 C s 156 -5.216222 6 C px
369 -4.174823 12 C s 370 -3.958307 12 C px
340 -3.825517 11 C s 68 3.170285 3 C s
10 -3.095223 1 O s 311 -2.887347 10 C s
Vector 331 Occ=0.000000D+00 E= 3.317640D+00
MO Center= -7.7D-01, -9.8D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.908519 9 C dyz 300 -0.892083 9 C dyz
350 -0.810260 11 C dxz 356 0.748881 11 C dxz
196 -0.702761 7 C dyz 184 0.662931 7 C s
202 0.631031 7 C dyz 327 -0.602190 10 C dxz
321 0.597754 10 C dxz 165 -0.508955 6 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336582D+00
MO Center= -1.7D+00, 2.9D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.205714 1 O s 40 3.329852 2 C px
282 -3.307636 9 C s 340 -3.273516 11 C s
370 -3.202935 12 C px 410 -2.947911 15 H s
384 -2.564963 12 C dxy 97 2.509509 4 C s
170 -2.290645 6 C dxy 156 -1.953147 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356166D+00
MO Center= -1.0D+00, 2.0D-02, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.805578 11 C dyz 97 0.773784 4 C s
196 -0.669643 7 C dyz 292 0.647159 9 C dxz
369 -0.636295 12 C s 49 -0.606181 2 C dxz
381 -0.595820 12 C dyz 51 0.589508 2 C dyz
107 -0.569710 4 C dxz 329 0.570115 10 C dyz
Vector 334 Occ=0.000000D+00 E= 3.360277D+00
MO Center= -8.3D-01, 8.6D-01, -5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.906253 4 C s 369 -5.129253 12 C s
10 4.669172 1 O s 156 -4.566188 6 C px
155 4.485322 6 C s 370 -3.463933 12 C px
69 -3.141476 3 C px 209 -3.109107 8 Br s
400 -3.071599 14 H s 40 2.962858 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371527D+00
MO Center= -5.8D-01, 9.7D-01, -3.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.878293 6 C dyz 78 0.834023 3 C dxz
138 0.768034 5 C dyz 144 -0.599571 5 C dyz
187 0.600056 7 C pz 84 -0.589758 3 C dxz
194 -0.537618 7 C dxz 165 -0.533981 6 C dxz
173 0.526999 6 C dyz 158 -0.524209 6 C pz
Vector 336 Occ=0.000000D+00 E= 3.378530D+00
MO Center= -8.0D-01, -7.8D-02, -5.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.506874 10 C s 155 -6.733871 6 C s
282 -6.165234 9 C s 217 -4.046202 8 Br px
430 -4.019948 17 H s 126 3.788068 5 C s
450 -3.650543 19 H s 283 3.316537 9 C px
369 3.294634 12 C s 185 -3.262208 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385671D+00
MO Center= -8.0D-01, 9.0D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.034315 6 C dxy 384 2.931973 12 C dxy
68 2.863789 3 C s 369 2.472882 12 C s
209 -2.451874 8 Br s 217 -2.288938 8 Br px
440 2.072141 18 H s 39 -2.027599 2 C s
103 -1.722714 4 C py 54 1.695096 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395630D+00
MO Center= -1.1D+00, 5.8D-01, -5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.221205 12 C s 155 5.820504 6 C s
68 -3.702901 3 C s 311 -3.678153 10 C s
282 -3.464665 9 C s 39 3.326491 2 C s
186 -3.301394 7 C py 97 -2.913762 4 C s
156 2.861555 6 C px 209 2.189895 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.409139D+00
MO Center= -1.1D+00, 5.5D-01, -5.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.558222 12 C s 39 -4.787877 2 C s
340 -4.762951 11 C s 282 -3.915706 9 C s
155 3.493252 6 C s 40 -3.242697 2 C px
341 -3.248270 11 C px 97 -2.742984 4 C s
440 2.510079 18 H s 10 -2.374519 1 O s
Vector 340 Occ=0.000000D+00 E= 3.441010D+00
MO Center= -3.0D-01, 5.7D-01, -3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.418683 7 C s 282 -3.920982 9 C s
284 -2.802806 9 C py 39 -2.742492 2 C s
185 -2.703209 7 C px 370 -2.656557 12 C px
156 -2.607370 6 C px 209 2.414065 8 Br s
430 -2.317455 17 H s 311 2.217227 10 C s
Vector 341 Occ=0.000000D+00 E= 3.459677D+00
MO Center= -1.3D+00, 5.6D-01, -6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.878036 6 C pz 372 -0.793549 12 C pz
51 0.785145 2 C dyz 107 -0.771316 4 C dxz
55 0.761035 2 C dxz 292 -0.735870 9 C dxz
352 -0.738820 11 C dyz 49 -0.720500 2 C dxz
376 0.714745 12 C pz 162 -0.685257 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472666D+00
MO Center= -6.8D-01, -2.6D-01, -5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.757468 10 C s 282 -6.222080 9 C s
369 4.737067 12 C s 217 4.667845 8 Br px
155 -4.344188 6 C s 340 -4.042410 11 C s
126 3.494538 5 C s 39 -3.271746 2 C s
313 2.853545 10 C py 214 2.599328 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492146D+00
MO Center= -4.7D-01, -2.8D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.764068 10 C dxz 294 0.758569 9 C dyz
187 0.751898 7 C pz 285 -0.708337 9 C pz
196 0.694161 7 C dyz 171 -0.684702 6 C dxz
300 -0.640540 9 C dyz 165 0.630017 6 C dxz
372 -0.615961 12 C pz 78 -0.573747 3 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497529D+00
MO Center= -8.5D-01, -1.1D-01, -5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.466575 3 C s 97 -5.726285 4 C s
340 5.741202 11 C s 40 -4.350514 2 C px
217 -4.105738 8 Br px 311 -4.034040 10 C s
39 -3.581775 2 C s 370 3.246054 12 C px
70 -3.198514 3 C py 155 -3.124066 6 C s
Vector 345 Occ=0.000000D+00 E= 3.511085D+00
MO Center= -6.4D-01, 4.9D-01, -4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.168440 11 C s 369 -6.920065 12 C s
97 6.051121 4 C s 311 -5.960101 10 C s
68 -5.804933 3 C s 126 -5.505150 5 C s
155 5.323479 6 C s 157 5.024260 6 C py
282 4.992170 9 C s 127 4.317744 5 C px
Vector 346 Occ=0.000000D+00 E= 3.529855D+00
MO Center= -1.1D+00, 6.2D-01, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.915548 5 C s 371 -4.124725 12 C py
97 -2.943790 4 C s 10 2.499653 1 O s
40 2.473837 2 C px 99 2.412082 4 C py
156 -2.382286 6 C px 185 2.083729 7 C px
284 2.090512 9 C py 282 2.056129 9 C s
Vector 347 Occ=0.000000D+00 E= 3.531144D+00
MO Center= -1.1D+00, 6.3D-01, -5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.100073 5 C s 371 -4.341182 12 C py
97 -2.975434 4 C s 10 2.741659 1 O s
40 2.748679 2 C px 156 -2.672866 6 C px
99 2.545094 4 C py 282 2.458966 9 C s
284 2.302612 9 C py 185 2.272399 7 C px
Vector 348 Occ=0.000000D+00 E= 3.547627D+00
MO Center= -8.2D-01, 2.8D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.281576 10 C s 369 10.187067 12 C s
68 9.642902 3 C s 97 -9.642844 4 C s
155 -9.126519 6 C s 282 -9.048301 9 C s
340 -6.378857 11 C s 370 6.290674 12 C px
156 5.958675 6 C px 184 5.273759 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568521D+00
MO Center= -8.8D-01, 1.7D-01, -5.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.981598 9 C dxz 84 0.903894 3 C dxz
113 0.860868 4 C dxz 292 0.849328 9 C dxz
327 -0.841854 10 C dxz 78 -0.757812 3 C dxz
381 0.751463 12 C dyz 107 -0.728304 4 C dxz
387 -0.725478 12 C dyz 314 -0.681041 10 C pz
Vector 350 Occ=0.000000D+00 E= 3.580954D+00
MO Center= -8.7D-01, 1.1D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.426625 11 C s 97 -3.847076 4 C s
184 -3.700879 7 C s 311 -2.848341 10 C s
217 -2.680821 8 Br px 39 -2.626753 2 C s
127 -2.597913 5 C px 99 2.223507 4 C py
371 2.193811 12 C py 126 2.104828 5 C s
Vector 351 Occ=0.000000D+00 E= 3.588951D+00
MO Center= -1.0D+00, 1.1D+00, -5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.008800 6 C dxz 57 0.969970 2 C dyz
165 -0.858981 6 C dxz 144 0.830006 5 C dyz
51 -0.758797 2 C dyz 55 0.721779 2 C dxz
86 0.719013 3 C dyz 138 -0.713939 5 C dyz
142 -0.687832 5 C dxz 49 -0.652880 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599538D+00
MO Center= -7.6D-01, 4.1D-01, -4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.146885 12 C dxz 162 1.016603 6 C pz
376 -0.940982 12 C pz 379 -0.908904 12 C dxz
171 0.785267 6 C dxz 115 -0.689173 4 C dyz
113 0.684879 4 C dxz 107 -0.677612 4 C dxz
109 0.666110 4 C dyz 329 -0.663413 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616572D+00
MO Center= -8.9D-01, -5.5D-01, -5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.048433 7 C dyz 162 0.961352 6 C pz
196 -0.926022 7 C dyz 358 0.871040 11 C dyz
356 -0.846598 11 C dxz 352 -0.809479 11 C dyz
385 0.810416 12 C dxz 376 -0.686030 12 C pz
379 -0.684425 12 C dxz 329 0.666846 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622731D+00
MO Center= -7.6D-01, 1.9D-01, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.801026 3 C s 39 -6.003197 2 C s
282 -5.753611 9 C s 369 5.303116 12 C s
156 4.938225 6 C px 184 4.559482 7 C s
155 -4.439556 6 C s 370 3.979278 12 C px
185 -3.054360 7 C px 340 2.976808 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632496D+00
MO Center= -1.1D+00, -2.4D-02, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.448283 5 C s 184 -4.484303 7 C s
97 -4.004469 4 C s 282 3.516593 9 C s
189 -2.534652 7 C px 369 2.469593 12 C s
342 -2.197799 11 C py 127 -2.128628 5 C px
160 1.968220 6 C px 10 1.944629 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657726D+00
MO Center= -1.0D+00, -4.8D-02, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.282903 11 C dxz 387 1.261349 12 C dyz
381 -0.955687 12 C dyz 142 0.825473 5 C dxz
343 0.797751 11 C pz 329 -0.780588 10 C dyz
372 -0.750518 12 C pz 327 -0.726126 10 C dxz
173 0.708382 6 C dyz 158 0.700894 6 C pz
Vector 357 Occ=0.000000D+00 E= 3.672242D+00
MO Center= -7.3D-01, 5.6D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.916197 6 C s 369 -8.639476 12 C s
311 -7.474305 10 C s 97 7.290437 4 C s
282 6.111231 9 C s 126 -4.952143 5 C s
340 4.820168 11 C s 68 -4.547735 3 C s
370 -4.173526 12 C px 184 -4.047659 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691441D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.599279 2 C dxz 86 1.318393 3 C dyz
115 -1.235408 4 C dyz 142 1.144679 5 C dxz
158 1.135898 6 C pz 200 1.083429 7 C dxz
387 -1.033790 12 C dyz 372 -0.990652 12 C pz
42 0.975176 2 C pz 71 -0.959589 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.718005D+00
MO Center= -9.8D-01, 6.4D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.175517 9 C dyz 200 1.080737 7 C dxz
329 -0.988534 10 C dyz 86 -0.899318 3 C dyz
115 0.888336 4 C dyz 144 0.873150 5 C dyz
138 -0.739928 5 C dyz 57 -0.726603 2 C dyz
113 -0.724412 4 C dxz 194 -0.674012 7 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727681D+00
MO Center= -1.2D+00, 4.9D-01, -6.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.297828 11 C s 157 -11.030792 6 C py
126 9.795848 5 C s 371 9.811852 12 C py
369 -9.620397 12 C s 185 6.517575 7 C px
184 -6.164492 7 C s 156 -5.202465 6 C px
282 5.000598 9 C s 128 -4.177823 5 C py
Vector 361 Occ=0.000000D+00 E= 3.740309D+00
MO Center= -1.0D+00, 7.5D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.420734 5 C s 39 -11.694820 2 C s
157 -9.242212 6 C py 371 9.167087 12 C py
97 -8.826699 4 C s 68 8.518026 3 C s
340 7.426125 11 C s 40 -6.050458 2 C px
185 5.507364 7 C px 311 -5.508227 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750836D+00
MO Center= -5.4D-01, 1.4D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.938742 7 C s 39 7.914755 2 C s
282 -6.803735 9 C s 155 -6.671966 6 C s
68 -6.383936 3 C s 311 6.261549 10 C s
97 6.094156 4 C s 340 -5.937472 11 C s
370 3.918459 12 C px 341 -3.795462 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775281D+00
MO Center= -1.3D+00, 4.9D-01, -7.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.973714 3 C s 39 6.806062 2 C s
126 -5.463574 5 C s 97 4.831425 4 C s
282 -4.283797 9 C s 184 4.152836 7 C s
155 3.735631 6 C s 369 -3.448742 12 C s
157 3.278586 6 C py 127 3.225279 5 C px
Vector 364 Occ=0.000000D+00 E= 3.777595D+00
MO Center= -1.8D+00, 7.6D-01, -7.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.725370 3 C s 39 4.474859 2 C s
126 -3.711360 5 C s 97 3.209305 4 C s
282 -2.858997 9 C s 184 2.729656 7 C s
155 2.675573 6 C s 369 -2.322798 12 C s
127 2.224481 5 C px 157 2.235421 6 C py
Vector 365 Occ=0.000000D+00 E= 3.816642D+00
MO Center= -6.8D-01, -1.3D-01, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.483294 6 C dyz 387 -2.274850 12 C dyz
202 1.538584 7 C dyz 298 1.351590 9 C dxz
358 -1.213374 11 C dyz 327 1.185821 10 C dxz
142 1.174165 5 C dxz 55 1.109448 2 C dxz
171 -1.097075 6 C dxz 167 -1.087928 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834143D+00
MO Center= -9.6D-01, 1.5D+00, -5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.596668 7 C s 155 14.439375 6 C s
340 13.771989 11 C s 369 -13.435950 12 C s
311 -10.934901 10 C s 282 10.509704 9 C s
371 7.035573 12 C py 157 -6.675988 6 C py
341 5.454460 11 C px 185 4.517193 7 C px
Vector 367 Occ=0.000000D+00 E= 3.853175D+00
MO Center= -1.6D+00, 9.8D-01, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.230824 12 C dxz 171 2.021723 6 C dxz
155 1.907392 6 C s 57 -1.783775 2 C dyz
369 -1.562891 12 C s 144 1.251874 5 C dyz
39 1.165927 2 C s 126 -1.103747 5 C s
200 -0.986254 7 C dxz 173 0.951589 6 C dyz
Vector 368 Occ=0.000000D+00 E= 3.856632D+00
MO Center= -9.7D-01, -9.2D-01, -6.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.587865 6 C s 369 -13.206202 12 C s
39 9.829623 2 C s 126 -9.785428 5 C s
68 -8.170125 3 C s 97 7.915812 4 C s
184 -6.655268 7 C s 340 5.129391 11 C s
40 4.679679 2 C px 311 -4.344294 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879396D+00
MO Center= -6.6D-01, 2.8D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.164626 12 C s 126 12.365471 5 C s
155 -12.294273 6 C s 39 -12.223294 2 C s
68 11.314904 3 C s 97 -9.324574 4 C s
157 -9.125961 6 C py 127 -6.189784 5 C px
186 -4.533413 7 C py 156 4.358599 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909641D+00
MO Center= -8.6D-01, 7.5D-01, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.404846 12 C s 155 16.982609 6 C s
39 9.694055 2 C s 68 -9.179560 3 C s
184 -8.904752 7 C s 370 -6.511208 12 C px
112 6.380390 4 C dxy 40 6.231217 2 C px
97 6.065854 4 C s 282 6.049896 9 C s
Vector 371 Occ=0.000000D+00 E= 3.933522D+00
MO Center= -9.5D-01, -3.6D-02, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.119713 7 C s 39 10.688786 2 C s
170 -9.324031 6 C dxy 282 -8.999648 9 C s
384 -8.994838 12 C dxy 311 7.637535 10 C s
326 7.619391 10 C dxy 340 -7.149611 11 C s
155 -6.968084 6 C s 97 6.784861 4 C s
Vector 372 Occ=0.000000D+00 E= 3.955105D+00
MO Center= -1.1D+00, 2.3D+00, -5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.778656 14 H pz 408 -0.666289 14 H pz
415 0.644207 15 H pz 80 -0.554725 3 C dyz
86 0.549235 3 C dyz 418 -0.502505 15 H pz
109 -0.477709 4 C dyz 200 -0.442484 7 C dxz
173 0.364331 6 C dyz 84 -0.359890 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967890D+00
MO Center= -1.5D+00, -1.3D+00, -8.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.834018 6 C pz 445 0.813739 18 H pz
376 -0.699903 12 C pz 448 -0.666250 18 H pz
191 -0.638091 7 C pz 323 0.595137 10 C dyz
329 -0.483075 10 C dyz 455 0.466125 19 H pz
387 -0.435243 12 C dyz 435 0.428559 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998585D+00
MO Center= -6.2D-01, 1.8D+00, -4.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.700216 14 H pz 408 -0.660980 14 H pz
415 -0.628345 15 H pz 86 0.618448 3 C dyz
418 0.568904 15 H pz 115 -0.506972 4 C dyz
435 -0.501652 17 H pz 300 0.480648 9 C dyz
438 0.479601 17 H pz 80 -0.472410 3 C dyz
Vector 375 Occ=0.000000D+00 E= 4.000233D+00
MO Center= -8.0D-01, -9.0D-01, -5.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.761907 17 H pz 356 0.722771 11 C dxz
438 -0.683917 17 H pz 455 -0.622806 19 H pz
350 -0.598898 11 C dxz 458 0.579603 19 H pz
300 -0.563455 9 C dyz 387 0.529313 12 C dyz
294 0.525246 9 C dyz 173 -0.467722 6 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006697D+00
MO Center= -1.2D+00, 1.5D+00, -6.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.042091 4 C s 68 5.983919 3 C s
112 5.127307 4 C dxy 410 -4.058725 15 H s
83 3.357983 3 C dxy 326 3.124801 10 C dxy
126 3.053947 5 C s 369 2.887270 12 C s
155 -2.822246 6 C s 370 2.822463 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021662D+00
MO Center= -1.1D+00, -9.5D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.679080 10 C dyz 445 -0.646450 18 H pz
448 0.642523 18 H pz 356 -0.610022 11 C dxz
455 0.611608 19 H pz 458 -0.583843 19 H pz
142 0.521703 5 C dxz 323 -0.481016 10 C dyz
425 0.480929 16 H pz 435 0.464697 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041700D+00
MO Center= -2.5D+00, 1.3D+00, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.786022 2 C s 369 -4.853165 12 C s
97 3.606911 4 C s 282 -2.988263 9 C s
311 2.901778 10 C s 365 2.861603 12 C s
68 -2.403244 3 C s 386 2.398361 12 C dyy
54 2.301800 2 C dxy 371 -2.203271 12 C py
Vector 379 Occ=0.000000D+00 E= 4.041928D+00
MO Center= 1.5D-01, 9.5D-01, -1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.062164 6 C pz 425 -0.909319 16 H pz
376 -0.874169 12 C pz 428 0.857505 16 H pz
142 -0.776550 5 C dxz 136 0.645336 5 C dxz
129 -0.582889 5 C pz 191 -0.552081 7 C pz
455 0.505149 19 H pz 158 0.487008 6 C pz
Vector 380 Occ=0.000000D+00 E= 4.045624D+00
MO Center= -8.0D-01, -1.5D-02, -5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.920622 6 C s 340 5.734824 11 C s
369 -5.561888 12 C s 184 -5.324680 7 C s
311 -4.238162 10 C s 39 4.006742 2 C s
126 -3.936975 5 C s 140 3.727581 5 C dxx
97 3.609687 4 C s 186 -3.254014 7 C py
Vector 381 Occ=0.000000D+00 E= 4.066283D+00
MO Center= -8.6D-01, 3.7D-01, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.153980 6 C s 369 -6.275256 12 C s
126 -4.847814 5 C s 97 3.765464 4 C s
140 3.507329 5 C dxx 420 -3.447359 16 H s
370 -3.269503 12 C px 311 -3.014718 10 C s
39 2.679939 2 C s 156 -2.645252 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100493D+00
MO Center= -5.8D-01, 4.5D-01, -4.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.617480 5 C s 97 -7.192109 4 C s
39 -6.744546 2 C s 68 5.451655 3 C s
430 -4.435590 17 H s 122 -4.166121 5 C s
140 -4.127159 5 C dxx 157 -4.027367 6 C py
299 3.831238 9 C dyy 420 3.782972 16 H s
Vector 383 Occ=0.000000D+00 E= 4.122738D+00
MO Center= -8.5D-01, -1.8D-01, -5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.881047 11 C s 311 -5.567341 10 C s
371 4.171806 12 C py 450 3.914324 19 H s
354 -3.891810 11 C dxx 184 -3.801964 7 C s
40 -3.573231 2 C px 170 3.120243 6 C dxy
336 -2.968326 11 C s 10 -2.942729 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139434D+00
MO Center= -1.1D+00, 4.0D-01, -6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.655169 9 C s 311 -11.709361 10 C s
369 -10.368396 12 C s 155 9.250316 6 C s
184 -8.676444 7 C s 68 -8.311543 3 C s
340 7.396731 11 C s 97 5.648338 4 C s
39 5.241701 2 C s 307 4.468098 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165519D+00
MO Center= -1.3D+00, 5.1D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.453564 11 C s 282 6.985745 9 C s
68 6.854319 3 C s 311 -6.720442 10 C s
126 5.585723 5 C s 184 -5.433851 7 C s
39 -4.925004 2 C s 369 -4.599346 12 C s
386 4.017963 12 C dyy 97 -3.990649 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201927D+00
MO Center= -6.9D-01, 4.7D-01, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.114135 4 C s 68 -5.318575 3 C s
93 -5.218018 4 C s 311 5.100807 10 C s
126 -3.965129 5 C s 307 -3.984918 10 C s
114 -3.385053 4 C dyy 111 -3.263545 4 C dxx
410 3.059104 15 H s 64 2.892896 3 C s
Vector 387 Occ=0.000000D+00 E= 4.216863D+00
MO Center= -9.7D-01, 2.5D-01, -5.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.957915 10 C s 282 -5.496131 9 C s
340 -5.431913 11 C s 184 3.327162 7 C s
172 -3.303039 6 C dyy 157 2.946368 6 C py
297 2.739700 9 C dxy 83 -2.656597 3 C dxy
326 2.586077 10 C dxy 307 -2.565933 10 C s
Vector 388 Occ=0.000000D+00 E= 4.233491D+00
MO Center= -1.1D+00, 1.9D-02, -6.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.416280 6 C s 282 -5.929228 9 C s
68 -5.889476 3 C s 126 -5.730310 5 C s
97 4.914787 4 C s 369 4.464378 12 C s
340 -3.946827 11 C s 170 -3.142744 6 C dxy
186 -3.004752 7 C py 420 2.948634 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261726D+00
MO Center= -7.5D-01, -2.7D-01, -5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.763026 7 C s 68 -5.720994 3 C s
282 -5.670629 9 C s 39 5.603519 2 C s
369 -4.627991 12 C s 354 3.723026 11 C dxx
40 3.523014 2 C px 450 -3.366377 19 H s
217 3.211685 8 Br px 140 3.071354 5 C dxx
Vector 390 Occ=0.000000D+00 E= 4.269977D+00
MO Center= -2.5D+00, 3.1D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.763117 10 C s 41 3.167643 2 C py
68 -3.156124 3 C s 315 -2.729195 10 C s
283 2.419256 9 C px 186 2.352116 7 C py
140 2.301426 5 C dxx 101 2.247459 4 C s
371 2.217117 12 C py 83 -2.044303 3 C dxy
Vector 391 Occ=0.000000D+00 E= 4.287648D+00
MO Center= -9.7D-01, 1.5D+00, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.775814 4 C s 369 -3.557335 12 C s
126 -3.214865 5 C s 184 3.209600 7 C s
450 -3.075866 19 H s 420 -2.888714 16 H s
122 2.718490 5 C s 127 2.695240 5 C px
155 -2.703091 6 C s 41 -2.656571 2 C py
Vector 392 Occ=0.000000D+00 E= 4.315662D+00
MO Center= -1.2D+00, 1.2D+00, -6.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.824101 6 C s 369 -4.257820 12 C s
97 4.132885 4 C s 283 -3.906632 9 C px
69 -3.836221 3 C px 311 -3.727979 10 C s
98 -3.576200 4 C px 312 -3.364837 10 C px
186 -3.000678 7 C py 340 2.783685 11 C s
Vector 393 Occ=0.000000D+00 E= 4.354281D+00
MO Center= -3.3D-01, 8.8D-01, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.357303 6 C s 128 5.876323 5 C py
369 5.409698 12 C s 98 -4.684593 4 C px
157 4.537013 6 C py 41 -4.269254 2 C py
69 -4.133487 3 C px 156 3.880250 6 C px
186 3.666835 7 C py 184 -3.590000 7 C s
Vector 394 Occ=0.000000D+00 E= 4.368341D+00
MO Center= -1.1D+00, 8.8D-01, -5.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.068784 5 C s 41 5.712372 2 C py
369 5.458327 12 C s 69 4.562681 3 C px
98 4.248594 4 C px 39 4.098073 2 C s
128 -4.066479 5 C py 68 -3.697488 3 C s
297 -3.456842 9 C dxy 386 3.426793 12 C dyy
Vector 395 Occ=0.000000D+00 E= 4.387417D+00
MO Center= -7.3D-01, -4.5D-01, -5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.340872 6 C px 370 8.768552 12 C px
186 -7.388137 7 C py 342 7.386860 11 C py
312 -6.010815 10 C px 39 5.722966 2 C s
283 -5.532810 9 C px 340 -5.557593 11 C s
311 3.976237 10 C s 128 3.876913 5 C py
Vector 396 Occ=0.000000D+00 E= 4.407789D+00
MO Center= -1.9D+00, -3.8D-01, -9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.117672 12 C px 156 7.927241 6 C px
342 5.682831 11 C py 155 -5.445216 6 C s
126 4.652706 5 C s 371 4.569932 12 C py
186 -4.276086 7 C py 157 -4.094207 6 C py
312 -3.859663 10 C px 41 -3.159138 2 C py
Vector 397 Occ=0.000000D+00 E= 4.420714D+00
MO Center= -1.8D-01, 2.4D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.417072 12 C px 156 8.053985 6 C px
41 -5.519456 2 C py 128 5.335666 5 C py
218 4.649463 8 Br py 198 4.557606 7 C dxx
217 -3.834827 8 Br px 186 -3.667241 7 C py
98 -3.609683 4 C px 70 -2.935463 3 C py
Vector 398 Occ=0.000000D+00 E= 4.453253D+00
MO Center= -3.5D-01, 6.0D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.560827 7 C s 218 5.536454 8 Br py
420 4.817557 16 H s 140 -4.769859 5 C dxx
39 -4.297416 2 C s 410 -4.156023 15 H s
450 -4.128575 19 H s 217 4.044043 8 Br px
354 3.918751 11 C dxx 180 -3.707374 7 C s
Vector 399 Occ=0.000000D+00 E= 4.463977D+00
MO Center= 2.5D+00, -9.2D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.661874 8 Br pz 216 21.230082 8 Br pz
255 -14.236897 8 Br fxxz 260 -14.274667 8 Br fyyz
262 -14.288576 8 Br fzzz 265 -10.027130 8 Br fxxz
270 -9.990893 8 Br fyyz 272 -9.973300 8 Br fzzz
222 -9.245624 8 Br pz 225 4.001543 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587331D+00
MO Center= -3.7D-01, -4.8D-01, -3.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.654741 8 Br py 215 7.876166 8 Br py
340 6.913884 11 C s 384 6.470911 12 C dxy
184 -6.269969 7 C s 170 6.078760 6 C dxy
217 -5.776938 8 Br px 357 -5.665872 11 C dyy
307 5.335704 10 C s 336 -5.272342 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606384D+00
MO Center= 1.4D+00, -6.1D-01, 2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.879922 8 Br py 215 18.764723 8 Br py
259 -12.365119 8 Br fyyy 261 -12.352287 8 Br fyzz
254 -12.250723 8 Br fxxy 271 -9.430278 8 Br fyzz
269 -9.374802 8 Br fyyy 264 -9.173470 8 Br fxxy
221 -8.486199 8 Br py 184 4.794783 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632322D+00
MO Center= -5.2D-01, 6.1D-01, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.049113 8 Br py 215 8.078670 8 Br py
126 7.369684 5 C s 97 -6.520025 4 C s
39 -5.866995 2 C s 259 -5.433146 8 Br fyyy
254 -5.371650 8 Br fxxy 261 -5.294954 8 Br fyzz
170 5.076093 6 C dxy 383 -5.045526 12 C dxx
Vector 403 Occ=0.000000D+00 E= 4.640544D+00
MO Center= -5.3D-01, 1.3D-01, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.941322 8 Br py 215 6.963114 8 Br py
39 5.618158 2 C s 169 -5.111376 6 C dxx
151 -4.907741 6 C s 155 4.931280 6 C s
383 4.686091 12 C dxx 254 -4.635023 8 Br fxxy
261 -4.588384 8 Br fyzz 259 -4.559064 8 Br fyyy
Vector 404 Occ=0.000000D+00 E= 4.707146D+00
MO Center= -5.5D-01, 1.0D+00, -3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.523454 6 C s 68 -6.049814 3 C s
384 -5.780481 12 C dxy 170 -5.268929 6 C dxy
97 5.156890 4 C s 56 -5.101416 2 C dyy
83 4.976236 3 C dxy 151 -4.917018 6 C s
143 4.475601 5 C dyy 383 4.379473 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.736384D+00
MO Center= -8.3D-01, 3.5D-01, -5.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.648982 5 C s 170 3.407718 6 C dxy
68 3.371088 3 C s 209 -2.873163 8 Br s
218 2.822287 8 Br py 64 -2.321379 3 C s
56 2.306543 2 C dyy 143 -2.248223 5 C dyy
39 -2.105408 2 C s 155 -2.111783 6 C s
Vector 406 Occ=0.000000D+00 E= 4.809639D+00
MO Center= 1.3D-01, -8.4D-01, -2.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.483091 8 Br px 210 -9.982074 8 Br s
214 8.907674 8 Br px 282 8.645766 9 C s
369 -7.247046 12 C s 189 6.650619 7 C px
253 -6.165478 8 Br fxxx 258 -5.956754 8 Br fxzz
209 -5.838212 8 Br s 155 5.694149 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875709D+00
MO Center= -1.1D-01, 5.8D-01, -2.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.794864 8 Br px 214 9.585841 8 Br px
210 -8.458474 8 Br s 253 -6.513822 8 Br fxxx
258 -6.239690 8 Br fxzz 256 -6.176951 8 Br fxyy
209 -5.101893 8 Br s 268 -5.014732 8 Br fxzz
189 4.978082 7 C px 266 -4.726112 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924204D+00
MO Center= -3.3D-01, -1.7D-01, -3.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.131474 8 Br px 210 -4.404068 8 Br s
214 3.269397 8 Br px 209 -3.064986 8 Br s
189 2.834381 7 C px 155 2.562208 6 C s
253 -2.499840 8 Br fxxx 258 -2.260372 8 Br fxzz
256 -2.143129 8 Br fxyy 184 -2.123608 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032186D+00
MO Center= 8.5D-01, -9.6D-01, -1.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.438740 8 Br px 214 21.982829 8 Br px
258 -13.644525 8 Br fxzz 256 -13.559583 8 Br fxyy
253 -13.309096 8 Br fxxx 209 11.949124 8 Br s
266 -11.735425 8 Br fxyy 268 -11.733265 8 Br fxzz
263 -11.064811 8 Br fxxx 220 -10.397335 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.032973D+00
MO Center= -3.0D+00, 1.1D+00, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.082975 8 Br px 214 8.199346 8 Br px
258 -5.087914 8 Br fxzz 256 -5.056025 8 Br fxyy
253 -4.966296 8 Br fxxx 209 4.474245 8 Br s
266 -4.379502 8 Br fxyy 268 -4.380789 8 Br fxzz
263 -4.128213 8 Br fxxx 220 -3.879241 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110240D+00
MO Center= -8.0D-01, 2.1D+00, -4.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.357875 8 Br px 214 3.990593 8 Br px
256 -2.577330 8 Br fxyy 189 2.526412 7 C px
258 -2.416871 8 Br fxzz 112 2.381629 4 C dxy
155 2.373159 6 C s 253 -2.376353 8 Br fxxx
210 -2.280076 8 Br s 370 -2.188187 12 C px
Vector 412 Occ=0.000000D+00 E= 5.142167D+00
MO Center= -7.6D-01, -6.7D-01, -5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.796842 8 Br px 214 10.249987 8 Br px
209 10.132833 8 Br s 258 -6.269027 8 Br fxzz
256 -6.207346 8 Br fxyy 253 -5.961883 8 Br fxxx
266 -5.714674 8 Br fxyy 268 -5.614479 8 Br fxzz
263 -5.560258 8 Br fxxx 220 -4.945699 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214932D+00
MO Center= 1.6D-01, 1.7D+00, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.938289 15 H s 140 -3.913696 5 C dxx
114 3.762141 4 C dyy 112 3.689577 4 C dxy
83 2.942225 3 C dxy 122 -2.868227 5 C s
93 2.671648 4 C s 420 2.529005 16 H s
157 2.477883 6 C py 369 -2.447607 12 C s
Vector 414 Occ=0.000000D+00 E= 5.225715D+00
MO Center= -1.1D+00, -5.5D-01, -6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.643819 8 Br px 328 3.641808 10 C dyy
297 3.554072 9 C dxy 354 -3.557637 11 C dxx
430 3.128249 17 H s 307 2.982773 10 C s
440 -2.703811 18 H s 450 2.578678 19 H s
326 2.347297 10 C dxy 157 2.326275 6 C py
Vector 415 Occ=0.000000D+00 E= 5.229514D+00
MO Center= -7.1D-01, -5.2D-01, -5.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.379414 8 Br px 209 6.618739 8 Br s
214 6.212660 8 Br px 184 3.716284 7 C s
256 -3.690265 8 Br fxyy 258 -3.657940 8 Br fxzz
440 -3.596024 18 H s 326 3.466019 10 C dxy
253 -3.422327 8 Br fxxx 266 -3.367394 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318786D+00
MO Center= -8.3D-01, 4.0D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.891986 12 C s 155 4.525591 6 C s
169 -4.200230 6 C dxx 383 4.135625 12 C dxx
152 3.110518 6 C px 54 -3.063805 2 C dxy
366 3.058006 12 C px 141 -2.930191 5 C dxy
172 2.908379 6 C dyy 282 2.911619 9 C s
Vector 417 Occ=0.000000D+00 E= 5.371668D+00
MO Center= -8.2D-01, 1.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.099169 6 C dxy 384 6.907691 12 C dxy
39 -5.013990 2 C s 126 4.360496 5 C s
184 -4.279954 7 C s 340 3.766193 11 C s
68 3.267249 3 C s 97 -3.114024 4 C s
182 2.827465 7 C py 338 -2.726562 11 C py
Vector 418 Occ=0.000000D+00 E= 5.777700D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.354997 12 C py 369 4.697522 12 C s
39 -4.612252 2 C s 40 -4.503780 2 C px
340 4.367549 11 C s 68 3.776169 3 C s
384 3.374862 12 C dxy 155 -3.046598 6 C s
157 -2.973369 6 C py 170 2.625109 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.211819D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.179228 12 C px 155 -4.062199 6 C s
68 3.764295 3 C s 384 3.021532 12 C dxy
83 -2.920978 3 C dxy 56 2.703069 2 C dyy
369 2.621938 12 C s 156 2.595506 6 C px
41 -2.539603 2 C py 97 -2.274640 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880981D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.988338 1 O dyz 28 -1.216516 1 O dyz
57 0.545642 2 C dyz 84 0.286052 3 C dxz
398 0.258813 13 H pz 13 -0.246086 1 O pz
387 0.244408 12 C dyz 55 -0.196565 2 C dxz
86 0.163789 3 C dyz 385 -0.159911 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947197D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.002054 1 O dxz 26 -1.342079 1 O dxz
55 -0.786591 2 C dxz 13 -0.327721 1 O pz
385 0.308857 12 C dxz 387 0.304009 12 C dyz
86 -0.291309 3 C dyz 84 0.198287 3 C dxz
358 0.194174 11 C dyz 57 -0.167398 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279676D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.835987 1 O s 369 -3.269454 12 C s
54 2.788412 2 C dxy 12 2.356809 1 O py
390 -2.047754 13 H s 340 1.941690 11 C s
35 -1.845089 2 C s 386 1.833565 12 C dyy
365 1.638670 12 C s 155 1.481688 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400576D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.704078 1 O s 68 -4.497281 3 C s
155 4.041925 6 C s 40 3.839900 2 C px
369 -3.176895 12 C s 35 -2.728965 2 C s
39 2.437404 2 C s 64 2.365498 3 C s
97 2.359116 4 C s 370 -2.316708 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506627D+00
MO Center= -3.7D+00, 1.4D+00, -1.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.416979 3 C s 11 -2.557917 1 O px
40 -2.435578 2 C px 41 -2.224679 2 C py
370 1.914186 12 C px 390 -1.921303 13 H s
44 -1.873098 2 C px 53 1.826893 2 C dxx
155 -1.607332 6 C s 14 -1.569100 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569357D+00
MO Center= -8.5D-01, 1.6D-01, -5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.660769 8 Br s 365 2.621028 12 C s
151 2.579533 6 C s 278 2.541841 9 C s
336 2.491375 11 C s 64 2.380280 3 C s
307 2.311936 10 C s 122 2.201210 5 C s
93 1.993436 4 C s 39 1.928703 2 C s
Vector 426 Occ=0.000000D+00 E= 8.624133D+00
MO Center= -8.6D-01, 5.2D-01, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.430258 3 C s 93 3.065764 4 C s
278 -3.079244 9 C s 307 -2.815928 10 C s
39 2.465583 2 C s 97 2.211974 4 C s
122 2.174816 5 C s 336 -2.073840 11 C s
68 2.008564 3 C s 184 -2.004620 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678255D+00
MO Center= -8.1D-01, 3.3D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.131516 2 C s 151 -2.884213 6 C s
184 -2.872239 7 C s 180 -2.734171 7 C s
35 2.679409 2 C s 122 -2.652711 5 C s
336 2.523636 11 C s 365 2.124655 12 C s
340 1.994131 11 C s 126 -1.816892 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734588D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.037708 12 C s 151 3.713115 6 C s
369 2.516128 12 C s 93 -2.467098 4 C s
278 -2.345063 9 C s 307 -2.345998 10 C s
155 2.104959 6 C s 64 -1.922092 3 C s
311 -1.886003 10 C s 382 -1.806859 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751956D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.831215 7 C s 122 -2.805918 5 C s
35 2.770633 2 C s 336 -2.756320 11 C s
39 2.113241 2 C s 184 2.057529 7 C s
278 2.058452 9 C s 97 -1.976937 4 C s
64 1.943663 3 C s 311 -1.857771 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911537D+00
MO Center= -8.9D-01, 5.3D-01, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.454834 2 C s 126 3.983148 5 C s
340 -3.673739 11 C s 184 -3.593584 7 C s
68 -3.174817 3 C s 122 2.728247 5 C s
282 2.629842 9 C s 35 2.492378 2 C s
336 -2.497847 11 C s 180 -2.053656 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926995D+00
MO Center= -8.3D-01, 2.7D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.606717 10 C s 369 5.247353 12 C s
155 -5.088521 6 C s 101 -4.006399 4 C s
311 -3.934087 10 C s 97 3.820663 4 C s
130 -3.670659 5 C s 282 3.473306 9 C s
68 -3.191527 3 C s 72 2.716935 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969275D+00
MO Center= -8.5D-01, 1.0D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.332690 7 C s 39 4.597610 2 C s
340 4.361267 11 C s 126 3.678650 5 C s
68 -3.321753 3 C s 282 -3.331212 9 C s
155 -3.216146 6 C s 369 -3.112199 12 C s
336 2.353627 11 C s 180 2.097539 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998742D+00
MO Center= -7.7D-01, 3.2D-01, -5.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.171277 4 C s 311 -5.178042 10 C s
282 4.929628 9 C s 68 4.716011 3 C s
126 3.083197 5 C s 184 -2.981569 7 C s
340 2.958072 11 C s 39 -2.753137 2 C s
93 -2.409594 4 C s 307 -2.316314 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112475D+00
MO Center= -7.6D-01, 3.2D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.090803 6 C s 369 -8.743118 12 C s
184 -6.568340 7 C s 126 -6.268601 5 C s
39 6.218259 2 C s 340 5.784648 11 C s
68 -5.618044 3 C s 97 5.465975 4 C s
311 -5.218112 10 C s 282 5.113110 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020015D+01
MO Center= 2.3D+00, -9.0D-01, 6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.427604 8 Br s 206 38.809773 8 Br s
209 33.626535 8 Br s 208 -20.120250 8 Br s
241 -18.060890 8 Br dxx 244 -17.199175 8 Br dyy
246 -17.113338 8 Br dzz 238 -13.465590 8 Br dyy
240 -13.501095 8 Br dzz 235 -13.005944 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781488D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.577295 1 O s 10 7.063847 1 O s
18 -3.331646 1 O dxx 23 -3.330121 1 O dzz
21 -3.307572 1 O dyy 39 3.002064 2 C s
14 -2.905861 1 O s 27 -2.845789 1 O dyy
24 -2.827980 1 O dxx 29 -2.836008 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454026D+01
MO Center= -8.6D-01, 1.7D-01, -5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.197765 7 C s 311 2.894467 10 C s
39 2.682336 2 C s 336 2.590264 11 C s
278 2.411661 9 C s 122 2.267805 5 C s
64 2.180295 3 C s 307 2.021939 10 C s
369 2.014989 12 C s 97 1.964347 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528807D+01
MO Center= -8.1D-01, 5.0D-01, -5.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.708892 4 C s 93 3.350892 4 C s
307 -3.071635 10 C s 311 -3.050609 10 C s
64 2.995571 3 C s 278 -2.868264 9 C s
89 -2.447584 4 C s 303 2.184159 10 C s
68 2.048178 3 C s 122 2.017901 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584526D+01
MO Center= -1.1D+00, 2.5D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.466976 12 C s 282 5.341434 9 C s
39 -4.934994 2 C s 340 -4.158462 11 C s
315 4.123357 10 C s 97 3.961079 4 C s
278 2.898281 9 C s 155 -2.802139 6 C s
101 -2.741470 4 C s 130 -2.713678 5 C s
Vector 440 Occ=0.000000D+00 E= 3.587812D+01
MO Center= -5.5D-01, 8.5D-01, -4.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.735521 5 C s 68 5.404462 3 C s
155 5.427060 6 C s 184 -5.104344 7 C s
39 -3.720091 2 C s 311 3.449913 10 C s
122 -3.062188 5 C s 101 2.795209 4 C s
118 2.755786 5 C s 315 -2.730721 10 C s
Vector 441 Occ=0.000000D+00 E= 3.596434D+01
MO Center= -9.1D-01, 2.3D-01, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.774101 9 C s 68 4.550592 3 C s
311 -4.570774 10 C s 97 -3.775927 4 C s
64 3.078509 3 C s 278 2.918178 9 C s
307 -2.912859 10 C s 93 -2.509492 4 C s
60 -2.444831 3 C s 274 -2.348581 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618187D+01
MO Center= -1.2D+00, -3.9D-02, -6.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.234338 11 C s 336 3.898697 11 C s
97 3.878961 4 C s 126 -3.884467 5 C s
311 -3.821100 10 C s 315 3.831182 10 C s
332 -2.918988 11 C s 101 -2.562647 4 C s
184 2.549744 7 C s 122 -2.512762 5 C s
Vector 443 Occ=0.000000D+00 E= 3.628716D+01
MO Center= -1.0D+00, 5.5D-01, -5.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.564693 7 C s 39 4.311166 2 C s
151 -4.005646 6 C s 35 3.725092 2 C s
365 3.362624 12 C s 282 2.973809 9 C s
31 -2.632009 2 C s 147 2.422843 6 C s
315 2.382615 10 C s 361 -2.174250 12 C s
Vector 444 Occ=0.000000D+00 E= 3.647965D+01
MO Center= -7.7D-01, 2.6D-01, -4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.449857 12 C s 151 4.372587 6 C s
147 -2.759501 6 C s 361 -2.729050 12 C s
369 2.423205 12 C s 278 -2.255066 9 C s
169 -2.187023 6 C dxx 155 2.071632 6 C s
93 -2.053390 4 C s 383 -1.980093 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666578D+01
MO Center= -1.7D-01, -1.3D-01, -2.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.816724 7 C s 371 3.779288 12 C py
157 -3.667663 6 C py 198 -3.515296 7 C dxx
176 -3.447832 7 C s 122 -3.418513 5 C s
184 3.229466 7 C s 170 2.997028 6 C dxy
336 -2.767461 11 C s 35 2.634203 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708824D+01
MO Center= -9.3D-01, 4.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.486297 2 C s 184 -5.369248 7 C s
369 -4.993326 12 C s 155 4.925098 6 C s
340 4.391550 11 C s 126 -3.690258 5 C s
282 3.438559 9 C s 35 3.301711 2 C s
68 -3.299065 3 C s 311 -3.268206 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777349D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.270266 1 O s 6 5.239047 1 O s
2 -4.393774 1 O s 39 3.360394 2 C s
14 -3.181796 1 O s 1 2.724638 1 O s
24 -2.655306 1 O dxx 68 -2.661233 3 C s
27 -2.647390 1 O dyy 29 -2.625847 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823194D+01
MO Center= 2.5D+00, -9.3D-01, 7.0D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.035396 8 Br s 229 -16.000744 8 Br dxx
232 -15.994943 8 Br dyy 234 -15.994698 8 Br dzz
205 15.446579 8 Br s 208 13.258185 8 Br s
207 5.780286 8 Br s 238 -4.162522 8 Br dyy
240 -4.164034 8 Br dzz 235 -4.125700 8 Br dxx
center of mass
--------------
x = 0.28951615 y = -0.08711463 z = -0.02843697
moments of inertia (a.u.)
------------------
1869.272941885010 1099.985363840409 -120.858244320010
1099.985363840409 3435.958567464460 31.990517423536
-120.858244320010 31.990517423536 5296.637529724505
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.797460 -0.516453 -0.516453 0.235446
1 0 1 0 0.603293 -1.140219 -1.140219 2.883731
1 0 0 1 -0.020727 2.120217 2.120217 -4.261160
2 2 0 0 -57.028249 -869.231839 -869.231839 1681.435430
2 1 1 0 -3.407493 259.051061 259.051061 -521.509615
2 1 0 1 0.213475 -29.420591 -29.420591 59.054656
2 0 2 0 -50.630736 -532.749635 -532.749635 1014.868535
2 0 1 1 -0.039023 7.285992 7.285992 -14.611006
2 0 0 2 -64.567980 -33.415560 -33.415560 2.263140
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.850014 2.624133 -0.266765 -0.000039 0.000134 -0.000146
2 C -4.275683 2.832529 -0.177300 -0.000347 -0.000600 0.000125
3 C -3.058447 5.123013 -0.131481 -0.000176 -0.000105 -0.000168
4 C -0.400894 5.213390 -0.040187 0.000299 0.000064 0.000087
5 C 1.011486 3.044358 0.002941 0.000496 0.000148 -0.000173
6 C -0.190303 0.653187 -0.044152 -0.000805 -0.000392 0.000125
7 C 1.124317 -1.687448 -0.008165 -0.000600 0.000595 -0.000026
8 Br 4.749673 -1.749476 0.131460 0.000672 -0.000266 0.000071
9 C -0.106048 -3.963758 -0.069086 0.000237 0.000200 -0.000085
10 C -2.765192 -4.033789 -0.166945 -0.000146 -0.000091 0.000046
11 C -4.134826 -1.836714 -0.200192 -0.000461 -0.000046 -0.000205
12 C -2.891564 0.527151 -0.139491 0.000671 0.000404 0.000179
13 H -7.589706 4.283763 -0.259984 0.000193 -0.000063 0.000121
14 H -4.140234 6.860409 -0.164827 0.000100 0.000061 0.000011
15 H 0.526571 7.032894 -0.006151 -0.000192 -0.000169 -0.000034
16 H 3.044866 3.136792 0.073651 -0.000202 -0.000093 0.000013
17 H 0.959694 -5.702797 -0.039912 -0.000137 0.000022 0.000017
18 H -3.709794 -5.843841 -0.215433 0.000209 0.000122 -0.000025
19 H -6.171468 -1.876425 -0.271121 0.000229 0.000074 0.000067
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.38 | 459.03 |
----------------------------------------
| WALL | 0.37 | 459.29 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -3034.88542385 -9.1D-06 0.00068 0.00012 0.00982 0.04306 16533.9
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36755 -0.00016
2 Stretch 1 13 0.96153 -0.00014
3 Stretch 2 3 1.37281 0.00003
4 Stretch 2 12 1.42308 -0.00032
5 Stretch 3 4 1.40796 0.00008
6 Stretch 3 14 1.08319 -0.00000
7 Stretch 4 5 1.36988 -0.00017
8 Stretch 4 15 1.08086 -0.00024
9 Stretch 5 6 1.41640 0.00003
10 Stretch 5 16 1.07778 -0.00021
11 Stretch 6 7 1.42073 -0.00026
12 Stretch 6 12 1.43189 -0.00024
13 Stretch 7 8 1.92016 0.00068
14 Stretch 7 9 1.36965 -0.00018
15 Stretch 9 10 1.40860 -0.00007
16 Stretch 9 17 1.07943 -0.00009
17 Stretch 10 11 1.37016 -0.00012
18 Stretch 10 18 1.08073 -0.00020
19 Stretch 11 12 1.41373 -0.00003
20 Stretch 11 19 1.07860 -0.00023
21 Bend 1 2 3 122.62957 -0.00007
22 Bend 1 2 12 116.36329 0.00016
23 Bend 2 1 13 109.37426 -0.00015
24 Bend 2 3 4 119.95083 0.00001
25 Bend 2 3 14 120.07536 0.00006
26 Bend 2 12 6 118.31871 0.00016
27 Bend 2 12 11 121.24422 -0.00020
28 Bend 3 2 12 121.00696 -0.00009
29 Bend 3 4 5 121.13580 -0.00006
30 Bend 3 4 15 118.97165 -0.00002
31 Bend 4 3 14 119.97380 -0.00007
32 Bend 4 5 6 120.21647 -0.00013
33 Bend 4 5 16 120.48113 0.00011
34 Bend 5 4 15 119.89252 0.00008
35 Bend 5 6 7 123.96962 -0.00021
36 Bend 5 6 12 119.37098 0.00011
37 Bend 6 5 16 119.30240 0.00002
38 Bend 6 7 8 120.30741 0.00026
39 Bend 6 7 9 122.25295 -0.00004
40 Bend 6 12 11 120.43690 0.00005
41 Bend 7 6 12 116.65925 0.00010
42 Bend 7 9 10 119.92599 0.00007
43 Bend 7 9 17 120.07212 0.00002
44 Bend 8 7 9 117.43964 -0.00022
45 Bend 9 10 11 120.43623 -0.00005
46 Bend 9 10 18 119.09376 -0.00005
47 Bend 10 9 17 120.00184 -0.00009
48 Bend 10 11 12 120.28836 -0.00013
49 Bend 10 11 19 120.82822 0.00010
50 Bend 11 10 18 120.47001 0.00009
51 Bend 12 11 19 118.88340 0.00003
52 Torsion 1 2 3 4 -179.97857 0.00000
53 Torsion 1 2 3 14 0.04271 0.00001
54 Torsion 1 2 12 6 -179.95536 0.00000
55 Torsion 1 2 12 11 0.19702 0.00002
56 Torsion 2 3 4 5 0.03733 0.00001
57 Torsion 2 3 4 15 179.96771 -0.00000
58 Torsion 2 12 6 5 -0.15226 -0.00002
59 Torsion 2 12 6 7 179.98138 -0.00000
60 Torsion 2 12 11 10 179.88033 -0.00001
61 Torsion 2 12 11 19 -0.17322 -0.00002
62 Torsion 3 2 1 13 -0.99314 -0.00006
63 Torsion 3 2 12 6 0.19441 0.00002
64 Torsion 3 2 12 11 -179.65321 0.00004
65 Torsion 3 4 5 6 0.00231 -0.00001
66 Torsion 3 4 5 16 -179.97383 0.00000
67 Torsion 4 3 2 12 -0.13791 -0.00001
68 Torsion 4 5 6 7 179.91344 -0.00001
69 Torsion 4 5 6 12 0.05745 0.00001
70 Torsion 5 4 3 14 -179.98393 0.00000
71 Torsion 5 6 7 8 0.37208 0.00004
72 Torsion 5 6 7 9 -179.65346 0.00004
73 Torsion 5 6 12 11 179.69664 -0.00004
74 Torsion 6 5 4 15 -179.92744 0.00000
75 Torsion 6 7 9 10 -0.10507 -0.00001
76 Torsion 6 7 9 17 179.96866 -0.00000
77 Torsion 6 12 11 10 0.03591 0.00001
78 Torsion 6 12 11 19 179.98236 -0.00000
79 Torsion 7 6 5 16 -0.11014 -0.00001
80 Torsion 7 6 12 11 -0.16972 -0.00002
81 Torsion 7 9 10 11 -0.04073 -0.00000
82 Torsion 7 9 10 18 179.95888 -0.00000
83 Torsion 8 7 6 12 -179.76835 0.00002
84 Torsion 8 7 9 10 179.87008 -0.00001
85 Torsion 8 7 9 17 -0.05618 -0.00000
86 Torsion 9 7 6 12 0.20611 0.00002
87 Torsion 9 10 11 12 0.07346 0.00000
88 Torsion 9 10 11 19 -179.87194 0.00001
89 Torsion 11 10 9 17 179.88559 -0.00001
90 Torsion 12 2 1 13 179.15928 -0.00004
91 Torsion 12 2 3 14 179.88337 -0.00001
92 Torsion 12 6 5 16 -179.96613 0.00001
93 Torsion 12 11 10 18 -179.92614 0.00000
94 Torsion 14 3 4 15 -0.05355 -0.00001
95 Torsion 15 4 5 16 0.09642 0.00001
96 Torsion 17 9 10 18 -0.11481 -0.00001
97 Torsion 18 10 11 19 0.12847 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40846E-07
Largest S eigenvalue : 9.82977E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.89D-07 7.97D-07 1.84D-06 2.27D-06 3.30D-06 7.99D-06
8.39D-06 9.83D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 16535.2
Time prior to 1st pass: 16535.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8854283649 -3.94D+03 1.60D-05 2.47D-05 16713.5
d= 0,ls=0.0,diis 2 -3034.8854307121 -2.35D-06 5.77D-06 4.13D-06 16891.8
d= 0,ls=0.0,diis 3 -3034.8854296428 1.07D-06 3.76D-06 1.20D-05 17070.1
d= 0,ls=0.0,diis 4 -3034.8854312640 -1.62D-06 4.10D-07 6.56D-08 17248.4
d= 0,ls=0.0,diis 5 -3034.8854312704 -6.47D-09 1.43D-07 2.07D-08 17426.6
Total DFT energy = -3034.885431270428
One electron energy = -6000.140178312215
Coulomb energy = 2219.408955390828
Exchange-Corr. energy = -156.897929219810
Nuclear repulsion energy = 902.743720870769
Numeric. integr. density = 110.000011009304
Total iterative time = 891.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828846D+02
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251642D+01
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973490 8 Br s 206 -0.051407 8 Br s
209 -0.047508 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025846 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633370D+01
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998779 8 Br px 212 -0.046300 8 Br py
213 0.037871 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633026D+01
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999398 8 Br pz 211 -0.038191 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633009D+01
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999159 8 Br py 211 0.046003 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917651D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040229 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025488D+01
MO Center= -2.3D+00, 1.5D+00, -9.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452607 2 C s
39 0.045898 2 C s 35 0.039313 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023908D+01
MO Center= 5.9D-01, -8.9D-01, -4.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565287 7 C s 176 0.452530 7 C s
184 0.044213 7 C s 180 0.036562 7 C s
198 -0.029226 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020701D+01
MO Center= -1.0D-01, 3.5D-01, -2.4D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564802 6 C s 147 0.452103 6 C s
151 0.043547 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020125D+01
MO Center= -1.5D+00, 2.8D-01, -7.4D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564728 12 C s 361 0.452038 12 C s
365 0.042936 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019324D+01
MO Center= -6.2D-02, -2.1D+00, -3.7D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564019 9 C s 274 0.451806 9 C s
282 0.041617 9 C s 278 0.039609 9 C s
302 0.035596 10 C s 303 0.028607 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019029D+01
MO Center= -2.2D-01, 2.8D+00, -2.1D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562226 4 C s 89 0.450449 4 C s
59 0.054392 3 C s 97 0.047274 4 C s
60 0.043664 3 C s 93 0.036415 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018922D+01
MO Center= -1.5D+00, -2.1D+00, -8.8D-02, r^2= 9.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555345 10 C s 303 0.444927 10 C s
331 0.098617 11 C s 332 0.079079 11 C s
311 0.050849 10 C s 307 0.036196 10 C s
273 -0.035413 9 C s 274 -0.028258 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018762D+01
MO Center= -1.6D+00, 2.7D+00, -6.9D-02, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562477 3 C s 60 0.450516 3 C s
88 -0.054437 4 C s 89 -0.043525 4 C s
68 0.041922 3 C s 64 0.040701 3 C s
155 0.027009 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018724D+01
MO Center= -2.2D+00, -1.0D+00, -1.1D-01, r^2= 8.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556363 11 C s 332 0.445571 11 C s
302 -0.098658 10 C s 303 -0.078946 10 C s
336 0.041007 11 C s 340 0.035400 11 C s
184 0.028284 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017993D+01
MO Center= 5.3D-01, 1.6D+00, 1.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564855 5 C s 118 0.452343 5 C s
122 0.043202 5 C s 126 0.031116 5 C s
184 0.030302 7 C s 39 0.029685 2 C s
157 0.028668 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701160D+00
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943134 8 Br s 208 0.063570 8 Br s
209 -0.025635 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530010D+00
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.028987 8 Br px 217 0.108295 8 Br px
210 -0.053010 8 Br s 215 -0.045903 8 Br py
189 0.044451 7 C px 216 0.038992 8 Br pz
256 -0.038456 8 Br fxyy 258 -0.038535 8 Br fxzz
253 -0.036275 8 Br fxxx 223 0.033963 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518867D+00
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006741 8 Br pz 219 0.065270 8 Br pz
214 -0.038461 8 Br px 222 0.035993 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.518466D+00
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013193 8 Br py 218 0.077370 8 Br py
214 0.044945 8 Br px 221 0.032177 8 Br py
259 -0.028178 8 Br fyyy 261 -0.028135 8 Br fyzz
254 -0.026700 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.644976D+00
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.961566 8 Br dxx 234 -0.494537 8 Br dzz
232 -0.467465 8 Br dyy 230 -0.118739 8 Br dxy
231 0.110429 8 Br dxz 235 0.082760 8 Br dxx
240 -0.044925 8 Br dzz 238 -0.042615 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641810D+00
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.668082 8 Br dxz 237 0.144206 8 Br dxz
233 -0.074610 8 Br dyz 229 -0.063740 8 Br dxx
234 0.063252 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.641512D+00
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.667331 8 Br dxy 236 0.144583 8 Br dxy
232 -0.071827 8 Br dyy 229 0.068738 8 Br dxx
233 0.062649 8 Br dyz
Vector 24 Occ=2.000000D+00 E=-2.632594D+00
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.843459 8 Br dyy 234 -0.828627 8 Br dzz
230 0.076957 8 Br dxy 238 0.072117 8 Br dyy
240 -0.070690 8 Br dzz 231 0.060891 8 Br dxz
Vector 25 Occ=2.000000D+00 E=-2.632593D+00
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.672345 8 Br dyz 239 0.142675 8 Br dyz
231 0.074713 8 Br dxz 230 -0.062453 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.082302D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506255 1 O s 10 0.357709 1 O s
2 -0.172258 1 O s 35 0.138954 2 C s
39 0.126236 2 C s 1 -0.111635 1 O s
155 0.101698 6 C s 40 0.088322 2 C px
389 0.088425 13 H s 68 -0.083151 3 C s
Vector 27 Occ=2.000000D+00 E=-8.952145D-01
MO Center= -5.5D-01, -4.2D-02, -4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236455 6 C s 365 0.205882 12 C s
180 0.199456 7 C s 278 0.153972 9 C s
336 0.141155 11 C s 122 0.133732 5 C s
307 0.130895 10 C s 207 0.113900 8 Br s
35 0.103424 2 C s 93 0.103667 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438489D-01
MO Center= -4.9D-01, 6.3D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210054 4 C s 64 0.208227 3 C s
278 -0.183764 9 C s 180 -0.177204 7 C s
207 -0.170561 8 Br s 35 0.164299 2 C s
122 0.146679 5 C s 307 -0.134685 10 C s
209 -0.122007 8 Br s 68 0.087723 3 C s
Vector 29 Occ=2.000000D+00 E=-8.140982D-01
MO Center= 1.0D-01, -6.4D-01, -2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.359947 8 Br s 209 0.259176 8 Br s
336 -0.229225 11 C s 307 -0.175788 10 C s
365 -0.161428 12 C s 180 0.149078 7 C s
208 0.135097 8 Br s 122 0.125549 5 C s
340 -0.086007 11 C s 332 0.085110 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625468D-01
MO Center= -8.4D-01, 1.9D-01, -5.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227042 12 C s 278 -0.221782 9 C s
93 -0.205610 4 C s 307 -0.202730 10 C s
64 -0.180907 3 C s 151 0.159928 6 C s
207 0.105344 8 Br s 282 -0.085213 9 C s
361 -0.084251 12 C s 274 0.082686 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601970D-01
MO Center= -1.4D-01, 7.7D-01, -2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.321963 8 Br s 35 0.225122 2 C s
122 -0.220075 5 C s 209 0.220897 8 Br s
151 -0.211709 6 C s 64 0.175737 3 C s
208 0.126654 8 Br s 6 -0.104153 1 O s
126 -0.085038 5 C s 118 0.081409 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223600D-01
MO Center= -3.9D-01, -2.1D-01, -3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265746 8 Br s 336 0.232046 11 C s
209 0.190121 8 Br s 180 -0.178177 7 C s
278 -0.168474 9 C s 122 0.157473 5 C s
35 -0.145889 2 C s 93 0.138453 4 C s
307 0.130578 10 C s 208 0.104838 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.528182D-01
MO Center= -1.3D+00, 7.6D-01, -6.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211439 3 C s 278 -0.187460 9 C s
122 -0.158013 5 C s 35 -0.146757 2 C s
68 0.125754 3 C s 151 0.119118 6 C s
7 -0.113513 1 O px 37 0.111311 2 C py
336 0.109071 11 C s 8 0.094647 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359480D-01
MO Center= -8.3D-01, 3.5D-01, -5.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233193 4 C s 307 -0.230747 10 C s
35 -0.121939 2 C s 180 0.116855 7 C s
151 -0.114492 6 C s 365 0.113781 12 C s
122 -0.108387 5 C s 338 0.096777 11 C py
124 0.095112 5 C py 336 0.091376 11 C s
Vector 35 Occ=2.000000D+00 E=-6.061578D-01
MO Center= -1.4D+00, 3.7D-01, -6.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184032 7 C s 365 -0.182558 12 C s
7 0.170945 1 O px 207 -0.137225 8 Br s
152 0.134983 6 C px 336 0.132330 11 C s
11 0.127784 1 O px 3 0.117038 1 O px
36 -0.110150 2 C px 278 -0.096946 9 C s
Vector 36 Occ=2.000000D+00 E=-5.594085D-01
MO Center= -1.2D+00, 5.3D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162802 11 C s 122 0.148301 5 C s
307 -0.137098 10 C s 93 -0.127336 4 C s
7 -0.120710 1 O px 8 0.110695 1 O py
182 -0.109507 7 C py 151 -0.107238 6 C s
279 0.104988 9 C px 390 0.093625 13 H s
Vector 37 Occ=2.000000D+00 E=-5.262295D-01
MO Center= -1.1D+00, 1.9D-01, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123314 11 C px 65 0.117162 3 C px
367 0.113824 12 C py 450 0.102035 19 H s
94 -0.101444 4 C px 308 -0.097922 10 C px
180 0.096840 7 C s 207 -0.089639 8 Br s
333 -0.089385 11 C px 420 -0.089780 16 H s
Vector 38 Occ=2.000000D+00 E=-5.201001D-01
MO Center= -9.3D-01, 5.7D-01, -5.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153617 3 C py 280 -0.135600 9 C py
400 0.134242 14 H s 35 -0.127491 2 C s
124 -0.120518 5 C py 180 -0.119900 7 C s
338 0.111036 11 C py 430 0.110988 17 H s
62 0.110277 3 C py 64 0.107723 3 C s
Vector 39 Occ=2.000000D+00 E=-4.925360D-01
MO Center= -7.6D-01, 7.1D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140332 5 C px 7 -0.119155 1 O px
36 0.113035 2 C px 153 -0.113208 6 C py
309 -0.105864 10 C py 95 0.101067 4 C py
119 0.100888 5 C px 182 0.101137 7 C py
420 0.098473 16 H s 366 -0.096861 12 C px
Vector 40 Occ=2.000000D+00 E=-4.689135D-01
MO Center= -1.1D+00, 1.1D-01, -6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.139944 9 C px 308 -0.134653 10 C px
366 0.132866 12 C px 94 0.125807 4 C px
152 -0.125259 6 C px 65 -0.105231 3 C px
7 0.104379 1 O px 275 0.097864 9 C px
430 0.094256 17 H s 304 -0.093711 10 C px
Vector 41 Occ=2.000000D+00 E=-4.485110D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156295 7 C py 66 -0.139534 3 C py
280 -0.138781 9 C py 367 -0.121177 12 C py
37 0.116095 2 C py 338 0.113138 11 C py
178 0.111722 7 C py 400 -0.110019 14 H s
62 -0.098861 3 C py 276 -0.098293 9 C py
Vector 42 Occ=2.000000D+00 E=-4.361259D-01
MO Center= -2.1D+00, 1.1D+00, -9.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239881 1 O pz 13 0.209485 1 O pz
38 0.195074 2 C pz 5 0.163970 1 O pz
368 0.135987 12 C pz 34 0.126740 2 C pz
42 0.107837 2 C pz 67 0.101713 3 C pz
154 0.100955 6 C pz 364 0.086073 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.283873D-01
MO Center= -5.5D-01, -5.0D-01, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191840 11 C px 181 0.174634 7 C px
220 -0.171805 8 Br px 217 -0.157023 8 Br px
450 -0.137088 19 H s 333 0.133291 11 C px
177 0.115817 7 C px 449 -0.115217 19 H s
184 0.106162 7 C s 207 -0.104385 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.219000D-01
MO Center= -8.9D-01, 8.1D-01, -5.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196354 4 C py 309 0.160170 10 C py
124 -0.154567 5 C py 91 0.138428 4 C py
410 0.121715 15 H s 99 0.118848 4 C py
305 0.112379 10 C py 120 -0.110767 5 C py
338 -0.107462 11 C py 409 0.107462 15 H s
Vector 45 Occ=2.000000D+00 E=-4.067035D-01
MO Center= -1.3D+00, 3.2D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181604 1 O py 10 -0.161525 1 O s
12 0.143805 1 O py 123 -0.140669 5 C px
4 0.127586 1 O py 6 -0.124144 1 O s
280 0.120503 9 C py 430 -0.113059 17 H s
420 -0.100248 16 H s 119 -0.099262 5 C px
Vector 46 Occ=2.000000D+00 E=-3.928361D-01
MO Center= -9.8D-01, -1.0D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220117 1 O pz 13 0.194267 1 O pz
183 -0.175710 7 C pz 5 0.150406 1 O pz
154 -0.142560 6 C pz 281 -0.132346 9 C pz
179 -0.112537 7 C pz 187 -0.111957 7 C pz
219 -0.101294 8 Br pz 310 -0.098466 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.876214D-01
MO Center= -7.9D-01, 7.5D-01, -4.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.172114 4 C px 65 0.166145 3 C px
8 0.142557 1 O py 12 0.119114 1 O py
90 -0.119370 4 C px 61 0.117549 3 C px
123 0.114857 5 C px 220 0.113440 8 Br px
181 -0.108345 7 C px 7 0.106999 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596887D-01
MO Center= -7.8D-01, 2.9D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167019 2 C py 41 0.126708 2 C py
153 0.124732 6 C py 182 -0.122905 7 C py
338 0.123174 11 C py 367 -0.120985 12 C py
95 0.119259 4 C py 33 0.115746 2 C py
66 -0.113036 3 C py 124 -0.112704 5 C py
Vector 49 Occ=2.000000D+00 E=-3.510162D-01
MO Center= -5.5D-01, -1.7D-02, -4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.149749 6 C px 220 0.136155 8 Br px
366 -0.136757 12 C px 337 0.125763 11 C px
217 0.123108 8 Br px 279 0.107499 9 C px
148 0.106141 6 C px 308 -0.104666 10 C px
450 -0.102382 19 H s 362 -0.096169 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392406D-01
MO Center= -7.5D-01, 1.1D+00, -4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192120 4 C pz 9 -0.166963 1 O pz
125 0.163152 5 C pz 13 -0.153611 1 O pz
67 0.141324 3 C pz 100 0.140030 4 C pz
92 0.124867 4 C pz 129 0.116381 5 C pz
281 -0.115514 9 C pz 5 -0.114487 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.214998D-01
MO Center= 3.0D-01, -8.1D-01, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297131 8 Br pz 222 0.228279 8 Br pz
339 -0.172504 11 C pz 225 0.167801 8 Br pz
310 -0.137529 10 C pz 343 -0.128506 11 C pz
368 -0.121508 12 C pz 335 -0.113089 11 C pz
183 0.103802 7 C pz 314 -0.104270 10 C pz
Vector 52 Occ=2.000000D+00 E=-2.927148D-01
MO Center= 2.3D+00, -8.7D-01, 6.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417251 8 Br py 221 0.342460 8 Br py
224 0.269817 8 Br py 215 -0.094927 8 Br py
186 -0.076198 7 C py 199 0.060998 7 C dxy
264 0.060552 8 Br fxxy 279 0.058706 9 C px
123 -0.058325 5 C px 269 0.058262 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.662851D-01
MO Center= -4.9D-02, 2.7D-01, -2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.257024 8 Br pz 222 0.196459 8 Br pz
225 0.177437 8 Br pz 154 -0.171990 6 C pz
67 0.150232 3 C pz 9 -0.143292 1 O pz
13 -0.136069 1 O pz 158 -0.128421 6 C pz
71 0.124233 3 C pz 183 -0.115345 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639961D-01
MO Center= -7.0D-01, -1.9D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.208751 12 C pz 281 0.192528 9 C pz
372 -0.163166 12 C pz 285 0.160937 9 C pz
96 0.149503 4 C pz 310 0.137387 10 C pz
364 -0.136297 12 C pz 154 -0.127766 6 C pz
277 0.127298 9 C pz 67 0.121736 3 C pz
Vector 55 Occ=2.000000D+00 E=-2.199624D-01
MO Center= -8.0D-01, 5.7D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180695 5 C pz 129 0.166850 5 C pz
38 -0.163773 2 C pz 183 -0.153518 7 C pz
42 -0.149966 2 C pz 339 0.141021 11 C pz
13 0.139241 1 O pz 9 0.137512 1 O pz
67 -0.133619 3 C pz 71 -0.129354 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.741219D-02
MO Center= -8.1D-01, 3.9D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.340065 7 C pz 347 0.310728 11 C pz
187 0.262238 7 C pz 343 0.246857 11 C pz
42 -0.243487 2 C pz 289 -0.209922 9 C pz
183 0.202365 7 C pz 129 -0.193829 5 C pz
339 0.188311 11 C pz 133 -0.186617 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.467347D-02
MO Center= -8.2D-01, 3.3D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418690 12 C pz 162 -0.379440 6 C pz
104 0.355836 4 C pz 75 -0.345059 3 C pz
318 -0.318224 10 C pz 289 0.295516 9 C pz
100 0.255878 4 C pz 314 -0.252941 10 C pz
158 -0.249287 6 C pz 372 0.243619 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.007983D-02
MO Center= -2.7D+00, 2.0D+00, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.657553 14 H s 74 -1.113192 3 C py
392 0.996375 13 H s 452 0.761553 19 H s
44 0.728280 2 C px 159 -0.700542 6 C s
160 0.697330 6 C px 374 -0.619668 12 C px
344 -0.606472 11 C s 43 -0.572413 2 C s
Vector 59 Occ=0.000000D+00 E=-1.393259D-02
MO Center= 1.1D+00, 1.8D-01, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.706585 8 Br s 402 -1.130374 14 H s
189 -1.093744 7 C px 226 -0.838461 8 Br px
422 -0.785520 16 H s 161 0.743033 6 C py
74 0.697671 3 C py 188 -0.651619 7 C s
375 0.603029 12 C py 442 0.588370 18 H s
Vector 60 Occ=0.000000D+00 E=-1.060654D-04
MO Center= -1.3D-01, -2.0D+00, -3.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.547852 7 C px 210 -3.047973 8 Br s
315 -2.474843 10 C s 442 2.396332 18 H s
432 2.165253 17 H s 287 -2.033874 9 C px
317 1.714804 10 C py 422 1.664066 16 H s
72 -1.492838 3 C s 188 1.298591 7 C s
Vector 61 Occ=0.000000D+00 E= 4.095333D-03
MO Center= -9.2D-01, 2.6D+00, -4.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.072370 15 H s 103 -1.887095 4 C py
402 1.464438 14 H s 452 -1.361316 19 H s
44 -1.317238 2 C px 375 -1.313959 12 C py
102 -1.305860 4 C px 442 -1.232961 18 H s
392 -1.006646 13 H s 161 -0.940450 6 C py
Vector 62 Occ=0.000000D+00 E= 1.579499D-02
MO Center= -6.6D-01, 5.7D-01, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.754151 6 C pz 133 0.749490 5 C pz
191 0.636527 7 C pz 46 0.360636 2 C pz
42 0.345017 2 C pz 347 0.340193 11 C pz
104 -0.325429 4 C pz 289 -0.311884 9 C pz
129 0.281713 5 C pz 158 -0.250306 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.118212D-02
MO Center= -7.3D-01, -1.6D+00, -5.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.824658 17 H s 288 2.866417 9 C py
442 -2.731158 18 H s 210 -2.445920 8 Br s
287 -2.306223 9 C px 452 -2.229868 19 H s
412 -2.124420 15 H s 317 -2.100651 10 C py
189 2.086951 7 C px 101 1.926619 4 C s
Vector 64 Occ=0.000000D+00 E= 2.426881D-02
MO Center= -6.2D-01, 9.1D-01, -3.9D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.741232 16 H s 402 -3.684624 14 H s
131 -3.393480 5 C px 345 3.336387 11 C px
452 3.277279 19 H s 374 -2.280256 12 C px
74 2.183313 3 C py 442 -1.864376 18 H s
73 -1.853013 3 C px 432 -1.859341 17 H s
Vector 65 Occ=0.000000D+00 E= 4.063164D-02
MO Center= -5.8D-01, 1.1D+00, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.643508 14 H s 74 -2.662590 3 C py
101 2.388708 4 C s 210 2.290707 8 Br s
412 -1.848402 15 H s 392 -1.755973 13 H s
442 -1.413312 18 H s 345 1.399777 11 C px
44 -1.373525 2 C px 130 1.333051 5 C s
Vector 66 Occ=0.000000D+00 E= 4.233325D-02
MO Center= 2.4D-01, -2.9D-01, 4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.695207 12 C pz 162 -1.348662 6 C pz
191 1.214339 7 C pz 347 -1.085431 11 C pz
228 -0.998962 8 Br pz 46 -0.881518 2 C pz
289 -0.883637 9 C pz 219 0.525092 8 Br pz
225 0.465710 8 Br pz 318 0.421275 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.839633D-02
MO Center= -4.5D-01, -1.2D+00, -4.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.927940 19 H s 210 4.746121 8 Br s
442 4.415716 18 H s 189 -3.305062 7 C px
345 -3.221815 11 C px 130 -3.141294 5 C s
317 3.051835 10 C py 422 3.043257 16 H s
131 -2.893001 5 C px 315 2.683332 10 C s
Vector 68 Occ=0.000000D+00 E= 5.183338D-02
MO Center= 5.0D-01, 7.5D-01, 6.8D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.267289 15 H s 210 4.736046 8 Br s
402 -4.401328 14 H s 189 -4.276880 7 C px
432 3.858180 17 H s 103 -3.659141 4 C py
422 -3.491743 16 H s 442 -2.566455 18 H s
74 2.534444 3 C py 131 2.050473 5 C px
Vector 69 Occ=0.000000D+00 E= 6.320826D-02
MO Center= -1.0D-01, 6.2D-01, -3.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.714650 12 C pz 228 1.241870 8 Br pz
347 -1.233638 11 C pz 46 -0.948905 2 C pz
75 -0.801571 3 C pz 318 0.743017 10 C pz
191 -0.725343 7 C pz 104 0.541917 4 C pz
219 -0.485426 8 Br pz 225 -0.472112 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.657627D-02
MO Center= -6.9D-01, 1.4D-01, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.436114 10 C pz 104 1.412995 4 C pz
289 -1.323714 9 C pz 191 1.308514 7 C pz
46 1.198243 2 C pz 75 -1.165536 3 C pz
376 -0.487708 12 C pz 228 -0.446763 8 Br pz
162 -0.428978 6 C pz 133 -0.335028 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.912545D-02
MO Center= -7.6D-01, 4.1D-01, -4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.261253 6 C pz 376 -4.059005 12 C pz
191 -2.679776 7 C pz 46 2.548980 2 C pz
133 -1.851574 5 C pz 347 1.675457 11 C pz
75 -1.662594 3 C pz 289 1.580978 9 C pz
104 0.442578 4 C pz 225 0.413525 8 Br pz
Vector 72 Occ=0.000000D+00 E= 7.314690D-02
MO Center= -1.7D-02, 3.3D-01, -2.7D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.275663 8 Br s 189 -5.763212 7 C px
44 4.278554 2 C px 188 -4.247999 7 C s
102 3.358473 4 C px 412 -3.008995 15 H s
373 -2.934732 12 C s 315 2.911874 10 C s
226 -2.754914 8 Br px 130 -2.624835 5 C s
Vector 73 Occ=0.000000D+00 E= 7.832092D-02
MO Center= 9.5D-02, -2.3D-01, -1.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.019152 10 C s 189 4.993682 7 C px
442 4.544518 18 H s 402 -4.028473 14 H s
317 3.777292 10 C py 412 3.721468 15 H s
188 3.473924 7 C s 287 -3.352425 9 C px
74 2.891345 3 C py 373 2.790403 12 C s
Vector 74 Occ=0.000000D+00 E= 8.636991D-02
MO Center= -4.6D-01, 6.6D-01, -2.6D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.357210 10 C s 101 -6.521030 4 C s
210 -6.538593 8 Br s 189 5.859986 7 C px
73 5.029572 3 C px 344 4.348923 11 C s
130 -4.098886 5 C s 422 -3.763428 16 H s
316 2.405443 10 C px 72 2.299162 3 C s
Vector 75 Occ=0.000000D+00 E= 9.056410D-02
MO Center= -2.0D+00, 1.6D+00, -7.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.494211 7 C px 160 -5.439858 6 C px
44 -5.371706 2 C px 374 4.914583 12 C px
210 -4.788379 8 Br s 402 -4.280367 14 H s
74 4.165048 3 C py 161 3.639261 6 C py
422 -3.245511 16 H s 344 3.113999 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003736D-01
MO Center= 2.7D-01, -1.7D-01, -1.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.915213 10 C s 210 -7.931474 8 Br s
130 -7.058191 5 C s 101 -6.480290 4 C s
102 5.002889 4 C px 422 4.827660 16 H s
412 -4.193841 15 H s 344 4.154675 11 C s
373 -3.939038 12 C s 72 3.659080 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041284D-01
MO Center= -3.5D-01, -8.0D-01, -4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.874409 12 C pz 162 3.583257 6 C pz
46 2.835520 2 C pz 347 2.076520 11 C pz
133 -2.064860 5 C pz 191 -1.553254 7 C pz
75 -1.534251 3 C pz 228 1.100293 8 Br pz
318 -1.089271 10 C pz 104 0.931981 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089627D-01
MO Center= -9.0D-01, 4.0D+00, -4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.562052 15 H s 402 5.751177 14 H s
103 -5.460464 4 C py 74 -4.275571 3 C py
375 -4.088418 12 C py 161 -3.769051 6 C py
102 -3.439984 4 C px 315 -3.166448 10 C s
72 -2.995121 3 C s 44 -2.970139 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111444D-01
MO Center= -1.5D+00, -3.1D+00, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.590788 10 C s 189 8.818192 7 C px
317 7.114286 10 C py 442 7.051432 18 H s
287 -6.856444 9 C px 210 -5.985369 8 Br s
72 -5.220742 3 C s 432 4.826659 17 H s
344 -4.146449 11 C s 346 -3.501037 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114805D-01
MO Center= -2.0D-01, 7.6D-01, -7.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.344614 6 C pz 191 -2.280605 7 C pz
133 -1.970765 5 C pz 289 1.710463 9 C pz
315 -1.396523 10 C s 376 -1.378319 12 C pz
75 1.170925 3 C pz 189 1.035453 7 C px
287 -0.963578 9 C px 72 -0.763432 3 C s
Vector 81 Occ=0.000000D+00 E= 1.155741D-01
MO Center= -2.7D-01, 9.7D-02, -2.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.099116 10 C s 101 -14.428621 4 C s
130 -11.284057 5 C s 73 11.145225 3 C px
287 9.157212 9 C px 72 8.993982 3 C s
344 8.041311 11 C s 210 7.815866 8 Br s
188 -7.720802 7 C s 373 -6.974313 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245311D-01
MO Center= -7.6D-01, 2.5D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.891587 12 C pz 104 1.764865 4 C pz
347 1.491793 11 C pz 191 -1.286584 7 C pz
133 -0.781056 5 C pz 75 -0.684768 3 C pz
162 0.665743 6 C pz 228 0.478741 8 Br pz
318 0.341552 10 C pz 100 -0.301380 4 C pz
Vector 83 Occ=0.000000D+00 E= 1.302389D-01
MO Center= -1.6D+00, -1.6D+00, -8.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.143731 17 H s 288 9.306903 9 C py
345 -9.178787 11 C px 452 -8.787524 19 H s
103 5.185816 4 C py 161 4.872063 6 C py
287 -4.332268 9 C px 131 4.070059 5 C px
130 3.519635 5 C s 412 -3.529941 15 H s
Vector 84 Occ=0.000000D+00 E= 1.323252D-01
MO Center= -6.4D-01, 4.7D-01, -5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.615166 4 C pz 75 -3.084803 3 C pz
318 -3.077766 10 C pz 162 3.033782 6 C pz
133 -2.896738 5 C pz 289 2.377710 9 C pz
376 -2.210089 12 C pz 347 2.157334 11 C pz
46 1.796669 2 C pz 191 -1.514990 7 C pz
Vector 85 Occ=0.000000D+00 E= 1.348307D-01
MO Center= -7.7D-01, -1.0D+00, -5.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.610365 7 C px 345 -5.591028 11 C px
210 -5.480845 8 Br s 374 5.353621 12 C px
160 -4.815586 6 C px 316 4.753137 10 C px
344 4.693027 11 C s 44 -4.330716 2 C px
287 -4.012875 9 C px 402 3.900857 14 H s
Vector 86 Occ=0.000000D+00 E= 1.370661D-01
MO Center= 1.3D-01, 2.2D+00, -6.8D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.268874 16 H s 74 8.034280 3 C py
402 -7.434103 14 H s 131 -6.739773 5 C px
189 -5.427251 7 C px 130 -4.623647 5 C s
374 -4.587061 12 C px 103 -3.998780 4 C py
210 3.763569 8 Br s 45 -3.402558 2 C py
Vector 87 Occ=0.000000D+00 E= 1.506098D-01
MO Center= -1.2D+00, 4.8D-01, -8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.608815 2 C pz 376 -4.513268 12 C pz
75 -2.983542 3 C pz 289 2.530465 9 C pz
191 -1.927268 7 C pz 162 1.285459 6 C pz
318 -1.153151 10 C pz 133 1.050999 5 C pz
347 0.799271 11 C pz 104 0.603521 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.518986D-01
MO Center= -1.1D+00, 1.2D+00, -6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.869495 8 Br s 44 4.196786 2 C px
432 4.092812 17 H s 73 -3.238422 3 C px
412 3.242485 15 H s 422 -2.919996 16 H s
402 -2.773343 14 H s 374 -2.418810 12 C px
288 2.245882 9 C py 103 -2.202594 4 C py
Vector 89 Occ=0.000000D+00 E= 1.535086D-01
MO Center= 1.4D-01, 1.3D+00, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.665921 10 C s 412 -6.562217 15 H s
130 -5.824514 5 C s 422 5.824393 16 H s
103 5.226616 4 C py 131 -5.051704 5 C px
102 4.755917 4 C px 344 3.717563 11 C s
101 -3.347618 4 C s 72 3.164510 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589327D-01
MO Center= -9.6D-01, -8.7D-01, -6.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.291645 5 C s 315 -10.164729 10 C s
442 -9.978811 18 H s 317 -9.212893 10 C py
101 9.120856 4 C s 432 7.743011 17 H s
422 -7.620393 16 H s 102 -7.511938 4 C px
287 -7.437857 9 C px 452 6.475672 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698273D-01
MO Center= -6.6D-01, 1.2D+00, -3.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.097829 4 C s 422 10.612496 16 H s
103 9.324509 4 C py 131 -8.806625 5 C px
412 -8.444957 15 H s 315 -7.963205 10 C s
345 7.529658 11 C px 74 -7.426752 3 C py
72 -7.373140 3 C s 344 -6.610517 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738715D-01
MO Center= -8.9D-01, -5.1D-01, -7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.122518 11 C pz 376 -3.650310 12 C pz
191 3.017055 7 C pz 318 -2.625482 10 C pz
75 1.389446 3 C pz 210 0.816925 8 Br s
228 -0.728730 8 Br pz 104 -0.635113 4 C pz
162 -0.624572 6 C pz 46 -0.607527 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.764618D-01
MO Center= -2.7D-02, -1.0D+00, -1.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.265067 8 Br s 189 -5.214425 7 C px
317 5.083524 10 C py 288 -4.292630 9 C py
374 -4.053924 12 C px 442 3.974237 18 H s
452 -3.979787 19 H s 345 -3.645062 11 C px
287 -3.404221 9 C px 188 -3.362191 7 C s
Vector 94 Occ=0.000000D+00 E= 1.851883D-01
MO Center= -4.7D-01, 5.5D-01, -4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.291600 10 C s 101 -14.846787 4 C s
72 12.478638 3 C s 130 -12.332467 5 C s
287 10.517903 9 C px 373 -9.254456 12 C s
73 8.688567 3 C px 188 -8.525005 7 C s
102 8.211231 4 C px 344 7.761790 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863261D-01
MO Center= -9.3D-01, -4.4D-01, -5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.345552 10 C s 288 10.305845 9 C py
161 9.921270 6 C py 346 9.430317 11 C py
188 -9.185953 7 C s 74 -8.299703 3 C py
317 -8.103750 10 C py 375 -8.097791 12 C py
103 7.545456 4 C py 45 7.059245 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930839D-01
MO Center= -1.8D-01, 6.7D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.161586 4 C pz 75 4.041536 3 C pz
133 4.034328 5 C pz 46 -3.640369 2 C pz
289 2.929980 9 C pz 318 -2.678661 10 C pz
162 -2.567153 6 C pz 376 2.131547 12 C pz
347 1.696756 11 C pz 191 -1.495533 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.943977D-01
MO Center= -6.5D-01, 9.0D-01, -3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.308734 8 Br s 189 14.912578 7 C px
44 -11.547329 2 C px 188 7.440029 7 C s
72 -6.995753 3 C s 374 6.183338 12 C px
102 -6.055529 4 C px 130 5.826512 5 C s
315 -5.728176 10 C s 74 -5.621411 3 C py
Vector 98 Occ=0.000000D+00 E= 2.022501D-01
MO Center= -8.5D-01, -5.5D-01, -7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.788622 7 C pz 289 -4.919524 9 C pz
318 4.293052 10 C pz 46 4.081884 2 C pz
75 -3.065803 3 C pz 347 -2.927381 11 C pz
104 2.681707 4 C pz 133 -2.315338 5 C pz
376 -2.246562 12 C pz 228 -0.663445 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.087778D-01
MO Center= 3.3D-01, -1.2D-01, 7.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.090006 7 C px 315 -13.931899 10 C s
210 -13.406555 8 Br s 188 10.047585 7 C s
130 9.356345 5 C s 373 9.160545 12 C s
72 -8.424862 3 C s 102 -8.267194 4 C px
287 -7.962150 9 C px 101 7.247925 4 C s
Vector 100 Occ=0.000000D+00 E= 2.203648D-01
MO Center= -4.1D-01, 8.4D-01, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.269860 8 Br s 189 -7.535601 7 C px
73 5.745046 3 C px 161 -5.748946 6 C py
44 -5.597122 2 C px 103 -5.139954 4 C py
317 4.552883 10 C py 132 4.422378 5 C py
344 -4.326579 11 C s 130 -4.092472 5 C s
Vector 101 Occ=0.000000D+00 E= 2.210590D-01
MO Center= 9.4D-01, 9.7D-02, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 17.353622 6 C pz 376 -12.561654 12 C pz
191 -9.852382 7 C pz 133 -8.123070 5 C pz
347 4.795255 11 C pz 289 4.675575 9 C pz
104 4.306379 4 C pz 46 4.073656 2 C pz
318 -3.253472 10 C pz 75 -3.031347 3 C pz
Vector 102 Occ=0.000000D+00 E= 2.249819D-01
MO Center= 8.8D-02, 2.6D-01, -1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 32.099803 10 C s 101 -22.443725 4 C s
130 -20.047569 5 C s 72 16.656736 3 C s
344 16.640191 11 C s 287 13.096404 9 C px
190 10.431783 7 C py 73 10.261929 3 C px
346 9.990046 11 C py 373 -9.811661 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267282D-01
MO Center= 1.7D-01, 2.2D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.079348 6 C pz 376 -8.961188 12 C pz
191 -6.281360 7 C pz 347 3.753903 11 C pz
46 2.181906 2 C pz 289 2.143384 9 C pz
318 -1.514088 10 C pz 315 1.330070 10 C s
251 -1.318469 8 Br dyz 104 -1.219424 4 C pz
Vector 104 Occ=0.000000D+00 E= 2.325122D-01
MO Center= -4.5D-01, 2.7D-02, -7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.139755 10 C s 101 -26.601221 4 C s
130 -23.008520 5 C s 72 19.176329 3 C s
190 14.880264 7 C py 344 14.892842 11 C s
73 13.490835 3 C px 373 -13.531798 12 C s
287 13.098721 9 C px 188 -11.467062 7 C s
Vector 105 Occ=0.000000D+00 E= 2.372579D-01
MO Center= -3.6D-01, 7.2D-02, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.855432 10 C s 374 9.743636 12 C px
101 -9.177019 4 C s 160 -8.142154 6 C px
344 7.678306 11 C s 131 6.649008 5 C px
73 6.603264 3 C px 189 6.407422 7 C px
159 5.579645 6 C s 287 4.883393 9 C px
Vector 106 Occ=0.000000D+00 E= 2.423194D-01
MO Center= -6.3D-01, 7.9D-01, -5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.169162 10 C s 101 17.016607 4 C s
189 -14.755270 7 C px 130 12.639107 5 C s
210 9.079730 8 Br s 375 -8.858755 12 C py
344 -8.672727 11 C s 72 -6.406552 3 C s
316 -6.302639 10 C px 73 -5.878108 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449502D-01
MO Center= -1.2D+00, -6.0D-01, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.393281 7 C px 315 -8.241269 10 C s
317 7.820171 10 C py 375 7.412690 12 C py
287 -6.852495 9 C px 346 -5.930729 11 C py
345 5.749344 11 C px 422 -5.309063 16 H s
210 -5.274171 8 Br s 130 5.056670 5 C s
Vector 108 Occ=0.000000D+00 E= 2.581017D-01
MO Center= -9.6D-01, 6.1D-01, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.382970 10 C s 101 -15.906877 4 C s
161 13.779112 6 C py 130 -10.400608 5 C s
72 10.287827 3 C s 188 -10.311443 7 C s
288 9.276171 9 C py 344 9.308938 11 C s
373 -8.399127 12 C s 287 7.469077 9 C px
Vector 109 Occ=0.000000D+00 E= 2.620843D-01
MO Center= -1.0D+00, 6.0D-01, -9.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.095224 10 C s 189 -17.665188 7 C px
130 -16.898628 5 C s 72 15.200670 3 C s
287 14.881255 9 C px 101 -14.343945 4 C s
160 13.795883 6 C px 373 -12.642824 12 C s
374 -10.896260 12 C px 73 10.584407 3 C px
Vector 110 Occ=0.000000D+00 E= 2.632375D-01
MO Center= 9.3D-01, -3.2D-01, 3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.891225 10 C s 189 -6.600662 7 C px
130 -6.383951 5 C s 72 5.692996 3 C s
287 5.626217 9 C px 101 -5.408706 4 C s
160 5.301258 6 C px 373 -4.734332 12 C s
374 -4.194611 12 C px 73 4.046273 3 C px
Vector 111 Occ=0.000000D+00 E= 2.772931D-01
MO Center= -2.7D-01, -1.5D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.466394 10 C s 344 15.835983 11 C s
101 -15.156140 4 C s 161 15.068666 6 C py
287 12.579905 9 C px 45 12.068352 2 C py
346 11.563450 11 C py 73 11.011278 3 C px
131 10.904808 5 C px 188 -10.915927 7 C s
Vector 112 Occ=0.000000D+00 E= 2.824972D-01
MO Center= -1.7D+00, 7.4D-01, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.986063 2 C pz 376 -6.799793 12 C pz
75 -3.262626 3 C pz 17 -2.508453 1 O pz
347 2.304257 11 C pz 162 2.044136 6 C pz
104 1.719110 4 C pz 133 -1.388384 5 C pz
225 1.173992 8 Br pz 318 -1.125294 10 C pz
Vector 113 Occ=0.000000D+00 E= 2.837849D-01
MO Center= -1.3D+00, 8.4D-01, -5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -10.152363 12 C px 44 9.552477 2 C px
189 -9.280344 7 C px 160 9.068459 6 C px
73 -8.428471 3 C px 39 5.914131 2 C s
101 5.573292 4 C s 315 -4.465556 10 C s
132 -4.339380 5 C py 286 4.109173 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915434D-01
MO Center= -1.3D+00, -6.3D-02, -7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.140479 4 C s 315 -16.363405 10 C s
130 11.554923 5 C s 344 -10.853079 11 C s
189 -10.735507 7 C px 74 -10.172305 3 C py
103 10.029437 4 C py 72 -9.512595 3 C s
316 -8.483814 10 C px 73 -7.437633 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978898D-01
MO Center= -4.0D-01, 7.8D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.701339 10 C s 101 -15.663798 4 C s
130 -15.355322 5 C s 375 10.399941 12 C py
102 10.263295 4 C px 344 8.872393 11 C s
73 8.815177 3 C px 190 8.615610 7 C py
72 7.285123 3 C s 316 7.206185 10 C px
Vector 116 Occ=0.000000D+00 E= 3.029784D-01
MO Center= -4.1D-01, -1.3D-01, -3.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.230930 2 C px 189 -9.577298 7 C px
375 9.557215 12 C py 160 8.180655 6 C px
345 -8.173889 11 C px 374 -8.160814 12 C px
102 7.722539 4 C px 103 7.596029 4 C py
315 7.496884 10 C s 130 -7.216750 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152982D-01
MO Center= 1.4D-01, 7.7D-01, -1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.912230 10 C s 130 -11.556621 5 C s
287 11.129516 9 C px 74 -10.417005 3 C py
72 9.872463 3 C s 103 9.714113 4 C py
373 -9.373046 12 C s 188 -9.194028 7 C s
102 8.679591 4 C px 210 8.687431 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.153543D-01
MO Center= -4.8D-01, -1.2D-01, -3.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.966476 10 C s 130 -17.900888 5 C s
101 -15.459881 4 C s 287 15.096863 9 C px
72 14.426658 3 C s 102 13.318370 4 C px
131 -12.471090 5 C px 375 10.935097 12 C py
190 10.817743 7 C py 373 -10.167146 12 C s
Vector 119 Occ=0.000000D+00 E= 3.243826D-01
MO Center= -1.5D+00, -6.2D-01, -8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.373468 10 C s 101 -18.066600 4 C s
130 -15.446949 5 C s 317 14.919054 10 C py
344 14.618865 11 C s 73 14.508605 3 C px
316 13.154316 10 C px 442 11.697079 18 H s
374 10.477029 12 C px 45 10.196208 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266609D-01
MO Center= -1.2D+00, -1.3D-02, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.500278 4 C s 210 -8.923552 8 Br s
130 7.957836 5 C s 14 -7.596759 1 O s
103 7.519574 4 C py 317 -7.492082 10 C py
190 -7.026995 7 C py 72 -6.961333 3 C s
288 6.415631 9 C py 74 -6.362771 3 C py
Vector 121 Occ=0.000000D+00 E= 3.289968D-01
MO Center= 1.2D+00, -6.4D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.303480 8 Br pz 191 4.021544 7 C pz
219 -3.020177 8 Br pz 46 2.743256 2 C pz
162 -2.329572 6 C pz 272 2.184514 8 Br fzzz
376 -2.158577 12 C pz 265 2.104536 8 Br fxxz
270 2.110413 8 Br fyyz 216 -1.834467 8 Br pz
Vector 122 Occ=0.000000D+00 E= 3.398501D-01
MO Center= -1.4D-01, 6.7D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.902362 6 C py 190 -8.879970 7 C py
103 8.111155 4 C py 288 7.804808 9 C py
130 6.804512 5 C s 101 6.483261 4 C s
132 -6.421133 5 C py 282 -6.367761 9 C s
72 -5.934953 3 C s 432 5.359526 17 H s
Vector 123 Occ=0.000000D+00 E= 3.485527D-01
MO Center= 4.8D-01, -4.3D-01, -1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.886473 7 C px 374 7.618854 12 C px
160 -7.551305 6 C px 184 -5.900021 7 C s
344 5.079058 11 C s 159 4.731696 6 C s
188 4.673491 7 C s 210 -4.595579 8 Br s
44 -4.419546 2 C px 14 -4.395765 1 O s
Vector 124 Occ=0.000000D+00 E= 3.614505D-01
MO Center= -2.4D-01, 4.8D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.487613 7 C px 317 8.566082 10 C py
375 8.511892 12 C py 14 -7.817355 1 O s
188 7.546646 7 C s 346 -7.424329 11 C py
422 -7.259994 16 H s 126 7.163899 5 C s
160 -6.784312 6 C px 374 6.803480 12 C px
Vector 125 Occ=0.000000D+00 E= 3.652863D-01
MO Center= -6.6D-01, 2.2D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.533008 10 C s 131 -6.541568 5 C px
422 6.345437 16 H s 375 -5.534843 12 C py
374 5.398600 12 C px 344 5.267988 11 C s
161 4.911074 6 C py 45 4.857738 2 C py
44 -4.525639 2 C px 189 4.038500 7 C px
Vector 126 Occ=0.000000D+00 E= 3.782488D-01
MO Center= -1.1D+00, 3.5D-01, -7.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.557312 8 Br s 189 14.424696 7 C px
103 10.918101 4 C py 14 9.780176 1 O s
101 9.483833 4 C s 375 -9.394872 12 C py
315 -8.065283 10 C s 130 7.717141 5 C s
345 7.585139 11 C px 44 7.485522 2 C px
Vector 127 Occ=0.000000D+00 E= 3.939429D-01
MO Center= -7.3D-01, -2.9D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.125048 7 C px 210 -19.728751 8 Br s
374 10.356528 12 C px 44 -9.760260 2 C px
160 -8.663397 6 C px 188 8.284880 7 C s
102 -7.491703 4 C px 72 -7.082128 3 C s
311 -6.840525 10 C s 16 -5.564481 1 O py
Vector 128 Occ=0.000000D+00 E= 4.100322D-01
MO Center= -4.9D-01, 5.1D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.183198 7 C px 44 -8.889852 2 C px
210 -8.018692 8 Br s 374 7.772629 12 C px
160 -7.583364 6 C px 14 -5.533239 1 O s
373 4.353075 12 C s 188 4.085189 7 C s
159 3.793223 6 C s 131 3.620578 5 C px
Vector 129 Occ=0.000000D+00 E= 4.249541D-01
MO Center= -6.3D-01, -6.2D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.421803 12 C px 155 7.700204 6 C s
160 7.508708 6 C px 131 -6.038311 5 C px
344 -5.831617 11 C s 369 5.856007 12 C s
14 -5.495414 1 O s 345 5.135350 11 C px
375 4.740728 12 C py 422 4.298380 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306671D-01
MO Center= -7.2D-01, 1.0D+00, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.122369 10 C s 101 -13.112213 4 C s
130 -9.579074 5 C s 72 8.763671 3 C s
375 8.740329 12 C py 344 8.486808 11 C s
155 -7.270377 6 C s 102 6.573881 4 C px
190 6.496361 7 C py 316 6.490529 10 C px
Vector 131 Occ=0.000000D+00 E= 4.339538D-01
MO Center= -6.9D-01, -2.1D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.960141 8 Br s 288 -6.663205 9 C py
315 -6.144370 10 C s 14 -5.135935 1 O s
97 5.077221 4 C s 391 4.761630 13 H s
189 -4.729385 7 C px 161 -4.641535 6 C py
282 4.614385 9 C s 346 -4.212399 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480127D-01
MO Center= -9.9D-02, 6.0D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.718065 8 Br s 189 -13.912140 7 C px
188 -8.185897 7 C s 155 6.925915 6 C s
374 -6.276983 12 C px 72 5.762262 3 C s
373 -5.671564 12 C s 315 5.544056 10 C s
44 4.963083 2 C px 68 -4.927801 3 C s
Vector 133 Occ=0.000000D+00 E= 4.646830D-01
MO Center= -9.0D-01, 9.0D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.122344 2 C px 39 -7.694490 2 C s
14 6.594778 1 O s 315 -5.385128 10 C s
73 -5.228648 3 C px 184 5.182683 7 C s
131 -5.009072 5 C px 374 -4.790693 12 C px
189 4.705670 7 C px 287 -4.162466 9 C px
Vector 134 Occ=0.000000D+00 E= 4.724388D-01
MO Center= -4.0D-01, 6.3D-01, -4.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.835150 7 C pz 162 2.790592 6 C pz
369 1.936150 12 C s 160 1.518041 6 C px
376 -1.383194 12 C pz 133 -1.163375 5 C pz
374 -1.078436 12 C px 289 1.027751 9 C pz
46 1.008786 2 C pz 282 -0.958057 9 C s
Vector 135 Occ=0.000000D+00 E= 4.740896D-01
MO Center= -4.5D-01, -4.4D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.552675 12 C s 160 9.145607 6 C px
189 -6.385134 7 C px 374 -5.904791 12 C px
282 -5.092276 9 C s 14 -5.039003 1 O s
287 5.028710 9 C px 131 -4.788218 5 C px
68 4.685984 3 C s 223 4.536995 8 Br px
Vector 136 Occ=0.000000D+00 E= 4.755101D-01
MO Center= -1.2D+00, 1.6D-01, -6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.142807 10 C s 344 7.457395 11 C s
101 -7.056821 4 C s 374 6.885425 12 C px
155 -6.381219 6 C s 73 6.105699 3 C px
161 5.520999 6 C py 130 -5.205005 5 C s
160 -5.004408 6 C px 45 4.867695 2 C py
Vector 137 Occ=0.000000D+00 E= 4.853382D-01
MO Center= -7.4D-01, 1.1D+00, -4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.519268 10 C s 130 -9.892907 5 C s
160 9.747196 6 C px 72 9.209016 3 C s
44 8.274274 2 C px 101 -7.796919 4 C s
287 7.493162 9 C px 374 -7.511042 12 C px
210 -7.130711 8 Br s 190 6.267979 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913998D-01
MO Center= -1.1D-01, -3.0D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.600799 7 C px 210 -17.238590 8 Br s
344 6.315105 11 C s 188 6.115619 7 C s
422 -6.008162 16 H s 282 5.619914 9 C s
160 -5.555378 6 C px 288 5.147244 9 C py
223 5.105681 8 Br px 374 5.121532 12 C px
Vector 139 Occ=0.000000D+00 E= 4.980393D-01
MO Center= -1.1D+00, 3.3D-02, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.188353 11 C s 39 -6.199570 2 C s
126 5.451878 5 C s 184 -5.355621 7 C s
311 -4.906303 10 C s 315 -3.664784 10 C s
101 3.589335 4 C s 282 3.547663 9 C s
103 3.496641 4 C py 313 -3.512879 10 C py
Vector 140 Occ=0.000000D+00 E= 4.990065D-01
MO Center= -9.9D-01, 8.5D-02, -9.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 2.415700 11 C s 39 -2.129689 2 C s
126 1.993671 5 C s 315 -1.998165 10 C s
101 1.738591 4 C s 184 -1.722893 7 C s
311 -1.599422 10 C s 74 -1.374881 3 C py
103 1.328788 4 C py 287 -1.309368 9 C px
Vector 141 Occ=0.000000D+00 E= 5.052917D-01
MO Center= -5.7D-01, 1.3D+00, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.256463 5 C s 315 -8.481807 10 C s
97 -5.836537 4 C s 184 -5.661016 7 C s
101 5.266646 4 C s 161 -5.099146 6 C py
422 5.101586 16 H s 14 -4.932663 1 O s
103 4.530216 4 C py 288 -4.175824 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252425D-01
MO Center= -1.2D+00, 2.0D+00, -5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982591 3 C pz 191 0.836574 7 C pz
75 -0.763170 3 C pz 162 -0.744624 6 C pz
100 0.633301 4 C pz 67 -0.599228 3 C pz
376 -0.494969 12 C pz 42 0.472081 2 C pz
46 0.457993 2 C pz 96 -0.415768 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.319856D-01
MO Center= -6.4D-01, -1.6D+00, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.677783 12 C pz 162 -1.303295 6 C pz
46 -1.239194 2 C pz 314 -0.907264 10 C pz
285 -0.874816 9 C pz 318 0.819223 10 C pz
347 -0.770784 11 C pz 75 0.752342 3 C pz
191 0.663458 7 C pz 281 0.526457 9 C pz
Vector 144 Occ=0.000000D+00 E= 5.367174D-01
MO Center= -1.2D+00, 3.1D-01, -6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.540457 10 C s 282 -7.186290 9 C s
126 -6.719188 5 C s 97 6.614800 4 C s
157 5.434822 6 C py 371 -5.439223 12 C py
422 -5.209897 16 H s 131 5.022710 5 C px
68 -4.773362 3 C s 184 4.438810 7 C s
Vector 145 Occ=0.000000D+00 E= 5.436527D-01
MO Center= -1.5D+00, 3.7D-01, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.665218 10 C s 101 -15.010312 4 C s
130 -13.882334 5 C s 72 9.618868 3 C s
340 8.890403 11 C s 73 8.769799 3 C px
311 -8.732541 10 C s 373 -8.332426 12 C s
287 7.113134 9 C px 344 6.982279 11 C s
Vector 146 Occ=0.000000D+00 E= 5.442791D-01
MO Center= -6.5D-01, 4.5D-02, -2.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 3.208259 10 C s 101 -2.137818 4 C s
130 -2.060337 5 C s 311 -1.772387 10 C s
340 1.526851 11 C s 72 1.365664 3 C s
73 1.339425 3 C px 282 1.333035 9 C s
373 -1.259137 12 C s 162 1.109908 6 C pz
Vector 147 Occ=0.000000D+00 E= 5.555904D-01
MO Center= -9.1D-01, 3.8D-01, -6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.313201 10 C s 39 6.783191 2 C s
156 6.260538 6 C px 370 6.250061 12 C px
210 5.414585 8 Br s 186 -5.076455 7 C py
41 -4.949097 2 C py 101 -4.806071 4 C s
130 -4.764187 5 C s 282 -4.426303 9 C s
Vector 148 Occ=0.000000D+00 E= 5.629199D-01
MO Center= -8.7D-01, 8.8D-01, -8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.938434 7 C px 97 -9.594518 4 C s
68 9.380452 3 C s 160 9.089190 6 C px
340 8.959450 11 C s 374 -8.534015 12 C px
126 7.318858 5 C s 344 -6.019268 11 C s
131 -5.501643 5 C px 210 4.657046 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.651837D-01
MO Center= -7.3D-01, 1.6D+00, -1.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.181849 12 C pz 162 3.963860 6 C pz
191 -2.771795 7 C pz 46 2.346442 2 C pz
75 -2.069193 3 C pz 104 1.686942 4 C pz
289 1.604796 9 C pz 347 1.235746 11 C pz
100 -1.076719 4 C pz 133 -1.058051 5 C pz
Vector 150 Occ=0.000000D+00 E= 5.868707D-01
MO Center= -6.8D-01, -5.7D-01, -6.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.094195 7 C pz 289 -1.883254 9 C pz
162 -1.661779 6 C pz 39 -1.097521 2 C s
285 1.102297 9 C pz 318 1.051772 10 C pz
225 -0.916369 8 Br pz 314 -0.748548 10 C pz
315 0.750888 10 C s 189 0.582863 7 C px
Vector 151 Occ=0.000000D+00 E= 5.900374D-01
MO Center= -5.8D-01, 2.3D-01, -3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.917868 10 C s 189 11.046885 7 C px
344 9.428513 11 C s 39 -8.757061 2 C s
101 -8.546258 4 C s 374 8.543982 12 C px
160 -7.011022 6 C px 161 6.545596 6 C py
210 -6.499802 8 Br s 14 6.253877 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952151D-01
MO Center= -6.6D-01, 5.7D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.831151 12 C pz 162 -1.482230 6 C pz
46 -1.316350 2 C pz 101 -1.209108 4 C s
315 1.160032 10 C s 191 1.113584 7 C pz
100 -1.017349 4 C pz 129 0.913397 5 C pz
104 0.896287 4 C pz 374 0.852034 12 C px
Vector 153 Occ=0.000000D+00 E= 5.980512D-01
MO Center= -7.7D-01, 3.7D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.606442 4 C s 315 -6.255842 10 C s
130 5.833125 5 C s 210 -5.681090 8 Br s
374 -5.314878 12 C px 68 -5.269012 3 C s
73 -5.186670 3 C px 157 -5.168073 6 C py
282 -5.141235 9 C s 44 4.941317 2 C px
Vector 154 Occ=0.000000D+00 E= 6.104899D-01
MO Center= 2.2D-01, -4.3D-01, -3.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.102990 7 C s 189 8.314525 7 C px
39 8.201656 2 C s 210 -7.961429 8 Br s
223 6.968552 8 Br px 315 -6.572568 10 C s
311 -5.914449 10 C s 287 -5.568846 9 C px
317 5.387852 10 C py 72 -4.504719 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157341D-01
MO Center= -5.4D-01, -1.1D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.915324 6 C pz 376 -2.622921 12 C pz
191 -1.902015 7 C pz 133 -1.858668 5 C pz
314 -1.305277 10 C pz 249 -1.093817 8 Br dxz
42 1.052279 2 C pz 71 -0.998947 3 C pz
343 0.951614 11 C pz 267 0.915362 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.256696D-01
MO Center= 6.5D-01, -3.9D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.448577 8 Br dxz 191 2.126215 7 C pz
243 -1.381386 8 Br dxz 162 -1.228033 6 C pz
187 1.120554 7 C pz 46 0.887356 2 C pz
343 0.846840 11 C pz 42 0.764616 2 C pz
225 -0.725872 8 Br pz 228 -0.630408 8 Br pz
Vector 157 Occ=0.000000D+00 E= 6.315201D-01
MO Center= 1.7D+00, -2.7D-01, 5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.745198 6 C pz 133 2.618341 5 C pz
104 -2.079093 4 C pz 245 1.892769 8 Br dyz
251 -1.788896 8 Br dyz 376 1.652905 12 C pz
191 1.440098 7 C pz 75 1.352160 3 C pz
289 -1.302340 9 C pz 318 1.095340 10 C pz
Vector 158 Occ=0.000000D+00 E= 6.335942D-01
MO Center= -5.2D-01, 5.0D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.872089 5 C s 340 -9.950863 11 C s
39 9.775265 2 C s 68 -9.609171 3 C s
311 8.877789 10 C s 184 -5.198639 7 C s
97 -4.956560 4 C s 287 3.973997 9 C px
375 -3.938222 12 C py 315 3.903280 10 C s
Vector 159 Occ=0.000000D+00 E= 6.408132D-01
MO Center= -5.2D-01, 1.2D+00, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.334433 7 C s 189 11.781835 7 C px
68 10.961108 3 C s 287 -7.955046 9 C px
282 -7.554431 9 C s 73 -7.219472 3 C px
190 -7.200203 7 C py 130 7.138298 5 C s
315 -6.944548 10 C s 72 -6.683716 3 C s
Vector 160 Occ=0.000000D+00 E= 6.415371D-01
MO Center= -1.0D+00, 6.3D-01, -3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.474398 6 C pz 376 -3.335959 12 C pz
191 -2.414815 7 C pz 347 2.330525 11 C pz
318 -1.699060 10 C pz 42 1.518360 2 C pz
289 1.410820 9 C pz 75 1.071533 3 C pz
158 -0.941924 6 C pz 184 -0.940317 7 C s
Vector 161 Occ=0.000000D+00 E= 6.474781D-01
MO Center= -8.6D-01, 1.7D-01, -8.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.184250 2 C s 347 2.181097 11 C pz
318 -1.963326 10 C pz 282 1.786486 9 C s
289 1.550939 9 C pz 133 1.473079 5 C pz
376 -1.365463 12 C pz 104 -1.192863 4 C pz
75 1.170716 3 C pz 343 -1.112352 11 C pz
Vector 162 Occ=0.000000D+00 E= 6.485792D-01
MO Center= -1.3D+00, -3.7D-01, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.988832 2 C s 282 9.451189 9 C s
317 -5.493652 10 C py 287 4.951074 9 C px
345 4.623089 11 C px 155 -4.578781 6 C s
315 4.474258 10 C s 441 -4.301868 18 H s
184 3.929076 7 C s 442 -3.936512 18 H s
Vector 163 Occ=0.000000D+00 E= 6.553369D-01
MO Center= -6.1D-01, 9.8D-01, -7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.925951 5 C s 97 10.571730 4 C s
131 -10.491980 5 C px 160 10.513127 6 C px
374 -9.847970 12 C px 130 -9.765432 5 C s
315 9.115680 10 C s 102 8.193211 4 C px
39 -8.122948 2 C s 375 7.899141 12 C py
Vector 164 Occ=0.000000D+00 E= 6.584655D-01
MO Center= -6.4D-01, -1.5D+00, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.514671 10 C py 288 9.379701 9 C py
101 7.348011 4 C s 340 -6.665513 11 C s
369 6.568776 12 C s 190 -6.071051 7 C py
184 -5.980030 7 C s 287 -5.932409 9 C px
130 5.902669 5 C s 431 5.705849 17 H s
Vector 165 Occ=0.000000D+00 E= 6.647321D-01
MO Center= -4.9D-01, 1.3D+00, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.338469 10 C s 103 10.948783 4 C py
74 -10.471008 3 C py 344 9.423674 11 C s
282 9.210778 9 C s 45 8.426838 2 C py
161 6.775194 6 C py 39 6.676701 2 C s
402 6.444134 14 H s 73 6.128108 3 C px
Vector 166 Occ=0.000000D+00 E= 6.692887D-01
MO Center= -3.7D-01, 5.9D-01, -4.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.562309 12 C pz 162 -3.597196 6 C pz
46 -2.457771 2 C pz 133 2.399989 5 C pz
104 -1.816712 4 C pz 372 -1.691189 12 C pz
75 1.597605 3 C pz 158 1.139545 6 C pz
129 -1.101775 5 C pz 374 -1.086104 12 C px
Vector 167 Occ=0.000000D+00 E= 6.725666D-01
MO Center= -6.5D-01, -3.2D-01, -2.5D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.941393 7 C pz 46 1.806928 2 C pz
187 -1.737330 7 C pz 376 -1.230637 12 C pz
75 -1.164219 3 C pz 289 -1.156194 9 C pz
184 -1.067503 7 C s 126 -0.978818 5 C s
340 -0.964170 11 C s 369 0.965987 12 C s
Vector 168 Occ=0.000000D+00 E= 6.759572D-01
MO Center= -2.7D-01, 1.4D+00, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.531973 10 C s 97 15.915414 4 C s
101 -11.796900 4 C s 340 11.265036 11 C s
68 -9.530232 3 C s 375 9.493060 12 C py
130 -8.901973 5 C s 72 8.713729 3 C s
344 7.365803 11 C s 288 6.883708 9 C py
Vector 169 Occ=0.000000D+00 E= 6.872302D-01
MO Center= -8.9D-01, -2.0D-01, -6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.869016 4 C s 315 -15.586848 10 C s
311 13.957117 10 C s 130 12.293145 5 C s
73 -10.609617 3 C px 72 -9.173639 3 C s
190 -8.983345 7 C py 282 -8.181999 9 C s
189 -7.490679 7 C px 39 7.364753 2 C s
Vector 170 Occ=0.000000D+00 E= 6.935422D-01
MO Center= -1.9D-01, 1.2D-01, -2.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.322170 12 C pz 162 2.225119 6 C pz
347 1.035920 11 C pz 191 -1.021463 7 C pz
270 0.869147 8 Br fyyz 289 0.740070 9 C pz
318 -0.724541 10 C pz 42 0.690669 2 C pz
251 -0.681949 8 Br dyz 245 0.634459 8 Br dyz
Vector 171 Occ=0.000000D+00 E= 6.966698D-01
MO Center= 2.5D-02, -3.3D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.365359 5 C s 282 8.095063 9 C s
184 -7.787556 7 C s 317 6.935619 10 C py
287 -6.281980 9 C px 375 6.272879 12 C py
161 -5.664461 6 C py 315 -5.582429 10 C s
345 -5.230098 11 C px 346 -5.128677 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065057D-01
MO Center= -3.2D-01, -6.7D-02, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.107681 10 C s 315 -10.523919 10 C s
68 8.907312 3 C s 130 7.044170 5 C s
369 -6.580635 12 C s 340 -6.235139 11 C s
373 6.185103 12 C s 188 6.038102 7 C s
161 -5.781840 6 C py 101 5.707607 4 C s
Vector 173 Occ=0.000000D+00 E= 7.142302D-01
MO Center= 5.7D-01, -2.1D-01, -1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.712318 6 C s 282 -8.929260 9 C s
288 6.450888 9 C py 190 -6.096367 7 C py
315 -5.666582 10 C s 130 5.291694 5 C s
432 5.140424 17 H s 189 4.727521 7 C px
287 -4.727064 9 C px 186 -4.205790 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236103D-01
MO Center= -4.4D-01, 4.0D-01, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.992624 6 C pz 376 -0.983640 12 C pz
372 0.924022 12 C pz 129 -0.873135 5 C pz
71 0.703888 3 C pz 343 -0.626716 11 C pz
267 -0.604751 8 Br fxyz 42 -0.570699 2 C pz
249 0.543278 8 Br dxz 243 -0.531226 8 Br dxz
Vector 175 Occ=0.000000D+00 E= 7.275574D-01
MO Center= 5.1D-01, -5.2D-01, 7.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 10.017738 7 C px 184 -8.256285 7 C s
210 -7.823815 8 Br s 315 -7.408081 10 C s
282 6.888754 9 C s 188 5.730806 7 C s
161 -5.450460 6 C py 311 5.345681 10 C s
373 5.048496 12 C s 345 4.906975 11 C px
Vector 176 Occ=0.000000D+00 E= 7.366088D-01
MO Center= -1.0D+00, 3.5D-01, -6.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.036083 7 C pz 285 -0.846224 9 C pz
42 -0.675204 2 C pz 158 -0.655116 6 C pz
71 0.630618 3 C pz 191 0.610310 7 C pz
372 0.565427 12 C pz 249 0.541873 8 Br dxz
189 0.529069 7 C px 100 0.460690 4 C pz
Vector 177 Occ=0.000000D+00 E= 7.458207D-01
MO Center= -1.2D+00, 3.6D-01, -9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.424837 7 C px 68 4.260690 3 C s
184 -3.235500 7 C s 128 -3.094682 5 C py
315 3.045052 10 C s 317 2.852978 10 C py
98 2.808300 4 C px 344 2.769357 11 C s
374 2.774076 12 C px 101 -2.712368 4 C s
Vector 178 Occ=0.000000D+00 E= 7.476499D-01
MO Center= -4.8D-01, 4.2D-01, -3.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 6.997823 7 C px 68 6.391775 3 C s
315 6.057180 10 C s 101 -4.907906 4 C s
340 -4.699605 11 C s 317 4.660701 10 C py
344 4.676088 11 C s 128 -4.588517 5 C py
98 4.272964 4 C px 184 -4.132416 7 C s
Vector 179 Occ=0.000000D+00 E= 7.633961D-01
MO Center= 2.9D-01, -3.4D-01, -1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.172814 7 C px 160 -7.892163 6 C px
210 -7.580010 8 Br s 374 7.367296 12 C px
371 -6.816958 12 C py 311 -6.780217 10 C s
342 -6.271855 11 C py 157 5.775467 6 C py
282 5.471927 9 C s 41 -5.140650 2 C py
Vector 180 Occ=0.000000D+00 E= 7.735239D-01
MO Center= -9.2D-01, -4.8D-02, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.641042 2 C s 340 -10.020518 11 C s
155 9.710636 6 C s 126 -9.106180 5 C s
369 -8.709746 12 C s 101 5.086329 4 C s
130 4.951407 5 C s 342 4.910437 11 C py
97 4.840929 4 C s 312 -4.774536 10 C px
Vector 181 Occ=0.000000D+00 E= 7.759194D-01
MO Center= 4.3D-01, -2.5D-01, -3.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.028757 6 C pz 191 -2.466927 7 C pz
376 -2.120800 12 C pz 158 -1.514407 6 C pz
39 1.445223 2 C s 289 1.230617 9 C pz
187 1.188126 7 C pz 270 -1.162315 8 Br fyyz
372 1.071772 12 C pz 126 -1.055364 5 C s
Vector 182 Occ=0.000000D+00 E= 7.823416D-01
MO Center= -4.2D-01, 1.8D-02, -3.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.374341 2 C s 68 -10.102032 3 C s
184 9.555726 7 C s 282 -9.027692 9 C s
97 8.320693 4 C s 126 -7.608004 5 C s
157 5.622765 6 C py 311 5.425997 10 C s
312 5.029765 10 C px 283 4.834012 9 C px
Vector 183 Occ=0.000000D+00 E= 7.933405D-01
MO Center= -8.4D-01, 1.0D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.778994 11 C s 369 -13.073915 12 C s
155 12.580813 6 C s 184 -11.422557 7 C s
311 -11.332024 10 C s 282 9.277516 9 C s
39 8.495771 2 C s 315 -8.468181 10 C s
126 -5.407442 5 C s 41 5.257055 2 C py
Vector 184 Occ=0.000000D+00 E= 8.001023D-01
MO Center= -5.9D-01, -2.3D-01, -4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.829954 5 C s 97 -6.654694 4 C s
157 -5.137365 6 C py 315 -4.827626 10 C s
101 4.504122 4 C s 184 -4.502213 7 C s
156 -4.085369 6 C px 344 -3.938226 11 C s
39 3.873587 2 C s 374 -3.889080 12 C px
Vector 185 Occ=0.000000D+00 E= 8.148032D-01
MO Center= 2.2D-01, 6.4D-01, 6.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.580915 5 C s 184 -5.191397 7 C s
315 -4.351211 10 C s 97 -3.439495 4 C s
130 3.300555 5 C s 160 -3.193259 6 C px
101 2.863258 4 C s 155 2.798007 6 C s
44 -2.724322 2 C px 374 2.652148 12 C px
Vector 186 Occ=0.000000D+00 E= 8.156935D-01
MO Center= -7.2D-02, 6.5D-01, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.200604 7 C s 126 -1.973966 5 C s
270 -1.760649 8 Br fyyz 162 -1.735198 6 C pz
219 1.738983 8 Br pz 315 1.668867 10 C s
155 -1.479804 6 C s 160 1.484708 6 C px
374 -1.274374 12 C px 130 -1.263949 5 C s
Vector 187 Occ=0.000000D+00 E= 8.328035D-01
MO Center= 3.8D-01, 3.4D-01, -6.1D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.313714 8 Br fyyz 100 0.915708 4 C pz
265 -0.885692 8 Br fxxz 71 -0.827094 3 C pz
376 -0.728562 12 C pz 46 0.646910 2 C pz
267 -0.617963 8 Br fxyz 42 0.537415 2 C pz
249 0.505435 8 Br dxz 251 0.505411 8 Br dyz
Vector 188 Occ=0.000000D+00 E= 8.508840D-01
MO Center= -8.0D-01, -5.2D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.330791 7 C s 155 -8.116072 6 C s
315 6.192964 10 C s 342 5.759985 11 C py
126 5.679835 5 C s 284 -5.546933 9 C py
311 5.559202 10 C s 68 -5.235494 3 C s
101 -4.840738 4 C s 287 4.841593 9 C px
Vector 189 Occ=0.000000D+00 E= 8.646041D-01
MO Center= -7.6D-01, 1.3D+00, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.393591 12 C s 184 8.814466 7 C s
126 -8.017157 5 C s 155 -7.294978 6 C s
41 6.931574 2 C py 99 -6.899987 4 C py
128 -5.504879 5 C py 97 5.279007 4 C s
69 5.019687 3 C px 70 5.027683 3 C py
Vector 190 Occ=0.000000D+00 E= 8.850819D-01
MO Center= 7.8D-01, -7.8D-01, -7.6D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.105544 8 Br fxyz 314 1.063416 10 C pz
285 -1.041439 9 C pz 162 -0.977257 6 C pz
158 0.901119 6 C pz 144 0.501046 5 C dyz
191 0.496795 7 C pz 133 0.474804 5 C pz
327 0.471273 10 C dxz 448 -0.465445 18 H pz
Vector 191 Occ=0.000000D+00 E= 8.874305D-01
MO Center= 9.6D-02, 3.2D-01, -2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.164837 8 Br pz 265 -2.409474 8 Br fxxz
270 -1.795590 8 Br fyyz 216 1.644099 8 Br pz
272 -1.119141 8 Br fzzz 225 1.100383 8 Br pz
100 -1.006239 4 C pz 71 0.945534 3 C pz
262 -0.897243 8 Br fzzz 249 0.836231 8 Br dxz
Vector 192 Occ=0.000000D+00 E= 8.973995D-01
MO Center= -1.2D+00, 6.4D-01, -5.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.234085 2 C py 68 -9.266784 3 C s
370 -7.933965 12 C px 184 -7.119575 7 C s
101 7.001400 4 C s 40 6.455181 2 C px
315 -6.202326 10 C s 14 5.874431 1 O s
189 -5.465974 7 C px 156 -5.390710 6 C px
Vector 193 Occ=0.000000D+00 E= 9.237280D-01
MO Center= 6.2D-01, -2.0D-01, -5.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.772684 11 C s 311 9.534107 10 C s
155 8.062100 6 C s 210 6.618432 8 Br s
185 5.564293 7 C px 371 -5.439838 12 C py
128 5.265688 5 C py 247 -5.074852 8 Br dxx
39 5.000188 2 C s 209 4.780116 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.319136D-01
MO Center= -7.9D-01, 9.4D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.191508 3 C s 155 8.113720 6 C s
39 -7.229600 2 C s 97 -6.581849 4 C s
70 -5.478827 3 C py 369 4.936534 12 C s
40 -4.279359 2 C px 342 -4.257483 11 C py
189 -3.750580 7 C px 282 -3.644561 9 C s
Vector 195 Occ=0.000000D+00 E= 9.432416D-01
MO Center= -9.9D-02, -9.6D-01, -3.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.537651 9 C s 184 -10.028256 7 C s
315 -8.927493 10 C s 340 7.668251 11 C s
311 -5.069550 10 C s 284 5.018404 9 C py
130 4.958802 5 C s 313 -4.915120 10 C py
186 4.874090 7 C py 72 -4.836523 3 C s
Vector 196 Occ=0.000000D+00 E= 9.567121D-01
MO Center= -8.3D-01, -2.7D-03, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.406333 8 Br pz 42 1.150335 2 C pz
372 -1.055244 12 C pz 272 -0.983753 8 Br fzzz
270 -0.933550 8 Br fyyz 71 -0.842918 3 C pz
285 -0.795483 9 C pz 216 0.744826 8 Br pz
225 0.715531 8 Br pz 327 0.695325 10 C dxz
Vector 197 Occ=0.000000D+00 E= 9.655230D-01
MO Center= 5.4D-01, 5.5D-01, 1.3D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.170758 5 C py 155 7.308510 6 C s
156 5.815012 6 C px 157 5.256243 6 C py
98 -5.201017 4 C px 14 -5.104447 1 O s
370 5.007824 12 C px 218 -4.228089 8 Br py
185 -4.045467 7 C px 39 3.831383 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804406D-01
MO Center= -6.3D-01, 8.3D-02, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.300333 7 C s 282 -7.427997 9 C s
40 6.685855 2 C px 14 6.150169 1 O s
157 5.822761 6 C py 210 -5.494728 8 Br s
371 -5.218166 12 C py 340 -5.044277 11 C s
185 -4.796289 7 C px 44 4.689947 2 C px
Vector 199 Occ=0.000000D+00 E= 9.845795D-01
MO Center= 2.1D+00, -8.2D-01, 4.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.859529 8 Br pz 272 -5.495350 8 Br fzzz
216 5.203134 8 Br pz 270 -5.196981 8 Br fyyz
225 5.117637 8 Br pz 265 -4.308167 8 Br fxxz
255 -2.871340 8 Br fxxz 260 -2.844508 8 Br fyyz
262 -2.838410 8 Br fzzz 191 -2.757903 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.880174D-01
MO Center= -4.4D-01, 1.1D-01, -3.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.395998 6 C pz 187 1.374456 7 C pz
265 -1.340216 8 Br fxxz 191 -1.195969 7 C pz
372 -1.191250 12 C pz 343 1.021446 11 C pz
376 -1.014993 12 C pz 285 -0.851213 9 C pz
171 -0.827347 6 C dxz 219 0.750823 8 Br pz
Vector 201 Occ=0.000000D+00 E= 1.003376D+00
MO Center= -9.3D-01, 2.2D-01, -4.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.624347 11 C s 371 11.062962 12 C py
68 8.950622 3 C s 315 -8.788422 10 C s
369 -8.438983 12 C s 370 7.720329 12 C px
186 -7.554288 7 C py 342 7.530993 11 C py
39 -7.089776 2 C s 40 -6.128120 2 C px
Vector 202 Occ=0.000000D+00 E= 1.010967D+00
MO Center= -2.7D-01, -3.6D-01, -3.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.207625 6 C s 97 -10.283296 4 C s
184 -8.971164 7 C s 39 -7.237350 2 C s
189 7.121331 7 C px 186 -6.636467 7 C py
283 -6.419019 9 C px 156 5.735744 6 C px
128 5.525092 5 C py 369 4.509844 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026563D+00
MO Center= -8.0D-01, 3.4D-02, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.808341 2 C s 68 -14.641666 3 C s
311 14.444644 10 C s 282 -13.221968 9 C s
97 12.974734 4 C s 184 11.698628 7 C s
369 -11.536023 12 C s 126 -10.549177 5 C s
340 -10.495737 11 C s 185 -8.254393 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032503D+00
MO Center= -9.9D-01, -4.8D-01, -5.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.671256 10 C pz 162 1.615505 6 C pz
343 1.586515 11 C pz 376 -1.208532 12 C pz
71 -1.014618 3 C pz 329 -0.946324 10 C dyz
42 0.933277 2 C pz 358 -0.878078 11 C dyz
267 0.865386 8 Br fxyz 158 -0.759000 6 C pz
Vector 205 Occ=0.000000D+00 E= 1.044985D+00
MO Center= -4.0D-01, 1.9D+00, -3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.003406 4 C pz 129 -1.619324 5 C pz
71 -1.490157 3 C pz 144 -0.878296 5 C dyz
104 -0.868847 4 C pz 408 0.787731 14 H pz
86 -0.740221 3 C dyz 115 -0.697086 4 C dyz
428 0.689979 16 H pz 270 -0.684601 8 Br fyyz
Vector 206 Occ=0.000000D+00 E= 1.062811D+00
MO Center= -3.2D+00, 1.1D+00, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.748874 7 C s 282 -9.076566 9 C s
369 8.955113 12 C s 340 -8.598457 11 C s
14 -7.393465 1 O s 311 6.720981 10 C s
44 -6.612119 2 C px 155 -4.633464 6 C s
39 4.266518 2 C s 315 4.078782 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078940D+00
MO Center= -9.0D-01, -1.6D-01, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.912007 6 C pz 187 -2.789319 7 C pz
372 -2.111686 12 C pz 285 2.080188 9 C pz
129 -1.759202 5 C pz 343 1.539798 11 C pz
314 -1.477807 10 C pz 265 1.308807 8 Br fxxz
46 1.232391 2 C pz 17 -0.843448 1 O pz
Vector 208 Occ=0.000000D+00 E= 1.081824D+00
MO Center= 1.6D+00, -1.9D-01, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 20.417158 8 Br s 189 -15.418178 7 C px
369 -14.363025 12 C s 311 -9.858494 10 C s
156 -8.234187 6 C px 282 7.520037 9 C s
370 -7.314346 12 C px 188 -7.184797 7 C s
223 -6.882281 8 Br px 155 6.614538 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087889D+00
MO Center= -6.9D-01, 5.6D-01, -4.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -1.033756 8 Br s 387 0.992677 12 C dyz
173 0.978830 6 C dyz 129 -0.917459 5 C pz
343 0.885199 11 C pz 100 0.856944 4 C pz
418 -0.842363 15 H pz 372 -0.775257 12 C pz
158 0.708090 6 C pz 115 0.662279 4 C dyz
Vector 210 Occ=0.000000D+00 E= 1.095683D+00
MO Center= 3.9D-01, -4.8D-03, -5.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.644692 3 C s 155 -12.689137 6 C s
210 -12.080279 8 Br s 97 -11.273492 4 C s
370 8.681991 12 C px 39 -7.641892 2 C s
223 7.494870 8 Br px 126 7.239319 5 C s
184 6.974796 7 C s 41 -6.756217 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112463D+00
MO Center= -8.0D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.272503 2 C pz 265 -1.236933 8 Br fxxz
267 -1.080930 8 Br fxyz 298 1.077904 9 C dxz
42 1.033789 2 C pz 55 1.033657 2 C dxz
376 -0.980026 12 C pz 285 -0.917052 9 C pz
314 0.869619 10 C pz 202 -0.851478 7 C dyz
Vector 212 Occ=0.000000D+00 E= 1.122327D+00
MO Center= -5.6D-01, 6.1D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.364873 12 C s 39 -9.003018 2 C s
156 8.434314 6 C px 340 -7.784032 11 C s
184 -6.679299 7 C s 97 -5.986020 4 C s
186 -5.245020 7 C py 223 -4.133071 8 Br px
341 -4.040189 11 C px 128 3.999271 5 C py
Vector 213 Occ=0.000000D+00 E= 1.128907D+00
MO Center= -8.8D-01, 6.1D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.969591 2 C s 184 -9.872127 7 C s
155 9.502291 6 C s 68 -9.326715 3 C s
370 9.085700 12 C px 186 -8.695427 7 C py
371 -8.468614 12 C py 156 8.303959 6 C px
369 -7.879218 12 C s 10 -7.258131 1 O s
Vector 214 Occ=0.000000D+00 E= 1.133095D+00
MO Center= -3.1D-01, 8.5D-01, 7.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.367850 5 C s 97 -23.464817 4 C s
68 23.309430 3 C s 155 -20.494022 6 C s
127 -13.330152 5 C px 99 10.918290 4 C py
157 -9.223482 6 C py 41 -8.943178 2 C py
70 -7.686298 3 C py 39 -6.185020 2 C s
Vector 215 Occ=0.000000D+00 E= 1.138951D+00
MO Center= -2.6D+00, 9.9D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.693084 2 C pz 376 -2.654625 12 C pz
126 -2.413695 5 C s 13 1.943750 1 O pz
372 1.857454 12 C pz 68 -1.786567 3 C s
97 1.785178 4 C s 158 -1.789293 6 C pz
155 1.429767 6 C s 17 -1.381318 1 O pz
Vector 216 Occ=0.000000D+00 E= 1.143140D+00
MO Center= -8.2D-01, 1.5D-02, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.419650 11 C s 155 -15.254344 6 C s
282 14.065786 9 C s 311 -10.708994 10 C s
97 -10.565265 4 C s 370 10.502252 12 C px
371 8.053687 12 C py 126 7.631137 5 C s
184 -7.278468 7 C s 156 7.155947 6 C px
Vector 217 Occ=0.000000D+00 E= 1.155683D+00
MO Center= -9.5D-01, -6.4D-01, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.109770 2 C s 282 -10.305168 9 C s
210 7.509275 8 Br s 315 6.370747 10 C s
126 -6.303222 5 C s 370 6.267487 12 C px
41 -5.904277 2 C py 97 5.931204 4 C s
371 -5.558504 12 C py 223 -5.331093 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159121D+00
MO Center= -3.4D-01, -3.7D-01, -4.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.864638 8 Br fxxz 219 -1.630309 8 Br pz
187 -1.422341 7 C pz 162 -1.132172 6 C pz
356 -1.122845 11 C dxz 376 1.109592 12 C pz
200 -0.926056 7 C dxz 158 0.902200 6 C pz
216 -0.859787 8 Br pz 249 -0.845652 8 Br dxz
Vector 219 Occ=0.000000D+00 E= 1.165669D+00
MO Center= -5.9D-01, 7.1D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.679026 4 C s 39 10.837793 2 C s
184 -8.266401 7 C s 370 7.420974 12 C px
369 -6.933476 12 C s 282 6.662045 9 C s
156 5.936358 6 C px 315 -5.003483 10 C s
41 -4.816305 2 C py 371 -4.761346 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171590D+00
MO Center= -7.4D-01, -7.3D-03, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.654292 12 C s 126 15.129089 5 C s
340 -12.704229 11 C s 155 -12.164115 6 C s
184 10.712727 7 C s 282 -7.082922 9 C s
39 -5.436588 2 C s 127 -5.082477 5 C px
342 -5.074739 11 C py 341 -4.743794 11 C px
Vector 221 Occ=0.000000D+00 E= 1.176119D+00
MO Center= -7.0D-01, -5.4D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.759640 10 C s 340 -19.663050 11 C s
282 -17.106224 9 C s 126 16.050306 5 C s
369 14.465581 12 C s 97 -12.222160 4 C s
313 11.481425 10 C py 155 -11.319599 6 C s
184 10.853647 7 C s 39 -10.133436 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203751D+00
MO Center= -4.9D-01, -2.4D-02, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.160417 9 C s 311 -17.093228 10 C s
340 14.009970 11 C s 369 -10.955401 12 C s
39 10.528559 2 C s 184 -9.553517 7 C s
186 8.116312 7 C py 155 7.599114 6 C s
189 -7.385325 7 C px 160 6.753782 6 C px
Vector 223 Occ=0.000000D+00 E= 1.209893D+00
MO Center= -4.4D-01, 6.7D-01, -3.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.639258 12 C s 155 -16.785904 6 C s
126 -12.985922 5 C s 156 12.680474 6 C px
340 -10.883843 11 C s 370 10.673719 12 C px
39 10.244203 2 C s 282 -9.996233 9 C s
311 9.506716 10 C s 371 -9.091083 12 C py
Vector 224 Occ=0.000000D+00 E= 1.218030D+00
MO Center= -9.1D-01, 5.0D-01, 1.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.621057 2 C s 370 3.390932 12 C px
155 -3.220347 6 C s 41 -2.758420 2 C py
68 2.237060 3 C s 340 2.000628 11 C s
189 -1.658899 7 C px 57 -1.643494 2 C dyz
156 1.515308 6 C px 144 -1.438270 5 C dyz
Vector 225 Occ=0.000000D+00 E= 1.220031D+00
MO Center= -1.4D+00, 1.1D+00, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.041494 6 C s 39 15.593880 2 C s
370 13.974837 12 C px 41 -12.421909 2 C py
68 11.520587 3 C s 340 8.053587 11 C s
14 -5.834633 1 O s 369 -5.628727 12 C s
69 -4.696976 3 C px 44 -4.607791 2 C px
Vector 226 Occ=0.000000D+00 E= 1.229101D+00
MO Center= 4.6D-02, 2.1D-01, -3.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.411543 12 C s 282 19.289988 9 C s
186 15.777403 7 C py 184 14.124871 7 C s
156 -13.524978 6 C px 189 11.210956 7 C px
157 10.647100 6 C py 39 9.168285 2 C s
97 -8.043209 4 C s 311 -7.225471 10 C s
Vector 227 Occ=0.000000D+00 E= 1.245027D+00
MO Center= -5.1D-01, -1.2D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.262862 5 C s 97 -10.612052 4 C s
156 -9.789392 6 C px 369 -9.566809 12 C s
370 -9.086915 12 C px 155 8.091755 6 C s
68 7.267919 3 C s 184 5.897147 7 C s
40 -4.918150 2 C px 185 4.615960 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249637D+00
MO Center= -6.6D-01, 4.8D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.416131 4 C s 369 -25.806206 12 C s
68 -23.590337 3 C s 39 21.080232 2 C s
157 20.291861 6 C py 371 -19.790084 12 C py
184 18.409211 7 C s 126 -16.570370 5 C s
186 14.959402 7 C py 40 14.107788 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266355D+00
MO Center= -1.0D+00, 1.1D+00, -5.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 1.813930 9 C s 142 -1.569899 5 C dxz
311 -1.467206 10 C s 157 -1.418657 6 C py
84 -1.358910 3 C dxz 184 -1.305716 7 C s
376 1.238154 12 C pz 68 1.201231 3 C s
340 1.205715 11 C s 39 -1.184074 2 C s
Vector 230 Occ=0.000000D+00 E= 1.269118D+00
MO Center= -7.2D-01, 2.0D-01, -4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.158433 9 C s 311 -25.612027 10 C s
369 -24.920929 12 C s 155 19.643950 6 C s
185 18.253545 7 C px 184 -18.081558 7 C s
340 17.684085 11 C s 157 -17.137310 6 C py
156 -15.698229 6 C px 370 -14.562534 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275752D+00
MO Center= -1.0D+00, 4.8D-01, -5.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.628851 6 C s 369 -20.027873 12 C s
68 -19.608509 3 C s 126 -18.425607 5 C s
39 15.172734 2 C s 40 14.370356 2 C px
97 14.343404 4 C s 370 -11.743353 12 C px
371 -10.798663 12 C py 156 -10.050249 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288389D+00
MO Center= -1.0D+00, -2.6D-01, -5.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 38.058058 7 C s 340 -36.899353 11 C s
157 25.306629 6 C py 371 -21.319581 12 C py
126 -19.913973 5 C s 311 19.885469 10 C s
282 -17.617716 9 C s 185 -16.353261 7 C px
39 15.052950 2 C s 155 -13.900285 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300885D+00
MO Center= -8.3D-01, 1.0D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.941489 9 C dxz 84 -1.574948 3 C dxz
387 1.580066 12 C dyz 327 1.521228 10 C dxz
113 -1.334382 4 C dxz 173 -1.061595 6 C dyz
340 -0.909340 11 C s 184 0.666858 7 C s
202 0.663290 7 C dyz 39 0.624319 2 C s
Vector 234 Occ=0.000000D+00 E= 1.308068D+00
MO Center= -6.9D-01, 7.0D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.872868 7 C s 155 -14.502741 6 C s
39 -12.543895 2 C s 157 11.997490 6 C py
97 10.960249 4 C s 185 -10.595263 7 C px
98 -7.255274 4 C px 315 7.201797 10 C s
369 7.229554 12 C s 69 -6.432675 3 C px
Vector 235 Occ=0.000000D+00 E= 1.310953D+00
MO Center= -2.4D-01, -3.7D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.773714 12 C s 126 7.880426 5 C s
311 -7.208886 10 C s 342 -7.140025 11 C py
97 -5.565703 4 C s 312 5.132595 10 C px
340 -4.146023 11 C s 39 -4.098506 2 C s
68 -3.642905 3 C s 130 -3.653931 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321689D+00
MO Center= -6.2D-01, 3.2D-01, -4.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.686225 3 C dyz 329 -1.590554 10 C dyz
376 -1.468056 12 C pz 265 1.447425 8 Br fxxz
171 1.277882 6 C dxz 162 1.133649 6 C pz
115 -1.090748 4 C dyz 327 1.088251 10 C dxz
358 -0.992954 11 C dyz 57 0.918800 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326368D+00
MO Center= -9.1D-01, 8.8D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.912342 6 C s 39 -9.526632 2 C s
68 9.388440 3 C s 315 -7.502552 10 C s
101 6.190845 4 C s 369 5.816077 12 C s
126 -5.732469 5 C s 40 -5.469762 2 C px
344 -5.089417 11 C s 184 4.793421 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341748D+00
MO Center= -7.1D-01, -3.6D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.137398 7 C s 311 12.379822 10 C s
126 -11.958998 5 C s 282 -10.719149 9 C s
157 10.133916 6 C py 315 -9.065130 10 C s
156 -8.121348 6 C px 283 8.014941 9 C px
130 7.699472 5 C s 41 7.354618 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353834D+00
MO Center= -1.7D-01, 4.1D-01, -2.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.394401 5 C py 156 10.347830 6 C px
126 -6.509117 5 C s 98 -5.826223 4 C px
185 -5.852030 7 C px 39 -5.399110 2 C s
97 -5.350192 4 C s 184 4.843496 7 C s
68 4.367083 3 C s 70 -4.099214 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360144D+00
MO Center= -7.3D-01, 1.4D-01, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.781774 7 C dyz 162 1.727527 6 C pz
358 1.657915 11 C dyz 385 1.582020 12 C dxz
144 -1.397923 5 C dyz 113 1.359125 4 C dxz
327 -1.178826 10 C dxz 267 1.050740 8 Br fxyz
158 -1.040715 6 C pz 191 -0.982868 7 C pz
Vector 241 Occ=0.000000D+00 E= 1.372112D+00
MO Center= -4.3D-01, 3.1D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.983271 6 C s 97 16.064370 4 C s
126 -14.292396 5 C s 369 -13.800499 12 C s
311 -12.968416 10 C s 186 -11.941171 7 C py
68 -8.287415 3 C s 283 -8.275400 9 C px
315 7.401079 10 C s 185 5.998779 7 C px
Vector 242 Occ=0.000000D+00 E= 1.377900D+00
MO Center= -5.8D-01, 5.1D-01, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.760767 3 C s 39 19.809300 2 C s
126 -19.301407 5 C s 155 17.414981 6 C s
340 -12.567475 11 C s 371 -11.933931 12 C py
156 11.538780 6 C px 40 11.171304 2 C px
97 10.975065 4 C s 311 8.228520 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389916D+00
MO Center= -4.9D-01, 9.6D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.045568 10 C s 312 7.415101 10 C px
342 -6.805099 11 C py 340 -6.687820 11 C s
283 6.583838 9 C px 128 6.052641 5 C py
184 -5.821966 7 C s 69 -5.770873 3 C px
98 -5.558083 4 C px 282 -4.936151 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396987D+00
MO Center= -8.8D-01, -2.7D-01, -5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.353792 4 C s 68 -14.088725 3 C s
126 -8.634940 5 C s 282 6.813143 9 C s
39 5.570067 2 C s 40 5.524671 2 C px
99 -5.506829 4 C py 371 -4.718162 12 C py
70 4.288886 3 C py 127 4.059650 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404159D+00
MO Center= -1.5D-01, -6.1D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.418155 12 C px 342 14.803030 11 C py
312 -12.920253 10 C px 283 -11.472091 9 C px
126 10.669865 5 C s 155 -9.338544 6 C s
186 -8.240587 7 C py 156 8.048798 6 C px
157 -7.225246 6 C py 189 -7.192087 7 C px
Vector 246 Occ=0.000000D+00 E= 1.426123D+00
MO Center= -9.5D-01, 4.8D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.860118 6 C s 184 -16.782348 7 C s
369 -11.204096 12 C s 126 8.547472 5 C s
39 -8.309360 2 C s 185 7.893154 7 C px
157 -7.523083 6 C py 340 -7.275011 11 C s
311 6.468294 10 C s 98 -5.981194 4 C px
Vector 247 Occ=0.000000D+00 E= 1.436899D+00
MO Center= -7.7D-01, -1.4D-02, -5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.371462 8 Br fxxz 200 2.252048 7 C dxz
356 -1.836392 11 C dxz 387 -1.672815 12 C dyz
86 1.251439 3 C dyz 300 1.096837 9 C dyz
42 1.061647 2 C pz 55 1.019260 2 C dxz
155 -1.012279 6 C s 219 0.992388 8 Br pz
Vector 248 Occ=0.000000D+00 E= 1.450988D+00
MO Center= -1.1D+00, 8.8D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.039662 4 C s 282 -8.731558 9 C s
40 -6.740976 2 C px 369 6.116327 12 C s
10 -5.639470 1 O s 370 5.571713 12 C px
340 5.277260 11 C s 14 -4.143538 1 O s
155 -4.121701 6 C s 312 4.099118 10 C px
Vector 249 Occ=0.000000D+00 E= 1.455901D+00
MO Center= -1.7D+00, 5.0D-01, -8.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.475314 3 C s 340 -9.777876 11 C s
39 -7.764046 2 C s 155 6.917230 6 C s
184 -4.424153 7 C s 189 3.685643 7 C px
14 3.589531 1 O s 313 3.501433 10 C py
371 -3.393344 12 C py 287 -3.283618 9 C px
Vector 250 Occ=0.000000D+00 E= 1.469275D+00
MO Center= -2.0D+00, 3.2D-01, -8.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.917466 12 C s 39 17.460938 2 C s
371 -12.224388 12 C py 184 10.187228 7 C s
41 -8.483873 2 C py 157 7.050012 6 C py
40 6.803705 2 C px 68 -6.665728 3 C s
282 -4.858809 9 C s 69 -4.555406 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479366D+00
MO Center= -8.7D-01, 3.9D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.983257 5 C py 282 -10.737994 9 C s
157 10.649059 6 C py 371 -10.223773 12 C py
41 -9.833769 2 C py 156 9.821855 6 C px
184 9.549899 7 C s 370 8.292042 12 C px
340 8.055774 11 C s 99 6.868461 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482908D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.975185 3 C s 39 -23.114198 2 C s
184 -12.099671 7 C s 97 -11.638162 4 C s
40 -10.819820 2 C px 10 -8.476674 1 O s
282 8.001501 9 C s 70 -6.875791 3 C py
371 6.769048 12 C py 369 6.717243 12 C s
Vector 253 Occ=0.000000D+00 E= 1.492925D+00
MO Center= -8.0D-01, 5.7D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.335817 4 C dyz 86 -1.961983 3 C dyz
300 1.958878 9 C dyz 329 -1.628672 10 C dyz
68 1.457628 3 C s 202 1.387075 7 C dyz
57 -1.365547 2 C dyz 142 -1.345241 5 C dxz
358 -1.333960 11 C dyz 144 1.301587 5 C dyz
Vector 254 Occ=0.000000D+00 E= 1.495117D+00
MO Center= -8.1D-01, 4.7D-03, -5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.978263 10 C dyz 356 -1.958394 11 C dxz
142 -1.766191 5 C dxz 113 1.734939 4 C dxz
162 1.727016 6 C pz 376 -1.693217 12 C pz
84 1.459384 3 C dxz 300 -1.447492 9 C dyz
327 1.419618 10 C dxz 115 1.238364 4 C dyz
Vector 255 Occ=0.000000D+00 E= 1.500302D+00
MO Center= -6.4D-01, -9.3D-02, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.567189 7 C s 282 -13.866941 9 C s
157 -9.495315 6 C py 369 -9.265889 12 C s
39 7.447946 2 C s 186 -6.969012 7 C py
284 -6.033213 9 C py 371 6.004080 12 C py
128 -5.964276 5 C py 311 4.976193 10 C s
Vector 256 Occ=0.000000D+00 E= 1.507784D+00
MO Center= -8.8D-01, 2.1D-01, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.265229 6 C s 370 -8.626818 12 C px
282 7.916372 9 C s 340 -6.316872 11 C s
371 -6.064861 12 C py 156 -4.863118 6 C px
342 -4.312284 11 C py 68 4.278830 3 C s
157 3.986725 6 C py 41 3.439253 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534940D+00
MO Center= -4.6D-01, 1.7D+00, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.140614 12 C px 156 18.202391 6 C px
184 -14.104438 7 C s 128 12.269074 5 C py
97 -11.895852 4 C s 41 -11.610027 2 C py
340 10.659250 11 C s 68 9.317604 3 C s
369 -9.233850 12 C s 315 -8.328459 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549067D+00
MO Center= -1.3D+00, -9.7D-01, -7.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.806952 6 C s 369 -28.722776 12 C s
39 16.558108 2 C s 370 -14.607982 12 C px
126 -12.743989 5 C s 101 12.298004 4 C s
68 -11.339628 3 C s 156 -11.358124 6 C px
315 -11.247557 10 C s 97 11.182198 4 C s
Vector 259 Occ=0.000000D+00 E= 1.558114D+00
MO Center= -4.4D-01, 1.7D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.092685 6 C px 370 22.665999 12 C px
369 16.648492 12 C s 186 -13.299275 7 C py
342 12.204332 11 C py 126 -10.628562 5 C s
155 -9.973982 6 C s 311 8.789778 10 C s
371 8.268886 12 C py 97 7.233088 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567918D+00
MO Center= -8.9D-01, 5.6D-02, -5.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 43.034722 6 C s 369 -40.368921 12 C s
184 -31.666944 7 C s 282 25.199030 9 C s
39 24.905897 2 C s 311 -24.021815 10 C s
340 23.949547 11 C s 126 -22.467220 5 C s
68 -21.871472 3 C s 97 19.423015 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653433D+00
MO Center= -9.9D-01, 7.9D-01, -6.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.358614 10 C s 282 -7.516053 9 C s
369 6.843347 12 C s 340 -5.824455 11 C s
131 4.632063 5 C px 186 -4.535912 7 C py
74 -4.435572 3 C py 341 -4.147574 11 C px
156 3.903648 6 C px 155 -3.738608 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655721D+00
MO Center= -5.0D-01, 2.4D-01, -2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.231617 6 C dyz 200 -2.278133 7 C dxz
387 -2.141233 12 C dyz 265 1.952371 8 Br fxxz
142 1.731016 5 C dxz 144 1.495310 5 C dyz
298 1.460427 9 C dxz 356 -1.436508 11 C dxz
113 -1.264857 4 C dxz 327 1.220506 10 C dxz
Vector 263 Occ=0.000000D+00 E= 1.672180D+00
MO Center= -7.3D-01, 6.8D-01, -4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.346892 11 C s 369 -7.099719 12 C s
126 -5.786193 5 C s 97 5.661406 4 C s
311 -5.332476 10 C s 155 5.274315 6 C s
161 4.451558 6 C py 103 4.087898 4 C py
375 3.804207 12 C py 342 3.776754 11 C py
Vector 264 Occ=0.000000D+00 E= 1.681071D+00
MO Center= -1.3D+00, 4.3D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.646236 4 C s 340 7.328088 11 C s
39 6.102110 2 C s 370 5.659075 12 C px
155 -5.402993 6 C s 185 -4.942190 7 C px
126 -4.817600 5 C s 157 4.284723 6 C py
156 4.206244 6 C px 68 -4.017402 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712954D+00
MO Center= -5.1D-01, -2.7D-01, -3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.369060 12 C s 39 -5.887064 2 C s
126 -5.495672 5 C s 157 3.569349 6 C py
185 -3.586405 7 C px 287 -3.474320 9 C px
315 -3.470442 10 C s 41 3.309557 2 C py
430 3.264572 17 H s 282 -2.925927 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718503D+00
MO Center= -1.1D+00, 1.5D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.244926 6 C dxz 385 2.822674 12 C dxz
202 -2.671870 7 C dyz 358 2.085727 11 C dyz
298 -1.593958 9 C dxz 327 -1.543419 10 C dxz
144 1.437074 5 C dyz 300 -1.321152 9 C dyz
329 1.181808 10 C dyz 267 -1.150006 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740208D+00
MO Center= -1.2D+00, 7.0D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.571270 6 C s 184 -7.860491 7 C s
311 -7.765281 10 C s 126 -7.025500 5 C s
340 6.596509 11 C s 369 -6.220104 12 C s
97 6.075776 4 C s 209 5.889315 8 Br s
68 -4.797658 3 C s 282 4.783440 9 C s
Vector 268 Occ=0.000000D+00 E= 1.760061D+00
MO Center= 1.7D-01, -1.2D-01, -1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.350007 5 C s 157 -9.258317 6 C py
186 -8.312309 7 C py 189 7.363744 7 C px
97 -6.969184 4 C s 369 6.669983 12 C s
39 -6.629334 2 C s 210 -6.077612 8 Br s
209 -5.988244 8 Br s 371 5.916238 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865232D+00
MO Center= -1.7D+00, 5.8D-01, -7.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.510388 12 C py 156 6.074892 6 C px
186 -5.877462 7 C py 68 5.836099 3 C s
40 -5.612458 2 C px 340 5.618085 11 C s
370 4.766515 12 C px 39 -4.533325 2 C s
369 4.470207 12 C s 157 -4.019297 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904792D+00
MO Center= -2.5D+00, 1.4D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.489798 2 C dyz 385 -1.957259 12 C dxz
28 -1.716237 1 O dyz 84 1.623373 3 C dxz
171 -1.618613 6 C dxz 144 -1.507187 5 C dyz
113 1.327172 4 C dxz 387 1.177812 12 C dyz
86 1.094994 3 C dyz 209 1.049921 8 Br s
Vector 271 Occ=0.000000D+00 E= 1.916130D+00
MO Center= 2.5D-01, 1.3D+00, -4.3D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.712351 8 Br s 241 -8.350830 8 Br dxx
210 7.138030 8 Br s 208 -7.010653 8 Br s
126 6.589259 5 C s 246 -6.341621 8 Br dzz
244 -5.950607 8 Br dyy 157 -4.132530 6 C py
247 -3.937822 8 Br dxx 250 -3.669163 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930550D+00
MO Center= 4.2D-01, -5.6D-01, -8.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.392826 8 Br s 126 -10.940139 5 C s
68 -9.584740 3 C s 282 -9.440107 9 C s
155 9.114973 6 C s 97 8.905366 4 C s
371 -8.587045 12 C py 157 8.343252 6 C py
39 8.014690 2 C s 340 -8.023081 11 C s
Vector 273 Occ=0.000000D+00 E= 1.943018D+00
MO Center= -4.3D-01, -1.7D+00, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.130813 8 Br s 210 11.295077 8 Br s
241 -9.729086 8 Br dxx 208 -8.971707 8 Br s
282 8.234545 9 C s 244 -8.172808 8 Br dyy
246 -8.164363 8 Br dzz 189 -5.315835 7 C px
312 -4.956723 10 C px 247 -4.925809 8 Br dxx
Vector 274 Occ=0.000000D+00 E= 1.970241D+00
MO Center= 7.8D-01, -1.4D-01, 6.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.025229 8 Br s 210 15.274067 8 Br s
208 -13.917974 8 Br s 241 -13.860174 8 Br dxx
244 -12.935988 8 Br dyy 246 -12.361178 8 Br dzz
156 -9.359137 6 C px 282 8.641954 9 C s
252 -7.542283 8 Br dzz 340 7.574141 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990471D+00
MO Center= 2.2D+00, -7.8D-01, 6.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -2.458776 8 Br dyz 239 2.417931 8 Br dyz
257 -2.342898 8 Br fxyz 97 -1.736255 4 C s
267 1.698794 8 Br fxyz 126 1.552566 5 C s
68 1.508256 3 C s 157 -1.178271 6 C py
251 1.088314 8 Br dyz 39 -1.002965 2 C s
Vector 276 Occ=0.000000D+00 E= 1.991347D+00
MO Center= -2.4D-01, 1.7D+00, -3.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.128699 4 C s 126 -9.839690 5 C s
68 -9.563596 3 C s 157 7.257938 6 C py
39 6.203777 2 C s 69 -5.923656 3 C px
112 -5.614598 4 C dxy 371 -5.474365 12 C py
83 -5.038399 3 C dxy 127 4.921448 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014657D+00
MO Center= -1.8D+00, 9.0D-01, -7.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.516758 2 C dxz 311 -2.021581 10 C s
340 1.927389 11 C s 209 -1.858316 8 Br s
26 1.800454 1 O dxz 257 -1.706298 8 Br fxyz
282 1.579960 9 C s 387 -1.428016 12 C dyz
267 1.260456 8 Br fxyz 86 1.175894 3 C dyz
Vector 278 Occ=0.000000D+00 E= 2.016767D+00
MO Center= -8.9D-01, -1.4D+00, -7.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.067847 10 C s 209 11.153436 8 Br s
340 -11.102647 11 C s 282 -9.291786 9 C s
184 6.498660 7 C s 369 6.346885 12 C s
283 5.422000 9 C px 157 5.384087 6 C py
185 -5.329720 7 C px 326 -5.330636 10 C dxy
Vector 279 Occ=0.000000D+00 E= 2.038307D+00
MO Center= 2.4D+00, -8.9D-01, 6.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.247019 8 Br fyyz 270 -2.153614 8 Br fyyz
262 -1.190985 8 Br fzzz 257 0.975942 8 Br fxyz
272 0.894691 8 Br fzzz 267 -0.618125 8 Br fxyz
255 0.487738 8 Br fxxz 265 -0.469755 8 Br fxxz
144 -0.391250 5 C dyz 385 -0.388578 12 C dxz
Vector 280 Occ=0.000000D+00 E= 2.065094D+00
MO Center= 2.7D-01, 7.2D-02, -1.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.611557 8 Br s 210 4.526196 8 Br s
241 -3.768296 8 Br dxx 246 -3.735696 8 Br dzz
370 -3.715992 12 C px 208 -3.544294 8 Br s
340 -3.545993 11 C s 315 3.437891 10 C s
188 -3.183360 7 C s 244 -2.536450 8 Br dyy
Vector 281 Occ=0.000000D+00 E= 2.068525D+00
MO Center= 1.9D+00, -6.0D-01, 5.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.167853 8 Br fxyz 267 -2.912573 8 Br fxyz
243 -1.607721 8 Br dxz 219 1.425135 8 Br pz
255 -1.368063 8 Br fxxz 237 1.315078 8 Br dxz
162 -1.065083 6 C pz 55 0.890414 2 C dxz
191 0.885390 7 C pz 245 -0.867918 8 Br dyz
Vector 282 Occ=0.000000D+00 E= 2.074957D+00
MO Center= 2.0D+00, -9.4D-01, 5.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.680161 8 Br pz 243 -2.636667 8 Br dxz
255 -2.252358 8 Br fxxz 237 2.174578 8 Br dxz
257 -2.137726 8 Br fxyz 216 1.537131 8 Br pz
270 -1.485747 8 Br fyyz 267 1.406825 8 Br fxyz
265 1.122117 8 Br fxxz 191 1.047181 7 C pz
Vector 283 Occ=0.000000D+00 E= 2.084029D+00
MO Center= 1.5D+00, -9.5D-01, 2.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.025742 8 Br s 210 6.889607 8 Br s
244 -6.332783 8 Br dyy 208 -6.034112 8 Br s
282 5.926443 9 C s 184 -5.214921 7 C s
241 -5.069166 8 Br dxx 246 -4.942220 8 Br dzz
311 -4.898041 10 C s 340 4.344017 11 C s
Vector 284 Occ=0.000000D+00 E= 2.106959D+00
MO Center= 7.4D-01, -3.0D-01, 2.4D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.855991 8 Br s 210 12.170719 8 Br s
369 -10.499299 12 C s 246 -9.707970 8 Br dzz
208 -9.535937 8 Br s 244 -8.498473 8 Br dyy
156 -8.252014 6 C px 241 -7.192581 8 Br dxx
370 -6.319877 12 C px 250 -5.580973 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.115992D+00
MO Center= 2.4D+00, -8.7D-01, 6.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.903985 8 Br fxxz 265 -2.452517 8 Br fxxz
243 -1.657827 8 Br dxz 260 -1.414785 8 Br fyyz
249 1.342363 8 Br dxz 237 1.214393 8 Br dxz
219 1.152460 8 Br pz 376 -1.041421 12 C pz
262 -0.988267 8 Br fzzz 209 -0.961260 8 Br s
Vector 286 Occ=0.000000D+00 E= 2.124926D+00
MO Center= 1.4D+00, -7.4D-02, 3.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.496907 7 C px 155 4.446059 6 C s
169 3.019985 6 C dxx 141 2.800257 5 C dxy
383 -2.744031 12 C dxx 157 -2.502948 6 C py
186 -2.468502 7 C py 315 -2.476562 10 C s
218 -2.397746 8 Br py 184 -2.309705 7 C s
Vector 287 Occ=0.000000D+00 E= 2.146357D+00
MO Center= 9.7D-01, -4.4D-01, 1.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.194937 8 Br s 155 6.938461 6 C s
186 -6.756677 7 C py 184 -6.540222 7 C s
218 5.309972 8 Br py 157 -5.190077 6 C py
210 4.940359 8 Br s 156 3.486442 6 C px
283 -3.424417 9 C px 93 -3.346235 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180562D+00
MO Center= -5.3D-01, 1.5D-01, -3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.543793 12 C dyy 97 -4.231248 4 C s
40 -3.973009 2 C px 68 3.991587 3 C s
282 -3.657901 9 C s 126 3.600303 5 C s
430 -3.300643 17 H s 297 -3.172912 9 C dxy
315 -3.062538 10 C s 209 2.933130 8 Br s
Vector 289 Occ=0.000000D+00 E= 2.217901D+00
MO Center= 1.4D+00, -1.5D-01, 2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.264941 8 Br s 155 -9.063123 6 C s
186 7.538566 7 C py 340 6.519010 11 C s
282 6.105899 9 C s 218 -5.928824 8 Br py
210 5.543798 8 Br s 189 -5.168926 7 C px
156 -4.264442 6 C px 311 -3.561712 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249529D+00
MO Center= -7.6D-01, 6.3D-01, -4.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.703026 8 Br s 140 8.050008 5 C dxx
420 -7.118307 16 H s 122 6.431284 5 C s
114 -5.785509 4 C dyy 410 5.297590 15 H s
93 -5.070127 4 C s 210 4.819770 8 Br s
126 -4.399296 5 C s 172 -4.413812 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.255103D+00
MO Center= 1.0D+00, -1.3D-01, 1.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.615619 8 Br s 210 7.371135 8 Br s
155 -6.569495 6 C s 244 -4.988182 8 Br dyy
208 -4.899236 8 Br s 400 -4.782280 14 H s
223 -4.735751 8 Br px 246 -4.644906 8 Br dzz
268 4.240560 8 Br fxzz 83 -4.038794 3 C dxy
Vector 292 Occ=0.000000D+00 E= 2.295403D+00
MO Center= -4.1D-01, -1.8D-01, -3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.594961 10 C dyy 440 -7.546769 18 H s
209 7.497885 8 Br s 307 7.163172 10 C s
354 -6.550854 11 C dxx 410 -5.585194 15 H s
450 5.569904 19 H s 336 -5.342492 11 C s
400 5.324051 14 H s 210 5.063937 8 Br s
Vector 293 Occ=0.000000D+00 E= 2.339279D+00
MO Center= 2.5D+00, -9.2D-01, 6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.576563 8 Br pz 216 15.222967 8 Br pz
222 -8.922376 8 Br pz 265 -8.664574 8 Br fxxz
270 -8.652061 8 Br fyyz 272 -8.652314 8 Br fzzz
255 -7.519178 8 Br fxxz 260 -7.487701 8 Br fyyz
262 -7.485195 8 Br fzzz 225 4.693950 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344940D+00
MO Center= -1.4D-01, -1.8D-01, -2.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.264120 8 Br s 210 10.430095 8 Br s
184 -8.763157 7 C s 223 -6.495499 8 Br px
450 -6.188219 19 H s 39 -6.137129 2 C s
217 -5.921755 8 Br px 354 5.933966 11 C dxx
189 -5.589262 7 C px 384 5.048950 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368274D+00
MO Center= -1.6D+00, 6.0D-01, -7.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.312791 1 O s 184 -7.058947 7 C s
390 -6.910375 13 H s 155 6.833021 6 C s
218 5.856655 8 Br py 140 5.249953 5 C dxx
420 -5.259042 16 H s 12 4.578786 1 O py
170 4.425992 6 C dxy 311 -4.411633 10 C s
Vector 296 Occ=0.000000D+00 E= 2.407213D+00
MO Center= -2.0D-01, 2.2D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.050675 8 Br s 10 -7.087722 1 O s
184 -7.101550 7 C s 210 6.225647 8 Br s
218 5.862897 8 Br py 223 -5.075835 8 Br px
217 -4.181548 8 Br px 390 3.791570 13 H s
384 3.702530 12 C dxy 254 -3.579115 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438117D+00
MO Center= -2.2D+00, 7.7D-01, -9.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.430855 8 Br s 10 -10.377578 1 O s
39 -8.076192 2 C s 53 7.727760 2 C dxx
354 7.676848 11 C dxx 369 7.081594 12 C s
450 -6.947737 19 H s 68 6.863345 3 C s
440 6.867287 18 H s 311 6.268358 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484071D+00
MO Center= 9.1D-02, 4.8D-01, -1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.310852 5 C s 97 -9.219571 4 C s
140 -7.909998 5 C dxx 282 -7.865591 9 C s
410 -7.662815 15 H s 420 7.440145 16 H s
112 6.819894 4 C dxy 209 6.748225 8 Br s
114 6.254689 4 C dyy 186 -5.757243 7 C py
Vector 299 Occ=0.000000D+00 E= 2.496225D+00
MO Center= 4.9D-01, -1.5D-01, -4.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.695609 8 Br s 210 8.885490 8 Br s
185 -7.977040 7 C px 246 -5.850421 8 Br dzz
244 -5.759231 8 Br dyy 184 -5.614493 7 C s
217 -5.499935 8 Br px 208 -5.377929 8 Br s
170 5.288421 6 C dxy 189 -5.006140 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541336D+00
MO Center= 1.1D+00, -4.9D-01, 1.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.974799 8 Br py 215 12.011461 8 Br py
264 -7.919405 8 Br fxxy 184 7.272622 7 C s
221 -7.130082 8 Br py 269 -7.120180 8 Br fyyy
271 -7.040902 8 Br fyzz 311 6.980297 10 C s
209 -6.674398 8 Br s 210 -6.704717 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562709D+00
MO Center= -1.5D+00, 1.0D+00, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.561083 8 Br py 68 8.596690 3 C s
97 -8.342842 4 C s 215 7.187368 8 Br py
189 6.455103 7 C px 83 6.046149 3 C dxy
209 -5.863048 8 Br s 54 5.656867 2 C dxy
112 5.654081 4 C dxy 160 -5.619637 6 C px
Vector 302 Occ=0.000000D+00 E= 2.612641D+00
MO Center= -3.2D-01, 7.6D-02, -3.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.655280 8 Br s 217 9.325026 8 Br px
170 9.140766 6 C dxy 184 9.166473 7 C s
209 -8.960042 8 Br s 384 8.896059 12 C dxy
189 7.223167 7 C px 223 6.263152 8 Br px
155 -5.406866 6 C s 214 5.393904 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.632292D+00
MO Center= -7.9D-01, 6.4D-01, -4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.360361 8 Br pz 216 1.361601 8 Br pz
265 -1.026047 8 Br fxxz 272 -0.888187 8 Br fzzz
270 -0.880295 8 Br fyyz 222 -0.843214 8 Br pz
225 0.699325 8 Br pz 217 -0.657141 8 Br px
255 -0.641771 8 Br fxxz 154 0.636321 6 C pz
Vector 304 Occ=0.000000D+00 E= 2.649339D+00
MO Center= -8.2D-01, -1.6D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.602835 7 C pz 310 0.591262 10 C pz
219 0.562481 8 Br pz 281 0.556685 9 C pz
38 -0.542526 2 C pz 306 -0.520743 10 C pz
96 -0.506278 4 C pz 179 -0.507174 7 C pz
191 0.508473 7 C pz 339 0.501778 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778688D+00
MO Center= -1.8D+00, 8.5D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.928131 8 Br px 209 10.908970 8 Br s
214 6.839897 8 Br px 189 5.268270 7 C px
263 -4.261450 8 Br fxxx 268 -4.155834 8 Br fxzz
210 -4.128125 8 Br s 266 -4.145067 8 Br fxyy
220 -4.028932 8 Br px 39 3.956325 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791609D+00
MO Center= -1.6D+00, 4.0D-01, -8.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.141236 8 Br px 209 1.058740 8 Br s
376 -1.004568 12 C pz 67 0.922480 3 C pz
339 -0.860054 11 C pz 162 0.774128 6 C pz
63 -0.683875 3 C pz 214 0.654487 8 Br px
335 0.643342 11 C pz 368 -0.605186 12 C pz
Vector 307 Occ=0.000000D+00 E= 2.807421D+00
MO Center= -6.8D-01, -4.2D-01, -5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.533530 8 Br s 217 1.182869 8 Br px
183 -0.913347 7 C pz 310 0.898048 10 C pz
96 0.750822 4 C pz 214 0.677392 8 Br px
179 0.667269 7 C pz 306 -0.666937 10 C pz
339 0.658836 11 C pz 298 0.562425 9 C dxz
Vector 308 Occ=0.000000D+00 E= 2.813445D+00
MO Center= 2.5D-01, 1.1D-01, 3.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.771803 8 Br s 217 17.152795 8 Br px
214 9.825055 8 Br px 208 -6.495248 8 Br s
263 -6.358346 8 Br fxxx 241 -6.120296 8 Br dxx
282 6.142057 9 C s 268 -6.034239 8 Br fxzz
246 -5.841122 8 Br dzz 220 -5.760363 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.819434D+00
MO Center= -3.9D-01, 1.4D+00, -4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.580082 8 Br s 217 4.000997 8 Br px
214 2.291499 8 Br px 208 -1.510352 8 Br s
282 1.516390 9 C s 263 -1.466224 8 Br fxxx
241 -1.443985 8 Br dxx 268 -1.399186 8 Br fxzz
246 -1.346841 8 Br dzz 220 -1.340074 8 Br px
Vector 310 Occ=0.000000D+00 E= 2.838350D+00
MO Center= -8.4D-01, -5.8D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.101197 9 C pz 162 -0.822416 6 C pz
277 -0.785276 9 C pz 376 0.770425 12 C pz
368 0.764894 12 C pz 267 0.658064 8 Br fxyz
202 0.573694 7 C dyz 364 -0.539915 12 C pz
154 -0.531202 6 C pz 96 0.518265 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841706D+00
MO Center= -7.9D-01, 7.5D-01, -4.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.882930 5 C pz 67 -0.695885 3 C pz
310 0.687091 10 C pz 121 -0.627916 5 C pz
96 -0.582719 4 C pz 339 -0.555360 11 C pz
38 0.550456 2 C pz 63 0.502308 3 C pz
306 -0.490820 10 C pz 46 0.486087 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895426D+00
MO Center= -6.6D-01, 1.8D+00, -4.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.865557 12 C s 156 6.258046 6 C px
370 5.688556 12 C px 217 -5.428885 8 Br px
40 -4.637818 2 C px 155 -4.510839 6 C s
410 4.210437 15 H s 10 -4.128507 1 O s
68 3.913116 3 C s 189 -3.300139 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917168D+00
MO Center= -1.0D+00, -1.1D+00, -6.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.035425 8 Br s 155 -8.657072 6 C s
185 -6.343852 7 C px 39 6.242229 2 C s
217 5.214250 8 Br px 440 -4.982741 18 H s
157 4.653355 6 C py 184 4.579618 7 C s
370 4.071887 12 C px 208 -3.917915 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925424D+00
MO Center= -8.9D-01, 3.0D-01, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.029827 6 C pz 154 0.982004 6 C pz
38 -0.788102 2 C pz 368 0.780555 12 C pz
150 -0.650977 6 C pz 202 -0.609264 7 C dyz
183 -0.604992 7 C pz 281 -0.586619 9 C pz
376 -0.583335 12 C pz 34 0.545808 2 C pz
Vector 315 Occ=0.000000D+00 E= 3.026328D+00
MO Center= -7.2D-01, -5.4D-02, -4.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.144804 8 Br s 217 5.086215 8 Br px
184 4.098410 7 C s 156 -3.410476 6 C px
369 -3.261984 12 C s 370 -3.240526 12 C px
214 2.932179 8 Br px 430 -2.842581 17 H s
186 2.623027 7 C py 283 2.603612 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042541D+00
MO Center= -7.9D-01, 5.8D-01, -4.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.616880 9 C s 68 4.378462 3 C s
420 -4.124594 16 H s 157 3.724292 6 C py
127 3.651469 5 C px 340 -3.482578 11 C s
126 -3.434952 5 C s 341 -3.416518 11 C px
371 -3.403509 12 C py 450 -3.298336 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049143D+00
MO Center= -9.2D-01, 3.1D-01, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.725299 8 Br fxyz 191 0.714675 7 C pz
162 -0.642912 6 C pz 51 0.626640 2 C dyz
323 0.612637 10 C dyz 379 0.595745 12 C dxz
165 -0.530310 6 C dxz 350 0.512890 11 C dxz
138 0.506641 5 C dyz 202 0.502907 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065453D+00
MO Center= -1.0D+00, -1.0D+00, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.293100 8 Br s 184 4.800484 7 C s
217 3.964392 8 Br px 282 -3.653336 9 C s
214 2.243907 8 Br px 283 2.230154 9 C px
185 -2.173975 7 C px 341 2.080045 11 C px
430 -2.063420 17 H s 315 1.945505 10 C s
Vector 319 Occ=0.000000D+00 E= 3.079502D+00
MO Center= -3.9D-01, 1.6D+00, -2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.128585 8 Br s 39 -5.391589 2 C s
370 -4.777395 12 C px 155 4.559268 6 C s
217 3.802729 8 Br px 218 -3.726393 8 Br py
184 3.600896 7 C s 127 3.543845 5 C px
156 -3.327784 6 C px 208 -2.549864 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.082754D+00
MO Center= -8.8D-01, 5.1D-01, -5.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.759429 8 Br s 39 -1.282862 2 C s
162 1.132305 6 C pz 370 -1.124229 12 C px
155 1.049523 6 C s 376 -1.049502 12 C pz
217 0.920402 8 Br px 184 0.870377 7 C s
127 0.807565 5 C px 218 -0.810834 8 Br py
Vector 321 Occ=0.000000D+00 E= 3.135169D+00
MO Center= -7.7D-01, 1.0D+00, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.121612 6 C pz 368 -0.969596 12 C pz
162 0.893152 6 C pz 158 -0.880394 6 C pz
376 -0.859131 12 C pz 372 0.801325 12 C pz
96 0.758903 4 C pz 67 -0.735579 3 C pz
150 -0.703172 6 C pz 115 -0.650428 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152203D+00
MO Center= -8.2D-01, -2.6D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.962899 7 C pz 339 -0.899513 11 C pz
387 -0.793879 12 C dyz 310 0.787485 10 C pz
329 0.756030 10 C dyz 173 0.738243 6 C dyz
356 -0.728131 11 C dxz 300 -0.691076 9 C dyz
281 -0.683566 9 C pz 38 0.677446 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207218D+00
MO Center= -1.7D+00, 9.1D-01, -8.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.100522 1 O s 68 -3.422058 3 C s
39 3.392990 2 C s 14 -3.023965 1 O s
156 2.822998 6 C px 40 2.334620 2 C px
155 2.253326 6 C s 186 -2.149051 7 C py
27 -1.860584 1 O dyy 29 -1.792848 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.209896D+00
MO Center= -9.4D-01, 2.5D-01, -5.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.813073 10 C dyz 107 -0.672983 4 C dxz
78 0.633567 3 C dxz 138 -0.635112 5 C dyz
294 0.582595 9 C dyz 329 -0.519347 10 C dyz
51 -0.514036 2 C dyz 358 0.481289 11 C dyz
350 0.452730 11 C dxz 202 0.448716 7 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215800D+00
MO Center= -8.0D-01, 2.5D-02, -5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.840330 10 C dxz 292 0.789829 9 C dxz
109 0.664486 4 C dyz 352 -0.599314 11 C dyz
298 -0.533071 9 C dxz 327 0.534847 10 C dxz
80 0.505615 3 C dyz 196 -0.506584 7 C dyz
368 0.484435 12 C pz 57 0.394744 2 C dyz
Vector 326 Occ=0.000000D+00 E= 3.225931D+00
MO Center= -1.0D+00, 1.5D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.493788 7 C s 155 -4.358796 6 C s
340 4.095118 11 C s 68 4.014161 3 C s
282 3.855415 9 C s 186 3.340386 7 C py
10 -2.364591 1 O s 209 -2.352589 8 Br s
40 -2.271403 2 C px 440 -2.278585 18 H s
Vector 327 Occ=0.000000D+00 E= 3.256478D+00
MO Center= -9.8D-01, -8.1D-02, -5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.679416 6 C s 157 -4.542332 6 C py
185 3.904550 7 C px 370 -3.760898 12 C px
186 -3.536355 7 C py 184 -3.510770 7 C s
209 -3.456265 8 Br s 39 -3.293338 2 C s
371 2.560641 12 C py 41 2.426390 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297513D+00
MO Center= -8.7D-01, 1.8D+00, -4.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.925723 5 C dxz 86 0.905546 3 C dyz
80 -0.844145 3 C dyz 49 0.802379 2 C dxz
115 -0.718483 4 C dyz 142 -0.664484 5 C dxz
51 0.652333 2 C dyz 109 0.603668 4 C dyz
57 -0.481249 2 C dyz 55 -0.456233 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307443D+00
MO Center= -1.2D+00, 6.9D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.885648 1 O s 369 -5.775669 12 C s
155 5.540698 6 C s 370 -5.220139 12 C px
68 -5.008570 3 C s 156 -4.921346 6 C px
40 3.521576 2 C px 217 -3.423014 8 Br px
184 3.333803 7 C s 210 2.116144 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314558D+00
MO Center= -1.0D+00, -9.6D-02, -6.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.383202 7 C s 126 6.081229 5 C s
39 -5.924112 2 C s 156 -5.341702 6 C px
369 -4.288089 12 C s 370 -4.087405 12 C px
340 -3.896455 11 C s 68 3.077230 3 C s
10 -2.889304 1 O s 97 -2.854305 4 C s
Vector 331 Occ=0.000000D+00 E= 3.317768D+00
MO Center= -7.7D-01, -9.8D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.909421 9 C dyz 300 -0.892288 9 C dyz
350 -0.809864 11 C dxz 356 0.748381 11 C dxz
196 -0.703488 7 C dyz 202 0.632495 7 C dyz
184 0.615288 7 C s 327 -0.602178 10 C dxz
321 0.598069 10 C dxz 165 -0.508333 6 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336299D+00
MO Center= -1.6D+00, 2.8D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.208698 1 O s 282 -3.349939 9 C s
40 3.324563 2 C px 340 -3.251070 11 C s
370 -3.163855 12 C px 410 -2.934809 15 H s
384 -2.566891 12 C dxy 97 2.540632 4 C s
170 -2.294713 6 C dxy 156 -1.921889 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356169D+00
MO Center= -1.0D+00, 1.7D-02, -6.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.807055 11 C dyz 196 -0.670782 7 C dyz
97 0.662205 4 C s 292 0.647919 9 C dxz
49 -0.607694 2 C dxz 381 -0.595782 12 C dyz
51 0.590186 2 C dyz 107 -0.567396 4 C dxz
329 0.568928 10 C dyz 358 -0.564058 11 C dyz
Vector 334 Occ=0.000000D+00 E= 3.360202D+00
MO Center= -8.3D-01, 8.5D-01, -5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.887552 4 C s 369 -5.124899 12 C s
10 4.655786 1 O s 156 -4.589885 6 C px
155 4.496086 6 C s 370 -3.486644 12 C px
69 -3.129174 3 C px 209 -3.107440 8 Br s
400 -3.067664 14 H s 40 2.948639 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371544D+00
MO Center= -5.8D-01, 9.6D-01, -3.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.878886 6 C dyz 78 0.833918 3 C dxz
138 0.766909 5 C dyz 144 -0.599600 5 C dyz
187 0.601364 7 C pz 84 -0.589962 3 C dxz
165 -0.536562 6 C dxz 194 -0.539197 7 C dxz
158 -0.525659 6 C pz 173 0.527118 6 C dyz
Vector 336 Occ=0.000000D+00 E= 3.378506D+00
MO Center= -8.1D-01, -8.9D-02, -5.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.566943 10 C s 155 -6.752144 6 C s
282 -6.193743 9 C s 217 -4.015576 8 Br px
430 -4.020982 17 H s 126 3.781032 5 C s
450 -3.665073 19 H s 283 3.330413 9 C px
369 3.329999 12 C s 185 -3.274616 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385388D+00
MO Center= -7.9D-01, 9.2D-01, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.036521 6 C dxy 384 2.934164 12 C dxy
68 2.863747 3 C s 209 -2.446231 8 Br s
369 2.440978 12 C s 217 -2.285488 8 Br px
440 2.061476 18 H s 39 -2.012766 2 C s
103 -1.732512 4 C py 54 1.706897 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395576D+00
MO Center= -1.1D+00, 5.8D-01, -5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.308976 12 C s 155 5.823517 6 C s
68 -3.695862 3 C s 311 -3.651384 10 C s
282 -3.527955 9 C s 186 -3.331681 7 C py
39 3.278070 2 C s 97 -2.958903 4 C s
156 2.893592 6 C px 209 2.156999 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408862D+00
MO Center= -1.1D+00, 5.5D-01, -5.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.519549 12 C s 39 -4.824035 2 C s
340 -4.750899 11 C s 282 -3.879889 9 C s
155 3.473510 6 C s 40 -3.254915 2 C px
341 -3.236319 11 C px 97 -2.747450 4 C s
440 2.513688 18 H s 10 -2.373859 1 O s
Vector 340 Occ=0.000000D+00 E= 3.440793D+00
MO Center= -3.0D-01, 5.7D-01, -3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.418539 7 C s 282 -3.952854 9 C s
284 -2.807231 9 C py 39 -2.756192 2 C s
185 -2.704966 7 C px 370 -2.630819 12 C px
156 -2.585467 6 C px 209 2.408135 8 Br s
430 -2.319689 17 H s 311 2.263013 10 C s
Vector 341 Occ=0.000000D+00 E= 3.459751D+00
MO Center= -1.3D+00, 5.6D-01, -6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.876640 6 C pz 372 -0.793787 12 C pz
51 0.786103 2 C dyz 107 -0.772071 4 C dxz
55 0.762421 2 C dxz 292 -0.736082 9 C dxz
352 -0.739405 11 C dyz 49 -0.721317 2 C dxz
376 0.715243 12 C pz 162 -0.685387 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472648D+00
MO Center= -6.8D-01, -2.5D-01, -5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.685771 10 C s 282 -6.152554 9 C s
369 4.693775 12 C s 217 4.667169 8 Br px
155 -4.352196 6 C s 340 -3.978397 11 C s
126 3.500240 5 C s 39 -3.272793 2 C s
313 2.822254 10 C py 214 2.598899 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492244D+00
MO Center= -4.7D-01, -2.8D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.764650 10 C dxz 294 0.759094 9 C dyz
187 0.752371 7 C pz 285 -0.708797 9 C pz
196 0.694805 7 C dyz 171 -0.683545 6 C dxz
300 -0.641077 9 C dyz 165 0.629798 6 C dxz
372 -0.614876 12 C pz 78 -0.573407 3 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497656D+00
MO Center= -8.5D-01, -1.0D-01, -5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.534144 3 C s 97 -5.780469 4 C s
340 5.709357 11 C s 40 -4.352914 2 C px
217 -4.129421 8 Br px 311 -4.010329 10 C s
39 -3.589321 2 C s 370 3.254941 12 C px
70 -3.195565 3 C py 155 -3.159756 6 C s
Vector 345 Occ=0.000000D+00 E= 3.510948D+00
MO Center= -6.4D-01, 4.8D-01, -4.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.174464 11 C s 369 -6.874566 12 C s
97 5.944072 4 C s 311 -5.961293 10 C s
68 -5.707632 3 C s 126 -5.444026 5 C s
155 5.278015 6 C s 157 5.042182 6 C py
282 4.963857 9 C s 127 4.297236 5 C px
Vector 346 Occ=0.000000D+00 E= 3.529846D+00
MO Center= -1.1D+00, 6.3D-01, -6.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.348447 5 C s 371 -4.505685 12 C py
97 -3.203239 4 C s 10 2.742265 1 O s
40 2.719638 2 C px 99 2.632514 4 C py
156 -2.608729 6 C px 185 2.293766 7 C px
282 2.301664 9 C s 284 2.304577 9 C py
Vector 347 Occ=0.000000D+00 E= 3.530962D+00
MO Center= -1.1D+00, 6.1D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.629611 5 C s 371 -3.945492 12 C py
97 -2.727609 4 C s 10 2.483100 1 O s
40 2.487754 2 C px 156 -2.404248 6 C px
99 2.317828 4 C py 282 2.217923 9 C s
284 2.088958 9 C py 185 2.063917 7 C px
Vector 348 Occ=0.000000D+00 E= 3.547626D+00
MO Center= -8.2D-01, 2.8D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.304998 10 C s 369 10.215079 12 C s
68 9.653551 3 C s 97 -9.689729 4 C s
155 -9.126548 6 C s 282 -9.049242 9 C s
340 -6.412209 11 C s 370 6.296281 12 C px
156 5.979572 6 C px 184 5.220709 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568569D+00
MO Center= -8.8D-01, 1.7D-01, -5.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.982701 9 C dxz 84 0.902098 3 C dxz
113 0.861085 4 C dxz 292 0.849888 9 C dxz
327 -0.843578 10 C dxz 78 -0.756374 3 C dxz
381 0.752057 12 C dyz 107 -0.728497 4 C dxz
387 -0.726385 12 C dyz 321 0.684672 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580843D+00
MO Center= -8.7D-01, 1.1D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.396338 11 C s 97 -3.835443 4 C s
184 -3.682369 7 C s 311 -2.826031 10 C s
217 -2.678656 8 Br px 39 -2.592685 2 C s
127 -2.596100 5 C px 99 2.216708 4 C py
371 2.177266 12 C py 126 2.109480 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589127D+00
MO Center= -1.0D+00, 1.1D+00, -5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.015259 6 C dxz 57 0.969174 2 C dyz
165 -0.864423 6 C dxz 144 0.828209 5 C dyz
51 -0.759533 2 C dyz 55 0.719189 2 C dxz
86 0.720874 3 C dyz 138 -0.711938 5 C dyz
142 -0.688479 5 C dxz 49 -0.652240 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599418D+00
MO Center= -7.6D-01, 4.1D-01, -4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.152551 12 C dxz 162 1.015833 6 C pz
376 -0.936882 12 C pz 379 -0.913401 12 C dxz
171 0.779426 6 C dxz 115 -0.691360 4 C dyz
113 0.684631 4 C dxz 107 -0.677583 4 C dxz
109 0.668005 4 C dyz 329 -0.661767 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616587D+00
MO Center= -8.9D-01, -5.6D-01, -5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.053472 7 C dyz 162 0.963339 6 C pz
196 -0.928349 7 C dyz 358 0.874555 11 C dyz
356 -0.843982 11 C dxz 352 -0.812372 11 C dyz
385 0.813917 12 C dxz 379 -0.687774 12 C dxz
376 -0.684301 12 C pz 329 0.666193 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622607D+00
MO Center= -7.6D-01, 1.9D-01, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.850031 3 C s 39 -6.066135 2 C s
282 -5.846860 9 C s 369 5.314585 12 C s
156 4.950182 6 C px 184 4.656434 7 C s
155 -4.459762 6 C s 370 4.018439 12 C px
185 -3.061788 7 C px 340 2.974018 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632472D+00
MO Center= -1.0D+00, -2.3D-02, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.443980 5 C s 184 -4.405045 7 C s
97 -4.052127 4 C s 282 3.430504 9 C s
369 2.557622 12 C s 189 -2.535895 7 C px
342 -2.178352 11 C py 127 -2.165683 5 C px
160 1.982476 6 C px 10 1.951034 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657783D+00
MO Center= -1.0D+00, -4.9D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.284547 11 C dxz 387 1.264349 12 C dyz
381 -0.957465 12 C dyz 142 0.824055 5 C dxz
343 0.797696 11 C pz 329 -0.781054 10 C dyz
372 -0.748200 12 C pz 327 -0.725149 10 C dxz
173 0.709256 6 C dyz 350 -0.703478 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.672142D+00
MO Center= -7.3D-01, 5.5D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.911677 6 C s 369 -8.607548 12 C s
311 -7.485031 10 C s 97 7.260537 4 C s
282 6.132060 9 C s 126 -4.912315 5 C s
340 4.807730 11 C s 68 -4.542812 3 C s
370 -4.175052 12 C px 184 -4.076343 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691378D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.596025 2 C dxz 86 1.317882 3 C dyz
115 -1.235452 4 C dyz 142 1.145792 5 C dxz
158 1.137435 6 C pz 200 1.082263 7 C dxz
387 -1.028024 12 C dyz 372 -0.991205 12 C pz
42 0.974434 2 C pz 71 -0.960253 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717841D+00
MO Center= -9.8D-01, 6.4D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.175761 9 C dyz 200 1.081091 7 C dxz
329 -0.988831 10 C dyz 86 -0.899520 3 C dyz
115 0.888014 4 C dyz 144 0.872421 5 C dyz
138 -0.739856 5 C dyz 57 -0.727754 2 C dyz
113 -0.724415 4 C dxz 194 -0.674101 7 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727597D+00
MO Center= -1.2D+00, 5.0D-01, -6.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.241778 11 C s 157 -10.908477 6 C py
369 -9.703887 12 C s 371 9.704056 12 C py
126 9.620334 5 C s 185 6.447450 7 C px
184 -6.135088 7 C s 156 -5.226082 6 C px
282 4.990366 9 C s 128 -4.171606 5 C py
Vector 361 Occ=0.000000D+00 E= 3.740203D+00
MO Center= -1.0D+00, 7.4D-01, -5.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.562828 5 C s 39 -11.649786 2 C s
157 -9.388093 6 C py 371 9.275114 12 C py
97 -8.827152 4 C s 68 8.513304 3 C s
340 7.548113 11 C s 40 -6.076266 2 C px
185 5.596283 7 C px 311 -5.517732 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750515D+00
MO Center= -5.4D-01, 1.3D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.943264 7 C s 39 7.954653 2 C s
282 -6.812097 9 C s 155 -6.657959 6 C s
68 -6.397703 3 C s 311 6.288944 10 C s
97 6.129174 4 C s 340 -5.961112 11 C s
370 3.923667 12 C px 341 -3.807613 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775354D+00
MO Center= -1.3D+00, 4.9D-01, -7.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.981460 3 C s 39 6.802235 2 C s
126 -5.421096 5 C s 97 4.827290 4 C s
282 -4.312195 9 C s 184 4.205015 7 C s
155 3.663907 6 C s 369 -3.412492 12 C s
157 3.272629 6 C py 127 3.218175 5 C px
Vector 364 Occ=0.000000D+00 E= 3.777560D+00
MO Center= -1.8D+00, 7.6D-01, -7.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.741581 3 C s 39 4.491095 2 C s
126 -3.696238 5 C s 97 3.218907 4 C s
282 -2.874042 9 C s 184 2.768313 7 C s
155 2.634345 6 C s 369 -2.307568 12 C s
157 2.240184 6 C py 127 2.224492 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816589D+00
MO Center= -6.8D-01, -1.3D-01, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.481255 6 C dyz 387 -2.274219 12 C dyz
202 1.539880 7 C dyz 298 1.352506 9 C dxz
358 -1.216605 11 C dyz 327 1.187681 10 C dxz
142 1.175327 5 C dxz 55 1.110876 2 C dxz
171 -1.100601 6 C dxz 167 -1.086893 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834368D+00
MO Center= -9.6D-01, 1.5D+00, -5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.504840 7 C s 155 14.308734 6 C s
340 13.689054 11 C s 369 -13.317034 12 C s
311 -10.861656 10 C s 282 10.443532 9 C s
371 7.043980 12 C py 157 -6.653008 6 C py
341 5.418607 11 C px 185 4.461849 7 C px
Vector 367 Occ=0.000000D+00 E= 3.853167D+00
MO Center= -1.6D+00, 1.0D+00, -7.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.229569 12 C dxz 171 2.021260 6 C dxz
57 -1.787811 2 C dyz 155 1.551460 6 C s
369 -1.277643 12 C s 144 1.255971 5 C dyz
200 -0.990211 7 C dxz 173 0.960289 6 C dyz
39 0.939140 2 C s 379 -0.896091 12 C dxz
Vector 368 Occ=0.000000D+00 E= 3.856864D+00
MO Center= -9.6D-01, -9.3D-01, -6.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.672762 6 C s 369 -13.265904 12 C s
39 9.795152 2 C s 126 -9.734992 5 C s
68 -8.121239 3 C s 97 7.875025 4 C s
184 -6.797063 7 C s 340 5.232902 11 C s
40 4.661989 2 C px 311 -4.429635 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879258D+00
MO Center= -6.5D-01, 2.8D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.269210 12 C s 126 12.415242 5 C s
155 -12.439055 6 C s 39 -12.266123 2 C s
68 11.366446 3 C s 97 -9.370467 4 C s
157 -9.117887 6 C py 127 -6.208663 5 C px
186 -4.509016 7 C py 156 4.345011 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909716D+00
MO Center= -8.6D-01, 7.6D-01, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.354847 12 C s 155 16.871851 6 C s
39 9.717230 2 C s 68 -9.165842 3 C s
184 -8.790557 7 C s 370 -6.482642 12 C px
112 6.403356 4 C dxy 40 6.219257 2 C px
97 6.073869 4 C s 156 -5.999698 6 C px
Vector 371 Occ=0.000000D+00 E= 3.933330D+00
MO Center= -9.5D-01, -4.8D-02, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.159193 7 C s 39 10.620110 2 C s
170 -9.308382 6 C dxy 282 -9.039710 9 C s
384 -8.996662 12 C dxy 311 7.675750 10 C s
326 7.642539 10 C dxy 340 -7.136037 11 C s
155 -7.086040 6 C s 97 6.747711 4 C s
Vector 372 Occ=0.000000D+00 E= 3.955007D+00
MO Center= -1.1D+00, 2.3D+00, -5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.776999 14 H pz 408 -0.664745 14 H pz
415 0.646621 15 H pz 80 -0.553687 3 C dyz
86 0.548466 3 C dyz 418 -0.504464 15 H pz
109 -0.478638 4 C dyz 200 -0.442983 7 C dxz
173 0.365135 6 C dyz 84 -0.359428 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967684D+00
MO Center= -1.5D+00, -1.3D+00, -8.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.833231 6 C pz 445 0.814417 18 H pz
376 -0.699249 12 C pz 448 -0.666720 18 H pz
191 -0.637691 7 C pz 323 0.594813 10 C dyz
329 -0.482435 10 C dyz 455 0.466109 19 H pz
387 -0.434673 12 C dyz 435 0.428114 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998494D+00
MO Center= -6.3D-01, 1.8D+00, -4.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.700036 14 H pz 408 -0.660796 14 H pz
415 -0.624509 15 H pz 86 0.618611 3 C dyz
418 0.565635 15 H pz 115 -0.505281 4 C dyz
435 -0.506605 17 H pz 300 0.483976 9 C dyz
438 0.484023 17 H pz 80 -0.472348 3 C dyz
Vector 375 Occ=0.000000D+00 E= 4.000091D+00
MO Center= -8.0D-01, -8.7D-01, -5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.758008 17 H pz 356 0.722242 11 C dxz
438 -0.680211 17 H pz 455 -0.622485 19 H pz
350 -0.597702 11 C dxz 458 0.579181 19 H pz
300 -0.560419 9 C dyz 387 0.529538 12 C dyz
294 0.522444 9 C dyz 173 -0.469086 6 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006711D+00
MO Center= -1.2D+00, 1.4D+00, -6.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.043832 4 C s 68 5.988359 3 C s
112 5.125905 4 C dxy 410 -4.044644 15 H s
83 3.361025 3 C dxy 326 3.140549 10 C dxy
126 3.028111 5 C s 369 2.910341 12 C s
128 2.815735 5 C py 155 -2.802546 6 C s
Vector 377 Occ=0.000000D+00 E= 4.021447D+00
MO Center= -1.1D+00, -9.5D-01, -6.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.677646 10 C dyz 445 -0.646120 18 H pz
448 0.642096 18 H pz 356 -0.607940 11 C dxz
455 0.610616 19 H pz 458 -0.582677 19 H pz
142 0.521220 5 C dxz 323 -0.480068 10 C dyz
425 0.481659 16 H pz 435 0.466150 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041739D+00
MO Center= 1.5D-01, 9.4D-01, -1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.063738 6 C pz 425 -0.909481 16 H pz
376 -0.875504 12 C pz 428 0.855153 16 H pz
142 -0.783800 5 C dxz 136 0.645758 5 C dxz
129 -0.583323 5 C pz 191 -0.554359 7 C pz
455 0.505963 19 H pz 158 0.484132 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042033D+00
MO Center= -2.5D+00, 1.3D+00, -9.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.869559 2 C s 369 -5.039526 12 C s
97 3.685202 4 C s 282 -2.905796 9 C s
365 2.900285 12 C s 311 2.687083 10 C s
386 2.396943 12 C dyy 68 -2.359933 3 C s
54 2.253157 2 C dxy 371 -2.160944 12 C py
Vector 380 Occ=0.000000D+00 E= 4.045504D+00
MO Center= -8.5D-01, 1.4D-02, -5.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.948493 6 C s 340 5.745298 11 C s
184 -5.411230 7 C s 369 -5.399785 12 C s
311 -4.395993 10 C s 126 -3.872674 5 C s
39 3.771637 2 C s 140 3.768890 5 C dxx
97 3.474057 4 C s 420 -3.328988 16 H s
Vector 381 Occ=0.000000D+00 E= 4.066001D+00
MO Center= -8.5D-01, 3.7D-01, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.060475 6 C s 369 -6.174120 12 C s
126 -4.871709 5 C s 97 3.745280 4 C s
140 3.512461 5 C dxx 420 -3.453130 16 H s
370 -3.245629 12 C px 311 -2.947578 10 C s
39 2.652953 2 C s 156 -2.618366 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100401D+00
MO Center= -5.8D-01, 4.5D-01, -4.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.620811 5 C s 97 -7.215198 4 C s
39 -6.794238 2 C s 68 5.515771 3 C s
430 -4.453990 17 H s 122 -4.168051 5 C s
140 -4.114214 5 C dxx 157 -4.042090 6 C py
299 3.844547 9 C dyy 420 3.769353 16 H s
Vector 383 Occ=0.000000D+00 E= 4.122736D+00
MO Center= -8.5D-01, -1.8D-01, -5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.876206 11 C s 311 -5.571660 10 C s
371 4.171795 12 C py 354 -3.888529 11 C dxx
450 3.907703 19 H s 184 -3.828665 7 C s
40 -3.574566 2 C px 170 3.123469 6 C dxy
336 -2.961946 11 C s 10 -2.944409 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139300D+00
MO Center= -1.1D+00, 4.0D-01, -6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.667377 9 C s 311 -11.714075 10 C s
369 -10.394683 12 C s 155 9.260169 6 C s
184 -8.686678 7 C s 68 -8.307132 3 C s
340 7.394863 11 C s 97 5.658968 4 C s
39 5.235167 2 C s 307 4.452863 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165269D+00
MO Center= -1.3D+00, 5.1D-01, -6.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.438057 11 C s 282 6.978282 9 C s
68 6.825625 3 C s 311 -6.701165 10 C s
126 5.531317 5 C s 184 -5.405646 7 C s
39 -4.904233 2 C s 369 -4.606747 12 C s
386 4.019003 12 C dyy 97 -3.949222 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201705D+00
MO Center= -6.9D-01, 4.7D-01, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.144523 4 C s 68 -5.374414 3 C s
93 -5.221168 4 C s 311 5.180524 10 C s
126 -4.012512 5 C s 307 -4.009152 10 C s
114 -3.390872 4 C dyy 111 -3.265010 4 C dxx
410 3.061124 15 H s 64 2.908025 3 C s
Vector 387 Occ=0.000000D+00 E= 4.216695D+00
MO Center= -9.6D-01, 2.6D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.956358 10 C s 282 -5.545608 9 C s
340 -5.458052 11 C s 172 -3.316748 6 C dyy
184 3.325327 7 C s 157 2.971436 6 C py
297 2.733259 9 C dxy 83 -2.661546 3 C dxy
326 2.598200 10 C dxy 126 -2.549238 5 C s
Vector 388 Occ=0.000000D+00 E= 4.233194D+00
MO Center= -1.1D+00, 1.4D-02, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.426962 6 C s 68 -5.905307 3 C s
282 -5.856150 9 C s 126 -5.725101 5 C s
97 4.896662 4 C s 369 4.458642 12 C s
340 -3.893474 11 C s 170 -3.131943 6 C dxy
186 -3.000003 7 C py 420 2.937225 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261518D+00
MO Center= -7.8D-01, -2.5D-01, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.749388 7 C s 68 -5.822434 3 C s
282 -5.703306 9 C s 39 5.640006 2 C s
369 -4.649626 12 C s 354 3.733363 11 C dxx
40 3.524720 2 C px 450 -3.401486 19 H s
217 3.212933 8 Br px 140 3.143772 5 C dxx
Vector 390 Occ=0.000000D+00 E= 4.269826D+00
MO Center= -2.5D+00, 2.6D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.730103 10 C s 41 3.157160 2 C py
68 -2.970394 3 C s 315 -2.726060 10 C s
186 2.426742 7 C py 283 2.432365 9 C px
371 2.276057 12 C py 101 2.224595 4 C s
140 2.233215 5 C dxx 83 -2.003557 3 C dxy
Vector 391 Occ=0.000000D+00 E= 4.287679D+00
MO Center= -9.8D-01, 1.5D+00, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.753319 4 C s 369 -3.508589 12 C s
126 -3.199559 5 C s 184 3.124302 7 C s
450 -3.045476 19 H s 420 -2.857972 16 H s
122 2.697968 5 C s 155 -2.708656 6 C s
41 -2.680759 2 C py 127 2.692128 5 C px
Vector 392 Occ=0.000000D+00 E= 4.315416D+00
MO Center= -1.2D+00, 1.2D+00, -6.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.764696 6 C s 369 -4.205260 12 C s
97 4.121028 4 C s 283 -3.893541 9 C px
69 -3.854387 3 C px 311 -3.682245 10 C s
98 -3.600654 4 C px 312 -3.359134 10 C px
186 -2.988903 7 C py 340 2.764605 11 C s
Vector 393 Occ=0.000000D+00 E= 4.354079D+00
MO Center= -3.3D-01, 8.6D-01, -3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.371403 6 C s 128 5.852793 5 C py
369 5.415604 12 C s 98 -4.654268 4 C px
157 4.523534 6 C py 41 -4.244717 2 C py
69 -4.104569 3 C px 156 3.833998 6 C px
186 3.702301 7 C py 184 -3.604531 7 C s
Vector 394 Occ=0.000000D+00 E= 4.367881D+00
MO Center= -1.1D+00, 8.7D-01, -5.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.075575 5 C s 41 5.675393 2 C py
369 5.450943 12 C s 69 4.538935 3 C px
98 4.224917 4 C px 39 4.157656 2 C s
128 -4.037927 5 C py 68 -3.733365 3 C s
297 -3.472003 9 C dxy 386 3.396089 12 C dyy
Vector 395 Occ=0.000000D+00 E= 4.387371D+00
MO Center= -7.2D-01, -4.2D-01, -5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.248756 6 C px 370 8.676591 12 C px
186 -7.295855 7 C py 342 7.297047 11 C py
312 -5.924086 10 C px 39 5.697866 2 C s
340 -5.570944 11 C s 283 -5.449698 9 C px
311 4.012270 10 C s 128 3.894647 5 C py
Vector 396 Occ=0.000000D+00 E= 4.407851D+00
MO Center= -1.9D+00, -3.9D-01, -9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.134041 12 C px 156 7.950504 6 C px
342 5.748477 11 C py 155 -5.403632 6 C s
126 4.661256 5 C s 371 4.589036 12 C py
186 -4.331711 7 C py 157 -4.116765 6 C py
312 -3.908325 10 C px 283 -3.170937 9 C px
Vector 397 Occ=0.000000D+00 E= 4.420414D+00
MO Center= -1.8D-01, 2.4D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.478774 12 C px 156 8.121494 6 C px
41 -5.552153 2 C py 128 5.368682 5 C py
218 4.660759 8 Br py 198 4.550802 7 C dxx
217 -3.880827 8 Br px 186 -3.712298 7 C py
98 -3.629711 4 C px 70 -2.950021 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452863D+00
MO Center= -3.4D-01, 6.0D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.559862 7 C s 218 5.589604 8 Br py
420 4.806306 16 H s 140 -4.757574 5 C dxx
39 -4.277635 2 C s 410 -4.148013 15 H s
450 -4.109405 19 H s 217 4.028908 8 Br px
354 3.898862 11 C dxx 180 -3.690488 7 C s
Vector 399 Occ=0.000000D+00 E= 4.463978D+00
MO Center= 2.5D+00, -9.2D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.665273 8 Br pz 216 21.231925 8 Br pz
255 -14.238017 8 Br fxxz 260 -14.275854 8 Br fyyz
262 -14.289754 8 Br fzzz 265 -10.028237 8 Br fxxz
270 -9.991833 8 Br fyyz 272 -9.974255 8 Br fzzz
222 -9.246499 8 Br pz 225 4.001807 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587499D+00
MO Center= -3.8D-01, -4.7D-01, -3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.418475 8 Br py 215 7.749256 8 Br py
340 6.911174 11 C s 384 6.450636 12 C dxy
184 -6.276773 7 C s 170 6.056832 6 C dxy
217 -5.816991 8 Br px 357 -5.664776 11 C dyy
307 5.335232 10 C s 336 -5.272680 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606250D+00
MO Center= 1.4D+00, -6.0D-01, 2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.744994 8 Br py 215 18.692198 8 Br py
259 -12.317628 8 Br fyyy 261 -12.304032 8 Br fyzz
254 -12.200690 8 Br fxxy 271 -9.395012 8 Br fyzz
269 -9.339280 8 Br fyyy 264 -9.138169 8 Br fxxy
221 -8.453658 8 Br py 184 4.774045 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632375D+00
MO Center= -5.0D-01, 5.9D-01, -3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.324171 8 Br py 215 8.226688 8 Br py
126 7.324242 5 C s 97 -6.513570 4 C s
39 -5.814955 2 C s 259 -5.530225 8 Br fyyy
254 -5.468373 8 Br fxxy 261 -5.391997 8 Br fyzz
170 5.078097 6 C dxy 369 4.958602 12 C s
Vector 403 Occ=0.000000D+00 E= 4.640451D+00
MO Center= -5.2D-01, 1.3D-01, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.213082 8 Br py 215 7.109597 8 Br py
39 5.651673 2 C s 169 -5.156505 6 C dxx
151 -4.955069 6 C s 155 4.967635 6 C s
254 -4.730640 8 Br fxxy 383 4.748989 12 C dxx
261 -4.684699 8 Br fyzz 259 -4.654313 8 Br fyyy
Vector 404 Occ=0.000000D+00 E= 4.706622D+00
MO Center= -5.6D-01, 1.0D+00, -3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.498033 6 C s 68 -6.052281 3 C s
384 -5.796591 12 C dxy 170 -5.284424 6 C dxy
97 5.155794 4 C s 56 -5.101478 2 C dyy
83 4.976715 3 C dxy 151 -4.901990 6 C s
143 4.474306 5 C dyy 383 4.366508 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.736089D+00
MO Center= -8.3D-01, 3.6D-01, -5.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.664579 5 C s 170 3.409500 6 C dxy
68 3.384327 3 C s 209 -2.879270 8 Br s
218 2.821891 8 Br py 64 -2.336442 3 C s
56 2.322587 2 C dyy 143 -2.264262 5 C dyy
155 -2.140329 6 C s 39 -2.119953 2 C s
Vector 406 Occ=0.000000D+00 E= 4.808643D+00
MO Center= 1.3D-01, -8.5D-01, -2.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.487384 8 Br px 210 -9.982108 8 Br s
214 8.910056 8 Br px 282 8.627934 9 C s
369 -7.211536 12 C s 189 6.648704 7 C px
253 -6.165694 8 Br fxxx 258 -5.957965 8 Br fxzz
209 -5.827834 8 Br s 155 5.663933 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875597D+00
MO Center= -1.2D-01, 5.8D-01, -2.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.762327 8 Br px 214 9.568338 8 Br px
210 -8.452028 8 Br s 253 -6.502065 8 Br fxxx
258 -6.228046 8 Br fxzz 256 -6.165223 8 Br fxyy
209 -5.107407 8 Br s 268 -5.005487 8 Br fxzz
189 4.967903 7 C px 266 -4.716397 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924113D+00
MO Center= -3.3D-01, -1.8D-01, -3.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.241689 8 Br px 210 -4.460748 8 Br s
214 3.328883 8 Br px 209 -3.088320 8 Br s
189 2.872892 7 C px 155 2.576161 6 C s
253 -2.540478 8 Br fxxx 258 -2.299241 8 Br fxzz
256 -2.181221 8 Br fxyy 184 -2.124165 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032446D+00
MO Center= 1.2D-01, -5.8D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.965953 8 Br px 214 20.095036 8 Br px
258 -12.472630 8 Br fxzz 256 -12.393475 8 Br fxyy
253 -12.165631 8 Br fxxx 209 10.908827 8 Br s
266 -10.725990 8 Br fxyy 268 -10.722660 8 Br fxzz
263 -10.111337 8 Br fxxx 220 -9.503591 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.033039D+00
MO Center= -2.3D+00, 6.9D-01, -8.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.108416 8 Br px 214 12.018475 8 Br px
258 -7.458142 8 Br fxzz 256 -7.410703 8 Br fxyy
253 -7.278236 8 Br fxxx 209 6.545377 8 Br s
266 -6.417548 8 Br fxyy 268 -6.417839 8 Br fxzz
263 -6.048828 8 Br fxxx 220 -5.685173 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110199D+00
MO Center= -8.0D-01, 2.1D+00, -4.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.471115 8 Br px 214 4.052064 8 Br px
256 -2.615357 8 Br fxyy 189 2.555996 7 C px
258 -2.455122 8 Br fxzz 253 -2.414523 8 Br fxxx
155 2.394252 6 C s 112 2.380810 4 C dxy
210 -2.316358 8 Br s 370 -2.208780 12 C px
Vector 412 Occ=0.000000D+00 E= 5.142003D+00
MO Center= -7.6D-01, -6.6D-01, -5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.893064 8 Br px 214 10.302358 8 Br px
209 10.162213 8 Br s 258 -6.300896 8 Br fxzz
256 -6.238632 8 Br fxyy 253 -5.992644 8 Br fxxx
266 -5.742120 8 Br fxyy 268 -5.641103 8 Br fxzz
263 -5.584893 8 Br fxxx 220 -4.969939 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214466D+00
MO Center= 1.5D-01, 1.7D+00, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.932526 15 H s 140 -3.903343 5 C dxx
114 3.754072 4 C dyy 112 3.690482 4 C dxy
83 2.946241 3 C dxy 122 -2.862900 5 C s
93 2.673024 4 C s 420 2.520855 16 H s
157 2.485278 6 C py 369 -2.432619 12 C s
Vector 414 Occ=0.000000D+00 E= 5.225334D+00
MO Center= -1.1D+00, -5.1D-01, -6.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.588552 10 C dyy 217 3.566893 8 Br px
297 3.512171 9 C dxy 354 -3.512726 11 C dxx
430 3.092693 17 H s 307 2.948775 10 C s
440 -2.642969 18 H s 450 2.547723 19 H s
157 2.292093 6 C py 326 2.295357 10 C dxy
Vector 415 Occ=0.000000D+00 E= 5.229241D+00
MO Center= -7.1D-01, -5.6D-01, -5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.537166 8 Br px 209 6.704558 8 Br s
214 6.298705 8 Br px 184 3.723863 7 C s
256 -3.740989 8 Br fxyy 258 -3.706487 8 Br fxzz
440 -3.631590 18 H s 326 3.500427 10 C dxy
253 -3.467279 8 Br fxxx 266 -3.410517 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318524D+00
MO Center= -8.3D-01, 4.0D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.885244 12 C s 155 4.513350 6 C s
169 -4.192990 6 C dxx 383 4.130216 12 C dxx
152 3.103290 6 C px 54 -3.059529 2 C dxy
366 3.050490 12 C px 141 -2.934137 5 C dxy
172 2.914947 6 C dyy 282 2.900907 9 C s
Vector 417 Occ=0.000000D+00 E= 5.371332D+00
MO Center= -8.2D-01, 1.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.096728 6 C dxy 384 6.909953 12 C dxy
39 -4.996470 2 C s 126 4.347137 5 C s
184 -4.265244 7 C s 340 3.759153 11 C s
68 3.258832 3 C s 97 -3.105490 4 C s
182 2.821114 7 C py 338 -2.723666 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776926D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.347284 12 C py 369 4.696718 12 C s
39 -4.604887 2 C s 40 -4.502695 2 C px
340 4.361992 11 C s 68 3.779353 3 C s
384 3.375287 12 C dxy 155 -3.054356 6 C s
157 -2.966571 6 C py 170 2.625091 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.211690D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.172769 12 C px 155 -4.047875 6 C s
68 3.756447 3 C s 384 3.013136 12 C dxy
83 -2.917901 3 C dxy 56 2.697734 2 C dyy
369 2.607298 12 C s 156 2.590679 6 C px
41 -2.539415 2 C py 97 -2.266679 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880903D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.988238 1 O dyz 28 -1.216172 1 O dyz
57 0.545147 2 C dyz 84 0.286307 3 C dxz
398 0.258588 13 H pz 13 -0.246494 1 O pz
387 0.245360 12 C dyz 55 -0.198292 2 C dxz
86 0.162961 3 C dyz 385 -0.158577 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947185D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.001833 1 O dxz 26 -1.341808 1 O dxz
55 -0.785450 2 C dxz 13 -0.326849 1 O pz
385 0.308807 12 C dxz 387 0.302732 12 C dyz
86 -0.291612 3 C dyz 84 0.197681 3 C dxz
358 0.194261 11 C dyz 57 -0.169066 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279308D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.828316 1 O s 369 -3.262133 12 C s
54 2.789390 2 C dxy 12 2.355957 1 O py
390 -2.046723 13 H s 340 1.945875 11 C s
35 -1.841727 2 C s 386 1.835378 12 C dyy
365 1.637550 12 C s 155 1.480130 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400758D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.701856 1 O s 68 -4.495516 3 C s
155 4.036336 6 C s 40 3.835800 2 C px
369 -3.166577 12 C s 35 -2.729247 2 C s
39 2.430484 2 C s 64 2.364763 3 C s
97 2.357792 4 C s 370 -2.319417 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506582D+00
MO Center= -3.7D+00, 1.4D+00, -1.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.415102 3 C s 11 -2.559309 1 O px
40 -2.434793 2 C px 41 -2.226279 2 C py
390 -1.921688 13 H s 370 1.909230 12 C px
44 -1.873208 2 C px 53 1.825224 2 C dxx
155 -1.598185 6 C s 14 -1.570090 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569577D+00
MO Center= -8.5D-01, 1.6D-01, -5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.665304 8 Br s 365 2.614701 12 C s
151 2.573579 6 C s 278 2.543244 9 C s
336 2.491435 11 C s 64 2.386479 3 C s
307 2.313722 10 C s 122 2.203915 5 C s
93 2.000627 4 C s 39 1.928000 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623989D+00
MO Center= -8.6D-01, 5.1D-01, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.428551 3 C s 278 -3.080997 9 C s
93 3.064852 4 C s 307 -2.817699 10 C s
39 2.462637 2 C s 97 2.213343 4 C s
122 2.174226 5 C s 336 -2.077825 11 C s
68 2.005114 3 C s 184 -2.006733 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678319D+00
MO Center= -8.1D-01, 3.3D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.134945 2 C s 151 -2.892216 6 C s
184 -2.877581 7 C s 180 -2.732481 7 C s
35 2.677045 2 C s 122 -2.650169 5 C s
336 2.520057 11 C s 365 2.126878 12 C s
340 1.996441 11 C s 126 -1.821508 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734708D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.042958 12 C s 151 3.714547 6 C s
369 2.516334 12 C s 93 -2.453479 4 C s
278 -2.357391 9 C s 307 -2.330697 10 C s
155 2.103952 6 C s 64 -1.929835 3 C s
311 -1.872797 10 C s 382 -1.809292 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751916D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.834356 7 C s 122 -2.803177 5 C s
35 2.776965 2 C s 336 -2.750392 11 C s
39 2.117318 2 C s 184 2.062190 7 C s
278 2.042724 9 C s 97 -1.985464 4 C s
64 1.931092 3 C s 311 -1.869800 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911465D+00
MO Center= -8.9D-01, 5.3D-01, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.450818 2 C s 126 3.980482 5 C s
340 -3.676964 11 C s 184 -3.602362 7 C s
68 -3.161008 3 C s 122 2.727135 5 C s
282 2.625433 9 C s 35 2.492770 2 C s
336 -2.499366 11 C s 180 -2.056936 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926660D+00
MO Center= -8.3D-01, 2.7D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.604724 10 C s 369 5.254914 12 C s
155 -5.091372 6 C s 101 -4.000708 4 C s
311 -3.926760 10 C s 97 3.810800 4 C s
130 -3.667426 5 C s 282 3.476159 9 C s
68 -3.188528 3 C s 72 2.715713 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969272D+00
MO Center= -8.5D-01, 1.1D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.338398 7 C s 39 4.601332 2 C s
340 4.351904 11 C s 126 3.679123 5 C s
68 -3.332592 3 C s 282 -3.338865 9 C s
155 -3.224367 6 C s 369 -3.102204 12 C s
336 2.349746 11 C s 180 2.096748 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998622D+00
MO Center= -7.7D-01, 3.2D-01, -5.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.171832 4 C s 311 -5.183390 10 C s
282 4.924421 9 C s 68 4.712191 3 C s
126 3.082097 5 C s 184 -2.971589 7 C s
340 2.967356 11 C s 39 -2.742769 2 C s
93 -2.409931 4 C s 307 -2.318016 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112417D+00
MO Center= -7.6D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.083306 6 C s 369 -8.735439 12 C s
184 -6.564924 7 C s 126 -6.268769 5 C s
39 6.214956 2 C s 340 5.785867 11 C s
68 -5.624847 3 C s 97 5.471678 4 C s
311 -5.221522 10 C s 282 5.114741 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020113D+01
MO Center= 2.3D+00, -8.9D-01, 6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.430322 8 Br s 206 38.812294 8 Br s
209 33.619555 8 Br s 208 -20.117604 8 Br s
241 -18.053748 8 Br dxx 244 -17.196978 8 Br dyy
246 -17.110817 8 Br dzz 238 -13.465166 8 Br dyy
240 -13.500992 8 Br dzz 235 -13.005956 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781477D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.577922 1 O s 10 7.060488 1 O s
18 -3.331574 1 O dxx 23 -3.330119 1 O dzz
21 -3.307590 1 O dyy 39 2.995102 2 C s
14 -2.905861 1 O s 27 -2.845463 1 O dyy
24 -2.827707 1 O dxx 29 -2.835558 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454076D+01
MO Center= -8.6D-01, 1.7D-01, -5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.197081 7 C s 311 2.898936 10 C s
39 2.680720 2 C s 336 2.592907 11 C s
278 2.410286 9 C s 122 2.268648 5 C s
64 2.179324 3 C s 307 2.021805 10 C s
369 2.020653 12 C s 97 1.961522 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528713D+01
MO Center= -8.1D-01, 5.0D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.708720 4 C s 93 3.348563 4 C s
307 -3.068579 10 C s 311 -3.051577 10 C s
64 2.996342 3 C s 278 -2.868908 9 C s
89 -2.446854 4 C s 303 2.182991 10 C s
68 2.045489 3 C s 122 2.020027 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584634D+01
MO Center= -1.1D+00, 2.5D-01, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.452108 12 C s 282 5.361013 9 C s
39 -5.026833 2 C s 340 -4.208465 11 C s
315 4.056205 10 C s 97 3.983787 4 C s
278 2.885410 9 C s 101 -2.669960 4 C s
130 -2.667359 5 C s 155 -2.667593 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587831D+01
MO Center= -5.5D-01, 8.4D-01, -4.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.719963 5 C s 155 5.505132 6 C s
68 5.440900 3 C s 184 -5.082192 7 C s
39 -3.589158 2 C s 311 3.482777 10 C s
122 -3.058072 5 C s 101 2.867191 4 C s
315 -2.844376 10 C s 118 2.749017 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596385D+01
MO Center= -9.1D-01, 2.3D-01, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.764121 9 C s 68 4.553062 3 C s
311 -4.569805 10 C s 97 -3.784970 4 C s
64 3.079996 3 C s 278 2.912546 9 C s
307 -2.911814 10 C s 93 -2.513467 4 C s
60 -2.446287 3 C s 274 -2.344345 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618200D+01
MO Center= -1.2D+00, -3.8D-02, -6.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.232746 11 C s 97 3.883178 4 C s
126 -3.890581 5 C s 336 3.896188 11 C s
311 -3.827948 10 C s 315 3.838239 10 C s
332 -2.916633 11 C s 101 -2.562371 4 C s
122 -2.520694 5 C s 184 2.517019 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628634D+01
MO Center= -1.0D+00, 5.5D-01, -5.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.583853 7 C s 39 4.331004 2 C s
151 -4.001396 6 C s 35 3.733482 2 C s
365 3.352801 12 C s 282 2.977954 9 C s
31 -2.640574 2 C s 147 2.415509 6 C s
315 2.349354 10 C s 361 -2.164284 12 C s
Vector 444 Occ=0.000000D+00 E= 3.647990D+01
MO Center= -7.7D-01, 2.6D-01, -4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.445892 12 C s 151 4.368375 6 C s
147 -2.756942 6 C s 361 -2.726977 12 C s
369 2.417719 12 C s 278 -2.261345 9 C s
169 -2.185909 6 C dxx 155 2.063620 6 C s
93 -2.051307 4 C s 383 -1.978304 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666466D+01
MO Center= -1.7D-01, -1.3D-01, -2.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.813884 7 C s 371 3.772839 12 C py
157 -3.660814 6 C py 198 -3.517572 7 C dxx
176 -3.448910 7 C s 122 -3.413234 5 C s
184 3.244373 7 C s 170 2.993417 6 C dxy
336 -2.763359 11 C s 35 2.627699 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708672D+01
MO Center= -9.3D-01, 4.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.483092 2 C s 184 -5.363332 7 C s
369 -4.989107 12 C s 155 4.919950 6 C s
340 4.390837 11 C s 126 -3.690665 5 C s
282 3.436906 9 C s 35 3.299866 2 C s
68 -3.304185 3 C s 311 -3.269222 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777250D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.266770 1 O s 6 5.239513 1 O s
2 -4.393689 1 O s 39 3.352890 2 C s
14 -3.181639 1 O s 1 2.724620 1 O s
24 -2.654963 1 O dxx 27 -2.646997 1 O dyy
68 -2.657463 3 C s 29 -2.625349 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823202D+01
MO Center= 2.5D+00, -9.2D-01, 6.7D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.035848 8 Br s 229 -16.000768 8 Br dxx
232 -15.994969 8 Br dyy 234 -15.994719 8 Br dzz
205 15.446714 8 Br s 208 13.258417 8 Br s
207 5.780804 8 Br s 238 -4.162555 8 Br dyy
240 -4.164092 8 Br dzz 235 -4.125750 8 Br dxx
center of mass
--------------
x = 0.28912512 y = -0.08603937 z = -0.02996628
moments of inertia (a.u.)
------------------
1868.919202030149 1098.541884429672 -119.484814061970
1098.541884429672 3434.486981137757 31.437104573385
-119.484814061970 31.437104573385 5295.007674931161
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.798832 -0.498810 -0.498810 0.198787
1 0 1 0 0.603641 -1.191487 -1.191487 2.986615
1 0 0 1 -0.020522 2.194059 2.194059 -4.408641
2 2 0 0 -57.008622 -868.912949 -868.912949 1680.817276
2 1 1 0 -3.409271 258.707546 258.707546 -520.824364
2 1 0 1 0.221602 -29.102271 -29.102271 58.426144
2 0 2 0 -50.623822 -532.709102 -532.709102 1014.794382
2 0 1 1 -0.043544 7.159820 7.159820 -14.363184
2 0 0 2 -64.568676 -33.399160 -33.399160 2.229645
Line search:
step= 1.00 grad=-7.1D-06 hess=-3.1D-07 energy= -3034.885431 mode=negative
new step= 2.00 predicted energy= -3034.885439
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62413006 1.38848893 -0.14276443
2 C 6.0000 -2.26168783 1.50016512 -0.09460479
3 C 6.0000 -1.61783405 2.71228285 -0.06902334
4 C 6.0000 -0.21184114 2.75936723 -0.01999454
5 C 6.0000 0.53501181 1.61098378 0.00201480
6 C 6.0000 -0.10005738 0.34534212 -0.02411724
7 C 6.0000 0.59480205 -0.89420045 -0.00554494
8 Br 35.0000 2.51180916 -0.92234890 0.06514938
9 C 6.0000 -0.05617960 -2.09920448 -0.03630214
10 C 6.0000 -1.46336163 -2.13541946 -0.08699165
11 C 6.0000 -2.18761822 -0.97236249 -0.10537296
12 C 6.0000 -1.53039914 0.27895109 -0.07446455
13 H 1.0000 -4.01820755 2.26586474 -0.14128516
14 H 1.0000 -2.19092295 3.63129561 -0.08614143
15 H 1.0000 0.28069995 3.72182735 -0.00041308
16 H 1.0000 1.61133399 1.66108902 0.03993887
17 H 1.0000 0.50848328 -3.01922188 -0.02074910
18 H 1.0000 -1.96523928 -3.09270851 -0.11128626
19 H 1.0000 -3.26578486 -0.99442802 -0.14277133
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 902.8071592175
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1618583449 3.0894188383 -4.5561345420
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40687E-07
Largest S eigenvalue : 9.82763E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.90D-07 7.97D-07 1.84D-06 2.27D-06 3.30D-06 7.99D-06
8.38D-06 9.83D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 17432.9
Time prior to 1st pass: 17432.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8854302215 -3.94D+03 1.57D-05 2.39D-05 17611.2
d= 0,ls=0.0,diis 2 -3034.8854328622 -2.64D-06 2.53D-06 7.90D-07 17790.6
d= 0,ls=0.0,diis 3 -3034.8854327403 1.22D-07 1.60D-06 1.90D-06 17969.3
Total DFT energy = -3034.885432740269
One electron energy = -6000.273070697600
Coulomb energy = 2219.477952844943
Exchange-Corr. energy = -156.897474105145
Nuclear repulsion energy = 902.807159217533
Numeric. integr. density = 110.000010919282
Total iterative time = 536.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828846D+02
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251642D+01
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051406 8 Br s
209 -0.047517 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025845 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633370D+01
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998887 8 Br px 212 -0.044670 8 Br py
213 0.036993 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633026D+01
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999434 8 Br pz 211 -0.037286 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633009D+01
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999235 8 Br py 211 0.044391 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917644D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040210 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025489D+01
MO Center= -2.3D+00, 1.5D+00, -9.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452608 2 C s
39 0.045934 2 C s 35 0.039286 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023910D+01
MO Center= 5.9D-01, -8.9D-01, -5.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452530 7 C s
184 0.044281 7 C s 180 0.036527 7 C s
198 -0.029234 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020704D+01
MO Center= -1.0D-01, 3.5D-01, -2.4D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564806 6 C s 147 0.452107 6 C s
151 0.043532 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020126D+01
MO Center= -1.5D+00, 2.8D-01, -7.4D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564733 12 C s 361 0.452043 12 C s
365 0.042915 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019331D+01
MO Center= -6.2D-02, -2.1D+00, -3.6D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564035 9 C s 274 0.451818 9 C s
282 0.041469 9 C s 278 0.039644 9 C s
302 0.035352 10 C s 303 0.028412 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019034D+01
MO Center= -2.2D-01, 2.8D+00, -2.0D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562254 4 C s 89 0.450471 4 C s
59 0.054129 3 C s 97 0.047266 4 C s
60 0.043453 3 C s 93 0.036408 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018926D+01
MO Center= -1.5D+00, -2.1D+00, -8.7D-02, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555797 10 C s 303 0.445289 10 C s
331 0.096127 11 C s 332 0.077084 11 C s
311 0.050871 10 C s 307 0.036227 10 C s
273 -0.035189 9 C s 274 -0.028078 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018765D+01
MO Center= -1.6D+00, 2.7D+00, -6.9D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562515 3 C s 60 0.450547 3 C s
88 -0.054176 4 C s 89 -0.043316 4 C s
68 0.041817 3 C s 64 0.040740 3 C s
155 0.027078 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018723D+01
MO Center= -2.2D+00, -1.0D+00, -1.0D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556812 11 C s 332 0.445931 11 C s
302 -0.096175 10 C s 303 -0.076956 10 C s
336 0.041008 11 C s 340 0.035476 11 C s
184 0.028234 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017995D+01
MO Center= 5.3D-01, 1.6D+00, 2.0D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564857 5 C s 118 0.452345 5 C s
122 0.043167 5 C s 126 0.031183 5 C s
184 0.030260 7 C s 39 0.029602 2 C s
157 0.028630 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701163D+00
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943134 8 Br s 208 0.063574 8 Br s
209 -0.025647 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530010D+00
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.029116 8 Br px 217 0.108345 8 Br px
210 -0.053084 8 Br s 189 0.044475 7 C px
215 -0.044249 8 Br py 256 -0.038468 8 Br fxyy
258 -0.038549 8 Br fxzz 216 0.038058 8 Br pz
253 -0.036285 8 Br fxxx 223 0.033990 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518874D+00
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006780 8 Br pz 219 0.065275 8 Br pz
214 -0.037515 8 Br px 222 0.035994 8 Br pz
Vector 20 Occ=2.000000D+00 E=-6.518470D+00
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013286 8 Br py 218 0.077409 8 Br py
214 0.043310 8 Br px 221 0.032169 8 Br py
259 -0.028190 8 Br fyyy 261 -0.028148 8 Br fyzz
254 -0.026711 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.644979D+00
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.961845 8 Br dxx 234 -0.494713 8 Br dzz
232 -0.467568 8 Br dyy 230 -0.114209 8 Br dxy
231 0.107838 8 Br dxz 235 0.082788 8 Br dxx
240 -0.044941 8 Br dzz 238 -0.042624 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641814D+00
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.668433 8 Br dxz 237 0.144239 8 Br dxz
233 -0.071862 8 Br dyz 229 -0.062200 8 Br dxx
234 0.061754 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.641514D+00
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.667830 8 Br dxy 236 0.144629 8 Br dxy
232 -0.069158 8 Br dyy 229 0.066146 8 Br dxx
233 0.061202 8 Br dyz
Vector 24 Occ=2.000000D+00 E=-2.632602D+00
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.843665 8 Br dyy 234 -0.828658 8 Br dzz
230 0.073866 8 Br dxy 238 0.072136 8 Br dyy
240 -0.070693 8 Br dzz 231 0.059800 8 Br dxz
Vector 25 Occ=2.000000D+00 E=-2.632600D+00
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.672582 8 Br dyz 239 0.142696 8 Br dyz
231 0.071690 8 Br dxz 230 -0.061358 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.082139D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506291 1 O s 10 0.357756 1 O s
2 -0.172267 1 O s 35 0.138955 2 C s
39 0.126060 2 C s 1 -0.111641 1 O s
155 0.101535 6 C s 40 0.088198 2 C px
389 0.088389 13 H s 68 -0.083156 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951499D-01
MO Center= -5.4D-01, -4.3D-02, -4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236356 6 C s 365 0.205622 12 C s
180 0.199670 7 C s 278 0.154028 9 C s
336 0.141065 11 C s 122 0.133762 5 C s
307 0.130922 10 C s 207 0.114411 8 Br s
35 0.103333 2 C s 93 0.103712 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438665D-01
MO Center= -4.9D-01, 6.3D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210130 4 C s 64 0.208343 3 C s
278 -0.183528 9 C s 180 -0.177201 7 C s
207 -0.170941 8 Br s 35 0.164342 2 C s
122 0.146716 5 C s 307 -0.134353 10 C s
209 -0.122313 8 Br s 68 0.087748 3 C s
Vector 29 Occ=2.000000D+00 E=-8.141382D-01
MO Center= 1.0D-01, -6.4D-01, -2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360141 8 Br s 209 0.259398 8 Br s
336 -0.229195 11 C s 307 -0.176221 10 C s
365 -0.161303 12 C s 180 0.148597 7 C s
208 0.135144 8 Br s 122 0.125267 5 C s
340 -0.085995 11 C s 332 0.085114 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625453D-01
MO Center= -8.4D-01, 2.0D-01, -5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.226909 12 C s 278 -0.221995 9 C s
93 -0.205213 4 C s 307 -0.202473 10 C s
64 -0.182158 3 C s 151 0.161463 6 C s
207 0.102695 8 Br s 282 -0.085108 9 C s
361 -0.084173 12 C s 68 -0.082378 3 C s
Vector 31 Occ=2.000000D+00 E=-7.601448D-01
MO Center= -1.4D-01, 7.7D-01, -2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.322046 8 Br s 35 0.225661 2 C s
122 -0.220639 5 C s 209 0.221059 8 Br s
151 -0.210604 6 C s 64 0.174548 3 C s
208 0.126636 8 Br s 6 -0.104319 1 O s
126 -0.085253 5 C s 118 0.081639 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223235D-01
MO Center= -3.9D-01, -2.2D-01, -3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265739 8 Br s 336 0.232121 11 C s
209 0.190125 8 Br s 180 -0.178241 7 C s
278 -0.168498 9 C s 122 0.157167 5 C s
35 -0.145770 2 C s 93 0.138513 4 C s
307 0.130771 10 C s 208 0.104832 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.528056D-01
MO Center= -1.3D+00, 7.6D-01, -6.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211492 3 C s 278 -0.187481 9 C s
122 -0.157952 5 C s 35 -0.146727 2 C s
68 0.125656 3 C s 151 0.119240 6 C s
7 -0.113578 1 O px 37 0.111332 2 C py
336 0.109027 11 C s 8 0.094502 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359325D-01
MO Center= -8.3D-01, 3.5D-01, -5.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233205 4 C s 307 -0.230731 10 C s
35 -0.122047 2 C s 180 0.116767 7 C s
151 -0.114518 6 C s 365 0.114078 12 C s
122 -0.108504 5 C s 338 0.096826 11 C py
124 0.095144 5 C py 336 0.091342 11 C s
Vector 35 Occ=2.000000D+00 E=-6.060570D-01
MO Center= -1.4D+00, 3.7D-01, -6.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184061 7 C s 365 -0.182454 12 C s
7 0.171109 1 O px 207 -0.137460 8 Br s
152 0.134814 6 C px 336 0.132224 11 C s
11 0.127902 1 O px 3 0.117146 1 O px
36 -0.110259 2 C px 278 -0.096887 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593564D-01
MO Center= -1.2D+00, 5.3D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162914 11 C s 122 0.148401 5 C s
307 -0.137246 10 C s 93 -0.127447 4 C s
7 -0.120556 1 O px 8 0.110406 1 O py
182 -0.109580 7 C py 151 -0.107193 6 C s
279 0.105100 9 C px 390 0.093462 13 H s
Vector 37 Occ=2.000000D+00 E=-5.262115D-01
MO Center= -1.1D+00, 1.9D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123048 11 C px 65 0.117231 3 C px
367 0.114057 12 C py 450 0.101832 19 H s
94 -0.101142 4 C px 308 -0.098345 10 C px
180 0.097337 7 C s 207 -0.089830 8 Br s
420 -0.089896 16 H s 333 -0.089185 11 C px
Vector 38 Occ=2.000000D+00 E=-5.201076D-01
MO Center= -9.3D-01, 5.7D-01, -5.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153627 3 C py 280 -0.135649 9 C py
400 0.133962 14 H s 35 -0.127658 2 C s
124 -0.120861 5 C py 180 -0.119525 7 C s
430 0.111215 17 H s 62 0.110266 3 C py
338 0.110604 11 C py 64 0.107730 3 C s
Vector 39 Occ=2.000000D+00 E=-4.924615D-01
MO Center= -7.6D-01, 7.1D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140318 5 C px 7 -0.119194 1 O px
36 0.112952 2 C px 153 -0.113188 6 C py
309 -0.106064 10 C py 95 0.100980 4 C py
119 0.100868 5 C px 182 0.101172 7 C py
420 0.098484 16 H s 366 -0.096649 12 C px
Vector 40 Occ=2.000000D+00 E=-4.688834D-01
MO Center= -1.1D+00, 1.1D-01, -6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140079 9 C px 308 -0.134845 10 C px
366 0.133018 12 C px 94 0.125834 4 C px
152 -0.125408 6 C px 65 -0.105285 3 C px
7 0.104300 1 O px 275 0.097956 9 C px
304 -0.093849 10 C px 430 0.094226 17 H s
Vector 41 Occ=2.000000D+00 E=-4.485115D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156293 7 C py 66 -0.139646 3 C py
280 -0.139166 9 C py 367 -0.121485 12 C py
37 0.116348 2 C py 338 0.113062 11 C py
178 0.111707 7 C py 400 -0.110089 14 H s
62 -0.098941 3 C py 276 -0.098553 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360444D-01
MO Center= -2.1D+00, 1.1D+00, -9.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239766 1 O pz 13 0.209398 1 O pz
38 0.195055 2 C pz 5 0.163892 1 O pz
368 0.135964 12 C pz 34 0.126724 2 C pz
42 0.107837 2 C pz 67 0.101776 3 C pz
154 0.100974 6 C pz 364 0.086058 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.283494D-01
MO Center= -5.5D-01, -5.0D-01, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191906 11 C px 181 0.174830 7 C px
220 -0.172235 8 Br px 217 -0.157134 8 Br px
450 -0.137209 19 H s 333 0.133339 11 C px
177 0.115945 7 C px 449 -0.115311 19 H s
184 0.106097 7 C s 207 -0.104544 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.218832D-01
MO Center= -8.9D-01, 8.1D-01, -5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196285 4 C py 309 0.160195 10 C py
124 -0.154649 5 C py 91 0.138376 4 C py
410 0.121710 15 H s 99 0.118812 4 C py
305 0.112394 10 C py 120 -0.110818 5 C py
338 -0.107193 11 C py 409 0.107388 15 H s
Vector 45 Occ=2.000000D+00 E=-4.066393D-01
MO Center= -1.3D+00, 3.2D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181679 1 O py 10 -0.161548 1 O s
12 0.143864 1 O py 123 -0.140915 5 C px
4 0.127637 1 O py 6 -0.124163 1 O s
280 0.120134 9 C py 430 -0.112963 17 H s
420 -0.100510 16 H s 119 -0.099428 5 C px
Vector 46 Occ=2.000000D+00 E=-3.927987D-01
MO Center= -9.7D-01, -1.0D-01, -5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220080 1 O pz 13 0.194244 1 O pz
183 -0.175817 7 C pz 5 0.150382 1 O pz
154 -0.142466 6 C pz 281 -0.132457 9 C pz
179 -0.112605 7 C pz 187 -0.112034 7 C pz
219 -0.101632 8 Br pz 310 -0.098454 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.876428D-01
MO Center= -8.0D-01, 7.4D-01, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.171927 4 C px 65 0.165975 3 C px
8 0.142989 1 O py 12 0.119488 1 O py
90 -0.119243 4 C px 61 0.117429 3 C px
123 0.114596 5 C px 220 0.113544 8 Br px
181 -0.108324 7 C px 7 0.106956 1 O px
Vector 48 Occ=2.000000D+00 E=-3.597006D-01
MO Center= -7.9D-01, 3.0D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167417 2 C py 41 0.126982 2 C py
153 0.124935 6 C py 182 -0.123037 7 C py
338 0.123505 11 C py 367 -0.121658 12 C py
95 0.119639 4 C py 33 0.116023 2 C py
66 -0.113495 3 C py 124 -0.113213 5 C py
Vector 49 Occ=2.000000D+00 E=-3.509543D-01
MO Center= -5.5D-01, -2.3D-02, -4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150492 6 C px 366 -0.137577 12 C px
220 0.136845 8 Br px 337 0.126145 11 C px
217 0.123429 8 Br px 279 0.107803 9 C px
148 0.106641 6 C px 308 -0.105161 10 C px
450 -0.102957 19 H s 362 -0.096729 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392428D-01
MO Center= -7.6D-01, 1.1D+00, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192180 4 C pz 9 -0.167152 1 O pz
125 0.163183 5 C pz 13 -0.153779 1 O pz
67 0.141361 3 C pz 100 0.140075 4 C pz
92 0.124906 4 C pz 129 0.116401 5 C pz
281 -0.115394 9 C pz 5 -0.114618 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.215164D-01
MO Center= 3.0D-01, -8.1D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297145 8 Br pz 222 0.228297 8 Br pz
339 -0.172524 11 C pz 225 0.167794 8 Br pz
310 -0.137678 10 C pz 343 -0.128496 11 C pz
368 -0.121485 12 C pz 335 -0.113099 11 C pz
314 -0.104383 10 C pz 183 0.103660 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927041D-01
MO Center= 2.3D+00, -8.7D-01, 5.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417239 8 Br py 221 0.342522 8 Br py
224 0.269851 8 Br py 215 -0.094974 8 Br py
186 -0.076188 7 C py 199 0.061065 7 C dxy
264 0.060546 8 Br fxxy 123 -0.058453 5 C px
279 0.058592 9 C px 269 0.058295 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.662377D-01
MO Center= -5.7D-02, 2.8D-01, -2.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.255815 8 Br pz 222 0.195516 8 Br pz
225 0.176666 8 Br pz 154 -0.173396 6 C pz
67 0.151552 3 C pz 9 -0.142806 1 O pz
13 -0.135624 1 O pz 158 -0.129566 6 C pz
71 0.125392 3 C pz 183 -0.114738 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639893D-01
MO Center= -6.9D-01, -2.9D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.209216 12 C pz 281 0.192999 9 C pz
372 -0.163461 12 C pz 285 0.161299 9 C pz
96 0.148985 4 C pz 310 0.136468 10 C pz
364 -0.136596 12 C pz 277 0.127609 9 C pz
154 -0.125944 6 C pz 100 0.121859 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.199394D-01
MO Center= -8.0D-01, 5.7D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180625 5 C pz 129 0.166785 5 C pz
38 -0.163755 2 C pz 183 -0.153578 7 C pz
42 -0.149950 2 C pz 339 0.140999 11 C pz
13 0.139216 1 O pz 9 0.137494 1 O pz
67 -0.133455 3 C pz 71 -0.129208 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.744285D-02
MO Center= -8.1D-01, 4.0D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339821 7 C pz 347 0.310512 11 C pz
187 0.262268 7 C pz 343 0.246709 11 C pz
42 -0.243497 2 C pz 289 -0.209738 9 C pz
183 0.202396 7 C pz 129 -0.193821 5 C pz
339 0.188230 11 C pz 133 -0.186678 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.470880D-02
MO Center= -8.2D-01, 3.3D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418663 12 C pz 162 -0.379145 6 C pz
104 0.355539 4 C pz 75 -0.344829 3 C pz
318 -0.317971 10 C pz 289 0.295586 9 C pz
100 0.255761 4 C pz 314 -0.252819 10 C pz
158 -0.249210 6 C pz 372 0.243734 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.004889D-02
MO Center= -2.8D+00, 2.0D+00, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.669268 14 H s 74 -1.120893 3 C py
392 1.001959 13 H s 452 0.765631 19 H s
44 0.732766 2 C px 159 -0.701101 6 C s
160 0.702161 6 C px 374 -0.621848 12 C px
344 -0.605897 11 C s 43 -0.575933 2 C s
Vector 59 Occ=0.000000D+00 E=-1.380931D-02
MO Center= 1.2D+00, 1.4D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.719936 8 Br s 402 -1.113389 14 H s
189 -1.104241 7 C px 226 -0.844563 8 Br px
422 -0.787833 16 H s 161 0.743265 6 C py
74 0.686375 3 C py 188 -0.663152 7 C s
375 0.602744 12 C py 442 0.599937 18 H s
Vector 60 Occ=0.000000D+00 E=-1.084116D-04
MO Center= -1.3D-01, -2.0D+00, -3.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.548848 7 C px 210 -3.051486 8 Br s
315 -2.476436 10 C s 442 2.392372 18 H s
432 2.164763 17 H s 287 -2.037241 9 C px
317 1.712588 10 C py 422 1.663096 16 H s
72 -1.494783 3 C s 188 1.303278 7 C s
Vector 61 Occ=0.000000D+00 E= 4.102154D-03
MO Center= -9.2D-01, 2.6D+00, -4.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.069548 15 H s 103 -1.885132 4 C py
402 1.468880 14 H s 452 -1.362092 19 H s
44 -1.318812 2 C px 375 -1.312073 12 C py
102 -1.303654 4 C px 442 -1.233400 18 H s
392 -1.005581 13 H s 161 -0.935465 6 C py
Vector 62 Occ=0.000000D+00 E= 1.585864D-02
MO Center= -6.6D-01, 5.7D-01, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.755221 6 C pz 133 0.749947 5 C pz
191 0.637736 7 C pz 46 0.360988 2 C pz
42 0.345077 2 C pz 347 0.340128 11 C pz
104 -0.325395 4 C pz 289 -0.312797 9 C pz
129 0.281679 5 C pz 158 -0.250489 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.118659D-02
MO Center= -7.3D-01, -1.6D+00, -5.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.830849 17 H s 288 2.867415 9 C py
442 -2.724956 18 H s 210 -2.435051 8 Br s
287 -2.312221 9 C px 452 -2.241133 19 H s
412 -2.121820 15 H s 317 -2.096281 10 C py
189 2.075633 7 C px 101 1.925697 4 C s
Vector 64 Occ=0.000000D+00 E= 2.428530D-02
MO Center= -6.2D-01, 9.2D-01, -3.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.744901 16 H s 402 -3.688590 14 H s
131 -3.395955 5 C px 345 3.329853 11 C px
452 3.266611 19 H s 374 -2.281532 12 C px
74 2.182056 3 C py 442 -1.873553 18 H s
73 -1.860558 3 C px 432 -1.846124 17 H s
Vector 65 Occ=0.000000D+00 E= 4.062313D-02
MO Center= -5.8D-01, 1.1D+00, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.649574 14 H s 74 -2.665524 3 C py
101 2.385708 4 C s 210 2.279621 8 Br s
412 -1.852144 15 H s 392 -1.757301 13 H s
345 1.408318 11 C px 442 -1.410640 18 H s
44 -1.376665 2 C px 130 1.330298 5 C s
Vector 66 Occ=0.000000D+00 E= 4.233186D-02
MO Center= 2.4D-01, -2.9D-01, 4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.694367 12 C pz 162 -1.348095 6 C pz
191 1.215058 7 C pz 347 -1.086317 11 C pz
228 -0.999613 8 Br pz 46 -0.880870 2 C pz
289 -0.884825 9 C pz 219 0.525055 8 Br pz
225 0.465637 8 Br pz 318 0.422484 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.839588D-02
MO Center= -4.5D-01, -1.2D+00, -4.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.926258 19 H s 210 4.729755 8 Br s
442 4.421772 18 H s 189 -3.278230 7 C px
345 -3.221548 11 C px 130 -3.139195 5 C s
317 3.053611 10 C py 422 3.048800 16 H s
131 -2.897189 5 C px 315 2.687892 10 C s
Vector 68 Occ=0.000000D+00 E= 5.184952D-02
MO Center= 5.1D-01, 7.5D-01, 5.9D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.257972 15 H s 210 4.752396 8 Br s
402 -4.389936 14 H s 189 -4.282658 7 C px
432 3.853555 17 H s 103 -3.653097 4 C py
422 -3.491733 16 H s 442 -2.550835 18 H s
74 2.528413 3 C py 131 2.046809 5 C px
Vector 69 Occ=0.000000D+00 E= 6.321439D-02
MO Center= -1.0D-01, 6.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.709233 12 C pz 228 1.240865 8 Br pz
347 -1.233502 11 C pz 46 -0.942573 2 C pz
75 -0.807278 3 C pz 318 0.746800 10 C pz
191 -0.724438 7 C pz 104 0.547847 4 C pz
219 -0.485015 8 Br pz 225 -0.471685 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.656686D-02
MO Center= -6.9D-01, 1.4D-01, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.432514 10 C pz 104 1.411283 4 C pz
289 -1.321515 9 C pz 191 1.307135 7 C pz
46 1.202513 2 C pz 75 -1.163258 3 C pz
376 -0.496780 12 C pz 228 -0.449789 8 Br pz
162 -0.423861 6 C pz 133 -0.335612 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.913294D-02
MO Center= -7.6D-01, 4.1D-01, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.257290 6 C pz 376 -4.056583 12 C pz
191 -2.677016 7 C pz 46 2.548309 2 C pz
133 -1.850267 5 C pz 347 1.676497 11 C pz
75 -1.661105 3 C pz 289 1.582175 9 C pz
104 0.441308 4 C pz 225 0.413970 8 Br pz
Vector 72 Occ=0.000000D+00 E= 7.315901D-02
MO Center= -1.9D-02, 3.3D-01, -2.7D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.278994 8 Br s 189 -5.760556 7 C px
44 4.281015 2 C px 188 -4.253582 7 C s
102 3.361638 4 C px 412 -3.012058 15 H s
373 -2.933389 12 C s 315 2.913120 10 C s
226 -2.755478 8 Br px 130 -2.626033 5 C s
Vector 73 Occ=0.000000D+00 E= 7.830052D-02
MO Center= 9.5D-02, -2.3D-01, -1.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.017100 10 C s 189 4.977491 7 C px
442 4.542866 18 H s 402 -4.019751 14 H s
317 3.777632 10 C py 412 3.714335 15 H s
188 3.473089 7 C s 287 -3.354197 9 C px
74 2.882158 3 C py 130 2.772489 5 C s
Vector 74 Occ=0.000000D+00 E= 8.638085D-02
MO Center= -4.6D-01, 6.6D-01, -2.9D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.312358 10 C s 210 -6.569532 8 Br s
101 -6.494393 4 C s 189 5.896934 7 C px
73 5.020638 3 C px 344 4.338001 11 C s
130 -4.069766 5 C s 422 -3.763801 16 H s
316 2.413091 10 C px 72 2.275743 3 C s
Vector 75 Occ=0.000000D+00 E= 9.057249D-02
MO Center= -2.0D+00, 1.6D+00, -7.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.516142 7 C px 160 -5.442742 6 C px
44 -5.378369 2 C px 374 4.916729 12 C px
210 -4.807414 8 Br s 402 -4.277343 14 H s
74 4.163359 3 C py 161 3.626805 6 C py
422 -3.249392 16 H s 344 3.110898 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003810D-01
MO Center= 2.7D-01, -1.7D-01, -1.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.907153 10 C s 210 -7.944414 8 Br s
130 -7.048614 5 C s 101 -6.469352 4 C s
102 5.003621 4 C px 422 4.824927 16 H s
412 -4.189142 15 H s 344 4.151092 11 C s
373 -3.929205 12 C s 72 3.656050 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041365D-01
MO Center= -3.5D-01, -8.0D-01, -4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.872536 12 C pz 162 3.578974 6 C pz
46 2.837452 2 C pz 347 2.077007 11 C pz
133 -2.062811 5 C pz 191 -1.549953 7 C pz
75 -1.536231 3 C pz 228 1.099153 8 Br pz
318 -1.088942 10 C pz 104 0.930662 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089492D-01
MO Center= -8.9D-01, 4.0D+00, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.561404 15 H s 402 5.747812 14 H s
103 -5.456636 4 C py 74 -4.266805 3 C py
375 -4.072004 12 C py 161 -3.756080 6 C py
102 -3.447922 4 C px 315 -3.183135 10 C s
72 -3.008174 3 C s 44 -2.981200 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111347D-01
MO Center= -1.5D+00, -3.1D+00, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.588064 10 C s 189 8.840655 7 C px
317 7.133132 10 C py 442 7.068747 18 H s
287 -6.869665 9 C px 210 -6.001346 8 Br s
72 -5.217176 3 C s 432 4.827882 17 H s
344 -4.136930 11 C s 346 -3.489517 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114721D-01
MO Center= -2.0D-01, 7.7D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.353870 6 C pz 191 -2.293177 7 C pz
133 -1.975257 5 C pz 289 1.721263 9 C pz
376 -1.382709 12 C pz 75 1.174311 3 C pz
315 -1.138415 10 C s 189 0.864833 7 C px
287 -0.800594 9 C px 318 -0.700841 10 C pz
Vector 81 Occ=0.000000D+00 E= 1.155762D-01
MO Center= -2.7D-01, 9.9D-02, -2.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.131107 10 C s 101 -14.432185 4 C s
130 -11.289340 5 C s 73 11.167315 3 C px
287 9.192459 9 C px 72 9.006479 3 C s
344 8.052039 11 C s 210 7.812810 8 Br s
188 -7.754407 7 C s 373 -6.969175 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245310D-01
MO Center= -7.5D-01, 2.4D-01, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.895480 12 C pz 104 1.764786 4 C pz
347 1.492657 11 C pz 191 -1.293107 7 C pz
133 -0.785796 5 C pz 75 -0.683839 3 C pz
162 0.671940 6 C pz 228 0.480870 8 Br pz
318 0.340852 10 C pz 100 -0.300910 4 C pz
Vector 83 Occ=0.000000D+00 E= 1.302305D-01
MO Center= -1.6D+00, -1.6D+00, -8.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.141866 17 H s 288 9.308242 9 C py
345 -9.185539 11 C px 452 -8.789969 19 H s
103 5.184974 4 C py 161 4.868799 6 C py
287 -4.337987 9 C px 131 4.069475 5 C px
412 -3.532810 15 H s 130 3.508339 5 C s
Vector 84 Occ=0.000000D+00 E= 1.323318D-01
MO Center= -6.4D-01, 4.7D-01, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.623691 4 C pz 75 -3.092683 3 C pz
318 -3.084410 10 C pz 162 3.042566 6 C pz
133 -2.902803 5 C pz 289 2.384836 9 C pz
376 -2.222346 12 C pz 347 2.168340 11 C pz
46 1.805666 2 C pz 191 -1.521112 7 C pz
Vector 85 Occ=0.000000D+00 E= 1.348309D-01
MO Center= -7.7D-01, -1.0D+00, -5.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.585969 7 C px 345 -5.590946 11 C px
210 -5.454656 8 Br s 374 5.332160 12 C px
160 -4.806042 6 C px 316 4.752201 10 C px
344 4.672957 11 C s 44 -4.319697 2 C px
287 -4.022775 9 C px 402 3.893304 14 H s
Vector 86 Occ=0.000000D+00 E= 1.370539D-01
MO Center= 1.3D-01, 2.2D+00, -7.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.268847 16 H s 74 8.037992 3 C py
402 -7.432891 14 H s 131 -6.739173 5 C px
189 -5.435357 7 C px 130 -4.643053 5 C s
374 -4.585187 12 C px 103 -3.998978 4 C py
210 3.776733 8 Br s 45 -3.391644 2 C py
Vector 87 Occ=0.000000D+00 E= 1.506176D-01
MO Center= -1.2D+00, 4.8D-01, -7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.611160 2 C pz 376 -4.514932 12 C pz
75 -2.984736 3 C pz 289 2.533492 9 C pz
191 -1.931590 7 C pz 162 1.286874 6 C pz
318 -1.153357 10 C pz 133 1.050572 5 C pz
347 0.799509 11 C pz 104 0.603883 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.518457D-01
MO Center= -1.1D+00, 1.2D+00, -6.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.873211 8 Br s 44 4.188701 2 C px
432 4.096146 17 H s 412 3.264105 15 H s
73 -3.242199 3 C px 422 -2.949246 16 H s
402 -2.779088 14 H s 374 -2.412322 12 C px
288 2.242726 9 C py 103 -2.215300 4 C py
Vector 89 Occ=0.000000D+00 E= 1.535422D-01
MO Center= 1.3D-01, 1.3D+00, 7.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.629450 10 C s 412 -6.552408 15 H s
130 -5.799529 5 C s 422 5.814169 16 H s
103 5.225469 4 C py 131 -5.049149 5 C px
102 4.749684 4 C px 344 3.704211 11 C s
101 -3.320049 4 C s 72 3.144313 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589285D-01
MO Center= -9.6D-01, -8.7D-01, -6.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.295149 5 C s 315 -10.189198 10 C s
442 -9.974109 18 H s 317 -9.198895 10 C py
101 9.121137 4 C s 432 7.731110 17 H s
422 -7.626764 16 H s 102 -7.528666 4 C px
287 -7.447343 9 C px 452 6.476002 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698011D-01
MO Center= -6.6D-01, 1.2D+00, -3.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.081181 4 C s 422 10.613538 16 H s
103 9.310753 4 C py 131 -8.808046 5 C px
412 -8.431275 15 H s 315 -7.960440 10 C s
345 7.537691 11 C px 74 -7.410683 3 C py
72 -7.363249 3 C s 344 -6.615700 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738942D-01
MO Center= -8.9D-01, -5.1D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.123023 11 C pz 376 -3.650457 12 C pz
191 3.026474 7 C pz 318 -2.623975 10 C pz
75 1.389097 3 C pz 228 -0.728733 8 Br pz
210 0.647669 8 Br s 104 -0.638300 4 C pz
162 -0.632235 6 C pz 46 -0.605589 2 C pz
Vector 93 Occ=0.000000D+00 E= 1.764580D-01
MO Center= -2.7D-02, -1.0D+00, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.267936 8 Br s 189 -5.208119 7 C px
317 5.098469 10 C py 288 -4.307339 9 C py
374 -4.037954 12 C px 442 3.981657 18 H s
452 -3.990560 19 H s 345 -3.651328 11 C px
287 -3.401069 9 C px 188 -3.357784 7 C s
Vector 94 Occ=0.000000D+00 E= 1.852108D-01
MO Center= -4.8D-01, 5.2D-01, -4.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.460263 10 C s 101 -14.859745 4 C s
72 12.497154 3 C s 130 -12.378850 5 C s
287 10.598813 9 C px 373 -9.320406 12 C s
73 8.736514 3 C px 188 -8.646318 7 C s
102 8.271046 4 C px 344 7.837951 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863168D-01
MO Center= -9.3D-01, -4.1D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.019568 10 C s 288 10.216162 9 C py
161 9.847925 6 C py 346 9.336679 11 C py
188 -9.079697 7 C s 74 -8.373593 3 C py
375 -8.169473 12 C py 317 -8.071602 10 C py
103 7.625390 4 C py 45 7.028237 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930412D-01
MO Center= -1.8D-01, 6.7D-01, -1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.153588 4 C pz 75 4.039110 3 C pz
133 4.022817 5 C pz 46 -3.633383 2 C pz
289 2.932932 9 C pz 318 -2.679886 10 C pz
162 -2.545181 6 C pz 376 2.114110 12 C pz
347 1.702144 11 C pz 191 -1.505042 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.944358D-01
MO Center= -6.5D-01, 9.1D-01, -3.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.333952 8 Br s 189 14.933796 7 C px
44 -11.560205 2 C px 188 7.515637 7 C s
72 -7.084862 3 C s 374 6.204213 12 C px
102 -6.134746 4 C px 130 5.923107 5 C s
315 -5.905613 10 C s 74 -5.643103 3 C py
Vector 98 Occ=0.000000D+00 E= 2.022238D-01
MO Center= -8.5D-01, -5.5D-01, -6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.791466 7 C pz 289 -4.923030 9 C pz
318 4.295385 10 C pz 46 4.080527 2 C pz
75 -3.062931 3 C pz 347 -2.928045 11 C pz
104 2.674923 4 C pz 133 -2.305682 5 C pz
376 -2.244911 12 C pz 228 -0.665249 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.087691D-01
MO Center= 3.3D-01, -1.2D-01, 4.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.080492 7 C px 315 -13.827158 10 C s
210 -13.406651 8 Br s 188 10.036986 7 C s
130 9.279864 5 C s 373 9.109407 12 C s
72 -8.361142 3 C s 102 -8.230936 4 C px
287 -7.944018 9 C px 101 7.157361 4 C s
Vector 100 Occ=0.000000D+00 E= 2.202949D-01
MO Center= -4.2D-01, 8.4D-01, -5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.314092 8 Br s 189 -7.534344 7 C px
73 5.804130 3 C px 161 -5.724224 6 C py
44 -5.588945 2 C px 103 -5.173769 4 C py
317 4.565850 10 C py 132 4.447514 5 C py
344 -4.275978 11 C s 130 -4.207125 5 C s
Vector 101 Occ=0.000000D+00 E= 2.210389D-01
MO Center= 9.5D-01, 9.6D-02, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 17.397096 6 C pz 376 -12.589327 12 C pz
191 -9.851526 7 C pz 133 -8.171468 5 C pz
347 4.798890 11 C pz 289 4.674807 9 C pz
104 4.343856 4 C pz 46 4.101341 2 C pz
318 -3.252841 10 C pz 75 -3.063117 3 C pz
Vector 102 Occ=0.000000D+00 E= 2.250073D-01
MO Center= 9.3D-02, 2.6D-01, -1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.999610 10 C s 101 -22.343171 4 C s
130 -19.948768 5 C s 72 16.592129 3 C s
344 16.609959 11 C s 287 13.081647 9 C px
190 10.411525 7 C py 73 10.235965 3 C px
346 9.928561 11 C py 373 -9.738194 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267768D-01
MO Center= 1.6D-01, 2.2D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.125278 6 C pz 376 -8.994945 12 C pz
191 -6.317963 7 C pz 347 3.772543 11 C pz
46 2.192440 2 C pz 289 2.160942 9 C pz
318 -1.532587 10 C pz 251 -1.317427 8 Br dyz
104 -1.210848 4 C pz 315 1.066146 10 C s
Vector 104 Occ=0.000000D+00 E= 2.324695D-01
MO Center= -4.5D-01, 2.7D-02, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.262787 10 C s 101 -26.656992 4 C s
130 -23.063715 5 C s 72 19.232097 3 C s
190 14.926670 7 C py 344 14.927680 11 C s
73 13.534925 3 C px 373 -13.557533 12 C s
287 13.179808 9 C px 188 -11.558441 7 C s
Vector 105 Occ=0.000000D+00 E= 2.371404D-01
MO Center= -3.6D-01, 7.6D-02, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.724022 10 C s 374 9.696106 12 C px
101 -9.109243 4 C s 160 -8.134004 6 C px
344 7.604761 11 C s 131 6.650077 5 C px
73 6.577717 3 C px 189 6.424025 7 C px
159 5.553003 6 C s 287 4.838508 9 C px
Vector 106 Occ=0.000000D+00 E= 2.422941D-01
MO Center= -6.3D-01, 8.0D-01, -4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.199069 10 C s 101 16.994854 4 C s
189 -14.711088 7 C px 130 12.640155 5 C s
210 9.073134 8 Br s 375 -8.767476 12 C py
344 -8.702350 11 C s 72 -6.423664 3 C s
316 -6.297909 10 C px 73 -5.890979 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449128D-01
MO Center= -1.2D+00, -6.1D-01, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.563472 7 C px 315 -8.123458 10 C s
317 7.835381 10 C py 375 7.434477 12 C py
287 -6.873877 9 C px 346 -5.910657 11 C py
345 5.758022 11 C px 210 -5.385820 8 Br s
422 -5.309400 16 H s 130 4.992401 5 C s
Vector 108 Occ=0.000000D+00 E= 2.580888D-01
MO Center= -9.6D-01, 6.1D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.357547 10 C s 101 -15.876469 4 C s
161 13.773827 6 C py 130 -10.368018 5 C s
188 -10.328101 7 C s 72 10.260208 3 C s
288 9.282860 9 C py 344 9.307292 11 C s
373 -8.362747 12 C s 287 7.469237 9 C px
Vector 109 Occ=0.000000D+00 E= 2.621589D-01
MO Center= -1.1D+00, 6.2D-01, -9.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.312267 10 C s 189 -17.894498 7 C px
130 -17.075495 5 C s 72 15.368659 3 C s
287 15.073052 9 C px 101 -14.456495 4 C s
160 13.980232 6 C px 373 -12.780808 12 C s
374 -11.101506 12 C px 73 10.675487 3 C px
Vector 110 Occ=0.000000D+00 E= 2.632458D-01
MO Center= 9.9D-01, -3.4D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.299994 10 C s 189 -6.052990 7 C px
130 -5.836138 5 C s 72 5.221987 3 C s
287 5.169327 9 C px 101 -4.978627 4 C s
160 4.810070 6 C px 373 -4.342311 12 C s
374 -3.811047 12 C px 73 3.692900 3 C px
Vector 111 Occ=0.000000D+00 E= 2.772108D-01
MO Center= -2.7D-01, -1.5D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.424984 10 C s 344 15.804343 11 C s
101 -15.100748 4 C s 161 15.031581 6 C py
287 12.608997 9 C px 45 12.057039 2 C py
346 11.518356 11 C py 73 10.955109 3 C px
188 -10.935685 7 C s 131 10.856171 5 C px
Vector 112 Occ=0.000000D+00 E= 2.825066D-01
MO Center= -1.7D+00, 7.4D-01, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.995616 2 C pz 376 -6.808460 12 C pz
75 -3.270203 3 C pz 17 -2.510683 1 O pz
347 2.308564 11 C pz 162 2.049438 6 C pz
104 1.725241 4 C pz 133 -1.394755 5 C pz
225 1.171520 8 Br pz 318 -1.127081 10 C pz
Vector 113 Occ=0.000000D+00 E= 2.837303D-01
MO Center= -1.3D+00, 8.4D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -10.192919 12 C px 44 9.555296 2 C px
189 -9.259677 7 C px 160 9.095938 6 C px
73 -8.546770 3 C px 39 5.891768 2 C s
101 5.720799 4 C s 315 -4.711640 10 C s
132 -4.306225 5 C py 286 4.176303 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915494D-01
MO Center= -1.3D+00, -5.9D-02, -7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.114317 4 C s 315 -16.352708 10 C s
130 11.524145 5 C s 344 -10.841361 11 C s
189 -10.709930 7 C px 74 -10.187283 3 C py
103 10.065211 4 C py 72 -9.521542 3 C s
316 -8.489124 10 C px 73 -7.437798 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978103D-01
MO Center= -4.0D-01, 7.7D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.582665 10 C s 101 -15.592811 4 C s
130 -15.248089 5 C s 375 10.275535 12 C py
102 10.165027 4 C px 73 8.851224 3 C px
344 8.832280 11 C s 190 8.603866 7 C py
374 7.273812 12 C px 72 7.205394 3 C s
Vector 116 Occ=0.000000D+00 E= 3.029704D-01
MO Center= -4.1D-01, -1.2D-01, -3.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.162440 2 C px 375 9.678547 12 C py
189 -9.478593 7 C px 345 -8.300660 11 C px
160 8.109596 6 C px 374 -8.048120 12 C px
102 7.884131 4 C px 315 7.812972 10 C s
103 7.669673 4 C py 130 -7.449946 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152746D-01
MO Center= 4.7D-01, 4.0D-01, -4.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 28.383400 10 C s 130 -16.899998 5 C s
287 15.591785 9 C px 72 14.144908 3 C s
102 12.662450 4 C px 101 -12.417201 4 C s
373 -12.232792 12 C s 188 -11.687011 7 C s
189 -10.407735 7 C px 210 10.273680 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.153314D-01
MO Center= -8.0D-01, 2.6D-01, -4.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 14.332229 10 C s 130 -13.001282 5 C s
74 12.288203 3 C py 101 -11.981953 4 C s
131 -11.904326 5 C px 375 10.684961 12 C py
287 10.510161 9 C px 72 10.292532 3 C s
102 9.671630 4 C px 317 9.433773 10 C py
Vector 119 Occ=0.000000D+00 E= 3.243041D-01
MO Center= -1.5D+00, -6.2D-01, -8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.437234 10 C s 101 -18.117712 4 C s
130 -15.478817 5 C s 317 14.902960 10 C py
344 14.645548 11 C s 73 14.558178 3 C px
316 13.207851 10 C px 442 11.695360 18 H s
374 10.482251 12 C px 45 10.215153 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266504D-01
MO Center= -1.2D+00, -1.3D-02, -7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.492547 4 C s 210 -8.927783 8 Br s
130 7.959902 5 C s 14 -7.593571 1 O s
103 7.505033 4 C py 317 -7.481772 10 C py
190 -7.027295 7 C py 72 -6.962377 3 C s
74 -6.371069 3 C py 288 6.400611 9 C py
Vector 121 Occ=0.000000D+00 E= 3.289934D-01
MO Center= 1.2D+00, -6.4D-01, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.305533 8 Br pz 191 4.021950 7 C pz
219 -3.020956 8 Br pz 46 2.739953 2 C pz
162 -2.330436 6 C pz 272 2.185295 8 Br fzzz
376 -2.158860 12 C pz 265 2.105051 8 Br fxxz
270 2.111263 8 Br fyyz 216 -1.834973 8 Br pz
Vector 122 Occ=0.000000D+00 E= 3.398676D-01
MO Center= -1.4D-01, 6.7D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.905054 6 C py 190 -8.885404 7 C py
103 8.109098 4 C py 288 7.792073 9 C py
130 6.808181 5 C s 101 6.481188 4 C s
132 -6.413473 5 C py 282 -6.370856 9 C s
72 -5.951680 3 C s 432 5.355840 17 H s
Vector 123 Occ=0.000000D+00 E= 3.486274D-01
MO Center= 4.8D-01, -4.2D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.857577 7 C px 374 7.610839 12 C px
160 -7.550170 6 C px 184 -5.901334 7 C s
344 5.070848 11 C s 159 4.729444 6 C s
188 4.664790 7 C s 210 -4.582155 8 Br s
14 -4.424047 1 O s 44 -4.443149 2 C px
Vector 124 Occ=0.000000D+00 E= 3.614015D-01
MO Center= -2.3D-01, 4.8D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.483115 7 C px 317 8.562404 10 C py
375 8.520690 12 C py 14 -7.782036 1 O s
188 7.548270 7 C s 346 -7.413070 11 C py
422 -7.307892 16 H s 126 7.164361 5 C s
374 6.750922 12 C px 131 6.713715 5 C px
Vector 125 Occ=0.000000D+00 E= 3.653427D-01
MO Center= -6.6D-01, 2.3D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.442332 10 C s 131 -6.492980 5 C px
422 6.283024 16 H s 375 -5.479356 12 C py
374 5.431253 12 C px 344 5.242238 11 C s
45 4.831276 2 C py 161 4.854127 6 C py
44 -4.562898 2 C px 189 4.143991 7 C px
Vector 126 Occ=0.000000D+00 E= 3.782156D-01
MO Center= -1.1D+00, 3.5D-01, -6.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.537497 8 Br s 189 14.358464 7 C px
103 10.925329 4 C py 14 9.805975 1 O s
101 9.498325 4 C s 375 -9.413515 12 C py
315 -8.071604 10 C s 130 7.724249 5 C s
345 7.585357 11 C px 44 7.530332 2 C px
Vector 127 Occ=0.000000D+00 E= 3.939201D-01
MO Center= -7.2D-01, -2.9D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.134830 7 C px 210 -19.734661 8 Br s
374 10.367005 12 C px 44 -9.757487 2 C px
160 -8.662174 6 C px 188 8.286148 7 C s
102 -7.494801 4 C px 72 -7.073057 3 C s
311 -6.843797 10 C s 16 -5.556489 1 O py
Vector 128 Occ=0.000000D+00 E= 4.100109D-01
MO Center= -4.9D-01, 5.1D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.133450 7 C px 44 -8.862340 2 C px
210 -7.985507 8 Br s 374 7.745006 12 C px
160 -7.553208 6 C px 14 -5.532649 1 O s
373 4.345314 12 C s 188 4.080272 7 C s
159 3.794137 6 C s 131 3.596110 5 C px
Vector 129 Occ=0.000000D+00 E= 4.250162D-01
MO Center= -6.3D-01, -6.2D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.403846 12 C px 155 7.718295 6 C s
160 7.490602 6 C px 131 -6.019922 5 C px
344 -5.821380 11 C s 369 5.848877 12 C s
14 -5.465769 1 O s 345 5.156325 11 C px
375 4.694074 12 C py 422 4.291208 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306789D-01
MO Center= -7.2D-01, 1.0D+00, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.178406 10 C s 101 -13.125842 4 C s
130 -9.604164 5 C s 72 8.787803 3 C s
375 8.728077 12 C py 344 8.495811 11 C s
155 -7.228620 6 C s 102 6.617881 4 C px
316 6.533572 10 C px 190 6.494621 7 C py
Vector 131 Occ=0.000000D+00 E= 4.339306D-01
MO Center= -6.8D-01, -2.0D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.939156 8 Br s 288 -6.638978 9 C py
315 -6.021839 10 C s 14 -5.156634 1 O s
97 5.086171 4 C s 391 4.780674 13 H s
189 -4.738145 7 C px 282 4.648536 9 C s
161 -4.594101 6 C py 346 -4.199208 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480088D-01
MO Center= -9.4D-02, 5.9D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.776722 8 Br s 189 -13.934594 7 C px
188 -8.201884 7 C s 155 6.920572 6 C s
374 -6.264821 12 C px 72 5.753250 3 C s
373 -5.659960 12 C s 315 5.526051 10 C s
44 4.936295 2 C px 68 -4.909879 3 C s
Vector 133 Occ=0.000000D+00 E= 4.646706D-01
MO Center= -9.0D-01, 9.1D-01, -6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.139325 2 C px 39 -7.682760 2 C s
14 6.588932 1 O s 315 -5.429369 10 C s
73 -5.257765 3 C px 184 5.172107 7 C s
131 -5.004287 5 C px 374 -4.817937 12 C px
189 4.642039 7 C px 287 -4.185763 9 C px
Vector 134 Occ=0.000000D+00 E= 4.724604D-01
MO Center= -4.0D-01, 6.4D-01, -4.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.840285 7 C pz 162 2.793243 6 C pz
369 1.715700 12 C s 376 -1.383083 12 C pz
160 1.325683 6 C px 133 -1.164288 5 C pz
289 1.028613 9 C pz 46 1.011744 2 C pz
374 -0.938783 12 C px 282 -0.867078 9 C s
Vector 135 Occ=0.000000D+00 E= 4.740363D-01
MO Center= -4.8D-01, -4.2D-01, -2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.666026 12 C s 160 9.037868 6 C px
189 -6.343706 7 C px 374 -5.722499 12 C px
287 5.203169 9 C px 282 -5.160300 9 C s
14 -4.961134 1 O s 68 4.821079 3 C s
131 -4.831375 5 C px 223 4.461618 8 Br px
Vector 136 Occ=0.000000D+00 E= 4.754163D-01
MO Center= -1.2D+00, 1.3D-01, -6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.982610 10 C s 344 7.414376 11 C s
101 -7.025825 4 C s 374 7.012591 12 C px
155 -6.296249 6 C s 73 6.005550 3 C px
161 5.628838 6 C py 160 -5.277296 6 C px
130 -5.113774 5 C s 45 4.898591 2 C py
Vector 137 Occ=0.000000D+00 E= 4.853592D-01
MO Center= -7.4D-01, 1.1D+00, -4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.387373 10 C s 130 -9.831403 5 C s
160 9.750209 6 C px 72 9.161864 3 C s
44 8.327253 2 C px 101 -7.688843 4 C s
374 -7.565633 12 C px 287 7.446931 9 C px
210 -7.069274 8 Br s 190 6.248120 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913735D-01
MO Center= -1.1D-01, -3.0D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.580090 7 C px 210 -17.266334 8 Br s
344 6.322742 11 C s 188 6.127182 7 C s
422 -5.985378 16 H s 282 5.604203 9 C s
160 -5.503701 6 C px 223 5.121008 8 Br px
288 5.125669 9 C py 374 5.090788 12 C px
Vector 139 Occ=0.000000D+00 E= 4.980570D-01
MO Center= -1.1D+00, 3.2D-02, -2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.323440 11 C s 39 -6.311159 2 C s
126 5.504115 5 C s 184 -5.415824 7 C s
311 -5.006133 10 C s 315 -3.830317 10 C s
101 3.703654 4 C s 282 3.595567 9 C s
313 -3.574825 10 C py 74 -3.531161 3 C py
Vector 140 Occ=0.000000D+00 E= 4.990070D-01
MO Center= -9.9D-01, 8.7D-02, -8.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 2.045563 11 C s 39 -1.831423 2 C s
315 -1.776805 10 C s 126 1.746417 5 C s
101 1.532975 4 C s 184 -1.505201 7 C s
311 -1.351978 10 C s 74 -1.189792 3 C py
46 -1.165805 2 C pz 103 1.157798 4 C py
Vector 141 Occ=0.000000D+00 E= 5.052537D-01
MO Center= -5.7D-01, 1.3D+00, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.264379 5 C s 315 -8.484041 10 C s
97 -5.847932 4 C s 184 -5.682080 7 C s
101 5.263555 4 C s 161 -5.087975 6 C py
422 5.110415 16 H s 14 -4.945908 1 O s
103 4.541010 4 C py 288 -4.176403 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252233D-01
MO Center= -1.2D+00, 2.0D+00, -5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982346 3 C pz 191 0.834310 7 C pz
75 -0.763140 3 C pz 162 -0.743391 6 C pz
100 0.633319 4 C pz 67 -0.599284 3 C pz
376 -0.496654 12 C pz 42 0.472354 2 C pz
46 0.458995 2 C pz 96 -0.416138 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.319785D-01
MO Center= -6.4D-01, -1.6D+00, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.676191 12 C pz 162 -1.305919 6 C pz
46 -1.237565 2 C pz 314 -0.907398 10 C pz
285 -0.874326 9 C pz 318 0.818575 10 C pz
347 -0.769890 11 C pz 75 0.749420 3 C pz
191 0.668109 7 C pz 281 0.526574 9 C pz
Vector 144 Occ=0.000000D+00 E= 5.366890D-01
MO Center= -1.2D+00, 3.2D-01, -6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.502010 10 C s 282 -7.180793 9 C s
126 -6.717585 5 C s 97 6.622364 4 C s
157 5.429579 6 C py 371 -5.434734 12 C py
422 -5.210134 16 H s 131 5.018169 5 C px
68 -4.799309 3 C s 184 4.428368 7 C s
Vector 145 Occ=0.000000D+00 E= 5.435975D-01
MO Center= -1.6D+00, 3.6D-01, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.733636 10 C s 101 -15.034045 4 C s
130 -13.929894 5 C s 72 9.637017 3 C s
340 8.978076 11 C s 73 8.817054 3 C px
311 -8.848410 10 C s 373 -8.358603 12 C s
287 7.150951 9 C px 344 6.974189 11 C s
Vector 146 Occ=0.000000D+00 E= 5.443022D-01
MO Center= -6.4D-01, 4.3D-02, -2.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 2.068329 10 C s 101 -1.356799 4 C s
130 -1.320022 5 C s 311 -1.268712 10 C s
162 1.119297 6 C pz 191 -1.044957 7 C pz
340 1.020599 11 C s 282 1.010859 9 C s
46 -0.975118 2 C pz 73 0.872205 3 C px
Vector 147 Occ=0.000000D+00 E= 5.556445D-01
MO Center= -9.2D-01, 3.8D-01, -6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.432838 10 C s 39 6.791523 2 C s
156 6.240059 6 C px 370 6.226127 12 C px
210 5.418901 8 Br s 186 -5.080016 7 C py
41 -4.948142 2 C py 101 -4.884188 4 C s
130 -4.833412 5 C s 282 -4.392192 9 C s
Vector 148 Occ=0.000000D+00 E= 5.630274D-01
MO Center= -8.7D-01, 8.8D-01, -8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -10.002632 7 C px 97 -9.597600 4 C s
68 9.393866 3 C s 160 9.094750 6 C px
340 8.952710 11 C s 374 -8.531719 12 C px
126 7.317156 5 C s 344 -5.999221 11 C s
131 -5.508828 5 C px 210 4.716004 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.651525D-01
MO Center= -7.3D-01, 1.6D+00, -2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.176822 12 C pz 162 3.957884 6 C pz
191 -2.768764 7 C pz 46 2.344848 2 C pz
75 -2.069316 3 C pz 104 1.688078 4 C pz
289 1.606803 9 C pz 347 1.235161 11 C pz
100 -1.078251 4 C pz 133 -1.057248 5 C pz
Vector 150 Occ=0.000000D+00 E= 5.869351D-01
MO Center= -6.7D-01, -5.7D-01, -6.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.099219 7 C pz 289 -1.892242 9 C pz
162 -1.664044 6 C pz 285 1.103026 9 C pz
318 1.050884 10 C pz 225 -0.919651 8 Br pz
39 -0.882379 2 C s 314 -0.746446 10 C pz
343 -0.556202 11 C pz 42 0.536053 2 C pz
Vector 151 Occ=0.000000D+00 E= 5.901349D-01
MO Center= -5.8D-01, 2.3D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.920653 10 C s 189 11.169172 7 C px
344 9.461345 11 C s 39 -8.743986 2 C s
101 -8.526976 4 C s 374 8.541947 12 C px
160 -7.038861 6 C px 210 -6.603920 8 Br s
161 6.549537 6 C py 14 6.263924 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952248D-01
MO Center= -6.6D-01, 5.6D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.831677 12 C pz 162 -1.475573 6 C pz
46 -1.317498 2 C pz 101 -1.182282 4 C s
315 1.135740 10 C s 191 1.105386 7 C pz
100 -1.016512 4 C pz 129 0.910803 5 C pz
104 0.892890 4 C pz 374 0.818503 12 C px
Vector 153 Occ=0.000000D+00 E= 5.979871D-01
MO Center= -7.8D-01, 3.6D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.686429 4 C s 315 -6.371475 10 C s
130 5.881089 5 C s 210 -5.608493 8 Br s
374 -5.398104 12 C px 68 -5.227217 3 C s
73 -5.234781 3 C px 157 -5.144766 6 C py
282 -5.168318 9 C s 44 4.968219 2 C px
Vector 154 Occ=0.000000D+00 E= 6.104321D-01
MO Center= 2.2D-01, -4.2D-01, -5.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.102563 7 C s 189 8.284654 7 C px
39 8.191604 2 C s 210 -7.954684 8 Br s
223 6.973489 8 Br px 315 -6.598622 10 C s
311 -5.919918 10 C s 287 -5.585031 9 C px
317 5.377853 10 C py 72 -4.507577 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157347D-01
MO Center= -5.4D-01, -1.1D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.911067 6 C pz 376 -2.615630 12 C pz
191 -1.904967 7 C pz 133 -1.860066 5 C pz
314 -1.303894 10 C pz 249 -1.097387 8 Br dxz
42 1.050387 2 C pz 71 -0.996983 3 C pz
343 0.950343 11 C pz 267 0.916089 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.257153D-01
MO Center= 6.4D-01, -3.8D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.448680 8 Br dxz 191 2.124799 7 C pz
243 -1.382800 8 Br dxz 162 -1.215164 6 C pz
187 1.116535 7 C pz 46 0.888621 2 C pz
343 0.848047 11 C pz 42 0.767931 2 C pz
225 -0.723812 8 Br pz 228 -0.631378 8 Br pz
Vector 157 Occ=0.000000D+00 E= 6.315044D-01
MO Center= 1.7D+00, -2.6D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.744851 6 C pz 133 2.620793 5 C pz
104 -2.080325 4 C pz 245 1.892822 8 Br dyz
251 -1.789190 8 Br dyz 376 1.655216 12 C pz
191 1.437368 7 C pz 75 1.350242 3 C pz
289 -1.301337 9 C pz 318 1.097847 10 C pz
Vector 158 Occ=0.000000D+00 E= 6.335137D-01
MO Center= -5.2D-01, 5.0D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.904947 5 C s 340 -9.947265 11 C s
39 9.794470 2 C s 68 -9.561799 3 C s
311 8.878598 10 C s 184 -5.163492 7 C s
97 -5.002258 4 C s 287 3.924115 9 C px
375 -3.935141 12 C py 315 3.820721 10 C s
Vector 159 Occ=0.000000D+00 E= 6.408240D-01
MO Center= -5.2D-01, 1.2D+00, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.402309 7 C s 189 11.823412 7 C px
68 10.984107 3 C s 287 -7.977568 9 C px
282 -7.561362 9 C s 73 -7.222159 3 C px
190 -7.188972 7 C py 130 7.134468 5 C s
315 -6.956245 10 C s 72 -6.681589 3 C s
Vector 160 Occ=0.000000D+00 E= 6.415386D-01
MO Center= -1.0D+00, 6.3D-01, -4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.471844 6 C pz 376 -3.333176 12 C pz
191 -2.414620 7 C pz 347 2.332365 11 C pz
318 -1.699203 10 C pz 42 1.519943 2 C pz
289 1.408953 9 C pz 75 1.073518 3 C pz
158 -0.938569 6 C pz 100 0.898272 4 C pz
Vector 161 Occ=0.000000D+00 E= 6.474731D-01
MO Center= -8.6D-01, 1.7D-01, -8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 2.180493 11 C pz 318 -1.964090 10 C pz
39 1.893876 2 C s 289 1.547308 9 C pz
133 1.487945 5 C pz 282 1.492410 9 C s
376 -1.361610 12 C pz 104 -1.201095 4 C pz
75 1.177475 3 C pz 343 -1.119352 11 C pz
Vector 162 Occ=0.000000D+00 E= 6.485737D-01
MO Center= -1.3D+00, -3.8D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.056425 2 C s 282 9.475733 9 C s
317 -5.555837 10 C py 287 4.934418 9 C px
155 -4.607110 6 C s 345 4.615747 11 C px
315 4.431272 10 C s 441 -4.334987 18 H s
442 -3.972594 18 H s 184 3.945044 7 C s
Vector 163 Occ=0.000000D+00 E= 6.552621D-01
MO Center= -6.1D-01, 9.8D-01, -6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.854225 5 C s 97 10.567514 4 C s
131 -10.509680 5 C px 160 10.493982 6 C px
130 -9.848724 5 C s 374 -9.809788 12 C px
315 9.233913 10 C s 102 8.259798 4 C px
39 -8.018008 2 C s 375 7.921220 12 C py
Vector 164 Occ=0.000000D+00 E= 6.584200D-01
MO Center= -6.4D-01, -1.5D+00, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.428282 10 C py 288 9.363754 9 C py
101 7.317649 4 C s 340 -6.711211 11 C s
369 6.631211 12 C s 184 -6.017395 7 C s
190 -6.047040 7 C py 287 -5.923087 9 C px
130 5.832059 5 C s 431 5.704790 17 H s
Vector 165 Occ=0.000000D+00 E= 6.646691D-01
MO Center= -4.9D-01, 1.3D+00, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.369009 10 C s 103 10.942707 4 C py
74 -10.470200 3 C py 344 9.449216 11 C s
282 9.189178 9 C s 45 8.443602 2 C py
161 6.771844 6 C py 39 6.737528 2 C s
402 6.446088 14 H s 73 6.151904 3 C px
Vector 166 Occ=0.000000D+00 E= 6.693230D-01
MO Center= -3.7D-01, 5.8D-01, -4.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.585681 12 C pz 162 -3.613019 6 C pz
46 -2.473722 2 C pz 133 2.410213 5 C pz
104 -1.820950 4 C pz 372 -1.693611 12 C pz
75 1.609235 3 C pz 158 1.136499 6 C pz
129 -1.096047 5 C pz 347 -0.991971 11 C pz
Vector 167 Occ=0.000000D+00 E= 6.725675D-01
MO Center= -6.6D-01, -3.1D-01, -7.0D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.939916 7 C pz 46 1.786865 2 C pz
187 -1.734173 7 C pz 376 -1.189104 12 C pz
75 -1.149338 3 C pz 289 -1.149316 9 C pz
184 -0.951509 7 C s 369 0.904255 12 C s
343 0.898099 11 C pz 126 -0.887713 5 C s
Vector 168 Occ=0.000000D+00 E= 6.758762D-01
MO Center= -2.7D-01, 1.4D+00, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.518955 10 C s 97 15.898041 4 C s
101 -11.776692 4 C s 340 11.313953 11 C s
68 -9.545400 3 C s 375 9.487176 12 C py
130 -8.898055 5 C s 72 8.726394 3 C s
344 7.341856 11 C s 288 6.856889 9 C py
Vector 169 Occ=0.000000D+00 E= 6.871879D-01
MO Center= -8.9D-01, -2.0D-01, -6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.868276 4 C s 315 -15.674344 10 C s
311 13.918237 10 C s 130 12.289034 5 C s
73 -10.644210 3 C px 72 -9.197217 3 C s
190 -8.975953 7 C py 282 -8.137615 9 C s
189 -7.449138 7 C px 39 7.377103 2 C s
Vector 170 Occ=0.000000D+00 E= 6.935345D-01
MO Center= -1.9D-01, 1.2D-01, -2.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.321540 12 C pz 162 2.224513 6 C pz
347 1.038729 11 C pz 191 -1.022125 7 C pz
270 0.871022 8 Br fyyz 289 0.743177 9 C pz
318 -0.725674 10 C pz 42 0.691945 2 C pz
251 -0.682681 8 Br dyz 245 0.635516 8 Br dyz
Vector 171 Occ=0.000000D+00 E= 6.965984D-01
MO Center= 2.8D-02, -3.2D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.411670 5 C s 282 8.085343 9 C s
184 -7.769730 7 C s 317 6.949387 10 C py
375 6.299690 12 C py 287 -6.261758 9 C px
161 -5.632730 6 C py 315 -5.459197 10 C s
345 -5.219012 11 C px 346 -5.099914 11 C py
Vector 172 Occ=0.000000D+00 E= 7.064908D-01
MO Center= -3.3D-01, -7.0D-02, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.090955 10 C s 315 -10.519577 10 C s
68 8.891042 3 C s 130 7.013712 5 C s
369 -6.615058 12 C s 340 -6.224481 11 C s
373 6.186342 12 C s 188 6.069238 7 C s
161 -5.812649 6 C py 101 5.685877 4 C s
Vector 173 Occ=0.000000D+00 E= 7.142194D-01
MO Center= 5.7D-01, -2.2D-01, -2.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.714246 6 C s 282 -8.962282 9 C s
288 6.468007 9 C py 190 -6.125065 7 C py
315 -5.683546 10 C s 130 5.330653 5 C s
432 5.144411 17 H s 189 4.692747 7 C px
287 -4.713856 9 C px 186 -4.203061 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236439D-01
MO Center= -4.4D-01, 4.0D-01, -4.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.996796 6 C pz 376 -0.989370 12 C pz
372 0.925814 12 C pz 129 -0.873872 5 C pz
71 0.705006 3 C pz 343 -0.627270 11 C pz
267 -0.603001 8 Br fxyz 42 -0.571972 2 C pz
249 0.543757 8 Br dxz 243 -0.531185 8 Br dxz
Vector 175 Occ=0.000000D+00 E= 7.276274D-01
MO Center= 5.0D-01, -5.1D-01, 5.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.929768 7 C px 184 -8.247322 7 C s
210 -7.793384 8 Br s 315 -7.409115 10 C s
282 6.844412 9 C s 188 5.717338 7 C s
161 -5.443619 6 C py 311 5.343002 10 C s
373 5.019037 12 C s 345 4.912475 11 C px
Vector 176 Occ=0.000000D+00 E= 7.365052D-01
MO Center= -1.0D+00, 3.4D-01, -6.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.033337 7 C pz 285 -0.848126 9 C pz
42 -0.670635 2 C pz 158 -0.648138 6 C pz
71 0.627774 3 C pz 191 0.616341 7 C pz
372 0.556810 12 C pz 249 0.540403 8 Br dxz
189 0.470338 7 C px 100 0.461793 4 C pz
Vector 177 Occ=0.000000D+00 E= 7.458878D-01
MO Center= -1.2D+00, 3.5D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.096190 7 C px 68 3.951323 3 C s
184 -3.041961 7 C s 128 -2.872554 5 C py
315 2.806848 10 C s 317 2.635079 10 C py
98 2.600719 4 C px 374 2.598788 12 C px
344 2.578069 11 C s 162 2.540790 6 C pz
Vector 178 Occ=0.000000D+00 E= 7.476087D-01
MO Center= -4.0D-01, 4.3D-01, -2.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.235657 7 C px 68 6.571533 3 C s
315 6.172199 10 C s 101 -5.004218 4 C s
340 -4.805885 11 C s 317 4.765605 10 C py
344 4.787236 11 C s 128 -4.727250 5 C py
98 4.393114 4 C px 184 -4.307267 7 C s
Vector 179 Occ=0.000000D+00 E= 7.633741D-01
MO Center= 2.9D-01, -3.5D-01, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.198248 7 C px 160 -7.873639 6 C px
210 -7.599710 8 Br s 374 7.362891 12 C px
311 -6.861529 10 C s 371 -6.765869 12 C py
342 -6.285025 11 C py 157 5.726352 6 C py
282 5.489924 9 C s 41 -5.099527 2 C py
Vector 180 Occ=0.000000D+00 E= 7.734391D-01
MO Center= -9.1D-01, -4.2D-02, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.648853 2 C s 340 -9.995818 11 C s
155 9.779857 6 C s 126 -9.117835 5 C s
369 -8.780806 12 C s 101 5.111801 4 C s
130 4.989956 5 C s 342 4.895389 11 C py
97 4.844775 4 C s 312 -4.759216 10 C px
Vector 181 Occ=0.000000D+00 E= 7.759424D-01
MO Center= 4.3D-01, -2.5D-01, -3.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.027192 6 C pz 191 -2.464132 7 C pz
376 -2.121910 12 C pz 158 -1.514196 6 C pz
39 1.296067 2 C s 289 1.231620 9 C pz
187 1.191205 7 C pz 270 -1.164464 8 Br fyyz
372 1.070268 12 C pz 126 -0.974102 5 C s
Vector 182 Occ=0.000000D+00 E= 7.822125D-01
MO Center= -4.3D-01, 1.6D-02, -3.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.366188 2 C s 68 -10.117812 3 C s
184 9.560180 7 C s 282 -9.031211 9 C s
97 8.326077 4 C s 126 -7.608555 5 C s
157 5.634389 6 C py 311 5.423236 10 C s
312 5.032488 10 C px 283 4.836008 9 C px
Vector 183 Occ=0.000000D+00 E= 7.932317D-01
MO Center= -8.4D-01, 1.1D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.783495 11 C s 369 -13.028767 12 C s
155 12.535238 6 C s 184 -11.377209 7 C s
311 -11.311558 10 C s 282 9.245305 9 C s
39 8.490179 2 C s 315 -8.421749 10 C s
126 -5.410221 5 C s 41 5.275670 2 C py
Vector 184 Occ=0.000000D+00 E= 8.001209D-01
MO Center= -5.9D-01, -2.3D-01, -4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.787609 5 C s 97 -6.627396 4 C s
157 -5.163317 6 C py 315 -4.871146 10 C s
101 4.544359 4 C s 184 -4.515272 7 C s
156 -4.093034 6 C px 344 -3.964805 11 C s
39 3.905838 2 C s 374 -3.912394 12 C px
Vector 185 Occ=0.000000D+00 E= 8.148929D-01
MO Center= 2.3D-01, 6.4D-01, 6.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.566323 5 C s 184 -5.167491 7 C s
315 -4.318433 10 C s 97 -3.439830 4 C s
130 3.275434 5 C s 160 -3.182745 6 C px
101 2.831188 4 C s 155 2.780022 6 C s
44 -2.715675 2 C px 374 2.655112 12 C px
Vector 186 Occ=0.000000D+00 E= 8.156993D-01
MO Center= -7.9D-02, 6.6D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.233687 7 C s 126 2.058878 5 C s
270 1.743415 8 Br fyyz 162 1.729544 6 C pz
219 -1.734707 8 Br pz 315 -1.734595 10 C s
160 -1.510560 6 C px 155 1.459233 6 C s
130 1.312413 5 C s 374 1.292394 12 C px
Vector 187 Occ=0.000000D+00 E= 8.329016D-01
MO Center= 3.9D-01, 3.4D-01, -6.4D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.321890 8 Br fyyz 100 0.915586 4 C pz
265 -0.881736 8 Br fxxz 71 -0.825646 3 C pz
376 -0.726771 12 C pz 46 0.646417 2 C pz
267 -0.618356 8 Br fxyz 42 0.535190 2 C pz
251 0.506888 8 Br dyz 249 0.503302 8 Br dxz
Vector 188 Occ=0.000000D+00 E= 8.508405D-01
MO Center= -8.0D-01, -5.2D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.369675 7 C s 155 -8.114424 6 C s
315 6.220562 10 C s 342 5.779920 11 C py
126 5.679162 5 C s 311 5.616011 10 C s
284 -5.564615 9 C py 68 -5.213263 3 C s
101 -4.845491 4 C s 287 4.860797 9 C px
Vector 189 Occ=0.000000D+00 E= 8.644976D-01
MO Center= -7.6D-01, 1.3D+00, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.386876 12 C s 184 8.794867 7 C s
126 -8.035627 5 C s 155 -7.251633 6 C s
41 6.914331 2 C py 99 -6.904705 4 C py
128 -5.494035 5 C py 97 5.305177 4 C s
69 5.003833 3 C px 70 5.022146 3 C py
Vector 190 Occ=0.000000D+00 E= 8.851054D-01
MO Center= 7.7D-01, -8.3D-01, -1.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.053582 8 Br fxyz 314 1.099166 10 C pz
285 -1.065949 9 C pz 162 -0.979676 6 C pz
158 0.908733 6 C pz 219 -0.543243 8 Br pz
265 0.538616 8 Br fxxz 144 0.513130 5 C dyz
327 0.494084 10 C dxz 448 -0.485517 18 H pz
Vector 191 Occ=0.000000D+00 E= 8.875246D-01
MO Center= 1.1D-01, 3.7D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.138520 8 Br pz 265 -2.378449 8 Br fxxz
270 -1.773468 8 Br fyyz 216 1.630510 8 Br pz
272 -1.115991 8 Br fzzz 225 1.089131 8 Br pz
100 -1.012266 4 C pz 71 0.962715 3 C pz
262 -0.889247 8 Br fzzz 249 0.827871 8 Br dxz
Vector 192 Occ=0.000000D+00 E= 8.973185D-01
MO Center= -1.2D+00, 6.4D-01, -5.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.233491 2 C py 68 -9.256830 3 C s
370 -7.932298 12 C px 184 -7.135000 7 C s
101 7.003074 4 C s 40 6.445059 2 C px
315 -6.216673 10 C s 14 5.880544 1 O s
189 -5.465765 7 C px 156 -5.391605 6 C px
Vector 193 Occ=0.000000D+00 E= 9.237144D-01
MO Center= 6.1D-01, -2.0D-01, -1.5D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.799366 11 C s 311 9.554267 10 C s
155 8.026873 6 C s 210 6.620120 8 Br s
185 5.542808 7 C px 371 -5.461444 12 C py
128 5.252243 5 C py 247 -5.079376 8 Br dxx
39 5.010839 2 C s 209 4.792165 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.319499D-01
MO Center= -7.8D-01, 9.4D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.222437 3 C s 155 8.137420 6 C s
39 -7.216530 2 C s 97 -6.612697 4 C s
70 -5.500771 3 C py 369 4.870407 12 C s
40 -4.284849 2 C px 342 -4.235815 11 C py
189 -3.712812 7 C px 128 3.643274 5 C py
Vector 195 Occ=0.000000D+00 E= 9.432392D-01
MO Center= -1.0D-01, -9.6D-01, -3.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.554551 9 C s 184 -9.964318 7 C s
315 -8.851780 10 C s 340 7.634513 11 C s
284 5.022083 9 C py 311 -5.041470 10 C s
130 4.908712 5 C s 186 4.888834 7 C py
313 -4.901450 10 C py 72 -4.786967 3 C s
Vector 196 Occ=0.000000D+00 E= 9.567065D-01
MO Center= -8.3D-01, -2.4D-03, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.398126 8 Br pz 42 1.151021 2 C pz
372 -1.055725 12 C pz 272 -0.979837 8 Br fzzz
270 -0.927831 8 Br fyyz 71 -0.843307 3 C pz
285 -0.795074 9 C pz 216 0.740538 8 Br pz
225 0.711835 8 Br pz 327 0.696153 10 C dxz
Vector 197 Occ=0.000000D+00 E= 9.657018D-01
MO Center= 5.4D-01, 5.5D-01, 4.9D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.206934 5 C py 155 7.346973 6 C s
156 5.819218 6 C px 157 5.278799 6 C py
98 -5.209824 4 C px 14 -5.094084 1 O s
370 4.992970 12 C px 218 -4.240578 8 Br py
185 -4.055087 7 C px 39 3.827729 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804454D-01
MO Center= -6.3D-01, 8.1D-02, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.296778 7 C s 282 -7.453321 9 C s
40 6.662022 2 C px 14 6.155224 1 O s
157 5.800744 6 C py 210 -5.507474 8 Br s
371 -5.148932 12 C py 340 -4.980012 11 C s
185 -4.804668 7 C px 44 4.704065 2 C px
Vector 199 Occ=0.000000D+00 E= 9.845770D-01
MO Center= 2.1D+00, -8.2D-01, 3.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.861351 8 Br pz 272 -5.496602 8 Br fzzz
216 5.204114 8 Br pz 270 -5.196482 8 Br fyyz
225 5.118330 8 Br pz 265 -4.310600 8 Br fxxz
255 -2.871682 8 Br fxxz 260 -2.845202 8 Br fyyz
262 -2.838971 8 Br fzzz 191 -2.763532 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.879429D-01
MO Center= -4.3D-01, 1.1D-01, -3.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.391197 6 C pz 187 1.377373 7 C pz
265 -1.329783 8 Br fxxz 191 -1.188380 7 C pz
372 -1.187280 12 C pz 343 1.022423 11 C pz
376 -1.015705 12 C pz 285 -0.851755 9 C pz
171 -0.827828 6 C dxz 428 0.727311 16 H pz
Vector 201 Occ=0.000000D+00 E= 1.003294D+00
MO Center= -9.3D-01, 2.2D-01, -4.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.681513 11 C s 371 11.119634 12 C py
68 9.040562 3 C s 315 -8.780101 10 C s
369 -8.371726 12 C s 370 7.719311 12 C px
186 -7.568195 7 C py 342 7.549139 11 C py
39 -7.189118 2 C s 40 -6.208390 2 C px
Vector 202 Occ=0.000000D+00 E= 1.011031D+00
MO Center= -2.8D-01, -3.5D-01, -3.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.256755 6 C s 97 -10.427544 4 C s
184 -9.080431 7 C s 39 -7.358203 2 C s
189 7.109828 7 C px 186 -6.659582 7 C py
283 -6.435403 9 C px 156 5.740616 6 C px
128 5.534797 5 C py 369 4.628523 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026527D+00
MO Center= -8.0D-01, 3.0D-02, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.694736 2 C s 68 -14.578537 3 C s
311 14.385170 10 C s 282 -13.195334 9 C s
97 12.905784 4 C s 184 11.616984 7 C s
369 -11.508860 12 C s 126 -10.532808 5 C s
340 -10.459835 11 C s 185 -8.252892 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032563D+00
MO Center= -9.9D-01, -4.8D-01, -5.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.674535 10 C pz 162 1.612690 6 C pz
343 1.589557 11 C pz 376 -1.205544 12 C pz
71 -1.009454 3 C pz 329 -0.947231 10 C dyz
42 0.933660 2 C pz 358 -0.878721 11 C dyz
267 0.861532 8 Br fxyz 158 -0.756719 6 C pz
Vector 205 Occ=0.000000D+00 E= 1.045038D+00
MO Center= -4.0D-01, 1.9D+00, -3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.003270 4 C pz 129 -1.616337 5 C pz
71 -1.494920 3 C pz 144 -0.878910 5 C dyz
104 -0.868122 4 C pz 408 0.789512 14 H pz
86 -0.738573 3 C dyz 115 -0.694390 4 C dyz
265 -0.685100 8 Br fxxz 270 -0.688027 8 Br fyyz
Vector 206 Occ=0.000000D+00 E= 1.062822D+00
MO Center= -3.2D+00, 1.1D+00, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.762117 7 C s 282 -9.107819 9 C s
369 9.001537 12 C s 340 -8.640477 11 C s
14 -7.380927 1 O s 311 6.775118 10 C s
44 -6.613439 2 C px 155 -4.562809 6 C s
39 4.279062 2 C s 315 4.073376 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078911D+00
MO Center= -8.9D-01, -1.6D-01, -6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.914567 6 C pz 187 -2.792478 7 C pz
372 -2.102840 12 C pz 285 2.080399 9 C pz
129 -1.758657 5 C pz 343 1.532025 11 C pz
314 -1.472806 10 C pz 265 1.306292 8 Br fxxz
46 1.226904 2 C pz 17 -0.841970 1 O pz
Vector 208 Occ=0.000000D+00 E= 1.082000D+00
MO Center= 1.6D+00, -2.0D-01, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 20.456220 8 Br s 189 -15.442787 7 C px
369 -14.255646 12 C s 311 -9.843198 10 C s
156 -8.233637 6 C px 282 7.514685 9 C s
370 -7.335159 12 C px 188 -7.205182 7 C s
223 -6.895752 8 Br px 155 6.567014 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087779D+00
MO Center= -6.9D-01, 5.6D-01, -4.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.993144 12 C dyz 173 0.978690 6 C dyz
129 -0.923154 5 C pz 210 -0.898037 8 Br s
343 0.891103 11 C pz 100 0.859673 4 C pz
418 -0.842111 15 H pz 372 -0.781888 12 C pz
158 0.714830 6 C pz 115 0.660139 4 C dyz
Vector 210 Occ=0.000000D+00 E= 1.095691D+00
MO Center= 3.9D-01, 1.9D-03, -6.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.693136 3 C s 155 -12.706189 6 C s
210 -12.090219 8 Br s 97 -11.314776 4 C s
370 8.644409 12 C px 39 -7.740363 2 C s
223 7.496686 8 Br px 126 7.252675 5 C s
184 7.027250 7 C s 41 -6.730492 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112386D+00
MO Center= -8.0D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.267175 2 C pz 265 -1.232499 8 Br fxxz
267 -1.085020 8 Br fxyz 298 1.077411 9 C dxz
42 1.037009 2 C pz 55 1.034030 2 C dxz
376 -0.973166 12 C pz 285 -0.915291 9 C pz
314 0.868029 10 C pz 202 -0.851941 7 C dyz
Vector 212 Occ=0.000000D+00 E= 1.122159D+00
MO Center= -5.6D-01, 5.8D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.162484 12 C s 39 -8.593893 2 C s
156 8.529664 6 C px 340 -7.894780 11 C s
184 -6.881314 7 C s 97 -5.978161 4 C s
186 -5.412265 7 C py 341 -4.121186 11 C px
223 -4.087038 8 Br px 128 4.039288 5 C py
Vector 213 Occ=0.000000D+00 E= 1.129061D+00
MO Center= -8.7D-01, 6.4D-01, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.131939 2 C s 68 -9.712393 3 C s
155 9.739852 6 C s 184 -9.623604 7 C s
370 8.912728 12 C px 186 -8.625528 7 C py
371 -8.404604 12 C py 156 8.150619 6 C px
369 -7.972768 12 C s 10 -7.334848 1 O s
Vector 214 Occ=0.000000D+00 E= 1.133233D+00
MO Center= -3.1D-01, 8.4D-01, 2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.305912 5 C s 97 -23.370064 4 C s
68 23.116532 3 C s 155 -20.344733 6 C s
127 -13.317832 5 C px 99 10.882729 4 C py
157 -9.272715 6 C py 41 -9.017824 2 C py
70 -7.599466 3 C py 184 -6.269308 7 C s
Vector 215 Occ=0.000000D+00 E= 1.138937D+00
MO Center= -2.6D+00, 9.9D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.698446 2 C pz 376 -2.659497 12 C pz
126 -2.042281 5 C s 13 1.946967 1 O pz
372 1.862900 12 C pz 158 -1.784397 6 C pz
68 -1.521605 3 C s 97 1.453521 4 C s
17 -1.383429 1 O pz 187 1.219586 7 C pz
Vector 216 Occ=0.000000D+00 E= 1.143101D+00
MO Center= -8.2D-01, 1.4D-02, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.379953 11 C s 155 -15.282239 6 C s
282 14.057859 9 C s 97 -10.616053 4 C s
311 -10.668069 10 C s 370 10.514807 12 C px
371 8.032150 12 C py 126 7.692040 5 C s
184 -7.297108 7 C s 156 7.154001 6 C px
Vector 217 Occ=0.000000D+00 E= 1.155857D+00
MO Center= -9.7D-01, -6.5D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.072741 2 C s 282 -10.402459 9 C s
210 7.454650 8 Br s 315 6.412034 10 C s
370 6.243115 12 C px 126 -6.176305 5 C s
41 -5.917573 2 C py 97 5.777901 4 C s
371 -5.562492 12 C py 223 -5.283482 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159208D+00
MO Center= -3.3D-01, -3.7D-01, -4.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.870298 8 Br fxxz 219 -1.632462 8 Br pz
187 -1.426855 7 C pz 162 -1.133257 6 C pz
356 -1.125357 11 C dxz 376 1.112250 12 C pz
200 -0.927231 7 C dxz 158 0.902655 6 C pz
216 -0.860943 8 Br pz 249 -0.847090 8 Br dxz
Vector 219 Occ=0.000000D+00 E= 1.165654D+00
MO Center= -5.8D-01, 7.2D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.814768 4 C s 39 10.934158 2 C s
184 -8.198925 7 C s 370 7.428915 12 C px
369 -6.916915 12 C s 282 6.585987 9 C s
156 5.941377 6 C px 315 -4.962397 10 C s
41 -4.834187 2 C py 371 -4.814349 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171776D+00
MO Center= -7.4D-01, -8.1D-03, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.729169 12 C s 126 15.124100 5 C s
340 -12.623427 11 C s 155 -12.231444 6 C s
184 10.744185 7 C s 282 -6.994199 9 C s
39 -5.513124 2 C s 127 -5.086283 5 C px
342 -5.090726 11 C py 97 -4.739268 4 C s
Vector 221 Occ=0.000000D+00 E= 1.176177D+00
MO Center= -6.9D-01, -5.4D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.777562 10 C s 340 -19.698994 11 C s
282 -17.095099 9 C s 126 15.989695 5 C s
369 14.392953 12 C s 97 -12.067678 4 C s
313 11.478981 10 C py 155 -11.256137 6 C s
184 10.787999 7 C s 39 -10.045230 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203792D+00
MO Center= -4.9D-01, -1.4D-02, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.174244 9 C s 311 -17.003587 10 C s
340 13.971685 11 C s 369 -10.984443 12 C s
39 10.576891 2 C s 184 -9.575436 7 C s
186 8.075544 7 C py 155 7.647342 6 C s
189 -7.373411 7 C px 160 6.750890 6 C px
Vector 223 Occ=0.000000D+00 E= 1.209956D+00
MO Center= -4.4D-01, 6.7D-01, -3.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.664138 12 C s 155 -16.751078 6 C s
126 -12.985052 5 C s 156 12.724169 6 C px
340 -10.875262 11 C s 370 10.682678 12 C px
39 10.201381 2 C s 282 -10.032119 9 C s
311 9.497477 10 C s 371 -9.072310 12 C py
Vector 224 Occ=0.000000D+00 E= 1.217894D+00
MO Center= -9.1D-01, 4.9D-01, -6.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.116415 2 C s 370 2.840195 12 C px
155 -2.639556 6 C s 41 -2.338188 2 C py
68 1.855543 3 C s 340 1.720548 11 C s
57 -1.654850 2 C dyz 144 -1.449497 5 C dyz
202 -1.452243 7 C dyz 189 -1.403850 7 C px
Vector 225 Occ=0.000000D+00 E= 1.220038D+00
MO Center= -1.4D+00, 1.1D+00, -1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.052895 6 C s 39 15.640735 2 C s
370 14.031468 12 C px 41 -12.492059 2 C py
68 11.617473 3 C s 340 8.135733 11 C s
14 -5.876995 1 O s 369 -5.565304 12 C s
69 -4.708526 3 C px 44 -4.603505 2 C px
Vector 226 Occ=0.000000D+00 E= 1.229044D+00
MO Center= 4.7D-02, 2.0D-01, -3.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.436353 12 C s 282 19.339208 9 C s
186 15.794913 7 C py 184 14.098402 7 C s
156 -13.474178 6 C px 189 11.244205 7 C px
157 10.644600 6 C py 39 9.257282 2 C s
97 -7.971722 4 C s 311 -7.204208 10 C s
Vector 227 Occ=0.000000D+00 E= 1.245098D+00
MO Center= -5.1D-01, -1.2D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.137017 5 C s 97 -10.335791 4 C s
156 -10.001366 6 C px 369 -9.885552 12 C s
370 -9.202931 12 C px 155 8.151772 6 C s
68 6.991682 3 C s 184 6.036570 7 C s
40 -4.765680 2 C px 185 4.637804 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249655D+00
MO Center= -6.5D-01, 4.9D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.655590 4 C s 369 -25.815928 12 C s
68 -23.700691 3 C s 39 21.127173 2 C s
157 20.219043 6 C py 371 -19.767633 12 C py
184 18.177621 7 C s 126 -16.752238 5 C s
186 14.929370 7 C py 40 14.179509 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266358D+00
MO Center= -1.0D+00, 1.1D+00, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 1.934731 9 C s 311 -1.589824 10 C s
142 -1.567341 5 C dxz 157 -1.397607 6 C py
84 -1.362908 3 C dxz 184 -1.323069 7 C s
340 1.250755 11 C s 376 1.244087 12 C pz
185 1.174239 7 C px 55 1.144134 2 C dxz
Vector 230 Occ=0.000000D+00 E= 1.268974D+00
MO Center= -7.2D-01, 2.1D-01, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.135129 9 C s 311 -25.816047 10 C s
369 -25.014210 12 C s 155 20.090102 6 C s
184 -18.327785 7 C s 185 18.346151 7 C px
340 17.787483 11 C s 157 -17.257227 6 C py
156 -15.744607 6 C px 370 -14.719900 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275605D+00
MO Center= -1.0D+00, 4.7D-01, -5.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.376431 6 C s 68 -19.724499 3 C s
369 -19.687038 12 C s 126 -18.518064 5 C s
39 15.302513 2 C s 40 14.356647 2 C px
97 14.236772 4 C s 370 -11.549509 12 C px
371 -10.909734 12 C py 156 -9.838759 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288291D+00
MO Center= -1.0D+00, -2.6D-01, -5.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 38.094922 7 C s 340 -36.849427 11 C s
157 25.339058 6 C py 371 -21.324410 12 C py
126 -19.943065 5 C s 311 19.828746 10 C s
282 -17.563275 9 C s 185 -16.336542 7 C px
39 15.031201 2 C s 155 -13.827020 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300794D+00
MO Center= -8.3D-01, 1.0D-01, -5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.943456 9 C dxz 387 1.581247 12 C dyz
84 -1.572667 3 C dxz 327 1.526084 10 C dxz
113 -1.333570 4 C dxz 173 -1.061655 6 C dyz
202 0.661799 7 C dyz 340 -0.635399 11 C s
385 0.581709 12 C dxz 42 -0.520792 2 C pz
Vector 234 Occ=0.000000D+00 E= 1.308027D+00
MO Center= -7.0D-01, 7.1D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.742866 7 C s 155 -14.356524 6 C s
39 -12.639708 2 C s 157 11.898504 6 C py
97 10.940281 4 C s 185 -10.466512 7 C px
98 -7.263702 4 C px 369 7.266253 12 C s
315 7.169782 10 C s 69 -6.413105 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311051D+00
MO Center= -2.4D-01, -3.7D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.769396 12 C s 126 7.861338 5 C s
311 -7.174818 10 C s 342 -7.183704 11 C py
97 -5.529492 4 C s 312 5.163023 10 C px
340 -4.244435 11 C s 39 -3.939610 2 C s
68 -3.726641 3 C s 130 -3.637735 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321665D+00
MO Center= -6.1D-01, 3.2D-01, -4.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.687922 3 C dyz 329 -1.593856 10 C dyz
376 -1.466505 12 C pz 265 1.451628 8 Br fxxz
171 1.278195 6 C dxz 162 1.134515 6 C pz
115 -1.088560 4 C dyz 327 1.079593 10 C dxz
358 -0.991781 11 C dyz 57 0.916249 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326295D+00
MO Center= -9.1D-01, 8.6D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.834087 6 C s 39 -9.464344 2 C s
68 9.399413 3 C s 315 -7.484615 10 C s
101 6.166049 4 C s 369 6.017131 12 C s
40 -5.502103 2 C px 126 -5.508831 5 C s
344 -5.088188 11 C s 184 4.622759 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341687D+00
MO Center= -7.0D-01, -3.5D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.156891 7 C s 311 12.359250 10 C s
126 -11.984502 5 C s 282 -10.709473 9 C s
157 10.142585 6 C py 315 -9.115130 10 C s
156 -8.094683 6 C px 283 8.047194 9 C px
130 7.717450 5 C s 41 7.376725 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353740D+00
MO Center= -1.7D-01, 4.1D-01, -2.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.397379 5 C py 156 10.321440 6 C px
126 -6.502938 5 C s 98 -5.830758 4 C px
185 -5.841004 7 C px 39 -5.430241 2 C s
97 -5.360849 4 C s 184 4.786874 7 C s
68 4.367349 3 C s 70 -4.110840 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360231D+00
MO Center= -7.3D-01, 1.3D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.783816 7 C dyz 162 1.728782 6 C pz
358 1.661395 11 C dyz 385 1.581508 12 C dxz
144 -1.399357 5 C dyz 113 1.358029 4 C dxz
327 -1.179693 10 C dxz 267 1.053203 8 Br fxyz
158 -1.044586 6 C pz 191 -0.986248 7 C pz
Vector 241 Occ=0.000000D+00 E= 1.372232D+00
MO Center= -4.3D-01, 3.0D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.898896 6 C s 97 15.935059 4 C s
126 -14.159007 5 C s 369 -13.790206 12 C s
311 -13.066853 10 C s 186 -11.878940 7 C py
283 -8.264341 9 C px 68 -8.103939 3 C s
315 7.351388 10 C s 185 5.973692 7 C px
Vector 242 Occ=0.000000D+00 E= 1.377976D+00
MO Center= -5.8D-01, 5.1D-01, -3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.773213 3 C s 39 19.804501 2 C s
126 -19.337903 5 C s 155 17.617558 6 C s
340 -12.558659 11 C s 371 -11.914420 12 C py
156 11.545748 6 C px 40 11.175541 2 C px
97 10.985064 4 C s 98 -8.187839 4 C px
Vector 243 Occ=0.000000D+00 E= 1.390002D+00
MO Center= -4.8D-01, 9.7D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.026496 10 C s 312 7.472919 10 C px
342 -6.830765 11 C py 340 -6.690051 11 C s
283 6.621098 9 C px 128 6.142709 5 C py
184 -5.833208 7 C s 69 -5.763800 3 C px
98 -5.571380 4 C px 282 -5.123698 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396765D+00
MO Center= -8.9D-01, -2.7D-01, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.374287 4 C s 68 -14.078620 3 C s
126 -8.612001 5 C s 282 6.782444 9 C s
39 5.519443 2 C s 40 5.522383 2 C px
99 -5.427227 4 C py 371 -4.757639 12 C py
70 4.218514 3 C py 127 4.041048 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404315D+00
MO Center= -1.4D-01, -5.9D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.385719 12 C px 342 14.743333 11 C py
312 -12.846812 10 C px 283 -11.402741 9 C px
126 10.686466 5 C s 155 -9.412192 6 C s
186 -8.209537 7 C py 156 8.054250 6 C px
157 -7.210119 6 C py 189 -7.234845 7 C px
Vector 246 Occ=0.000000D+00 E= 1.426004D+00
MO Center= -9.5D-01, 4.8D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.719775 6 C s 184 -16.741546 7 C s
369 -11.219549 12 C s 126 8.654550 5 C s
39 -8.305186 2 C s 185 7.856488 7 C px
157 -7.516326 6 C py 340 -7.240804 11 C s
311 6.495527 10 C s 98 -5.976647 4 C px
Vector 247 Occ=0.000000D+00 E= 1.436996D+00
MO Center= -7.7D-01, -1.2D-02, -5.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.374373 8 Br fxxz 200 2.251700 7 C dxz
356 -1.836226 11 C dxz 387 -1.673625 12 C dyz
86 1.253050 3 C dyz 300 1.094493 9 C dyz
42 1.062283 2 C pz 55 1.018624 2 C dxz
219 0.992118 8 Br pz 115 -0.956300 4 C dyz
Vector 248 Occ=0.000000D+00 E= 1.450861D+00
MO Center= -1.1D+00, 8.9D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.081791 4 C s 282 -8.677821 9 C s
40 -6.745093 2 C px 369 6.083550 12 C s
10 -5.672625 1 O s 370 5.533897 12 C px
340 5.353932 11 C s 14 -4.186857 1 O s
155 -4.135515 6 C s 312 4.111984 10 C px
Vector 249 Occ=0.000000D+00 E= 1.455987D+00
MO Center= -1.7D+00, 5.2D-01, -8.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.483211 3 C s 340 -9.734531 11 C s
39 -7.875419 2 C s 155 6.836158 6 C s
184 -4.447588 7 C s 189 3.660455 7 C px
14 3.550101 1 O s 313 3.496038 10 C py
287 -3.329439 9 C px 371 -3.211607 12 C py
Vector 250 Occ=0.000000D+00 E= 1.469323D+00
MO Center= -2.0D+00, 3.0D-01, -8.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.986579 12 C s 39 17.469343 2 C s
371 -12.291969 12 C py 184 10.143401 7 C s
41 -8.416255 2 C py 157 7.011487 6 C py
40 6.888083 2 C px 68 -6.613455 3 C s
282 -4.792968 9 C s 69 -4.534896 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479450D+00
MO Center= -8.8D-01, 3.7D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.929352 5 C py 282 -10.709299 9 C s
157 10.593104 6 C py 371 -10.191550 12 C py
41 -9.910279 2 C py 156 9.772714 6 C px
184 9.477443 7 C s 370 8.333032 12 C px
340 8.120922 11 C s 99 6.873373 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482968D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.963458 3 C s 39 -23.004753 2 C s
184 -12.147484 7 C s 97 -11.588482 4 C s
40 -10.762963 2 C px 10 -8.452171 1 O s
282 8.139347 9 C s 70 -6.789718 3 C py
371 6.759226 12 C py 369 6.559851 12 C s
Vector 253 Occ=0.000000D+00 E= 1.492704D+00
MO Center= -8.0D-01, 5.7D-01, -5.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.332817 4 C dyz 86 -1.962449 3 C dyz
300 1.965960 9 C dyz 329 -1.635063 10 C dyz
202 1.389326 7 C dyz 57 -1.368051 2 C dyz
68 1.371317 3 C s 142 -1.339706 5 C dxz
358 -1.335397 11 C dyz 144 1.302548 5 C dyz
Vector 254 Occ=0.000000D+00 E= 1.495109D+00
MO Center= -8.1D-01, 8.7D-03, -5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.970572 10 C dyz 356 -1.956483 11 C dxz
142 -1.768549 5 C dxz 113 1.735656 4 C dxz
162 1.731412 6 C pz 376 -1.697626 12 C pz
84 1.459243 3 C dxz 300 -1.442002 9 C dyz
327 1.425823 10 C dxz 115 1.241508 4 C dyz
Vector 255 Occ=0.000000D+00 E= 1.500318D+00
MO Center= -6.4D-01, -9.3D-02, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.612479 7 C s 282 -13.914703 9 C s
157 -9.502915 6 C py 369 -9.259365 12 C s
39 7.457864 2 C s 186 -6.987022 7 C py
371 6.064505 12 C py 284 -6.027852 9 C py
128 -5.914624 5 C py 340 5.012689 11 C s
Vector 256 Occ=0.000000D+00 E= 1.507688D+00
MO Center= -8.7D-01, 2.0D-01, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.200818 6 C s 370 -8.636732 12 C px
282 7.757035 9 C s 340 -6.288501 11 C s
371 -6.045984 12 C py 156 -4.787483 6 C px
342 -4.328230 11 C py 68 4.161048 3 C s
157 4.003285 6 C py 41 3.501531 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534964D+00
MO Center= -4.6D-01, 1.7D+00, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 18.981862 12 C px 156 18.035690 6 C px
184 -14.217691 7 C s 128 12.305329 5 C py
97 -11.856300 4 C s 41 -11.631533 2 C py
340 10.702319 11 C s 369 -9.604745 12 C s
68 9.230974 3 C s 315 -8.388101 10 C s
Vector 258 Occ=0.000000D+00 E= 1.548982D+00
MO Center= -1.3D+00, -9.7D-01, -7.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.710434 6 C s 369 -28.559163 12 C s
39 16.509122 2 C s 370 -14.674996 12 C px
126 -12.774043 5 C s 101 12.284786 4 C s
68 -11.364850 3 C s 156 -11.403642 6 C px
97 11.251057 4 C s 315 -11.241118 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558143D+00
MO Center= -4.4D-01, 1.7D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.187153 6 C px 370 22.772778 12 C px
369 16.468502 12 C s 186 -13.352303 7 C py
342 12.259145 11 C py 126 -10.620929 5 C s
155 -9.831489 6 C s 311 8.682756 10 C s
371 8.272196 12 C py 97 7.192949 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567882D+00
MO Center= -8.9D-01, 5.3D-02, -5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 43.020988 6 C s 369 -40.354814 12 C s
184 -31.662202 7 C s 282 25.198596 9 C s
39 24.888300 2 C s 311 -24.029897 10 C s
340 23.923619 11 C s 126 -22.457878 5 C s
68 -21.879882 3 C s 97 19.436996 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653179D+00
MO Center= -9.9D-01, 7.9D-01, -6.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.398363 10 C s 282 -7.545500 9 C s
369 6.857994 12 C s 340 -5.882914 11 C s
131 4.643946 5 C px 186 -4.535262 7 C py
74 -4.444156 3 C py 341 -4.166728 11 C px
156 3.910367 6 C px 155 -3.754773 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655754D+00
MO Center= -5.0D-01, 2.4D-01, -3.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.240056 6 C dyz 200 -2.282036 7 C dxz
387 -2.145007 12 C dyz 265 1.960337 8 Br fxxz
142 1.731610 5 C dxz 144 1.499934 5 C dyz
298 1.466413 9 C dxz 356 -1.439946 11 C dxz
113 -1.269510 4 C dxz 327 1.224570 10 C dxz
Vector 263 Occ=0.000000D+00 E= 1.671888D+00
MO Center= -7.3D-01, 6.6D-01, -4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.219067 11 C s 369 -7.036407 12 C s
126 -5.745553 5 C s 97 5.566590 4 C s
155 5.318927 6 C s 311 -5.259680 10 C s
161 4.438460 6 C py 103 4.063084 4 C py
375 3.795374 12 C py 371 3.761520 12 C py
Vector 264 Occ=0.000000D+00 E= 1.680831D+00
MO Center= -1.2D+00, 4.5D-01, -6.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.767043 4 C s 340 7.426126 11 C s
39 6.146645 2 C s 370 5.652904 12 C px
155 -5.321366 6 C s 126 -4.955929 5 C s
185 -4.966366 7 C px 157 4.361873 6 C py
156 4.190940 6 C px 68 -4.085629 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712791D+00
MO Center= -5.1D-01, -2.6D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.352014 12 C s 39 -5.878197 2 C s
126 -5.501078 5 C s 157 3.554116 6 C py
185 -3.568821 7 C px 287 -3.470288 9 C px
315 -3.476855 10 C s 41 3.299085 2 C py
430 3.256277 17 H s 282 -2.904126 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718540D+00
MO Center= -1.1D+00, 1.5D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.242958 6 C dxz 385 2.820578 12 C dxz
202 -2.671963 7 C dyz 358 2.085867 11 C dyz
298 -1.593741 9 C dxz 327 -1.543301 10 C dxz
144 1.438089 5 C dyz 300 -1.321282 9 C dyz
329 1.182408 10 C dyz 267 -1.151075 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.739915D+00
MO Center= -1.2D+00, 7.0D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.599908 6 C s 184 -7.871458 7 C s
311 -7.795893 10 C s 126 -6.991378 5 C s
340 6.651253 11 C s 369 -6.280824 12 C s
97 6.056706 4 C s 209 5.921164 8 Br s
282 4.818513 9 C s 68 -4.782159 3 C s
Vector 268 Occ=0.000000D+00 E= 1.759767D+00
MO Center= 1.6D-01, -1.2D-01, -1.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.339494 5 C s 157 -9.266680 6 C py
186 -8.335797 7 C py 189 7.355656 7 C px
97 -6.934271 4 C s 369 6.660375 12 C s
39 -6.609006 2 C s 210 -6.076025 8 Br s
209 -5.988521 8 Br s 371 5.924977 12 C py
Vector 269 Occ=0.000000D+00 E= 1.864976D+00
MO Center= -1.7D+00, 5.8D-01, -7.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.548383 12 C py 156 6.067258 6 C px
68 5.878018 3 C s 186 -5.871324 7 C py
40 -5.637330 2 C px 340 5.645101 11 C s
370 4.775016 12 C px 39 -4.564077 2 C s
369 4.467592 12 C s 157 -4.048786 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904563D+00
MO Center= -2.5D+00, 1.4D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.490353 2 C dyz 385 -1.951668 12 C dxz
28 -1.716821 1 O dyz 84 1.623616 3 C dxz
171 -1.614556 6 C dxz 144 -1.507744 5 C dyz
113 1.327414 4 C dxz 387 1.181934 12 C dyz
86 1.094867 3 C dyz 209 0.954089 8 Br s
Vector 271 Occ=0.000000D+00 E= 1.916281D+00
MO Center= 2.4D-01, 1.3D+00, -5.0D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.557041 8 Br s 241 -8.287820 8 Br dxx
210 7.069717 8 Br s 208 -6.956953 8 Br s
126 6.469210 5 C s 246 -6.291312 8 Br dzz
244 -5.904333 8 Br dyy 157 -4.055233 6 C py
247 -3.905112 8 Br dxx 250 -3.641854 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930395D+00
MO Center= 4.2D-01, -5.6D-01, -9.4D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.120695 8 Br s 126 -11.038112 5 C s
68 -9.613470 3 C s 282 -9.510189 9 C s
155 9.135904 6 C s 97 8.951893 4 C s
371 -8.622574 12 C py 157 8.409076 6 C py
340 -8.075224 11 C s 39 8.034424 2 C s
Vector 273 Occ=0.000000D+00 E= 1.942916D+00
MO Center= -4.2D-01, -1.7D+00, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.285742 8 Br s 210 11.344928 8 Br s
241 -9.786592 8 Br dxx 208 -9.024973 8 Br s
282 8.283448 9 C s 244 -8.220845 8 Br dyy
246 -8.211355 8 Br dzz 189 -5.313015 7 C px
247 -4.953468 8 Br dxx 312 -4.965476 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970306D+00
MO Center= 7.9D-01, -1.4D-01, 6.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.161269 8 Br s 210 15.333226 8 Br s
208 -13.962874 8 Br s 241 -13.910312 8 Br dxx
244 -12.974678 8 Br dyy 246 -12.401714 8 Br dzz
156 -9.417901 6 C px 282 8.603335 9 C s
252 -7.564644 8 Br dzz 340 7.530621 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990477D+00
MO Center= 2.2D+00, -8.0D-01, 6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -2.468412 8 Br dyz 239 2.427554 8 Br dyz
257 -2.355009 8 Br fxyz 267 1.706496 8 Br fxyz
97 -1.311068 4 C s 126 1.172884 5 C s
68 1.137119 3 C s 251 1.093162 8 Br dyz
157 -0.889648 6 C py 39 -0.751996 2 C s
Vector 276 Occ=0.000000D+00 E= 1.991298D+00
MO Center= -2.5D-01, 1.7D+00, -3.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.134388 4 C s 126 -9.825546 5 C s
68 -9.534591 3 C s 157 7.231555 6 C py
39 6.132552 2 C s 69 -5.922463 3 C px
112 -5.606492 4 C dxy 371 -5.398472 12 C py
83 -5.022275 3 C dxy 127 4.929050 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014492D+00
MO Center= -1.8D+00, 9.2D-01, -7.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.523079 2 C dxz 26 1.806009 1 O dxz
311 -1.745799 10 C s 257 -1.703759 8 Br fxyz
340 1.666809 11 C s 209 -1.573893 8 Br s
387 -1.429888 12 C dyz 282 1.365283 9 C s
267 1.258842 8 Br fxyz 86 1.180427 3 C dyz
Vector 278 Occ=0.000000D+00 E= 2.016755D+00
MO Center= -8.9D-01, -1.5D+00, -7.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.117221 10 C s 340 -11.172120 11 C s
209 11.073253 8 Br s 282 -9.322725 9 C s
184 6.532203 7 C s 369 6.373707 12 C s
157 5.442099 6 C py 283 5.415740 9 C px
185 -5.356178 7 C px 371 -5.367733 12 C py
Vector 279 Occ=0.000000D+00 E= 2.038337D+00
MO Center= 2.4D+00, -8.8D-01, 6.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.245877 8 Br fyyz 270 -2.150838 8 Br fyyz
262 -1.190318 8 Br fzzz 257 0.983199 8 Br fxyz
272 0.896360 8 Br fzzz 267 -0.623522 8 Br fxyz
255 0.492218 8 Br fxxz 265 -0.472578 8 Br fxxz
144 -0.391837 5 C dyz 385 -0.390416 12 C dxz
Vector 280 Occ=0.000000D+00 E= 2.065281D+00
MO Center= 2.7D-01, 7.1D-02, -1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.452408 8 Br s 210 4.468188 8 Br s
241 -3.731014 8 Br dxx 246 -3.691033 8 Br dzz
370 -3.694361 12 C px 340 -3.564750 11 C s
208 -3.495523 8 Br s 315 3.417888 10 C s
188 -3.170083 7 C s 244 -2.487430 8 Br dyy
Vector 281 Occ=0.000000D+00 E= 2.068629D+00
MO Center= 1.9D+00, -6.0D-01, 4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.148981 8 Br fxyz 267 -2.897607 8 Br fxyz
243 -1.630826 8 Br dxz 219 1.453989 8 Br pz
255 -1.390101 8 Br fxxz 237 1.334213 8 Br dxz
162 -1.068829 6 C pz 191 0.894786 7 C pz
55 0.883233 2 C dxz 245 -0.863578 8 Br dyz
Vector 282 Occ=0.000000D+00 E= 2.074893D+00
MO Center= 2.0D+00, -9.4D-01, 5.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.666850 8 Br pz 243 -2.622919 8 Br dxz
255 -2.241735 8 Br fxxz 257 -2.180257 8 Br fxyz
237 2.163511 8 Br dxz 216 1.529479 8 Br pz
270 -1.488437 8 Br fyyz 267 1.439922 8 Br fxyz
265 1.116231 8 Br fxxz 191 1.039604 7 C pz
Vector 283 Occ=0.000000D+00 E= 2.084105D+00
MO Center= 1.5D+00, -9.4D-01, 2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.948518 8 Br s 210 6.863898 8 Br s
244 -6.304541 8 Br dyy 208 -6.010729 8 Br s
282 5.891838 9 C s 184 -5.198012 7 C s
241 -5.059211 8 Br dxx 246 -4.921680 8 Br dzz
311 -4.867306 10 C s 340 4.303617 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107310D+00
MO Center= 7.6D-01, -3.1D-01, 2.5D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.924726 8 Br s 210 12.210107 8 Br s
369 -10.479265 12 C s 246 -9.728067 8 Br dzz
208 -9.551146 8 Br s 244 -8.509612 8 Br dyy
156 -8.245710 6 C px 241 -7.197333 8 Br dxx
370 -6.308226 12 C px 250 -5.591396 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.115997D+00
MO Center= 2.4D+00, -8.7D-01, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.903613 8 Br fxxz 265 -2.454462 8 Br fxxz
243 -1.660377 8 Br dxz 260 -1.416401 8 Br fyyz
249 1.344354 8 Br dxz 237 1.216814 8 Br dxz
219 1.156789 8 Br pz 376 -1.042007 12 C pz
262 -0.989668 8 Br fzzz 173 0.909717 6 C dyz
Vector 286 Occ=0.000000D+00 E= 2.125258D+00
MO Center= 1.4D+00, -6.8D-02, 2.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.424272 7 C px 155 4.520519 6 C s
169 3.022675 6 C dxx 141 2.791173 5 C dxy
383 -2.758961 12 C dxx 157 -2.563080 6 C py
186 -2.517789 7 C py 209 2.509405 8 Br s
315 -2.424288 10 C s 184 -2.399095 7 C s
Vector 287 Occ=0.000000D+00 E= 2.146338D+00
MO Center= 9.5D-01, -4.3D-01, 1.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.081369 8 Br s 155 6.974740 6 C s
186 -6.736542 7 C py 184 -6.528785 7 C s
218 5.334803 8 Br py 157 -5.136795 6 C py
210 4.904519 8 Br s 156 3.471865 6 C px
283 -3.420145 9 C px 93 -3.359239 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180457D+00
MO Center= -5.1D-01, 1.4D-01, -3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.544527 12 C dyy 97 -4.197834 4 C s
40 -3.951860 2 C px 68 3.939890 3 C s
282 -3.665220 9 C s 126 3.586193 5 C s
430 -3.295937 17 H s 297 -3.173010 9 C dxy
209 3.077305 8 Br s 315 -3.042303 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217972D+00
MO Center= 1.4D+00, -1.5D-01, 2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.414154 8 Br s 155 -9.083661 6 C s
186 7.552631 7 C py 340 6.532635 11 C s
282 6.118536 9 C s 218 -5.929494 8 Br py
210 5.608556 8 Br s 189 -5.188182 7 C px
156 -4.267766 6 C px 311 -3.582595 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249486D+00
MO Center= -7.7D-01, 6.3D-01, -4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.623249 8 Br s 140 8.047942 5 C dxx
420 -7.116139 16 H s 122 6.421452 5 C s
114 -5.775211 4 C dyy 410 5.292390 15 H s
93 -5.055046 4 C s 210 4.780356 8 Br s
126 -4.407846 5 C s 172 -4.409481 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.255024D+00
MO Center= 1.0D+00, -1.4D-01, 1.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.630833 8 Br s 210 7.370943 8 Br s
155 -6.531819 6 C s 244 -4.990863 8 Br dyy
208 -4.905485 8 Br s 400 -4.783040 14 H s
223 -4.737778 8 Br px 246 -4.650266 8 Br dzz
268 4.248106 8 Br fxzz 241 -4.072262 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.294941D+00
MO Center= -4.2D-01, -1.8D-01, -3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.578045 10 C dyy 209 7.523251 8 Br s
440 -7.535904 18 H s 307 7.155201 10 C s
354 -6.518893 11 C dxx 410 -5.591251 15 H s
450 5.537820 19 H s 336 -5.319706 11 C s
400 5.335582 14 H s 210 5.074579 8 Br s
Vector 293 Occ=0.000000D+00 E= 2.339281D+00
MO Center= 2.5D+00, -9.2D-01, 6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.578473 8 Br pz 216 15.224062 8 Br pz
222 -8.923076 8 Br pz 265 -8.664336 8 Br fxxz
270 -8.652922 8 Br fyyz 272 -8.653521 8 Br fzzz
255 -7.520766 8 Br fxxz 260 -7.488247 8 Br fyyz
262 -7.485394 8 Br fzzz 225 4.695154 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344905D+00
MO Center= -1.4D-01, -1.7D-01, -2.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.237851 8 Br s 210 10.406410 8 Br s
184 -8.819251 7 C s 223 -6.495369 8 Br px
39 -6.147668 2 C s 450 -6.153320 19 H s
217 -5.913186 8 Br px 354 5.893861 11 C dxx
189 -5.551236 7 C px 384 5.054962 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368256D+00
MO Center= -1.6D+00, 6.0D-01, -7.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.289569 1 O s 184 -6.955173 7 C s
390 -6.922901 13 H s 155 6.816882 6 C s
218 5.843253 8 Br py 140 5.215067 5 C dxx
420 -5.225412 16 H s 12 4.583658 1 O py
410 4.425339 15 H s 170 4.386884 6 C dxy
Vector 296 Occ=0.000000D+00 E= 2.407355D+00
MO Center= -2.0D-01, 2.1D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.050780 8 Br s 184 -7.140000 7 C s
10 -7.011088 1 O s 210 6.236816 8 Br s
218 5.910895 8 Br py 223 -5.099743 8 Br px
217 -4.207054 8 Br px 390 3.773297 13 H s
384 3.730237 12 C dxy 254 -3.588629 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438354D+00
MO Center= -2.2D+00, 7.7D-01, -9.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.545309 8 Br s 10 -10.433276 1 O s
39 -8.025294 2 C s 53 7.717095 2 C dxx
354 7.673721 11 C dxx 369 7.043023 12 C s
450 -6.942055 19 H s 440 6.862661 18 H s
68 6.828133 3 C s 311 6.243873 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484440D+00
MO Center= 1.1D-01, 4.6D-01, -1.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.209940 5 C s 97 -9.179085 4 C s
282 -7.986733 9 C s 140 -7.832722 5 C dxx
410 -7.568989 15 H s 209 7.486020 8 Br s
420 7.341031 16 H s 112 6.724967 4 C dxy
114 6.193848 4 C dyy 186 -5.778151 7 C py
Vector 299 Occ=0.000000D+00 E= 2.495933D+00
MO Center= 4.7D-01, -1.3D-01, -6.1D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.406682 8 Br s 210 8.898805 8 Br s
185 -7.865523 7 C px 246 -5.773975 8 Br dzz
184 -5.652338 7 C s 244 -5.673620 8 Br dyy
217 -5.592684 8 Br px 170 5.292633 6 C dxy
208 -5.315826 8 Br s 189 -5.009857 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541467D+00
MO Center= 1.1D+00, -4.7D-01, 1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.828024 8 Br py 215 11.927476 8 Br py
264 -7.863088 8 Br fxxy 184 7.271359 7 C s
221 -7.079063 8 Br py 269 -7.062940 8 Br fyyy
311 7.032582 10 C s 271 -6.982670 8 Br fyzz
209 -6.649360 8 Br s 210 -6.679174 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562459D+00
MO Center= -1.5D+00, 9.8D-01, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.827239 8 Br py 68 8.578032 3 C s
97 -8.347264 4 C s 215 7.339792 8 Br py
189 6.565796 7 C px 83 6.021040 3 C dxy
209 -5.986855 8 Br s 160 -5.654042 6 C px
54 5.622355 2 C dxy 112 5.639274 4 C dxy
Vector 302 Occ=0.000000D+00 E= 2.612743D+00
MO Center= -3.2D-01, 7.4D-02, -3.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.663518 8 Br s 217 9.335853 8 Br px
184 9.206166 7 C s 170 9.154799 6 C dxy
209 -8.994775 8 Br s 384 8.913652 12 C dxy
189 7.205266 7 C px 223 6.276745 8 Br px
155 -5.392259 6 C s 214 5.399994 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.632180D+00
MO Center= -7.9D-01, 6.4D-01, -4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.373611 8 Br pz 216 1.369256 8 Br pz
265 -1.030502 8 Br fxxz 272 -0.893221 8 Br fzzz
270 -0.885858 8 Br fyyz 222 -0.848033 8 Br pz
225 0.704615 8 Br pz 255 -0.646357 8 Br fxxz
154 0.637053 6 C pz 262 -0.638768 8 Br fzzz
Vector 304 Occ=0.000000D+00 E= 2.649370D+00
MO Center= -8.2D-01, -1.6D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.602517 7 C pz 310 0.591620 10 C pz
219 0.563783 8 Br pz 281 0.556975 9 C pz
38 -0.542479 2 C pz 306 -0.521000 10 C pz
96 -0.506560 4 C pz 179 -0.506854 7 C pz
191 0.507553 7 C pz 339 0.501403 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778779D+00
MO Center= -1.8D+00, 8.5D-01, -7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.895621 8 Br px 209 10.876046 8 Br s
214 6.821279 8 Br px 189 5.257543 7 C px
263 -4.248785 8 Br fxxx 210 -4.123508 8 Br s
266 -4.133744 8 Br fxyy 268 -4.143429 8 Br fxzz
220 -4.017442 8 Br px 39 3.957200 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791628D+00
MO Center= -1.6D+00, 4.0D-01, -8.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.093158 8 Br px 209 1.019319 8 Br s
376 -1.008487 12 C pz 67 0.920620 3 C pz
339 -0.863773 11 C pz 162 0.779145 6 C pz
63 -0.682476 3 C pz 335 0.646162 11 C pz
214 0.626881 8 Br px 368 -0.605070 12 C pz
Vector 307 Occ=0.000000D+00 E= 2.807416D+00
MO Center= -6.9D-01, -4.2D-01, -5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.981522 8 Br s 183 0.912047 7 C pz
310 -0.903195 10 C pz 96 -0.756261 4 C pz
217 -0.722655 8 Br px 306 0.670534 10 C pz
179 -0.666626 7 C pz 339 -0.656615 11 C pz
298 -0.563880 9 C dxz 92 0.553357 4 C pz
Vector 308 Occ=0.000000D+00 E= 2.813617D+00
MO Center= 2.7D-01, 7.8D-02, 1.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.965160 8 Br s 217 17.312832 8 Br px
214 9.916937 8 Br px 208 -6.560556 8 Br s
263 -6.417909 8 Br fxxx 241 -6.181224 8 Br dxx
282 6.206483 9 C s 268 -6.091586 8 Br fxzz
246 -5.899862 8 Br dzz 220 -5.814300 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.819237D+00
MO Center= -4.0D-01, 1.4D+00, -4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.080661 8 Br s 217 3.549600 8 Br px
214 2.033022 8 Br px 208 -1.345030 8 Br s
282 1.343547 9 C s 263 -1.302517 8 Br fxxx
241 -1.283794 8 Br dxx 268 -1.241992 8 Br fxzz
246 -1.199344 8 Br dzz 220 -1.189237 8 Br px
Vector 310 Occ=0.000000D+00 E= 2.838474D+00
MO Center= -8.4D-01, -5.8D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.102652 9 C pz 162 -0.821497 6 C pz
277 -0.786235 9 C pz 376 0.769391 12 C pz
368 0.764615 12 C pz 267 0.656204 8 Br fxyz
202 0.574483 7 C dyz 364 -0.539722 12 C pz
154 -0.531610 6 C pz 96 0.515033 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841741D+00
MO Center= -7.9D-01, 7.6D-01, -4.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.883891 5 C pz 67 -0.691109 3 C pz
310 0.690512 10 C pz 121 -0.628558 5 C pz
96 -0.587884 4 C pz 38 0.553182 2 C pz
339 -0.551569 11 C pz 63 0.498918 3 C pz
306 -0.493250 10 C pz 46 0.486369 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895369D+00
MO Center= -6.6D-01, 1.8D+00, -4.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.848728 12 C s 156 6.238667 6 C px
370 5.667844 12 C px 217 -5.438141 8 Br px
40 -4.641539 2 C px 155 -4.481843 6 C s
410 4.213986 15 H s 10 -4.128654 1 O s
68 3.921172 3 C s 189 -3.294470 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917292D+00
MO Center= -1.0D+00, -1.1D+00, -6.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.043927 8 Br s 155 -8.643404 6 C s
185 -6.355965 7 C px 39 6.224839 2 C s
217 5.192275 8 Br px 440 -4.981578 18 H s
157 4.648359 6 C py 184 4.573555 7 C s
370 4.064517 12 C px 208 -3.917091 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925398D+00
MO Center= -8.9D-01, 3.0D-01, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.030210 6 C pz 154 0.981896 6 C pz
38 -0.787066 2 C pz 368 0.780515 12 C pz
150 -0.650953 6 C pz 202 -0.609551 7 C dyz
183 -0.605389 7 C pz 281 -0.587029 9 C pz
376 -0.583072 12 C pz 34 0.545202 2 C pz
Vector 315 Occ=0.000000D+00 E= 3.026231D+00
MO Center= -7.2D-01, -5.0D-02, -4.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.127555 8 Br s 217 5.074637 8 Br px
184 4.084490 7 C s 156 -3.419221 6 C px
369 -3.265310 12 C s 370 -3.252451 12 C px
214 2.925561 8 Br px 430 -2.840816 17 H s
186 2.623519 7 C py 283 2.600889 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042583D+00
MO Center= -7.9D-01, 5.8D-01, -4.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.622930 9 C s 68 4.377135 3 C s
420 -4.122760 16 H s 157 3.721514 6 C py
127 3.646975 5 C px 340 -3.491619 11 C s
126 -3.443584 5 C s 341 -3.420706 11 C px
371 -3.406185 12 C py 450 -3.304733 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049612D+00
MO Center= -9.2D-01, 3.1D-01, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.725218 8 Br fxyz 191 0.716801 7 C pz
162 -0.645423 6 C pz 51 0.627226 2 C dyz
323 0.613449 10 C dyz 379 0.596230 12 C dxz
165 -0.529635 6 C dxz 350 0.514375 11 C dxz
138 0.506725 5 C dyz 202 0.501905 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065445D+00
MO Center= -1.0D+00, -9.9D-01, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.296597 8 Br s 184 4.778179 7 C s
217 3.955746 8 Br px 282 -3.640962 9 C s
214 2.239260 8 Br px 283 2.224466 9 C px
185 -2.164307 7 C px 341 2.088163 11 C px
430 -2.057251 17 H s 315 1.948086 10 C s
Vector 319 Occ=0.000000D+00 E= 3.079671D+00
MO Center= -3.8D-01, 1.6D+00, -2.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.154996 8 Br s 39 -5.390535 2 C s
370 -4.784650 12 C px 155 4.569555 6 C s
217 3.831808 8 Br px 218 -3.752136 8 Br py
184 3.627915 7 C s 127 3.564177 5 C px
156 -3.339307 6 C px 208 -2.561081 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.082813D+00
MO Center= -8.9D-01, 5.1D-01, -5.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.618836 8 Br s 39 -1.190595 2 C s
162 1.132509 6 C pz 376 -1.051193 12 C pz
370 -1.041522 12 C px 155 0.966618 6 C s
217 0.851802 8 Br px 184 0.813244 7 C s
218 -0.751704 8 Br py 127 0.746084 5 C px
Vector 321 Occ=0.000000D+00 E= 3.135026D+00
MO Center= -7.7D-01, 1.0D+00, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.121854 6 C pz 368 -0.969546 12 C pz
162 0.894599 6 C pz 158 -0.881246 6 C pz
376 -0.860544 12 C pz 372 0.802382 12 C pz
96 0.757849 4 C pz 67 -0.734740 3 C pz
150 -0.703483 6 C pz 115 -0.648549 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152032D+00
MO Center= -8.2D-01, -2.5D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.961959 7 C pz 339 -0.898873 11 C pz
387 -0.793670 12 C dyz 310 0.786747 10 C pz
329 0.754211 10 C dyz 173 0.737964 6 C dyz
356 -0.727019 11 C dxz 300 -0.689441 9 C dyz
281 -0.683164 9 C pz 38 0.678492 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207060D+00
MO Center= -1.7D+00, 9.2D-01, -8.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.097703 1 O s 68 -3.430737 3 C s
39 3.397280 2 C s 14 -3.024543 1 O s
156 2.832697 6 C px 40 2.329750 2 C px
155 2.259222 6 C s 186 -2.158425 7 C py
27 -1.858985 1 O dyy 29 -1.791779 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.209761D+00
MO Center= -9.4D-01, 2.5D-01, -5.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.813483 10 C dyz 107 -0.672412 4 C dxz
78 0.633484 3 C dxz 138 -0.634478 5 C dyz
294 0.582896 9 C dyz 329 -0.519410 10 C dyz
51 -0.514167 2 C dyz 358 0.481107 11 C dyz
350 0.453261 11 C dxz 202 0.448690 7 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215698D+00
MO Center= -8.0D-01, 2.4D-02, -5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.840426 10 C dxz 292 0.790230 9 C dxz
109 0.663623 4 C dyz 352 -0.599731 11 C dyz
298 -0.533006 9 C dxz 327 0.535537 10 C dxz
80 0.506533 3 C dyz 196 -0.506417 7 C dyz
368 0.484258 12 C pz 57 0.394723 2 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226191D+00
MO Center= -1.0D+00, 1.5D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.454222 7 C s 155 -4.324007 6 C s
340 4.110191 11 C s 68 4.021673 3 C s
282 3.884807 9 C s 186 3.333069 7 C py
10 -2.368370 1 O s 209 -2.379453 8 Br s
40 -2.283712 2 C px 440 -2.279520 18 H s
Vector 327 Occ=0.000000D+00 E= 3.256340D+00
MO Center= -9.8D-01, -8.6D-02, -5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.680165 6 C s 157 -4.550955 6 C py
185 3.895911 7 C px 370 -3.778540 12 C px
186 -3.551959 7 C py 184 -3.500729 7 C s
209 -3.452817 8 Br s 39 -3.307255 2 C s
371 2.559425 12 C py 41 2.432376 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297640D+00
MO Center= -8.7D-01, 1.8D+00, -4.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.926168 5 C dxz 86 0.905891 3 C dyz
80 -0.844035 3 C dyz 49 0.801128 2 C dxz
115 -0.719470 4 C dyz 142 -0.664829 5 C dxz
51 0.652983 2 C dyz 109 0.605188 4 C dyz
57 -0.481809 2 C dyz 55 -0.455249 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307360D+00
MO Center= -1.3D+00, 7.0D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.972948 1 O s 369 -5.614956 12 C s
155 5.480082 6 C s 68 -5.080728 3 C s
370 -5.089251 12 C px 156 -4.751222 6 C px
40 3.541330 2 C px 217 -3.374576 8 Br px
184 3.126017 7 C s 210 2.097386 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314774D+00
MO Center= -9.9D-01, -9.5D-02, -6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.515539 7 C s 126 6.134009 5 C s
39 -5.924114 2 C s 156 -5.455534 6 C px
369 -4.388249 12 C s 370 -4.205822 12 C px
340 -3.965047 11 C s 68 2.988688 3 C s
97 -2.887855 4 C s 311 -2.718557 10 C s
Vector 331 Occ=0.000000D+00 E= 3.317912D+00
MO Center= -7.7D-01, -9.8D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.910296 9 C dyz 300 -0.892399 9 C dyz
350 -0.809406 11 C dxz 356 0.747832 11 C dxz
196 -0.704045 7 C dyz 202 0.633916 7 C dyz
327 -0.602191 10 C dxz 321 0.598373 10 C dxz
184 0.568340 7 C s 165 -0.507614 6 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336021D+00
MO Center= -1.6D+00, 2.8D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.211175 1 O s 282 -3.392212 9 C s
40 3.319075 2 C px 340 -3.226353 11 C s
370 -3.123454 12 C px 410 -2.920700 15 H s
97 2.573473 4 C s 384 -2.568696 12 C dxy
170 -2.298773 6 C dxy 156 -1.888841 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356180D+00
MO Center= -1.0D+00, 1.4D-02, -6.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.808386 11 C dyz 196 -0.671972 7 C dyz
292 0.648582 9 C dxz 49 -0.609256 2 C dxz
381 -0.595555 12 C dyz 51 0.590680 2 C dyz
107 -0.565025 4 C dxz 329 0.567737 10 C dyz
358 -0.565140 11 C dyz 97 0.549266 4 C s
Vector 334 Occ=0.000000D+00 E= 3.360132D+00
MO Center= -8.4D-01, 8.4D-01, -5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.866601 4 C s 369 -5.120542 12 C s
10 4.641929 1 O s 156 -4.613097 6 C px
155 4.506962 6 C s 370 -3.509380 12 C px
69 -3.115858 3 C px 209 -3.104605 8 Br s
400 -3.063494 14 H s 40 2.933836 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371581D+00
MO Center= -5.8D-01, 9.6D-01, -3.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.879298 6 C dyz 78 0.833679 3 C dxz
138 0.765807 5 C dyz 187 0.602651 7 C pz
144 -0.599591 5 C dyz 84 -0.590050 3 C dxz
165 -0.539112 6 C dxz 194 -0.540709 7 C dxz
158 -0.527023 6 C pz 173 0.527144 6 C dyz
Vector 336 Occ=0.000000D+00 E= 3.378492D+00
MO Center= -8.2D-01, -1.0D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.624365 10 C s 155 -6.766896 6 C s
282 -6.220369 9 C s 430 -4.020576 17 H s
217 -3.983209 8 Br px 126 3.772729 5 C s
450 -3.678708 19 H s 283 3.344105 9 C px
369 3.360588 12 C s 185 -3.285853 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385107D+00
MO Center= -7.9D-01, 9.4D-01, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.039173 6 C dxy 384 2.936771 12 C dxy
68 2.862120 3 C s 209 -2.441037 8 Br s
369 2.411608 12 C s 217 -2.283187 8 Br px
440 2.051347 18 H s 39 -1.997730 2 C s
103 -1.742972 4 C py 54 1.719218 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395526D+00
MO Center= -1.1D+00, 5.8D-01, -5.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.396132 12 C s 155 5.825475 6 C s
68 -3.689621 3 C s 311 -3.623814 10 C s
282 -3.591121 9 C s 186 -3.362056 7 C py
39 3.229972 2 C s 97 -3.003013 4 C s
156 2.925925 6 C px 209 2.123294 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408590D+00
MO Center= -1.1D+00, 5.5D-01, -5.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.480085 12 C s 39 -4.860227 2 C s
340 -4.739485 11 C s 282 -3.845607 9 C s
155 3.452359 6 C s 40 -3.266249 2 C px
341 -3.224400 11 C px 97 -2.750139 4 C s
440 2.517535 18 H s 10 -2.371977 1 O s
Vector 340 Occ=0.000000D+00 E= 3.440587D+00
MO Center= -3.0D-01, 5.6D-01, -3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.418437 7 C s 282 -3.984808 9 C s
284 -2.811805 9 C py 39 -2.770162 2 C s
185 -2.706650 7 C px 370 -2.604754 12 C px
156 -2.563318 6 C px 209 2.402032 8 Br s
430 -2.322106 17 H s 311 2.307946 10 C s
Vector 341 Occ=0.000000D+00 E= 3.459823D+00
MO Center= -1.3D+00, 5.7D-01, -6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.875263 6 C pz 372 -0.794150 12 C pz
51 0.787114 2 C dyz 107 -0.772818 4 C dxz
55 0.763714 2 C dxz 352 -0.740048 11 C dyz
292 -0.736275 9 C dxz 49 -0.722053 2 C dxz
376 0.715795 12 C pz 162 -0.685506 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472639D+00
MO Center= -6.8D-01, -2.4D-01, -5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.612359 10 C s 282 -6.081700 9 C s
217 4.665296 8 Br px 369 4.648019 12 C s
155 -4.359163 6 C s 340 -3.912865 11 C s
126 3.503766 5 C s 39 -3.273403 2 C s
313 2.790226 10 C py 214 2.597802 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492362D+00
MO Center= -4.7D-01, -2.8D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.765264 10 C dxz 294 0.759625 9 C dyz
187 0.753000 7 C pz 285 -0.709291 9 C pz
196 0.695345 7 C dyz 171 -0.682357 6 C dxz
300 -0.641606 9 C dyz 165 0.629637 6 C dxz
372 -0.613657 12 C pz 78 -0.573074 3 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497800D+00
MO Center= -8.5D-01, -9.9D-02, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.603530 3 C s 97 -5.836625 4 C s
340 5.673609 11 C s 40 -4.355446 2 C px
217 -4.151180 8 Br px 311 -3.982526 10 C s
39 -3.597584 2 C s 370 3.264584 12 C px
70 -3.192096 3 C py 155 -3.198034 6 C s
Vector 345 Occ=0.000000D+00 E= 3.510819D+00
MO Center= -6.3D-01, 4.7D-01, -4.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.183469 11 C s 369 -6.830041 12 C s
311 -5.965614 10 C s 97 5.834754 4 C s
68 -5.606836 3 C s 126 -5.382141 5 C s
155 5.231496 6 C s 157 5.060252 6 C py
282 4.936007 9 C s 127 4.276529 5 C px
Vector 346 Occ=0.000000D+00 E= 3.529814D+00
MO Center= -1.2D+00, 6.4D-01, -6.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.882057 5 C s 371 -4.972675 12 C py
97 -3.528171 4 C s 10 3.036686 1 O s
40 3.016843 2 C px 99 2.904447 4 C py
156 -2.881416 6 C px 282 2.589635 9 C s
284 2.562594 9 C py 185 2.548143 7 C px
Vector 347 Occ=0.000000D+00 E= 3.530814D+00
MO Center= -1.0D+00, 6.0D-01, -5.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.912671 5 C s 371 -3.338325 12 C py
97 -2.330773 4 C s 10 2.095044 1 O s
40 2.097543 2 C px 156 -2.014102 6 C px
99 1.967492 4 C py 282 1.860661 9 C s
284 1.763876 9 C py 185 1.745410 7 C px
Vector 348 Occ=0.000000D+00 E= 3.547634D+00
MO Center= -8.2D-01, 2.8D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.327485 10 C s 369 10.241970 12 C s
97 -9.736671 4 C s 68 9.662758 3 C s
155 -9.126271 6 C s 282 -9.048404 9 C s
340 -6.445316 11 C s 370 6.301028 12 C px
156 5.999255 6 C px 184 5.165671 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568620D+00
MO Center= -8.8D-01, 1.7D-01, -5.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.983737 9 C dxz 84 0.900454 3 C dxz
113 0.861442 4 C dxz 292 0.850399 9 C dxz
327 -0.845145 10 C dxz 78 -0.755014 3 C dxz
381 0.752559 12 C dyz 107 -0.728754 4 C dxz
387 -0.727141 12 C dyz 321 0.685981 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580745D+00
MO Center= -8.7D-01, 1.1D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.367855 11 C s 97 -3.822467 4 C s
184 -3.663675 7 C s 311 -2.804984 10 C s
217 -2.676289 8 Br px 127 -2.593486 5 C px
39 -2.559558 2 C s 99 2.209391 4 C py
371 2.162077 12 C py 126 2.113194 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589312D+00
MO Center= -1.0D+00, 1.1D+00, -5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.021895 6 C dxz 57 0.968348 2 C dyz
165 -0.870126 6 C dxz 144 0.826092 5 C dyz
51 -0.760273 2 C dyz 86 0.723008 3 C dyz
55 0.716410 2 C dxz 138 -0.709674 5 C dyz
142 -0.688714 5 C dxz 49 -0.651445 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599307D+00
MO Center= -7.6D-01, 4.2D-01, -4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.158057 12 C dxz 162 1.014692 6 C pz
376 -0.932312 12 C pz 379 -0.917807 12 C dxz
171 0.772986 6 C dxz 115 -0.693781 4 C dyz
113 0.684321 4 C dxz 107 -0.677482 4 C dxz
109 0.670088 4 C dyz 329 -0.660044 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616618D+00
MO Center= -8.9D-01, -5.7D-01, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.058527 7 C dyz 162 0.965495 6 C pz
196 -0.930682 7 C dyz 358 0.878282 11 C dyz
356 -0.841539 11 C dxz 352 -0.815328 11 C dyz
385 0.817803 12 C dxz 379 -0.691402 12 C dxz
376 -0.682632 12 C pz 329 0.665786 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622494D+00
MO Center= -7.6D-01, 1.9D-01, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.898977 3 C s 39 -6.128556 2 C s
282 -5.938310 9 C s 369 5.326383 12 C s
156 4.961494 6 C px 184 4.751194 7 C s
155 -4.479548 6 C s 370 4.056792 12 C px
185 -3.068149 7 C px 340 2.970215 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632466D+00
MO Center= -1.0D+00, -2.1D-02, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.437503 5 C s 184 -4.322570 7 C s
97 -4.097963 4 C s 282 3.341544 9 C s
369 2.646968 12 C s 189 -2.535629 7 C px
127 -2.202016 5 C px 342 -2.158048 11 C py
160 1.996111 6 C px 10 1.955790 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657858D+00
MO Center= -1.0D+00, -5.0D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.286193 11 C dxz 387 1.267380 12 C dyz
381 -0.959221 12 C dyz 142 0.822709 5 C dxz
343 0.797674 11 C pz 329 -0.781530 10 C dyz
372 -0.746051 12 C pz 327 -0.724363 10 C dxz
173 0.709881 6 C dyz 350 -0.704406 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.672052D+00
MO Center= -7.3D-01, 5.5D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.906065 6 C s 369 -8.573647 12 C s
311 -7.495828 10 C s 97 7.228320 4 C s
282 6.153099 9 C s 126 -4.870924 5 C s
340 4.795040 11 C s 68 -4.535960 3 C s
370 -4.176331 12 C px 184 -4.105481 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691328D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.592857 2 C dxz 86 1.317486 3 C dyz
115 -1.235689 4 C dyz 142 1.147063 5 C dxz
158 1.138853 6 C pz 200 1.080800 7 C dxz
387 -1.022736 12 C dyz 372 -0.991542 12 C pz
42 0.973698 2 C pz 71 -0.960878 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717686D+00
MO Center= -9.8D-01, 6.4D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.176030 9 C dyz 200 1.081562 7 C dxz
329 -0.988970 10 C dyz 86 -0.899262 3 C dyz
115 0.887349 4 C dyz 144 0.871954 5 C dyz
138 -0.739973 5 C dyz 57 -0.728794 2 C dyz
113 -0.724653 4 C dxz 194 -0.674386 7 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727512D+00
MO Center= -1.2D+00, 5.1D-01, -6.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.182625 11 C s 157 -10.782059 6 C py
369 -9.786449 12 C s 371 9.592817 12 C py
126 9.439998 5 C s 185 6.374814 7 C px
184 -6.106154 7 C s 156 -5.248845 6 C px
282 4.979791 9 C s 128 -4.163493 5 C py
Vector 361 Occ=0.000000D+00 E= 3.740104D+00
MO Center= -9.9D-01, 7.3D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.703332 5 C s 39 -11.602656 2 C s
157 -9.533604 6 C py 371 9.383032 12 C py
97 -8.826447 4 C s 68 8.507817 3 C s
340 7.671780 11 C s 40 -6.101713 2 C px
185 5.685142 7 C px 311 -5.527453 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750206D+00
MO Center= -5.4D-01, 1.3D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.947458 7 C s 39 7.996291 2 C s
282 -6.820756 9 C s 155 -6.639999 6 C s
68 -6.413748 3 C s 311 6.315626 10 C s
97 6.166379 4 C s 340 -5.983519 11 C s
370 3.927299 12 C px 341 -3.819479 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775438D+00
MO Center= -1.3D+00, 5.0D-01, -7.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.994108 3 C s 39 6.802765 2 C s
126 -5.384179 5 C s 97 4.826450 4 C s
282 -4.342041 9 C s 184 4.257335 7 C s
155 3.599086 6 C s 369 -3.381064 12 C s
157 3.269389 6 C py 70 3.198750 3 C py
Vector 364 Occ=0.000000D+00 E= 3.777538D+00
MO Center= -1.8D+00, 7.7D-01, -7.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.747394 3 C s 39 4.497034 2 C s
126 -3.674605 5 C s 97 3.221326 4 C s
282 -2.881942 9 C s 184 2.799255 7 C s
155 2.590256 6 C s 369 -2.288211 12 C s
157 2.240935 6 C py 127 2.219977 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816560D+00
MO Center= -6.8D-01, -1.3D-01, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.479363 6 C dyz 387 -2.273395 12 C dyz
202 1.541183 7 C dyz 298 1.353398 9 C dxz
358 -1.219630 11 C dyz 327 1.189400 10 C dxz
142 1.176436 5 C dxz 55 1.112076 2 C dxz
171 -1.103916 6 C dxz 167 -1.085993 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834592D+00
MO Center= -9.7D-01, 1.5D+00, -5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.410941 7 C s 155 14.175173 6 C s
340 13.604855 11 C s 369 -13.196116 12 C s
311 -10.787282 10 C s 282 10.376722 9 C s
371 7.052490 12 C py 157 -6.629013 6 C py
341 5.382514 11 C px 185 4.405394 7 C px
Vector 367 Occ=0.000000D+00 E= 3.853168D+00
MO Center= -1.7D+00, 1.0D+00, -7.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.227024 12 C dxz 171 2.019731 6 C dxz
57 -1.790547 2 C dyz 144 1.259287 5 C dyz
155 1.235623 6 C s 369 -1.024355 12 C s
200 -0.993838 7 C dxz 173 0.968137 6 C dyz
379 -0.895370 12 C dxz 84 -0.890100 3 C dxz
Vector 368 Occ=0.000000D+00 E= 3.857111D+00
MO Center= -9.6D-01, -9.3D-01, -6.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.743627 6 C s 369 -13.313455 12 C s
39 9.749887 2 C s 126 -9.673751 5 C s
68 -8.062724 3 C s 97 7.825410 4 C s
184 -6.936661 7 C s 340 5.334627 11 C s
40 4.639512 2 C px 311 -4.513744 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879137D+00
MO Center= -6.5D-01, 2.8D-01, -4.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.378914 12 C s 155 -12.589337 6 C s
126 12.468442 5 C s 39 -12.313859 2 C s
68 11.421311 3 C s 97 -9.419671 4 C s
157 -9.109912 6 C py 127 -6.228625 5 C px
186 -4.482881 7 C py 156 4.331008 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909801D+00
MO Center= -8.6D-01, 7.7D-01, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.301538 12 C s 155 16.754531 6 C s
39 9.742307 2 C s 68 -9.151994 3 C s
184 -8.669736 7 C s 112 6.427689 4 C dxy
370 -6.452128 12 C px 40 6.206973 2 C px
97 6.082832 4 C s 156 -5.999246 6 C px
Vector 371 Occ=0.000000D+00 E= 3.933153D+00
MO Center= -9.5D-01, -6.0D-02, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.200678 7 C s 39 10.545476 2 C s
170 -9.290950 6 C dxy 282 -9.081885 9 C s
384 -8.997706 12 C dxy 311 7.715298 10 C s
326 7.666858 10 C dxy 155 -7.211132 6 C s
340 -7.122540 11 C s 97 6.706574 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954899D+00
MO Center= -1.1D+00, 2.3D+00, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.775587 14 H pz 408 -0.663412 14 H pz
415 0.649071 15 H pz 80 -0.552807 3 C dyz
86 0.547833 3 C dyz 418 -0.506450 15 H pz
109 -0.479611 4 C dyz 200 -0.443372 7 C dxz
173 0.365874 6 C dyz 84 -0.359034 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967476D+00
MO Center= -1.5D+00, -1.3D+00, -8.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832318 6 C pz 445 0.815245 18 H pz
376 -0.698569 12 C pz 448 -0.667306 18 H pz
191 -0.637224 7 C pz 323 0.594577 10 C dyz
329 -0.481838 10 C dyz 455 0.466219 19 H pz
387 -0.434236 12 C dyz 435 0.427695 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998397D+00
MO Center= -6.3D-01, 1.8D+00, -4.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.700061 14 H pz 408 -0.660804 14 H pz
86 0.618857 3 C dyz 415 -0.621309 15 H pz
418 0.562922 15 H pz 435 -0.510668 17 H pz
115 -0.504013 4 C dyz 300 0.486611 9 C dyz
438 0.487638 17 H pz 80 -0.472386 3 C dyz
Vector 375 Occ=0.000000D+00 E= 3.999950D+00
MO Center= -8.0D-01, -8.4D-01, -5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.754609 17 H pz 356 0.721759 11 C dxz
438 -0.676991 17 H pz 455 -0.622340 19 H pz
350 -0.596678 11 C dxz 458 0.578905 19 H pz
300 -0.557936 9 C dyz 387 0.529571 12 C dyz
294 0.520026 9 C dyz 173 -0.469956 6 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006720D+00
MO Center= -1.2D+00, 1.4D+00, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.044208 4 C s 68 5.990909 3 C s
112 5.124292 4 C dxy 410 -4.030525 15 H s
83 3.363589 3 C dxy 326 3.155459 10 C dxy
126 3.001073 5 C s 369 2.932824 12 C s
128 2.830609 5 C py 39 -2.780999 2 C s
Vector 377 Occ=0.000000D+00 E= 4.021236D+00
MO Center= -1.1D+00, -9.5D-01, -6.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.676317 10 C dyz 445 -0.645912 18 H pz
448 0.641795 18 H pz 455 0.609845 19 H pz
356 -0.606019 11 C dxz 458 -0.581717 19 H pz
142 0.520591 5 C dxz 425 0.482165 16 H pz
323 -0.479185 10 C dyz 435 0.467772 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041567D+00
MO Center= 1.5D-01, 9.4D-01, -1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.066794 6 C pz 425 -0.910761 16 H pz
376 -0.877135 12 C pz 428 0.856661 16 H pz
142 -0.782545 5 C dxz 136 0.645620 5 C dxz
129 -0.584335 5 C pz 191 -0.556736 7 C pz
455 0.506151 19 H pz 158 0.485260 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042356D+00
MO Center= -2.4D+00, 1.3D+00, -9.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.986953 2 C s 369 -5.283603 12 C s
97 3.800826 4 C s 365 2.946670 12 C s
282 -2.796597 9 C s 311 2.416087 10 C s
386 2.388637 12 C dyy 68 -2.329249 3 C s
430 -2.236510 17 H s 54 2.187093 2 C dxy
Vector 380 Occ=0.000000D+00 E= 4.045411D+00
MO Center= -9.3D-01, 5.4D-02, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.958200 6 C s 340 5.735750 11 C s
184 -5.497386 7 C s 369 -5.176355 12 C s
311 -4.568711 10 C s 140 3.808096 5 C dxx
126 -3.782865 5 C s 39 3.473817 2 C s
420 -3.406415 16 H s 97 3.298256 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065732D+00
MO Center= -8.5D-01, 3.6D-01, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.965396 6 C s 369 -6.070987 12 C s
126 -4.894855 5 C s 97 3.723665 4 C s
140 3.517595 5 C dxx 420 -3.459240 16 H s
370 -3.221391 12 C px 311 -2.880644 10 C s
39 2.624345 2 C s 122 2.583080 5 C s
Vector 382 Occ=0.000000D+00 E= 4.100320D+00
MO Center= -5.9D-01, 4.5D-01, -4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.624223 5 C s 97 -7.238583 4 C s
39 -6.843820 2 C s 68 5.579700 3 C s
430 -4.471373 17 H s 122 -4.170172 5 C s
140 -4.101515 5 C dxx 157 -4.057003 6 C py
299 3.857060 9 C dyy 420 3.756053 16 H s
Vector 383 Occ=0.000000D+00 E= 4.122743D+00
MO Center= -8.5D-01, -1.7D-01, -5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.871384 11 C s 311 -5.576621 10 C s
371 4.171602 12 C py 354 -3.884536 11 C dxx
450 3.900421 19 H s 184 -3.855676 7 C s
40 -3.575325 2 C px 170 3.126731 6 C dxy
10 -2.945623 1 O s 336 -2.955456 11 C s
Vector 384 Occ=0.000000D+00 E= 4.139175D+00
MO Center= -1.1D+00, 4.1D-01, -5.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.676610 9 C s 311 -11.715873 10 C s
369 -10.419213 12 C s 155 9.268446 6 C s
184 -8.693863 7 C s 68 -8.304108 3 C s
340 7.389628 11 C s 97 5.670573 4 C s
39 5.230025 2 C s 307 4.436791 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165031D+00
MO Center= -1.3D+00, 5.1D-01, -6.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.424590 11 C s 282 6.973739 9 C s
68 6.794186 3 C s 311 -6.684926 10 C s
126 5.475493 5 C s 184 -5.378847 7 C s
39 -4.880821 2 C s 369 -4.617325 12 C s
386 4.020150 12 C dyy 97 -3.905900 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201492D+00
MO Center= -6.9D-01, 4.7D-01, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.173918 4 C s 68 -5.430287 3 C s
311 5.263934 10 C s 93 -5.223588 4 C s
126 -4.061650 5 C s 307 -4.034050 10 C s
114 -3.396344 4 C dyy 111 -3.266080 4 C dxx
410 3.062293 15 H s 340 -2.981806 11 C s
Vector 387 Occ=0.000000D+00 E= 4.216539D+00
MO Center= -9.5D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.949617 10 C s 282 -5.589745 9 C s
340 -5.479776 11 C s 172 -3.332641 6 C dyy
184 3.321373 7 C s 157 2.996210 6 C py
297 2.726199 9 C dxy 83 -2.666922 3 C dxy
326 2.609771 10 C dxy 126 -2.576776 5 C s
Vector 388 Occ=0.000000D+00 E= 4.232913D+00
MO Center= -1.1D+00, 9.2D-03, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.438448 6 C s 68 -5.921407 3 C s
282 -5.784679 9 C s 126 -5.720169 5 C s
97 4.877638 4 C s 369 4.450345 12 C s
340 -3.840611 11 C s 170 -3.120291 6 C dxy
186 -2.994657 7 C py 420 2.924694 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261303D+00
MO Center= -8.2D-01, -2.2D-01, -5.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.728831 7 C s 68 -5.915228 3 C s
282 -5.727742 9 C s 39 5.672426 2 C s
369 -4.664535 12 C s 354 3.740508 11 C dxx
40 3.522709 2 C px 450 -3.434192 19 H s
140 3.214155 5 C dxx 217 3.208098 8 Br px
Vector 390 Occ=0.000000D+00 E= 4.269691D+00
MO Center= -2.4D+00, 2.1D-01, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.692689 10 C s 41 3.146141 2 C py
68 -2.781870 3 C s 315 -2.721029 10 C s
186 2.498190 7 C py 283 2.442866 9 C px
371 2.333961 12 C py 101 2.200845 4 C s
140 2.162061 5 C dxx 184 -2.025102 7 C s
Vector 391 Occ=0.000000D+00 E= 4.287721D+00
MO Center= -9.8D-01, 1.5D+00, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.729754 4 C s 369 -3.461399 12 C s
126 -3.182531 5 C s 184 3.042775 7 C s
450 -3.017420 19 H s 420 -2.828678 16 H s
41 -2.704204 2 C py 155 -2.715004 6 C s
122 2.677365 5 C s 127 2.688426 5 C px
Vector 392 Occ=0.000000D+00 E= 4.315168D+00
MO Center= -1.2D+00, 1.2D+00, -6.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.704443 6 C s 369 -4.152842 12 C s
97 4.108346 4 C s 69 -3.873354 3 C px
283 -3.879502 9 C px 98 -3.625965 4 C px
311 -3.636022 10 C s 312 -3.352488 10 C px
186 -2.976190 7 C py 340 2.745457 11 C s
Vector 393 Occ=0.000000D+00 E= 4.353886D+00
MO Center= -3.4D-01, 8.4D-01, -3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.385232 6 C s 128 5.830104 5 C py
369 5.419825 12 C s 98 -4.624850 4 C px
157 4.509263 6 C py 41 -4.222131 2 C py
69 -4.076728 3 C px 156 3.787590 6 C px
186 3.738708 7 C py 283 3.643301 9 C px
Vector 394 Occ=0.000000D+00 E= 4.367423D+00
MO Center= -1.1D+00, 8.6D-01, -5.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.080839 5 C s 41 5.636752 2 C py
369 5.445251 12 C s 69 4.513304 3 C px
39 4.214675 2 C s 98 4.199282 4 C px
128 -4.007496 5 C py 68 -3.768585 3 C s
297 -3.487941 9 C dxy 155 -3.388460 6 C s
Vector 395 Occ=0.000000D+00 E= 4.387337D+00
MO Center= -7.1D-01, -3.9D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.158107 6 C px 370 8.585799 12 C px
186 -7.203538 7 C py 342 7.207386 11 C py
312 -5.837529 10 C px 39 5.671984 2 C s
340 -5.581880 11 C s 283 -5.366550 9 C px
311 4.046353 10 C s 128 3.911916 5 C py
Vector 396 Occ=0.000000D+00 E= 4.407919D+00
MO Center= -1.9D+00, -4.0D-01, -9.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.140513 12 C px 156 7.963710 6 C px
342 5.808930 11 C py 155 -5.361214 6 C s
126 4.670119 5 C s 371 4.609570 12 C py
186 -4.381141 7 C py 157 -4.140416 6 C py
312 -3.952878 10 C px 283 -3.211208 9 C px
Vector 397 Occ=0.000000D+00 E= 4.420127D+00
MO Center= -1.9D-01, 2.3D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.543433 12 C px 156 8.192024 6 C px
41 -5.585718 2 C py 128 5.401959 5 C py
218 4.668893 8 Br py 198 4.543588 7 C dxx
217 -3.926656 8 Br px 186 -3.759372 7 C py
98 -3.649669 4 C px 70 -2.965066 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452488D+00
MO Center= -3.3D-01, 6.1D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.558470 7 C s 218 5.644338 8 Br py
420 4.794724 16 H s 140 -4.744879 5 C dxx
39 -4.257052 2 C s 410 -4.139968 15 H s
450 -4.089692 19 H s 217 4.013136 8 Br px
354 3.878347 11 C dxx 180 -3.673060 7 C s
Vector 399 Occ=0.000000D+00 E= 4.463987D+00
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.668237 8 Br pz 216 21.233537 8 Br pz
255 -14.238959 8 Br fxxz 260 -14.276884 8 Br fyyz
262 -14.290769 8 Br fzzz 265 -10.029211 8 Br fxxz
270 -9.992659 8 Br fyyz 272 -9.975106 8 Br fzzz
222 -9.247275 8 Br pz 225 4.002057 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587673D+00
MO Center= -3.9D-01, -4.6D-01, -3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.187465 8 Br py 215 7.625173 8 Br py
340 6.906350 11 C s 384 6.427940 12 C dxy
184 -6.281466 7 C s 170 6.032697 6 C dxy
217 -5.854450 8 Br px 357 -5.661819 11 C dyy
307 5.333104 10 C s 336 -5.271452 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606121D+00
MO Center= 1.4D+00, -5.9D-01, 2.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.601361 8 Br py 215 18.614991 8 Br py
259 -12.267049 8 Br fyyy 261 -12.252705 8 Br fyzz
254 -12.147580 8 Br fxxy 271 -9.357355 8 Br fyzz
269 -9.301416 8 Br fyyy 264 -9.100627 8 Br fxxy
221 -8.418995 8 Br py 184 4.755871 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632435D+00
MO Center= -4.8D-01, 5.8D-01, -3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.589981 8 Br py 215 8.369732 8 Br py
126 7.282337 5 C s 97 -6.507413 4 C s
39 -5.768452 2 C s 259 -5.624045 8 Br fyyy
254 -5.561785 8 Br fxxy 261 -5.485752 8 Br fyzz
170 5.080989 6 C dxy 369 4.923653 12 C s
Vector 403 Occ=0.000000D+00 E= 4.640374D+00
MO Center= -5.1D-01, 1.2D-01, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.493876 8 Br py 215 7.260926 8 Br py
39 5.678470 2 C s 169 -5.198470 6 C dxx
151 -4.999574 6 C s 155 5.002615 6 C s
254 -4.829509 8 Br fxxy 261 -4.784177 8 Br fyzz
383 4.807442 12 C dxx 259 -4.752843 8 Br fyyy
Vector 404 Occ=0.000000D+00 E= 4.706113D+00
MO Center= -5.6D-01, 1.0D+00, -3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.472403 6 C s 68 -6.054698 3 C s
384 -5.812779 12 C dxy 170 -5.300357 6 C dxy
97 5.154096 4 C s 56 -5.101192 2 C dyy
83 4.976958 3 C dxy 151 -4.886445 6 C s
143 4.472741 5 C dyy 383 4.352996 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.735802D+00
MO Center= -8.3D-01, 3.7D-01, -5.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.680107 5 C s 68 3.397183 3 C s
170 3.410749 6 C dxy 209 -2.885886 8 Br s
218 2.821412 8 Br py 64 -2.351250 3 C s
56 2.338279 2 C dyy 143 -2.280145 5 C dyy
155 -2.168554 6 C s 39 -2.134322 2 C s
Vector 406 Occ=0.000000D+00 E= 4.807664D+00
MO Center= 1.3D-01, -8.5D-01, -2.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.491746 8 Br px 210 -9.982091 8 Br s
214 8.912471 8 Br px 282 8.609613 9 C s
369 -7.175348 12 C s 189 6.646929 7 C px
253 -6.165970 8 Br fxxx 258 -5.959223 8 Br fxzz
209 -5.817036 8 Br s 155 5.632836 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875491D+00
MO Center= -1.2D-01, 5.9D-01, -2.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.728402 8 Br px 214 9.550093 8 Br px
210 -8.444483 8 Br s 253 -6.489758 8 Br fxxx
258 -6.215897 8 Br fxzz 256 -6.153023 8 Br fxyy
209 -5.112069 8 Br s 268 -4.995880 8 Br fxzz
189 4.956945 7 C px 266 -4.706304 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924033D+00
MO Center= -3.2D-01, -1.8D-01, -3.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.354539 8 Br px 210 -4.518374 8 Br s
214 3.389788 8 Br px 209 -3.111956 8 Br s
189 2.911847 7 C px 155 2.589535 6 C s
253 -2.582059 8 Br fxxx 258 -2.339017 8 Br fxzz
256 -2.220247 8 Br fxyy 184 -2.124713 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032638D+00
MO Center= -1.3D+00, 1.5D-01, -7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.293897 8 Br px 214 15.924446 8 Br px
258 -9.884136 8 Br fxzz 256 -9.820178 8 Br fxyy
253 -9.640053 8 Br fxxx 209 8.629719 8 Br s
266 -8.498210 8 Br fxyy 268 -8.494148 8 Br fxzz
263 -8.009940 8 Br fxxx 220 -7.530318 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.033169D+00
MO Center= -9.1D-01, -4.2D-02, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.455214 8 Br px 214 17.099534 8 Br px
258 -10.611538 8 Br fxzz 256 -10.542899 8 Br fxyy
253 -10.353973 8 Br fxxx 209 9.295543 8 Br s
266 -9.128478 8 Br fxyy 268 -9.126996 8 Br fxzz
263 -8.602987 8 Br fxxx 220 -8.087550 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110156D+00
MO Center= -8.0D-01, 2.1D+00, -4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.582897 8 Br px 214 4.112740 8 Br px
256 -2.652888 8 Br fxyy 189 2.585129 7 C px
258 -2.492912 8 Br fxzz 253 -2.452277 8 Br fxxx
155 2.415475 6 C s 112 2.380768 4 C dxy
210 -2.352501 8 Br s 370 -2.229546 12 C px
Vector 412 Occ=0.000000D+00 E= 5.141840D+00
MO Center= -7.6D-01, -6.6D-01, -5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.988804 8 Br px 214 10.354463 8 Br px
209 10.191142 8 Br s 258 -6.332606 8 Br fxzz
256 -6.269773 8 Br fxyy 253 -6.023264 8 Br fxxx
266 -5.769384 8 Br fxyy 268 -5.667567 8 Br fxzz
263 -5.609381 8 Br fxxx 220 -4.994040 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214016D+00
MO Center= 1.5D-01, 1.7D+00, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.926720 15 H s 140 -3.893407 5 C dxx
114 3.746445 4 C dyy 112 3.690911 4 C dxy
83 2.950382 3 C dxy 122 -2.857869 5 C s
93 2.674730 4 C s 420 2.512885 16 H s
157 2.492930 6 C py 369 -2.417227 12 C s
Vector 414 Occ=0.000000D+00 E= 5.224958D+00
MO Center= -1.1D+00, -4.8D-01, -6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.538329 10 C dyy 217 3.501381 8 Br px
297 3.472591 9 C dxy 354 -3.470519 11 C dxx
430 3.059173 17 H s 307 2.916756 10 C s
440 -2.585962 18 H s 450 2.518658 19 H s
157 2.260311 6 C py 326 2.246871 10 C dxy
Vector 415 Occ=0.000000D+00 E= 5.228978D+00
MO Center= -7.1D-01, -6.0D-01, -5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.692881 8 Br px 209 6.787651 8 Br s
214 6.383632 8 Br px 256 -3.791099 8 Br fxyy
258 -3.754522 8 Br fxzz 184 3.728772 7 C s
440 -3.662963 18 H s 326 3.531387 10 C dxy
253 -3.511838 8 Br fxxx 266 -3.453064 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318278D+00
MO Center= -8.3D-01, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.878145 12 C s 155 4.500952 6 C s
169 -4.185616 6 C dxx 383 4.124652 12 C dxx
152 3.096082 6 C px 54 -3.055495 2 C dxy
366 3.042943 12 C px 141 -2.938330 5 C dxy
172 2.921590 6 C dyy 282 2.890362 9 C s
Vector 417 Occ=0.000000D+00 E= 5.371004D+00
MO Center= -8.2D-01, 1.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.094417 6 C dxy 384 6.911583 12 C dxy
39 -4.978697 2 C s 126 4.333648 5 C s
184 -4.250098 7 C s 340 3.751663 11 C s
68 3.250477 3 C s 97 -3.097014 4 C s
182 2.815317 7 C py 338 -2.720715 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776149D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.339495 12 C py 369 4.695878 12 C s
39 -4.597459 2 C s 40 -4.501567 2 C px
340 4.356373 11 C s 68 3.782526 3 C s
384 3.375741 12 C dxy 155 -3.062119 6 C s
157 -2.959733 6 C py 170 2.625084 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.211556D+00
MO Center= -3.4D+00, 1.5D+00, -1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.166299 12 C px 155 -4.033486 6 C s
68 3.748549 3 C s 384 3.004699 12 C dxy
83 -2.914782 3 C dxy 56 2.692357 2 C dyy
156 2.585856 6 C px 369 2.592597 12 C s
41 -2.539252 2 C py 97 -2.258671 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880821D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.988127 1 O dyz 28 -1.215820 1 O dyz
57 0.544647 2 C dyz 84 0.286552 3 C dxz
398 0.258360 13 H pz 13 -0.246901 1 O pz
387 0.246307 12 C dyz 55 -0.200020 2 C dxz
86 0.162130 3 C dyz 385 -0.157242 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947170D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.001606 1 O dxz 26 -1.341536 1 O dxz
55 -0.784307 2 C dxz 13 -0.325978 1 O pz
385 0.308749 12 C dxz 387 0.301454 12 C dyz
86 -0.291909 3 C dyz 84 0.197074 3 C dxz
358 0.194343 11 C dyz 57 -0.170732 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.278932D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.820600 1 O s 369 -3.254780 12 C s
54 2.790353 2 C dxy 12 2.355079 1 O py
390 -2.045673 13 H s 340 1.950017 11 C s
35 -1.838345 2 C s 386 1.837176 12 C dyy
365 1.636416 12 C s 155 1.478518 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400935D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.699624 1 O s 68 -4.493705 3 C s
155 4.030681 6 C s 40 3.831673 2 C px
369 -3.156213 12 C s 35 -2.729510 2 C s
39 2.423537 2 C s 64 2.363992 3 C s
97 2.356430 4 C s 370 -2.322081 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506532D+00
MO Center= -3.7D+00, 1.4D+00, -1.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.413191 3 C s 11 -2.560688 1 O px
40 -2.433995 2 C px 41 -2.227839 2 C py
390 -1.922073 13 H s 370 1.904225 12 C px
44 -1.873294 2 C px 53 1.823546 2 C dxx
155 -1.589035 6 C s 14 -1.571075 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569811D+00
MO Center= -8.5D-01, 1.7D-01, -5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.669335 8 Br s 365 2.608572 12 C s
151 2.566593 6 C s 278 2.544026 9 C s
336 2.491661 11 C s 64 2.393777 3 C s
307 2.315563 10 C s 122 2.206384 5 C s
93 2.008367 4 C s 39 1.928293 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623844D+00
MO Center= -8.6D-01, 5.1D-01, -5.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.426817 3 C s 278 -3.082813 9 C s
93 3.063605 4 C s 307 -2.820075 10 C s
39 2.459319 2 C s 97 2.214490 4 C s
122 2.172713 5 C s 336 -2.082643 11 C s
68 2.001886 3 C s 184 -2.008629 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678405D+00
MO Center= -8.1D-01, 3.3D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.138454 2 C s 151 -2.900096 6 C s
184 -2.882838 7 C s 180 -2.730734 7 C s
35 2.674841 2 C s 122 -2.648311 5 C s
336 2.515732 11 C s 365 2.128970 12 C s
340 1.998448 11 C s 126 -1.826468 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734846D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.048019 12 C s 151 3.716174 6 C s
369 2.516919 12 C s 93 -2.439042 4 C s
278 -2.369325 9 C s 307 -2.315662 10 C s
155 2.102356 6 C s 64 -1.937648 3 C s
311 -1.859805 10 C s 382 -1.811661 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751893D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.837601 7 C s 122 -2.799789 5 C s
35 2.782918 2 C s 336 -2.744526 11 C s
39 2.121024 2 C s 184 2.066666 7 C s
278 2.027722 9 C s 97 -1.994855 4 C s
64 1.917792 3 C s 311 -1.881496 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911406D+00
MO Center= -8.9D-01, 5.2D-01, -5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.448017 2 C s 126 3.977663 5 C s
340 -3.680065 11 C s 184 -3.610275 7 C s
68 -3.148560 3 C s 122 2.726290 5 C s
282 2.619076 9 C s 35 2.493397 2 C s
336 -2.500632 11 C s 180 -2.060159 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926337D+00
MO Center= -8.3D-01, 2.7D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.602669 10 C s 369 5.261782 12 C s
155 -5.093207 6 C s 101 -3.994829 4 C s
311 -3.918956 10 C s 97 3.801857 4 C s
130 -3.664134 5 C s 282 3.479678 9 C s
68 -3.186119 3 C s 72 2.714452 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969288D+00
MO Center= -8.5D-01, 1.1D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.343375 7 C s 39 4.605175 2 C s
340 4.344068 11 C s 126 3.678300 5 C s
68 -3.343870 3 C s 282 -3.345023 9 C s
155 -3.231489 6 C s 369 -3.093378 12 C s
336 2.346369 11 C s 180 2.096086 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998505D+00
MO Center= -7.7D-01, 3.2D-01, -5.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.172557 4 C s 311 5.188110 10 C s
282 -4.919882 9 C s 68 -4.707872 3 C s
126 -3.082164 5 C s 184 2.962345 7 C s
340 -2.975189 11 C s 39 2.732365 2 C s
93 2.410203 4 C s 307 2.319389 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112378D+00
MO Center= -7.6D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.076769 6 C s 369 -8.727598 12 C s
184 -6.562661 7 C s 126 -6.269372 5 C s
39 6.210703 2 C s 340 5.786505 11 C s
68 -5.630409 3 C s 97 5.476801 4 C s
311 -5.224598 10 C s 282 5.116869 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020214D+01
MO Center= 2.3D+00, -8.9D-01, 5.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.433105 8 Br s 206 38.814874 8 Br s
209 33.612560 8 Br s 208 -20.114954 8 Br s
241 -18.046565 8 Br dxx 244 -17.194781 8 Br dyy
246 -17.108285 8 Br dzz 238 -13.464744 8 Br dyy
240 -13.500895 8 Br dzz 235 -13.005974 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781465D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.578548 1 O s 10 7.057128 1 O s
18 -3.331503 1 O dxx 23 -3.330117 1 O dzz
21 -3.307608 1 O dyy 39 2.988148 2 C s
14 -2.905859 1 O s 27 -2.845137 1 O dyy
24 -2.827434 1 O dxx 29 -2.835109 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454128D+01
MO Center= -8.6D-01, 1.7D-01, -5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.196232 7 C s 311 2.903361 10 C s
39 2.679164 2 C s 336 2.595581 11 C s
278 2.408872 9 C s 122 2.269440 5 C s
64 2.178439 3 C s 307 2.021706 10 C s
369 2.026199 12 C s 97 1.958752 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528617D+01
MO Center= -8.1D-01, 5.0D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.708561 4 C s 93 3.346265 4 C s
307 -3.065537 10 C s 311 -3.052579 10 C s
64 2.997158 3 C s 278 -2.869514 9 C s
89 -2.446140 4 C s 303 2.181830 10 C s
68 2.042939 3 C s 122 2.022005 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584737D+01
MO Center= -1.1D+00, 2.5D-01, -6.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.430268 12 C s 282 5.377895 9 C s
39 -5.119568 2 C s 340 -4.257714 11 C s
97 4.005902 4 C s 315 3.982060 10 C s
278 2.869487 9 C s 130 -2.616452 5 C s
101 -2.592653 4 C s 155 -2.523464 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587857D+01
MO Center= -5.5D-01, 8.4D-01, -4.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.699468 5 C s 155 5.582955 6 C s
68 5.475152 3 C s 184 -5.054627 7 C s
311 3.514975 10 C s 39 -3.449484 2 C s
122 -3.051771 5 C s 315 -2.961705 10 C s
101 2.940769 4 C s 118 2.740006 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596335D+01
MO Center= -9.1D-01, 2.4D-01, -5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.754493 9 C s 68 4.555331 3 C s
311 -4.568986 10 C s 97 -3.793776 4 C s
64 3.081289 3 C s 278 2.907153 9 C s
307 -2.910823 10 C s 93 -2.517322 4 C s
60 -2.447590 3 C s 274 -2.340290 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618214D+01
MO Center= -1.2D+00, -3.6D-02, -6.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.231190 11 C s 97 3.887366 4 C s
126 -3.896955 5 C s 336 3.893785 11 C s
311 -3.834457 10 C s 315 3.844737 10 C s
332 -2.914345 11 C s 101 -2.561749 4 C s
122 -2.528487 5 C s 184 2.484096 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628556D+01
MO Center= -1.0D+00, 5.5D-01, -5.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.602601 7 C s 39 4.350537 2 C s
151 -3.996576 6 C s 35 3.742000 2 C s
365 3.343398 12 C s 282 2.981823 9 C s
31 -2.649152 2 C s 147 2.407850 6 C s
315 2.316086 10 C s 361 -2.154589 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648018D+01
MO Center= -7.6D-01, 2.6D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.441564 12 C s 151 4.364629 6 C s
147 -2.754692 6 C s 361 -2.724677 12 C s
369 2.412203 12 C s 278 -2.267587 9 C s
169 -2.184914 6 C dxx 93 -2.049093 4 C s
155 2.055834 6 C s 383 -1.976441 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666357D+01
MO Center= -1.7D-01, -1.4D-01, -2.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.811086 7 C s 371 3.766357 12 C py
157 -3.653881 6 C py 198 -3.519938 7 C dxx
176 -3.450062 7 C s 122 -3.408079 5 C s
184 3.259475 7 C s 170 2.989771 6 C dxy
336 -2.758944 11 C s 35 2.621098 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708522D+01
MO Center= -9.3D-01, 4.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.479796 2 C s 184 -5.357617 7 C s
369 -4.984886 12 C s 155 4.915030 6 C s
340 4.389953 11 C s 126 -3.691181 5 C s
282 3.435308 9 C s 35 3.297893 2 C s
68 -3.309192 3 C s 311 -3.270110 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777151D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.263271 1 O s 6 5.239978 1 O s
2 -4.393605 1 O s 39 3.345393 2 C s
14 -3.181478 1 O s 1 2.724602 1 O s
24 -2.654620 1 O dxx 27 -2.646605 1 O dyy
68 -2.653659 3 C s 29 -2.624850 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823210D+01
MO Center= 2.5D+00, -9.2D-01, 6.5D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036307 8 Br s 229 -16.000792 8 Br dxx
232 -15.994994 8 Br dyy 234 -15.994740 8 Br dzz
205 15.446850 8 Br s 208 13.258648 8 Br s
207 5.781330 8 Br s 238 -4.162590 8 Br dyy
240 -4.164151 8 Br dzz 235 -4.125802 8 Br dxx
center of mass
--------------
x = 0.28873127 y = -0.08496496 z = -0.03149573
moments of inertia (a.u.)
------------------
1868.569044042259 1097.099047885037 -118.111570278583
1097.099047885037 3433.011022193978 30.884990727163
-118.111570278583 30.884990727163 5293.373028649411
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.799447 -0.480653 -0.480653 0.161858
1 0 1 0 0.603639 -1.242890 -1.242890 3.089419
1 0 0 1 -0.020399 2.267868 2.267868 -4.556135
2 2 0 0 -56.995140 -868.595636 -868.595636 1680.196131
2 1 1 0 -3.409015 258.365224 258.365224 -520.139464
2 1 0 1 0.227093 -28.785372 -28.785372 57.797837
2 0 2 0 -50.623163 -532.672109 -532.672109 1014.721054
2 0 1 1 -0.047036 7.034603 7.034603 -14.116243
2 0 0 2 -64.569832 -33.383680 -33.383680 2.197529
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848613 2.623864 -0.269786 -0.000003 -0.000212 -0.000130
2 C -4.273970 2.834901 -0.178777 0.000154 0.000111 0.000108
3 C -3.057263 5.125471 -0.130435 0.000068 0.000006 -0.000128
4 C -0.400322 5.214448 -0.037784 -0.000060 -0.000055 0.000052
5 C 1.011026 3.044318 0.003807 -0.000011 -0.000008 -0.000145
6 C -0.189081 0.652602 -0.045575 0.000209 -0.000079 0.000125
7 C 1.124013 -1.689794 -0.010478 -0.000341 0.000104 -0.000021
8 Br 4.746631 -1.742987 0.123114 0.000055 0.000072 0.000029
9 C -0.106164 -3.966921 -0.068601 0.000118 -0.000039 -0.000069
10 C -2.765352 -4.035358 -0.164390 0.000034 0.000029 0.000035
11 C -4.133999 -1.837499 -0.199126 0.000027 -0.000154 -0.000137
12 C -2.892035 0.527141 -0.140718 -0.000056 0.000076 0.000124
13 H -7.593311 4.281863 -0.266990 -0.000107 0.000145 0.000096
14 H -4.140244 6.862154 -0.162784 0.000029 0.000048 0.000012
15 H 0.530446 7.033234 -0.000781 0.000035 0.000078 -0.000016
16 H 3.044980 3.139003 0.075474 0.000021 0.000007 0.000025
17 H 0.960894 -5.705502 -0.039210 -0.000039 -0.000030 0.000024
18 H -3.713764 -5.844372 -0.210301 -0.000043 -0.000074 -0.000027
19 H -6.171439 -1.879196 -0.269799 -0.000091 -0.000025 0.000042
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.36 | 462.54 |
----------------------------------------
| WALL | 0.36 | 462.84 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -3034.88543274 -8.9D-06 0.00019 0.00005 0.00260 0.00835 18509.2
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36786 0.00012
2 Stretch 1 13 0.96181 0.00018
3 Stretch 2 3 1.37275 0.00008
4 Stretch 2 12 1.42357 0.00004
5 Stretch 3 4 1.40764 -0.00004
6 Stretch 3 14 1.08319 0.00003
7 Stretch 4 5 1.37006 0.00001
8 Stretch 4 15 1.08135 0.00009
9 Stretch 5 6 1.41628 0.00002
10 Stretch 5 16 1.07815 0.00002
11 Stretch 6 7 1.42114 -0.00017
12 Stretch 6 12 1.43277 0.00002
13 Stretch 7 8 1.91852 0.00006
14 Stretch 7 9 1.36995 0.00006
15 Stretch 9 10 1.40856 0.00001
16 Stretch 9 17 1.07959 0.00001
17 Stretch 10 11 1.37025 0.00001
18 Stretch 10 18 1.08114 0.00009
19 Stretch 11 12 1.41375 0.00019
20 Stretch 11 19 1.07904 0.00009
21 Bend 1 2 3 122.67782 0.00006
22 Bend 1 2 12 116.23963 -0.00006
23 Bend 2 1 13 109.48564 0.00003
24 Bend 2 3 4 119.91161 -0.00000
25 Bend 2 3 14 120.04688 0.00003
26 Bend 2 12 6 118.26676 -0.00004
27 Bend 2 12 11 121.34383 0.00008
28 Bend 3 2 12 121.08245 0.00000
29 Bend 3 4 5 121.13200 0.00001
30 Bend 3 4 15 119.03605 -0.00001
31 Bend 4 3 14 120.04151 -0.00003
32 Bend 4 5 6 120.28586 0.00002
33 Bend 4 5 16 120.38512 -0.00001
34 Bend 5 4 15 119.83193 0.00000
35 Bend 5 6 7 124.05299 -0.00002
36 Bend 5 6 12 119.32124 0.00002
37 Bend 6 5 16 119.32901 -0.00001
38 Bend 6 7 8 120.12174 -0.00013
39 Bend 6 7 9 122.31453 0.00012
40 Bend 6 12 11 120.38931 -0.00004
41 Bend 7 6 12 116.62570 0.00001
42 Bend 7 9 10 119.87736 -0.00001
43 Bend 7 9 17 120.04783 0.00003
44 Bend 8 7 9 117.56374 0.00001
45 Bend 9 10 11 120.44429 -0.00003
46 Bend 9 10 18 119.16519 0.00002
47 Bend 10 9 17 120.07479 -0.00002
48 Bend 10 11 12 120.34871 -0.00004
49 Bend 10 11 19 120.74629 0.00001
50 Bend 11 10 18 120.39052 0.00001
51 Bend 12 11 19 118.90499 0.00003
52 Torsion 1 2 3 4 -179.97633 0.00000
53 Torsion 1 2 3 14 0.04810 0.00001
54 Torsion 1 2 12 6 -179.99936 0.00000
55 Torsion 1 2 12 11 0.11100 0.00002
56 Torsion 2 3 4 5 0.04639 0.00001
57 Torsion 2 3 4 15 179.99512 -0.00000
58 Torsion 2 12 6 5 -0.08060 -0.00001
59 Torsion 2 12 6 7 -179.99047 0.00000
60 Torsion 2 12 11 10 179.91195 -0.00001
61 Torsion 2 12 11 19 -0.13538 -0.00002
62 Torsion 3 2 1 13 -0.83327 -0.00005
63 Torsion 3 2 12 6 0.11481 0.00001
64 Torsion 3 2 12 11 -179.77483 0.00003
65 Torsion 3 4 5 6 -0.01368 -0.00000
66 Torsion 3 4 5 16 -179.97888 0.00000
67 Torsion 4 3 2 12 -0.09799 -0.00001
68 Torsion 4 5 6 7 179.93489 -0.00001
69 Torsion 4 5 6 12 0.03213 0.00001
70 Torsion 5 4 3 14 -179.97805 0.00000
71 Torsion 5 6 7 8 0.22454 0.00003
72 Torsion 5 6 7 9 -179.78619 0.00003
73 Torsion 5 6 12 11 179.81014 -0.00003
74 Torsion 6 5 4 15 -179.96200 0.00000
75 Torsion 6 7 9 10 -0.06078 -0.00001
76 Torsion 6 7 9 17 179.99804 0.00000
77 Torsion 6 12 11 10 0.02464 0.00001
78 Torsion 6 12 11 19 179.97731 -0.00000
79 Torsion 7 6 5 16 -0.09953 -0.00001
80 Torsion 7 6 12 11 -0.09974 -0.00001
81 Torsion 7 9 10 11 -0.02136 -0.00000
82 Torsion 7 9 10 18 179.97524 -0.00000
83 Torsion 8 7 6 12 -179.87030 0.00001
84 Torsion 8 7 9 10 179.92875 -0.00001
85 Torsion 8 7 9 17 -0.01243 0.00000
86 Torsion 9 7 6 12 0.11897 0.00001
87 Torsion 9 10 11 12 0.03837 -0.00000
88 Torsion 9 10 11 19 -179.91342 0.00001
89 Torsion 11 10 9 17 179.91980 -0.00001
90 Torsion 12 2 1 13 179.28289 -0.00004
91 Torsion 12 2 3 14 179.92645 -0.00001
92 Torsion 12 6 5 16 179.99771 0.00000
93 Torsion 12 11 10 18 -179.95819 0.00000
94 Torsion 14 3 4 15 -0.02932 -0.00001
95 Torsion 15 4 5 16 0.07279 0.00001
96 Torsion 17 9 10 18 -0.08360 -0.00001
97 Torsion 18 10 11 19 0.09002 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40601E-07
Largest S eigenvalue : 9.82322E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.90D-07 7.98D-07 1.84D-06 2.27D-06 3.30D-06 7.99D-06
8.38D-06 9.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 18510.5
Time prior to 1st pass: 18510.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8854279589 -3.94D+03 1.90D-05 4.69D-05 18689.3
d= 0,ls=0.0,diis 2 -3034.8854341133 -6.15D-06 3.36D-06 9.69D-07 18879.4
d= 0,ls=0.0,diis 3 -3034.8854338404 2.73D-07 2.18D-06 3.29D-06 19058.2
Total DFT energy = -3034.885433840423
One electron energy = -6000.231667499561
Coulomb energy = 2219.455174795344
Exchange-Corr. energy = -156.897388890031
Nuclear repulsion energy = 902.788447753825
Numeric. integr. density = 110.000011088273
Total iterative time = 547.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828846D+02
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251643D+01
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051407 8 Br s
209 -0.047514 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025846 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633371D+01
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998942 8 Br px 212 -0.045113 8 Br py
213 0.034904 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633026D+01
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999514 8 Br pz 211 -0.035174 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633010D+01
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999218 8 Br py 211 0.044871 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917647D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040216 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025490D+01
MO Center= -2.3D+00, 1.5D+00, -9.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452607 2 C s
39 0.045928 2 C s 35 0.039295 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023906D+01
MO Center= 6.0D-01, -8.9D-01, -6.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452531 7 C s
184 0.044256 7 C s 180 0.036521 7 C s
198 -0.029239 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020704D+01
MO Center= -1.0D-01, 3.5D-01, -2.5D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564807 6 C s 147 0.452108 6 C s
151 0.043532 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020126D+01
MO Center= -1.5D+00, 2.8D-01, -7.5D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564733 12 C s 361 0.452043 12 C s
365 0.042922 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019328D+01
MO Center= -6.2D-02, -2.1D+00, -3.6D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564040 9 C s 274 0.451822 9 C s
282 0.041500 9 C s 278 0.039637 9 C s
302 0.035267 10 C s 303 0.028344 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019031D+01
MO Center= -2.2D-01, 2.8D+00, -1.9D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562264 4 C s 89 0.450479 4 C s
59 0.054028 3 C s 97 0.047259 4 C s
60 0.043372 3 C s 93 0.036414 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018922D+01
MO Center= -1.5D+00, -2.1D+00, -8.6D-02, r^2= 9.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555586 10 C s 303 0.445120 10 C s
331 0.097369 11 C s 332 0.078079 11 C s
311 0.050854 10 C s 307 0.036220 10 C s
273 -0.035094 9 C s 274 -0.028002 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018761D+01
MO Center= -1.6D+00, 2.7D+00, -6.8D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562518 3 C s 60 0.450548 3 C s
88 -0.054074 4 C s 89 -0.043235 4 C s
68 0.041841 3 C s 64 0.040744 3 C s
155 0.027067 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018721D+01
MO Center= -2.2D+00, -1.0D+00, -1.0D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556588 11 C s 332 0.445752 11 C s
302 -0.097414 10 C s 303 -0.077949 10 C s
336 0.041002 11 C s 340 0.035476 11 C s
184 0.028231 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017991D+01
MO Center= 5.3D-01, 1.6D+00, 2.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564858 5 C s 118 0.452346 5 C s
122 0.043166 5 C s 126 0.031186 5 C s
184 0.030250 7 C s 39 0.029609 2 C s
157 0.028627 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701173D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943134 8 Br s 208 0.063572 8 Br s
209 -0.025642 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530021D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.029171 8 Br px 217 0.108349 8 Br px
210 -0.053086 8 Br s 215 -0.044776 8 Br py
189 0.044476 7 C px 256 -0.038470 8 Br fxyy
258 -0.038551 8 Br fxzz 253 -0.036285 8 Br fxxx
216 0.035862 8 Br pz 223 0.033991 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518883D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006865 8 Br pz 219 0.065281 8 Br pz
222 0.035997 8 Br pz 214 -0.035334 8 Br px
Vector 20 Occ=2.000000D+00 E=-6.518480D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013261 8 Br py 218 0.077393 8 Br py
214 0.043887 8 Br px 221 0.032173 8 Br py
259 -0.028186 8 Br fyyy 261 -0.028143 8 Br fyzz
254 -0.026706 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.644990D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.962007 8 Br dxx 234 -0.494918 8 Br dzz
232 -0.467525 8 Br dyy 230 -0.115657 8 Br dxy
231 0.101720 8 Br dxz 235 0.082803 8 Br dxx
240 -0.044960 8 Br dzz 238 -0.042621 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641824D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.668918 8 Br dxz 237 0.144282 8 Br dxz
233 -0.072642 8 Br dyz 229 -0.058640 8 Br dxx
234 0.058231 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.641525D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.667826 8 Br dxy 236 0.144629 8 Br dxy
232 -0.070002 8 Br dyy 229 0.067075 8 Br dxx
233 0.057710 8 Br dyz
Vector 24 Occ=2.000000D+00 E=-2.632611D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.843625 8 Br dyy 234 -0.828763 8 Br dzz
230 0.074015 8 Br dxy 238 0.072132 8 Br dyy
240 -0.070702 8 Br dzz 231 0.057207 8 Br dxz
Vector 25 Occ=2.000000D+00 E=-2.632609D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.672650 8 Br dyz 239 0.142702 8 Br dyz
231 0.071862 8 Br dxz 230 -0.058689 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.082240D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506272 1 O s 10 0.357734 1 O s
2 -0.172263 1 O s 35 0.138957 2 C s
39 0.126113 2 C s 1 -0.111639 1 O s
155 0.101545 6 C s 40 0.088241 2 C px
389 0.088417 13 H s 68 -0.083143 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951381D-01
MO Center= -5.5D-01, -4.3D-02, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236268 6 C s 365 0.205750 12 C s
180 0.199521 7 C s 278 0.154003 9 C s
336 0.141209 11 C s 122 0.133696 5 C s
307 0.130962 10 C s 207 0.114341 8 Br s
35 0.103430 2 C s 93 0.103715 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438590D-01
MO Center= -4.9D-01, 6.3D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210034 4 C s 64 0.208300 3 C s
278 -0.183535 9 C s 180 -0.177235 7 C s
207 -0.171114 8 Br s 35 0.164399 2 C s
122 0.146628 5 C s 307 -0.134350 10 C s
209 -0.122428 8 Br s 68 0.087758 3 C s
Vector 29 Occ=2.000000D+00 E=-8.141560D-01
MO Center= 1.0D-01, -6.4D-01, -2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360081 8 Br s 209 0.259352 8 Br s
336 -0.229247 11 C s 307 -0.176126 10 C s
365 -0.161272 12 C s 180 0.148646 7 C s
208 0.135118 8 Br s 122 0.125337 5 C s
340 -0.085999 11 C s 332 0.085131 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625324D-01
MO Center= -8.4D-01, 1.9D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227181 12 C s 278 -0.221970 9 C s
93 -0.205359 4 C s 307 -0.202539 10 C s
64 -0.181018 3 C s 151 0.159930 6 C s
207 0.105190 8 Br s 282 -0.085281 9 C s
361 -0.084298 12 C s 274 0.082750 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601640D-01
MO Center= -1.4D-01, 7.7D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.321233 8 Br s 35 0.225240 2 C s
122 -0.220416 5 C s 209 0.220471 8 Br s
151 -0.211815 6 C s 64 0.175762 3 C s
208 0.126337 8 Br s 6 -0.104214 1 O s
126 -0.085148 5 C s 118 0.081547 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223208D-01
MO Center= -3.9D-01, -2.1D-01, -3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265719 8 Br s 336 0.232040 11 C s
209 0.190111 8 Br s 180 -0.178206 7 C s
278 -0.168491 9 C s 122 0.157179 5 C s
35 -0.145844 2 C s 93 0.138669 4 C s
307 0.130719 10 C s 208 0.104828 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.528054D-01
MO Center= -1.3D+00, 7.6D-01, -6.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211485 3 C s 278 -0.187459 9 C s
122 -0.157904 5 C s 35 -0.146642 2 C s
68 0.125676 3 C s 151 0.119344 6 C s
7 -0.113639 1 O px 37 0.111392 2 C py
336 0.108909 11 C s 8 0.094641 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359356D-01
MO Center= -8.3D-01, 3.5D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233175 4 C s 307 -0.230742 10 C s
35 -0.122116 2 C s 180 0.116863 7 C s
151 -0.114467 6 C s 365 0.113955 12 C s
122 -0.108600 5 C s 338 0.096839 11 C py
124 0.095093 5 C py 336 0.091398 11 C s
Vector 35 Occ=2.000000D+00 E=-6.060745D-01
MO Center= -1.4D+00, 3.7D-01, -7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184082 7 C s 365 -0.182515 12 C s
7 0.171070 1 O px 207 -0.137385 8 Br s
152 0.134786 6 C px 336 0.132225 11 C s
11 0.127866 1 O px 3 0.117121 1 O px
36 -0.110306 2 C px 278 -0.097033 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593624D-01
MO Center= -1.2D+00, 5.3D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162878 11 C s 122 0.148461 5 C s
307 -0.137204 10 C s 93 -0.127461 4 C s
7 -0.120502 1 O px 8 0.110453 1 O py
182 -0.109505 7 C py 151 -0.107228 6 C s
279 0.105096 9 C px 390 0.093469 13 H s
Vector 37 Occ=2.000000D+00 E=-5.262362D-01
MO Center= -1.1D+00, 1.9D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123048 11 C px 65 0.117226 3 C px
367 0.114198 12 C py 450 0.101795 19 H s
94 -0.101051 4 C px 308 -0.098417 10 C px
180 0.097511 7 C s 207 -0.089846 8 Br s
420 -0.089885 16 H s 333 -0.089183 11 C px
Vector 38 Occ=2.000000D+00 E=-5.200927D-01
MO Center= -9.3D-01, 5.7D-01, -5.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153633 3 C py 280 -0.135638 9 C py
400 0.133914 14 H s 35 -0.127737 2 C s
124 -0.120944 5 C py 180 -0.119451 7 C s
430 0.111229 17 H s 62 0.110269 3 C py
338 0.110525 11 C py 64 0.107778 3 C s
Vector 39 Occ=2.000000D+00 E=-4.924769D-01
MO Center= -7.6D-01, 7.1D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140315 5 C px 7 -0.119112 1 O px
36 0.112900 2 C px 153 -0.113161 6 C py
309 -0.106051 10 C py 95 0.101003 4 C py
119 0.100868 5 C px 182 0.101255 7 C py
420 0.098515 16 H s 366 -0.096783 12 C px
Vector 40 Occ=2.000000D+00 E=-4.688946D-01
MO Center= -1.1D+00, 1.1D-01, -6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140048 9 C px 308 -0.134865 10 C px
366 0.132943 12 C px 94 0.125822 4 C px
152 -0.125380 6 C px 65 -0.105253 3 C px
7 0.104241 1 O px 275 0.097935 9 C px
304 -0.093863 10 C px 430 0.094209 17 H s
Vector 41 Occ=2.000000D+00 E=-4.484824D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156242 7 C py 66 -0.139621 3 C py
280 -0.139092 9 C py 367 -0.121429 12 C py
37 0.116333 2 C py 338 0.113069 11 C py
178 0.111669 7 C py 400 -0.110105 14 H s
62 -0.098926 3 C py 276 -0.098501 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360796D-01
MO Center= -2.1D+00, 1.1D+00, -9.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239907 1 O pz 13 0.209516 1 O pz
38 0.195146 2 C pz 5 0.163987 1 O pz
368 0.135964 12 C pz 34 0.126786 2 C pz
42 0.107863 2 C pz 67 0.101763 3 C pz
154 0.100845 6 C pz 364 0.086059 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.283769D-01
MO Center= -5.5D-01, -5.0D-01, -4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191856 11 C px 181 0.174837 7 C px
220 -0.172301 8 Br px 217 -0.157194 8 Br px
450 -0.137167 19 H s 333 0.133310 11 C px
177 0.115947 7 C px 449 -0.115308 19 H s
184 0.106154 7 C s 207 -0.104597 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.218651D-01
MO Center= -8.9D-01, 8.1D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196268 4 C py 309 0.160231 10 C py
124 -0.154743 5 C py 91 0.138363 4 C py
410 0.121638 15 H s 99 0.118810 4 C py
305 0.112419 10 C py 120 -0.110882 5 C py
338 -0.107183 11 C py 409 0.107346 15 H s
Vector 45 Occ=2.000000D+00 E=-4.066496D-01
MO Center= -1.3D+00, 3.2D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181674 1 O py 10 -0.161554 1 O s
12 0.143861 1 O py 123 -0.140918 5 C px
4 0.127635 1 O py 6 -0.124144 1 O s
280 0.120248 9 C py 430 -0.113012 17 H s
420 -0.100501 16 H s 119 -0.099434 5 C px
Vector 46 Occ=2.000000D+00 E=-3.927967D-01
MO Center= -9.7D-01, -1.1D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220032 1 O pz 13 0.194202 1 O pz
183 -0.175819 7 C pz 5 0.150347 1 O pz
154 -0.142569 6 C pz 281 -0.132603 9 C pz
179 -0.112604 7 C pz 187 -0.112056 7 C pz
219 -0.101745 8 Br pz 310 -0.098493 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.876470D-01
MO Center= -7.9D-01, 7.4D-01, -4.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.171983 4 C px 65 0.166016 3 C px
8 0.142789 1 O py 12 0.119313 1 O py
90 -0.119278 4 C px 61 0.117456 3 C px
123 0.114758 5 C px 220 0.113768 8 Br px
181 -0.108400 7 C px 7 0.106815 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596866D-01
MO Center= -7.9D-01, 3.0D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167304 2 C py 41 0.126886 2 C py
153 0.124913 6 C py 182 -0.123099 7 C py
338 0.123443 11 C py 367 -0.121481 12 C py
95 0.119608 4 C py 33 0.115944 2 C py
66 -0.113396 3 C py 124 -0.113163 5 C py
Vector 49 Occ=2.000000D+00 E=-3.509646D-01
MO Center= -5.5D-01, -2.0D-02, -4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150407 6 C px 366 -0.137463 12 C px
220 0.136619 8 Br px 337 0.126087 11 C px
217 0.123243 8 Br px 279 0.107686 9 C px
148 0.106580 6 C px 308 -0.105012 10 C px
450 -0.102844 19 H s 362 -0.096651 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392333D-01
MO Center= -7.6D-01, 1.1D+00, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192133 4 C pz 9 -0.167155 1 O pz
125 0.163142 5 C pz 13 -0.153784 1 O pz
67 0.141371 3 C pz 100 0.140046 4 C pz
92 0.124874 4 C pz 129 0.116372 5 C pz
281 -0.115392 9 C pz 5 -0.114619 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.215361D-01
MO Center= 3.0D-01, -8.1D-01, -1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297098 8 Br pz 222 0.228261 8 Br pz
339 -0.172573 11 C pz 225 0.167748 8 Br pz
310 -0.137680 10 C pz 343 -0.128528 11 C pz
368 -0.121509 12 C pz 335 -0.113132 11 C pz
314 -0.104381 10 C pz 183 0.103699 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927161D-01
MO Center= 2.3D+00, -8.7D-01, 5.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417235 8 Br py 221 0.342505 8 Br py
224 0.269840 8 Br py 215 -0.094964 8 Br py
186 -0.076229 7 C py 199 0.061075 7 C dxy
264 0.060543 8 Br fxxy 279 0.058639 9 C px
123 -0.058341 5 C px 269 0.058286 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.662401D-01
MO Center= -5.2D-02, 2.8D-01, -2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.256477 8 Br pz 222 0.196032 8 Br pz
225 0.177102 8 Br pz 154 -0.172593 6 C pz
67 0.150773 3 C pz 9 -0.143156 1 O pz
13 -0.135950 1 O pz 158 -0.128938 6 C pz
71 0.124717 3 C pz 183 -0.115057 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639816D-01
MO Center= -7.0D-01, -2.3D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.208912 12 C pz 281 0.192780 9 C pz
372 -0.163268 12 C pz 285 0.161139 9 C pz
96 0.149223 4 C pz 310 0.137019 10 C pz
364 -0.136400 12 C pz 154 -0.127059 6 C pz
277 0.127465 9 C pz 100 0.122069 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.199244D-01
MO Center= -8.0D-01, 5.7D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180600 5 C pz 129 0.166765 5 C pz
38 -0.163753 2 C pz 183 -0.153611 7 C pz
42 -0.149953 2 C pz 339 0.140993 11 C pz
13 0.139198 1 O pz 9 0.137469 1 O pz
67 -0.133376 3 C pz 71 -0.129138 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.742582D-02
MO Center= -8.1D-01, 4.0D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339846 7 C pz 347 0.310641 11 C pz
187 0.262337 7 C pz 343 0.246739 11 C pz
42 -0.243498 2 C pz 289 -0.209607 9 C pz
183 0.202441 7 C pz 129 -0.193791 5 C pz
339 0.188243 11 C pz 133 -0.186657 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.470038D-02
MO Center= -8.2D-01, 3.3D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418742 12 C pz 162 -0.379295 6 C pz
104 0.355456 4 C pz 75 -0.345046 3 C pz
318 -0.317961 10 C pz 289 0.295658 9 C pz
100 0.255684 4 C pz 314 -0.252776 10 C pz
158 -0.249260 6 C pz 372 0.243698 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.004008D-02
MO Center= -2.8D+00, 2.0D+00, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.670429 14 H s 74 -1.121053 3 C py
392 1.002289 13 H s 452 0.766386 19 H s
44 0.732663 2 C px 159 -0.701253 6 C s
160 0.702483 6 C px 374 -0.621963 12 C px
344 -0.605538 11 C s 43 -0.576019 2 C s
Vector 59 Occ=0.000000D+00 E=-1.379809D-02
MO Center= 1.2D+00, 1.3D-01, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.721861 8 Br s 402 -1.112342 14 H s
189 -1.106389 7 C px 226 -0.845430 8 Br px
422 -0.787493 16 H s 161 0.742961 6 C py
74 0.685335 3 C py 188 -0.664521 7 C s
375 0.602417 12 C py 442 0.599989 18 H s
Vector 60 Occ=0.000000D+00 E=-1.040277D-04
MO Center= -1.3D-01, -2.0D+00, -3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.549704 7 C px 210 -3.052349 8 Br s
315 -2.475413 10 C s 442 2.393841 18 H s
432 2.165324 17 H s 287 -2.037330 9 C px
317 1.713653 10 C py 422 1.662925 16 H s
72 -1.494502 3 C s 188 1.304131 7 C s
Vector 61 Occ=0.000000D+00 E= 4.110740D-03
MO Center= -9.2D-01, 2.6D+00, -4.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.070883 15 H s 103 -1.885809 4 C py
402 1.467118 14 H s 452 -1.362142 19 H s
44 -1.318898 2 C px 375 -1.311714 12 C py
102 -1.304706 4 C px 442 -1.231435 18 H s
392 -1.006401 13 H s 161 -0.935925 6 C py
Vector 62 Occ=0.000000D+00 E= 1.586253D-02
MO Center= -6.6D-01, 5.7D-01, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.755375 6 C pz 133 0.749937 5 C pz
191 0.637666 7 C pz 46 0.360939 2 C pz
42 0.345119 2 C pz 347 0.339967 11 C pz
104 -0.325567 4 C pz 289 -0.313273 9 C pz
129 0.281683 5 C pz 158 -0.250409 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.118899D-02
MO Center= -7.3D-01, -1.6D+00, -5.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.831559 17 H s 288 2.868720 9 C py
442 -2.723723 18 H s 210 -2.436474 8 Br s
287 -2.311370 9 C px 452 -2.242111 19 H s
412 -2.124326 15 H s 317 -2.095641 10 C py
189 2.077765 7 C px 101 1.924344 4 C s
Vector 64 Occ=0.000000D+00 E= 2.428716D-02
MO Center= -6.2D-01, 9.2D-01, -3.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.745288 16 H s 402 -3.689212 14 H s
131 -3.396808 5 C px 345 3.330421 11 C px
452 3.267328 19 H s 374 -2.282630 12 C px
74 2.181877 3 C py 442 -1.876180 18 H s
73 -1.861819 3 C px 432 -1.844389 17 H s
Vector 65 Occ=0.000000D+00 E= 4.062902D-02
MO Center= -5.8D-01, 1.1D+00, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.647306 14 H s 74 -2.663365 3 C py
101 2.386759 4 C s 210 2.280835 8 Br s
412 -1.847843 15 H s 392 -1.758063 13 H s
345 1.408003 11 C px 442 -1.412390 18 H s
44 -1.377568 2 C px 130 1.332460 5 C s
Vector 66 Occ=0.000000D+00 E= 4.233188D-02
MO Center= 2.4D-01, -2.9D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.695608 12 C pz 162 -1.348825 6 C pz
191 1.215361 7 C pz 347 -1.086670 11 C pz
228 -0.999750 8 Br pz 46 -0.881654 2 C pz
289 -0.885487 9 C pz 219 0.525086 8 Br pz
225 0.465627 8 Br pz 318 0.422095 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.840309D-02
MO Center= -4.5D-01, -1.2D+00, -4.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.926923 19 H s 210 4.727299 8 Br s
442 4.424758 18 H s 189 -3.277801 7 C px
345 -3.221464 11 C px 130 -3.140854 5 C s
317 3.054787 10 C py 422 3.052804 16 H s
131 -2.899255 5 C px 315 2.690444 10 C s
Vector 68 Occ=0.000000D+00 E= 5.184920D-02
MO Center= 5.0D-01, 7.5D-01, 3.7D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.256880 15 H s 210 4.755463 8 Br s
402 -4.394433 14 H s 189 -4.287541 7 C px
432 3.852067 17 H s 103 -3.652679 4 C py
422 -3.485488 16 H s 442 -2.547084 18 H s
74 2.530524 3 C py 131 2.042272 5 C px
Vector 69 Occ=0.000000D+00 E= 6.321048D-02
MO Center= -1.0D-01, 6.2D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.711938 12 C pz 228 1.241495 8 Br pz
347 -1.233844 11 C pz 46 -0.945384 2 C pz
75 -0.804989 3 C pz 318 0.744568 10 C pz
191 -0.725358 7 C pz 104 0.544878 4 C pz
219 -0.485280 8 Br pz 225 -0.471832 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.657411D-02
MO Center= -6.9D-01, 1.3D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.433821 10 C pz 104 1.412546 4 C pz
289 -1.320148 9 C pz 191 1.302446 7 C pz
46 1.204328 2 C pz 75 -1.167583 3 C pz
376 -0.499410 12 C pz 228 -0.447857 8 Br pz
162 -0.418063 6 C pz 133 -0.338771 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.913689D-02
MO Center= -7.6D-01, 4.2D-01, -4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.257799 6 C pz 376 -4.055287 12 C pz
191 -2.677067 7 C pz 46 2.546081 2 C pz
133 -1.849562 5 C pz 347 1.676616 11 C pz
75 -1.659319 3 C pz 289 1.584246 9 C pz
104 0.439325 4 C pz 225 0.414316 8 Br pz
Vector 72 Occ=0.000000D+00 E= 7.316041D-02
MO Center= -1.9D-02, 3.3D-01, -2.6D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.283177 8 Br s 189 -5.761529 7 C px
44 4.281002 2 C px 188 -4.253138 7 C s
102 3.358756 4 C px 412 -3.008485 15 H s
373 -2.929303 12 C s 315 2.903615 10 C s
226 -2.756378 8 Br px 130 -2.621665 5 C s
Vector 73 Occ=0.000000D+00 E= 7.830614D-02
MO Center= 9.6D-02, -2.3D-01, -1.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.019285 10 C s 189 4.989544 7 C px
442 4.545315 18 H s 402 -4.022208 14 H s
317 3.779784 10 C py 412 3.718661 15 H s
188 3.481550 7 C s 287 -3.357303 9 C px
74 2.883560 3 C py 130 2.775264 5 C s
Vector 74 Occ=0.000000D+00 E= 8.637704D-02
MO Center= -4.5D-01, 6.6D-01, -3.4D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.322054 10 C s 210 -6.563682 8 Br s
101 -6.499706 4 C s 189 5.889417 7 C px
73 5.022254 3 C px 344 4.339208 11 C s
130 -4.074218 5 C s 422 -3.763857 16 H s
316 2.412754 10 C px 72 2.281140 3 C s
Vector 75 Occ=0.000000D+00 E= 9.057668D-02
MO Center= -2.0D+00, 1.6D+00, -8.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.507424 7 C px 160 -5.440193 6 C px
44 -5.375174 2 C px 374 4.912927 12 C px
210 -4.802215 8 Br s 402 -4.280212 14 H s
74 4.161707 3 C py 161 3.624492 6 C py
422 -3.245724 16 H s 344 3.103148 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003803D-01
MO Center= 2.7D-01, -1.7D-01, -1.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.910399 10 C s 210 -7.950210 8 Br s
130 -7.051338 5 C s 101 -6.473654 4 C s
102 5.003561 4 C px 422 4.824482 16 H s
412 -4.188440 15 H s 344 4.153924 11 C s
373 -3.926913 12 C s 72 3.656900 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041376D-01
MO Center= -3.5D-01, -8.0D-01, -4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.871596 12 C pz 162 3.579011 6 C pz
46 2.835568 2 C pz 347 2.076271 11 C pz
133 -2.062443 5 C pz 191 -1.551418 7 C pz
75 -1.534122 3 C pz 228 1.098780 8 Br pz
318 -1.088338 10 C pz 104 0.930959 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089666D-01
MO Center= -9.0D-01, 4.0D+00, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.563666 15 H s 402 5.750155 14 H s
103 -5.458983 4 C py 74 -4.270916 3 C py
375 -4.081962 12 C py 161 -3.760839 6 C py
102 -3.445887 4 C px 315 -3.167423 10 C s
72 -2.998585 3 C s 44 -2.977824 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111439D-01
MO Center= -1.5D+00, -3.1D+00, -9.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.650246 10 C s 189 8.868320 7 C px
317 7.141787 10 C py 442 7.073998 18 H s
287 -6.906499 9 C px 210 -6.021375 8 Br s
72 -5.255815 3 C s 432 4.843986 17 H s
344 -4.166110 11 C s 346 -3.504712 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114752D-01
MO Center= -2.0D-01, 7.9D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.361763 6 C pz 191 -2.313774 7 C pz
133 -1.975027 5 C pz 289 1.739811 9 C pz
376 -1.386622 12 C pz 75 1.184183 3 C pz
318 -0.705705 10 C pz 228 0.676502 8 Br pz
315 -0.556374 10 C s 189 0.481373 7 C px
Vector 81 Occ=0.000000D+00 E= 1.155790D-01
MO Center= -2.7D-01, 9.9D-02, -3.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.130690 10 C s 101 -14.435565 4 C s
130 -11.291596 5 C s 73 11.166280 3 C px
287 9.190651 9 C px 72 9.009253 3 C s
344 8.052191 11 C s 210 7.809829 8 Br s
188 -7.759012 7 C s 373 -6.965535 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245367D-01
MO Center= -7.6D-01, 2.5D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.897610 12 C pz 104 1.765491 4 C pz
347 1.493993 11 C pz 191 -1.292623 7 C pz
133 -0.786443 5 C pz 75 -0.686620 3 C pz
162 0.672261 6 C pz 228 0.480235 8 Br pz
318 0.339439 10 C pz 100 -0.301004 4 C pz
Vector 83 Occ=0.000000D+00 E= 1.302390D-01
MO Center= -1.6D+00, -1.6D+00, -8.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.148741 17 H s 288 9.315007 9 C py
345 -9.197156 11 C px 452 -8.798479 19 H s
103 5.184062 4 C py 161 4.869100 6 C py
287 -4.347315 9 C px 131 4.071055 5 C px
412 -3.532335 15 H s 130 3.506578 5 C s
Vector 84 Occ=0.000000D+00 E= 1.323373D-01
MO Center= -6.3D-01, 4.8D-01, -4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.630805 4 C pz 75 -3.098511 3 C pz
318 -3.092487 10 C pz 162 3.050558 6 C pz
133 -2.906864 5 C pz 289 2.396024 9 C pz
376 -2.227595 12 C pz 347 2.180003 11 C pz
46 1.812058 2 C pz 191 -1.529600 7 C pz
Vector 85 Occ=0.000000D+00 E= 1.348269D-01
MO Center= -7.7D-01, -1.0D+00, -5.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.610218 7 C px 345 -5.601144 11 C px
210 -5.473004 8 Br s 374 5.345729 12 C px
160 -4.820133 6 C px 316 4.760015 10 C px
344 4.678192 11 C s 44 -4.335698 2 C px
287 -4.033416 9 C px 402 3.888716 14 H s
Vector 86 Occ=0.000000D+00 E= 1.370546D-01
MO Center= 1.3D-01, 2.2D+00, -7.6D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.268960 16 H s 74 8.038126 3 C py
402 -7.437055 14 H s 131 -6.741058 5 C px
189 -5.437952 7 C px 130 -4.633539 5 C s
374 -4.590389 12 C px 103 -3.994712 4 C py
210 3.780165 8 Br s 45 -3.394062 2 C py
Vector 87 Occ=0.000000D+00 E= 1.506230D-01
MO Center= -1.2D+00, 4.8D-01, -7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.622590 2 C pz 376 -4.526041 12 C pz
75 -2.991735 3 C pz 289 2.539108 9 C pz
191 -1.936231 7 C pz 162 1.291630 6 C pz
318 -1.155297 10 C pz 133 1.047558 5 C pz
347 0.799712 11 C pz 104 0.608879 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.518597D-01
MO Center= -1.1D+00, 1.2D+00, -6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.873401 8 Br s 44 4.201193 2 C px
432 4.098838 17 H s 73 -3.247562 3 C px
412 3.250119 15 H s 422 -2.928663 16 H s
402 -2.780198 14 H s 374 -2.423685 12 C px
288 2.249753 9 C py 103 -2.203171 4 C py
Vector 89 Occ=0.000000D+00 E= 1.535224D-01
MO Center= 1.4D-01, 1.3D+00, -2.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.653082 10 C s 412 -6.563667 15 H s
130 -5.816506 5 C s 422 5.825778 16 H s
103 5.231212 4 C py 131 -5.056001 5 C px
102 4.760961 4 C px 344 3.714556 11 C s
101 -3.336551 4 C s 72 3.157654 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589309D-01
MO Center= -9.6D-01, -8.7D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.296507 5 C s 315 -10.194442 10 C s
442 -9.973750 18 H s 317 -9.195526 10 C py
101 9.128611 4 C s 432 7.728138 17 H s
422 -7.614237 16 H s 102 -7.526534 4 C px
287 -7.450282 9 C px 452 6.477237 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698222D-01
MO Center= -6.6D-01, 1.2D+00, -3.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.088867 4 C s 422 10.609294 16 H s
103 9.312296 4 C py 131 -8.810152 5 C px
412 -8.434686 15 H s 315 -7.964649 10 C s
345 7.538649 11 C px 74 -7.410206 3 C py
72 -7.365890 3 C s 344 -6.616590 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738998D-01
MO Center= -8.9D-01, -5.1D-01, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.128845 11 C pz 376 -3.647320 12 C pz
191 3.036138 7 C pz 318 -2.627578 10 C pz
75 1.393938 3 C pz 228 -0.725932 8 Br pz
104 -0.641495 4 C pz 162 -0.636108 6 C pz
46 -0.612154 2 C pz 133 0.488273 5 C pz
Vector 93 Occ=0.000000D+00 E= 1.764642D-01
MO Center= -2.5D-02, -1.0D+00, -2.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.284101 8 Br s 189 -5.225946 7 C px
317 5.089049 10 C py 288 -4.295786 9 C py
374 -4.047652 12 C px 442 3.977976 18 H s
452 -3.986034 19 H s 345 -3.654723 11 C px
287 -3.399563 9 C px 188 -3.373760 7 C s
Vector 94 Occ=0.000000D+00 E= 1.852121D-01
MO Center= -4.7D-01, 5.2D-01, -3.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.462233 10 C s 101 -14.865531 4 C s
72 12.509485 3 C s 130 -12.384855 5 C s
287 10.605074 9 C px 373 -9.321400 12 C s
73 8.731195 3 C px 188 -8.662008 7 C s
102 8.271708 4 C px 344 7.828867 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863238D-01
MO Center= -9.3D-01, -4.1D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.054531 10 C s 288 10.227605 9 C py
161 9.852116 6 C py 346 9.341538 11 C py
188 -9.091866 7 C s 74 -8.373156 3 C py
375 -8.163931 12 C py 317 -8.079816 10 C py
103 7.625047 4 C py 45 7.034878 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930527D-01
MO Center= -1.8D-01, 6.7D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.145267 4 C pz 75 4.039327 3 C pz
133 4.021053 5 C pz 46 -3.627661 2 C pz
289 2.937583 9 C pz 318 -2.677702 10 C pz
162 -2.544458 6 C pz 376 2.113389 12 C pz
347 1.701345 11 C pz 191 -1.512569 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.944156D-01
MO Center= -6.5D-01, 9.0D-01, -4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.313828 8 Br s 189 14.912196 7 C px
44 -11.557628 2 C px 188 7.480538 7 C s
72 -7.032851 3 C s 374 6.194292 12 C px
102 -6.088228 4 C px 130 5.867927 5 C s
315 -5.806007 10 C s 74 -5.626851 3 C py
Vector 98 Occ=0.000000D+00 E= 2.022385D-01
MO Center= -8.5D-01, -5.5D-01, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.784780 7 C pz 289 -4.923457 9 C pz
318 4.297181 10 C pz 46 4.085210 2 C pz
75 -3.070244 3 C pz 347 -2.931266 11 C pz
104 2.683239 4 C pz 133 -2.316031 5 C pz
376 -2.249377 12 C pz 228 -0.665279 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.087877D-01
MO Center= 3.3D-01, -1.2D-01, -3.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.105431 7 C px 315 -13.852205 10 C s
210 -13.442686 8 Br s 188 10.058528 7 C s
130 9.310445 5 C s 373 9.120717 12 C s
72 -8.389780 3 C s 102 -8.251494 4 C px
287 -7.953736 9 C px 101 7.185703 4 C s
Vector 100 Occ=0.000000D+00 E= 2.203343D-01
MO Center= -4.3D-01, 8.5D-01, -4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.330860 8 Br s 189 -7.520250 7 C px
73 5.831754 3 C px 161 -5.752357 6 C py
44 -5.619659 2 C px 103 -5.197041 4 C py
317 4.574866 10 C py 132 4.466933 5 C py
344 -4.285838 11 C s 130 -4.207526 5 C s
Vector 101 Occ=0.000000D+00 E= 2.210219D-01
MO Center= 9.7D-01, 8.9D-02, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 17.438702 6 C pz 376 -12.620522 12 C pz
191 -9.856380 7 C pz 133 -8.201690 5 C pz
347 4.810352 11 C pz 289 4.686284 9 C pz
104 4.367379 4 C pz 46 4.124892 2 C pz
318 -3.264656 10 C pz 75 -3.089689 3 C pz
Vector 102 Occ=0.000000D+00 E= 2.250049D-01
MO Center= 9.1D-02, 2.6D-01, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 32.018665 10 C s 101 -22.347939 4 C s
130 -19.954413 5 C s 72 16.605817 3 C s
344 16.615869 11 C s 287 13.091302 9 C px
190 10.403303 7 C py 73 10.221217 3 C px
346 9.936106 11 C py 373 -9.738157 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267912D-01
MO Center= 1.6D-01, 2.2D-01, -9.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.173835 6 C pz 376 -9.036078 12 C pz
191 -6.343974 7 C pz 347 3.782571 11 C pz
46 2.206354 2 C pz 289 2.160504 9 C pz
318 -1.542296 10 C pz 251 -1.315179 8 Br dyz
104 -1.204157 4 C pz 133 -0.946710 5 C pz
Vector 104 Occ=0.000000D+00 E= 2.324736D-01
MO Center= -4.5D-01, 2.7D-02, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.244867 10 C s 101 -26.656738 4 C s
130 -23.066302 5 C s 72 19.231968 3 C s
190 14.934986 7 C py 344 14.924479 11 C s
73 13.540809 3 C px 373 -13.544420 12 C s
287 13.173607 9 C px 188 -11.555078 7 C s
Vector 105 Occ=0.000000D+00 E= 2.371583D-01
MO Center= -3.7D-01, 7.6D-02, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.721908 10 C s 374 9.704915 12 C px
101 -9.107982 4 C s 160 -8.138193 6 C px
344 7.603026 11 C s 131 6.648724 5 C px
73 6.585349 3 C px 189 6.412808 7 C px
159 5.556131 6 C s 287 4.844927 9 C px
Vector 106 Occ=0.000000D+00 E= 2.423020D-01
MO Center= -6.3D-01, 7.9D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.196168 10 C s 101 17.008152 4 C s
189 -14.752089 7 C px 130 12.632656 5 C s
210 9.090892 8 Br s 375 -8.818014 12 C py
344 -8.691298 11 C s 72 -6.418947 3 C s
316 -6.321692 10 C px 73 -5.882419 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449201D-01
MO Center= -1.2D+00, -6.0D-01, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.484227 7 C px 315 -8.202711 10 C s
317 7.823855 10 C py 375 7.407949 12 C py
287 -6.880942 9 C px 346 -5.907710 11 C py
345 5.751851 11 C px 210 -5.333244 8 Br s
422 -5.308653 16 H s 130 5.042464 5 C s
Vector 108 Occ=0.000000D+00 E= 2.581052D-01
MO Center= -9.6D-01, 6.1D-01, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.365417 10 C s 101 -15.884847 4 C s
161 13.784593 6 C py 130 -10.365793 5 C s
188 -10.332363 7 C s 72 10.264353 3 C s
288 9.285571 9 C py 344 9.324799 11 C s
373 -8.352407 12 C s 287 7.470034 9 C px
Vector 109 Occ=0.000000D+00 E= 2.622127D-01
MO Center= -1.2D+00, 6.9D-01, -9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.882453 10 C s 189 -18.343527 7 C px
130 -17.559150 5 C s 72 15.783655 3 C s
287 15.483078 9 C px 101 -14.864802 4 C s
160 14.362873 6 C px 373 -13.116348 12 C s
374 -11.403078 12 C px 73 10.988325 3 C px
Vector 110 Occ=0.000000D+00 E= 2.631776D-01
MO Center= 1.1D+00, -4.1D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.594465 10 C s 189 -4.485448 7 C px
130 -4.311461 5 C s 72 3.889794 3 C s
287 3.853453 9 C px 101 -3.787409 4 C s
162 -3.623504 6 C pz 160 3.441181 6 C px
373 -3.233375 12 C s 73 2.732641 3 C px
Vector 111 Occ=0.000000D+00 E= 2.772296D-01
MO Center= -2.6D-01, -1.5D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.431803 10 C s 344 15.799195 11 C s
101 -15.104104 4 C s 161 15.026489 6 C py
287 12.618175 9 C px 45 12.057551 2 C py
346 11.518032 11 C py 73 10.964859 3 C px
188 -10.949479 7 C s 131 10.863766 5 C px
Vector 112 Occ=0.000000D+00 E= 2.824991D-01
MO Center= -1.7D+00, 7.4D-01, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.009989 2 C pz 376 -6.824803 12 C pz
75 -3.279158 3 C pz 17 -2.514768 1 O pz
347 2.309979 11 C pz 162 2.060194 6 C pz
104 1.727250 4 C pz 133 -1.399388 5 C pz
225 1.173959 8 Br pz 318 -1.129938 10 C pz
Vector 113 Occ=0.000000D+00 E= 2.837462D-01
MO Center= -1.3D+00, 8.5D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -10.199943 12 C px 44 9.568046 2 C px
189 -9.247752 7 C px 160 9.097286 6 C px
73 -8.536088 3 C px 39 5.911463 2 C s
101 5.686510 4 C s 315 -4.661761 10 C s
132 -4.307347 5 C py 286 4.160306 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915684D-01
MO Center= -1.3D+00, -6.1D-02, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.143956 4 C s 315 -16.393092 10 C s
130 11.542085 5 C s 344 -10.867684 11 C s
189 -10.742851 7 C px 74 -10.164118 3 C py
103 10.055621 4 C py 72 -9.527467 3 C s
316 -8.502468 10 C px 73 -7.473746 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978540D-01
MO Center= -4.0D-01, 7.7D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.589642 10 C s 101 -15.589119 4 C s
130 -15.259457 5 C s 375 10.310152 12 C py
102 10.193775 4 C px 73 8.818084 3 C px
344 8.824642 11 C s 190 8.599779 7 C py
72 7.221593 3 C s 374 7.222200 12 C px
Vector 116 Occ=0.000000D+00 E= 3.029644D-01
MO Center= -4.1D-01, -1.3D-01, -3.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.182062 2 C px 375 9.637818 12 C py
189 -9.488517 7 C px 345 -8.272087 11 C px
160 8.117204 6 C px 374 -8.078146 12 C px
102 7.825722 4 C px 315 7.703164 10 C s
103 7.616885 4 C py 130 -7.374082 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152793D-01
MO Center= 4.7D-01, 3.9D-01, -2.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 28.436126 10 C s 130 -16.959099 5 C s
287 15.629358 9 C px 72 14.193616 3 C s
102 12.701110 4 C px 101 -12.473608 4 C s
373 -12.254691 12 C s 188 -11.716960 7 C s
189 -10.432931 7 C px 210 10.302128 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.153341D-01
MO Center= -8.0D-01, 2.6D-01, -5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 14.254309 10 C s 130 -12.953780 5 C s
74 12.308652 3 C py 101 -11.951209 4 C s
131 -11.892975 5 C px 375 10.670508 12 C py
287 10.468743 9 C px 72 10.253884 3 C s
102 9.630644 4 C px 317 9.437172 10 C py
Vector 119 Occ=0.000000D+00 E= 3.243221D-01
MO Center= -1.5D+00, -6.2D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.420346 10 C s 101 -18.080737 4 C s
130 -15.444362 5 C s 317 14.886727 10 C py
344 14.643646 11 C s 73 14.526374 3 C px
316 13.214433 10 C px 442 11.689214 18 H s
374 10.489538 12 C px 45 10.213529 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266525D-01
MO Center= -1.2D+00, -1.7D-02, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.534951 4 C s 210 -8.904976 8 Br s
130 7.986920 5 C s 14 -7.591277 1 O s
103 7.509950 4 C py 317 -7.541058 10 C py
190 -7.052360 7 C py 72 -6.966778 3 C s
288 6.442251 9 C py 74 -6.364264 3 C py
Vector 121 Occ=0.000000D+00 E= 3.290044D-01
MO Center= 1.2D+00, -6.4D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.306865 8 Br pz 191 4.022550 7 C pz
219 -3.021583 8 Br pz 46 2.745163 2 C pz
162 -2.328873 6 C pz 272 2.185900 8 Br fzzz
376 -2.165615 12 C pz 265 2.105300 8 Br fxxz
270 2.111748 8 Br fyyz 216 -1.835348 8 Br pz
Vector 122 Occ=0.000000D+00 E= 3.398573D-01
MO Center= -1.4D-01, 6.7D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.897232 6 C py 190 -8.891250 7 C py
103 8.095179 4 C py 288 7.809078 9 C py
130 6.813465 5 C s 101 6.488186 4 C s
132 -6.407457 5 C py 282 -6.374634 9 C s
72 -5.940468 3 C s 432 5.369000 17 H s
Vector 123 Occ=0.000000D+00 E= 3.486022D-01
MO Center= 4.8D-01, -4.3D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.848493 7 C px 374 7.602182 12 C px
160 -7.537704 6 C px 184 -5.910588 7 C s
344 5.069649 11 C s 159 4.726062 6 C s
188 4.659618 7 C s 210 -4.572438 8 Br s
14 -4.409399 1 O s 44 -4.429359 2 C px
Vector 124 Occ=0.000000D+00 E= 3.613948D-01
MO Center= -2.3D-01, 4.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.488305 7 C px 317 8.559450 10 C py
375 8.534009 12 C py 14 -7.802189 1 O s
188 7.564521 7 C s 346 -7.418261 11 C py
422 -7.303225 16 H s 126 7.163675 5 C s
160 -6.748594 6 C px 374 6.765126 12 C px
Vector 125 Occ=0.000000D+00 E= 3.653373D-01
MO Center= -6.6D-01, 2.2D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.456138 10 C s 131 -6.493764 5 C px
422 6.283139 16 H s 375 -5.486469 12 C py
374 5.425093 12 C px 344 5.241235 11 C s
161 4.858023 6 C py 45 4.831172 2 C py
44 -4.563845 2 C px 189 4.123302 7 C px
Vector 126 Occ=0.000000D+00 E= 3.782368D-01
MO Center= -1.1D+00, 3.5D-01, -6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.538047 8 Br s 189 14.368895 7 C px
103 10.924493 4 C py 14 9.801430 1 O s
101 9.489076 4 C s 375 -9.404721 12 C py
315 -8.058692 10 C s 130 7.713911 5 C s
345 7.585240 11 C px 44 7.520795 2 C px
Vector 127 Occ=0.000000D+00 E= 3.939405D-01
MO Center= -7.2D-01, -2.9D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.143563 7 C px 210 -19.748726 8 Br s
374 10.369266 12 C px 44 -9.759165 2 C px
160 -8.661204 6 C px 188 8.295010 7 C s
102 -7.495919 4 C px 72 -7.077208 3 C s
311 -6.844903 10 C s 16 -5.558472 1 O py
Vector 128 Occ=0.000000D+00 E= 4.100227D-01
MO Center= -4.9D-01, 5.1D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.148864 7 C px 44 -8.875638 2 C px
210 -7.998901 8 Br s 374 7.763181 12 C px
160 -7.564030 6 C px 14 -5.532391 1 O s
373 4.341176 12 C s 188 4.080480 7 C s
159 3.799554 6 C s 131 3.601444 5 C px
Vector 129 Occ=0.000000D+00 E= 4.250042D-01
MO Center= -6.3D-01, -6.2D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.403407 12 C px 155 7.707805 6 C s
160 7.493324 6 C px 131 -6.024316 5 C px
369 5.849674 12 C s 344 -5.818111 11 C s
14 -5.476329 1 O s 345 5.150711 11 C px
375 4.713593 12 C py 422 4.290714 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306830D-01
MO Center= -7.2D-01, 1.0D+00, -5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.177747 10 C s 101 -13.129802 4 C s
130 -9.604491 5 C s 72 8.792274 3 C s
375 8.727788 12 C py 344 8.498003 11 C s
155 -7.234308 6 C s 102 6.614492 4 C px
316 6.534956 10 C px 190 6.495870 7 C py
Vector 131 Occ=0.000000D+00 E= 4.339309D-01
MO Center= -6.8D-01, -2.0D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.954888 8 Br s 288 -6.643646 9 C py
315 -6.030167 10 C s 14 -5.154236 1 O s
97 5.078108 4 C s 391 4.781230 13 H s
189 -4.739000 7 C px 282 4.639630 9 C s
161 -4.596766 6 C py 346 -4.202110 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480257D-01
MO Center= -9.4D-02, 6.0D-01, -2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.764508 8 Br s 189 -13.926537 7 C px
188 -8.202927 7 C s 155 6.930486 6 C s
374 -6.272228 12 C px 72 5.752743 3 C s
373 -5.657386 12 C s 315 5.521134 10 C s
44 4.945072 2 C px 68 -4.919507 3 C s
Vector 133 Occ=0.000000D+00 E= 4.646952D-01
MO Center= -9.0D-01, 9.1D-01, -6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.143272 2 C px 39 -7.681086 2 C s
14 6.596128 1 O s 315 -5.425509 10 C s
73 -5.256692 3 C px 184 5.174460 7 C s
131 -5.003014 5 C px 374 -4.813186 12 C px
189 4.660032 7 C px 287 -4.185206 9 C px
Vector 134 Occ=0.000000D+00 E= 4.724869D-01
MO Center= -4.0D-01, 6.6D-01, -3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.847347 7 C pz 162 2.793369 6 C pz
376 -1.378511 12 C pz 369 1.236932 12 C s
133 -1.163243 5 C pz 289 1.026908 9 C pz
46 1.014613 2 C pz 160 0.875115 6 C px
75 -0.730301 3 C pz 68 0.702357 3 C s
Vector 135 Occ=0.000000D+00 E= 4.740338D-01
MO Center= -4.7D-01, -4.4D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.715813 12 C s 160 9.152175 6 C px
189 -6.414482 7 C px 374 -5.849951 12 C px
282 -5.180176 9 C s 287 5.184310 9 C px
14 -5.012800 1 O s 131 -4.869322 5 C px
68 4.806402 3 C s 223 4.522784 8 Br px
Vector 136 Occ=0.000000D+00 E= 4.754682D-01
MO Center= -1.2D+00, 1.4D-01, -6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.017450 10 C s 344 7.414850 11 C s
101 -7.026006 4 C s 374 6.974429 12 C px
155 -6.314028 6 C s 73 6.037576 3 C px
161 5.597396 6 C py 160 -5.199734 6 C px
130 -5.136915 5 C s 45 4.885640 2 C py
Vector 137 Occ=0.000000D+00 E= 4.853641D-01
MO Center= -7.4D-01, 1.1D+00, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.436974 10 C s 130 -9.848251 5 C s
160 9.728822 6 C px 72 9.172459 3 C s
44 8.306826 2 C px 101 -7.725089 4 C s
374 -7.535675 12 C px 287 7.464022 9 C px
210 -7.096761 8 Br s 190 6.254137 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913754D-01
MO Center= -1.1D-01, -3.0D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.583998 7 C px 210 -17.250498 8 Br s
344 6.317971 11 C s 188 6.126452 7 C s
422 -5.991887 16 H s 282 5.602999 9 C s
160 -5.525039 6 C px 223 5.107981 8 Br px
288 5.120305 9 C py 374 5.108309 12 C px
Vector 139 Occ=0.000000D+00 E= 4.981131D-01
MO Center= -1.1D+00, 2.8D-02, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.422763 11 C s 39 -6.394459 2 C s
126 5.594004 5 C s 184 -5.476956 7 C s
311 -5.071493 10 C s 315 -3.969237 10 C s
101 3.810717 4 C s 282 3.648765 9 C s
313 -3.628188 10 C py 74 -3.602092 3 C py
Vector 140 Occ=0.000000D+00 E= 4.989634D-01
MO Center= -9.8D-01, 9.1D-02, -8.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.601941 11 C s 126 -1.515519 5 C s
39 1.506118 2 C s 315 1.493842 10 C s
184 1.319014 7 C s 101 -1.298854 4 C s
46 1.182782 2 C pz 162 1.059261 6 C pz
311 1.053761 10 C s 74 0.989859 3 C py
Vector 141 Occ=0.000000D+00 E= 5.052570D-01
MO Center= -5.7D-01, 1.3D+00, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.247383 5 C s 315 -8.454728 10 C s
97 -5.843599 4 C s 184 -5.666675 7 C s
101 5.244488 4 C s 161 -5.080129 6 C py
422 5.101821 16 H s 14 -4.949290 1 O s
103 4.530841 4 C py 288 -4.176139 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252325D-01
MO Center= -1.2D+00, 2.0D+00, -5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982195 3 C pz 191 0.834658 7 C pz
75 -0.762754 3 C pz 162 -0.743330 6 C pz
100 0.632419 4 C pz 67 -0.599479 3 C pz
376 -0.496064 12 C pz 42 0.472762 2 C pz
46 0.459250 2 C pz 96 -0.416076 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.319897D-01
MO Center= -6.4D-01, -1.6D+00, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.675184 12 C pz 162 -1.305199 6 C pz
46 -1.237607 2 C pz 314 -0.907333 10 C pz
285 -0.873879 9 C pz 318 0.817773 10 C pz
347 -0.769898 11 C pz 75 0.748090 3 C pz
191 0.666263 7 C pz 281 0.526679 9 C pz
Vector 144 Occ=0.000000D+00 E= 5.367173D-01
MO Center= -1.2D+00, 3.2D-01, -6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.517063 10 C s 282 -7.193436 9 C s
126 -6.724292 5 C s 97 6.624987 4 C s
157 5.434600 6 C py 371 -5.439043 12 C py
422 -5.211152 16 H s 131 5.022201 5 C px
68 -4.796038 3 C s 184 4.434222 7 C s
Vector 145 Occ=0.000000D+00 E= 5.436282D-01
MO Center= -1.6D+00, 3.6D-01, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.825461 10 C s 101 -15.096610 4 C s
130 -13.985898 5 C s 72 9.678197 3 C s
340 9.018134 11 C s 311 -8.909896 10 C s
73 8.856023 3 C px 373 -8.385290 12 C s
287 7.185817 9 C px 188 -6.973429 7 C s
Vector 146 Occ=0.000000D+00 E= 5.442808D-01
MO Center= -6.3D-01, 4.6D-02, -3.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.119631 6 C pz 191 -1.045783 7 C pz
46 -0.978148 2 C pz 315 0.701091 10 C s
376 0.704437 12 C pz 267 0.691345 8 Br fxyz
285 0.669008 9 C pz 343 -0.665602 11 C pz
129 -0.653164 5 C pz 311 -0.617030 10 C s
Vector 147 Occ=0.000000D+00 E= 5.556591D-01
MO Center= -9.2D-01, 3.8D-01, -6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.433692 10 C s 39 6.804926 2 C s
156 6.245143 6 C px 370 6.232995 12 C px
210 5.410489 8 Br s 186 -5.080538 7 C py
41 -4.951903 2 C py 101 -4.887829 4 C s
130 -4.829315 5 C s 282 -4.391082 9 C s
Vector 148 Occ=0.000000D+00 E= 5.630128D-01
MO Center= -8.7D-01, 8.8D-01, -6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -10.000547 7 C px 97 -9.603507 4 C s
68 9.401757 3 C s 160 9.105427 6 C px
340 8.976615 11 C s 374 -8.545788 12 C px
126 7.332864 5 C s 344 -6.016386 11 C s
131 -5.507663 5 C px 210 4.705651 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.651503D-01
MO Center= -7.3D-01, 1.6D+00, -3.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.174570 12 C pz 162 3.953729 6 C pz
191 -2.760921 7 C pz 46 2.342781 2 C pz
75 -2.069402 3 C pz 104 1.688522 4 C pz
289 1.608204 9 C pz 347 1.233922 11 C pz
100 -1.083548 4 C pz 133 -1.053591 5 C pz
Vector 150 Occ=0.000000D+00 E= 5.869302D-01
MO Center= -6.7D-01, -5.8D-01, -5.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.089784 7 C pz 289 -1.900542 9 C pz
162 -1.658788 6 C pz 285 1.106974 9 C pz
318 1.047331 10 C pz 225 -0.922139 8 Br pz
314 -0.745619 10 C pz 343 -0.555740 11 C pz
42 0.535592 2 C pz 265 0.502943 8 Br fxxz
Vector 151 Occ=0.000000D+00 E= 5.901059D-01
MO Center= -5.8D-01, 2.3D-01, -3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.952036 10 C s 189 11.152017 7 C px
344 9.465147 11 C s 39 -8.781398 2 C s
101 -8.545273 4 C s 374 8.539266 12 C px
160 -7.027108 6 C px 210 -6.599480 8 Br s
161 6.555210 6 C py 14 6.274062 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952394D-01
MO Center= -6.6D-01, 5.7D-01, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.829568 12 C pz 162 -1.477622 6 C pz
46 -1.318134 2 C pz 191 1.106592 7 C pz
101 -1.025652 4 C s 100 -1.017946 4 C pz
315 0.972919 10 C s 129 0.912526 5 C pz
104 0.892217 4 C pz 314 0.760677 10 C pz
Vector 153 Occ=0.000000D+00 E= 5.980016D-01
MO Center= -7.8D-01, 3.6D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.680026 4 C s 315 -6.358882 10 C s
130 5.872492 5 C s 210 -5.611030 8 Br s
374 -5.388388 12 C px 68 -5.245217 3 C s
73 -5.225655 3 C px 157 -5.154544 6 C py
282 -5.170050 9 C s 44 4.967393 2 C px
Vector 154 Occ=0.000000D+00 E= 6.104670D-01
MO Center= 2.2D-01, -4.2D-01, -1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.106156 7 C s 189 8.302935 7 C px
39 8.205337 2 C s 210 -7.966796 8 Br s
223 6.978582 8 Br px 315 -6.599285 10 C s
311 -5.912852 10 C s 287 -5.588661 9 C px
317 5.376322 10 C py 72 -4.513261 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157423D-01
MO Center= -5.4D-01, -1.1D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.911547 6 C pz 376 -2.617647 12 C pz
191 -1.904273 7 C pz 133 -1.861163 5 C pz
314 -1.303249 10 C pz 249 -1.097881 8 Br dxz
42 1.050692 2 C pz 71 -0.996483 3 C pz
343 0.950881 11 C pz 267 0.916769 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.257288D-01
MO Center= 6.4D-01, -3.9D-01, 8.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.449777 8 Br dxz 191 2.131115 7 C pz
243 -1.383542 8 Br dxz 162 -1.221501 6 C pz
187 1.117817 7 C pz 46 0.887410 2 C pz
343 0.847518 11 C pz 42 0.767498 2 C pz
225 -0.723687 8 Br pz 228 -0.631840 8 Br pz
Vector 157 Occ=0.000000D+00 E= 6.314813D-01
MO Center= 1.7D+00, -2.7D-01, 3.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.748087 6 C pz 133 2.620282 5 C pz
104 -2.081754 4 C pz 245 1.894103 8 Br dyz
251 -1.790787 8 Br dyz 376 1.658317 12 C pz
191 1.440011 7 C pz 75 1.349947 3 C pz
289 -1.303037 9 C pz 318 1.099280 10 C pz
Vector 158 Occ=0.000000D+00 E= 6.335480D-01
MO Center= -5.2D-01, 5.0D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.911002 5 C s 340 -9.942781 11 C s
39 9.793089 2 C s 68 -9.569639 3 C s
311 8.888535 10 C s 184 -5.166695 7 C s
97 -4.985465 4 C s 287 3.941677 9 C px
375 -3.929353 12 C py 315 3.849830 10 C s
Vector 159 Occ=0.000000D+00 E= 6.407981D-01
MO Center= -5.1D-01, 1.2D+00, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.416617 7 C s 189 11.827210 7 C px
68 10.983389 3 C s 287 -7.987562 9 C px
282 -7.560202 9 C s 73 -7.232588 3 C px
190 -7.209444 7 C py 130 7.155789 5 C s
315 -6.966298 10 C s 72 -6.698688 3 C s
Vector 160 Occ=0.000000D+00 E= 6.415490D-01
MO Center= -1.0D+00, 6.3D-01, -5.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.472027 6 C pz 376 -3.331725 12 C pz
191 -2.405146 7 C pz 347 2.331414 11 C pz
318 -1.695396 10 C pz 42 1.522702 2 C pz
289 1.400284 9 C pz 75 1.069690 3 C pz
158 -0.940610 6 C pz 100 0.900113 4 C pz
Vector 161 Occ=0.000000D+00 E= 6.475051D-01
MO Center= -8.5D-01, 1.7D-01, -7.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 2.185965 11 C pz 318 -1.971024 10 C pz
289 1.549921 9 C pz 133 1.503825 5 C pz
39 1.392207 2 C s 376 -1.375477 12 C pz
104 -1.213676 4 C pz 75 1.188274 3 C pz
343 -1.127625 11 C pz 372 1.084297 12 C pz
Vector 162 Occ=0.000000D+00 E= 6.485941D-01
MO Center= -1.3D+00, -3.8D-01, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.103990 2 C s 282 9.571469 9 C s
317 -5.558818 10 C py 287 4.990365 9 C px
345 4.665733 11 C px 155 -4.631740 6 C s
315 4.515367 10 C s 441 -4.351661 18 H s
184 3.962826 7 C s 442 -3.980798 18 H s
Vector 163 Occ=0.000000D+00 E= 6.553070D-01
MO Center= -6.2D-01, 9.7D-01, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.840490 5 C s 97 10.554046 4 C s
131 -10.518756 5 C px 160 10.496956 6 C px
130 -9.861073 5 C s 374 -9.811637 12 C px
315 9.214171 10 C s 102 8.271122 4 C px
39 -8.046927 2 C s 375 7.966232 12 C py
Vector 164 Occ=0.000000D+00 E= 6.584569D-01
MO Center= -6.3D-01, -1.5D+00, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.399029 10 C py 288 9.339583 9 C py
101 7.303517 4 C s 340 -6.753206 11 C s
369 6.683356 12 C s 184 -6.088762 7 C s
190 -6.006193 7 C py 287 -5.891207 9 C px
130 5.771789 5 C s 431 5.694112 17 H s
Vector 165 Occ=0.000000D+00 E= 6.647073D-01
MO Center= -4.9D-01, 1.3D+00, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.393276 10 C s 103 10.948790 4 C py
74 -10.470469 3 C py 344 9.455531 11 C s
282 9.196915 9 C s 45 8.442218 2 C py
161 6.778359 6 C py 39 6.730397 2 C s
402 6.447177 14 H s 73 6.154909 3 C px
Vector 166 Occ=0.000000D+00 E= 6.693088D-01
MO Center= -3.8D-01, 5.9D-01, -4.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.591330 12 C pz 162 -3.620284 6 C pz
46 -2.472227 2 C pz 133 2.420580 5 C pz
104 -1.819228 4 C pz 372 -1.693431 12 C pz
75 1.614889 3 C pz 158 1.138733 6 C pz
129 -1.097872 5 C pz 347 -0.995580 11 C pz
Vector 167 Occ=0.000000D+00 E= 6.725513D-01
MO Center= -6.6D-01, -3.1D-01, -1.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.944222 7 C pz 46 1.788285 2 C pz
187 -1.735950 7 C pz 376 -1.185347 12 C pz
75 -1.143888 3 C pz 289 -1.143628 9 C pz
343 0.899830 11 C pz 369 0.784079 12 C s
318 0.780155 10 C pz 158 0.742892 6 C pz
Vector 168 Occ=0.000000D+00 E= 6.759314D-01
MO Center= -2.7D-01, 1.4D+00, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.544721 10 C s 97 15.907112 4 C s
101 -11.816844 4 C s 340 11.327959 11 C s
68 -9.546049 3 C s 375 9.502088 12 C py
130 -8.914536 5 C s 72 8.741588 3 C s
344 7.366101 11 C s 288 6.856870 9 C py
Vector 169 Occ=0.000000D+00 E= 6.872157D-01
MO Center= -8.9D-01, -2.0D-01, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.858350 4 C s 315 -15.632536 10 C s
311 13.910154 10 C s 130 12.279332 5 C s
73 -10.635558 3 C px 72 -9.182965 3 C s
190 -8.980095 7 C py 282 -8.176809 9 C s
189 -7.481442 7 C px 39 7.374869 2 C s
Vector 170 Occ=0.000000D+00 E= 6.935687D-01
MO Center= -1.9D-01, 1.2D-01, -2.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.316757 12 C pz 162 2.220373 6 C pz
347 1.038054 11 C pz 191 -1.017772 7 C pz
270 0.870370 8 Br fyyz 289 0.745113 9 C pz
318 -0.723024 10 C pz 42 0.692233 2 C pz
251 -0.682413 8 Br dyz 245 0.635291 8 Br dyz
Vector 171 Occ=0.000000D+00 E= 6.966226D-01
MO Center= 2.4D-02, -3.2D-01, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.392301 5 C s 282 8.079352 9 C s
184 -7.795291 7 C s 317 6.946579 10 C py
287 -6.271418 9 C px 375 6.285291 12 C py
161 -5.633863 6 C py 315 -5.501002 10 C s
345 -5.224278 11 C px 346 -5.103546 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065032D-01
MO Center= -3.2D-01, -7.1D-02, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.108165 10 C s 315 -10.564922 10 C s
68 8.908445 3 C s 130 7.042295 5 C s
369 -6.615004 12 C s 340 -6.224564 11 C s
373 6.198085 12 C s 188 6.084033 7 C s
161 -5.818678 6 C py 101 5.720558 4 C s
Vector 173 Occ=0.000000D+00 E= 7.142199D-01
MO Center= 5.8D-01, -2.1D-01, -2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.713955 6 C s 282 -8.925140 9 C s
288 6.451916 9 C py 190 -6.120049 7 C py
315 -5.709355 10 C s 130 5.334996 5 C s
432 5.140422 17 H s 189 4.721529 7 C px
287 -4.732338 9 C px 186 -4.201594 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236716D-01
MO Center= -4.4D-01, 4.1D-01, -4.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.997510 6 C pz 376 -0.989452 12 C pz
372 0.925320 12 C pz 129 -0.873335 5 C pz
71 0.704265 3 C pz 343 -0.628547 11 C pz
267 -0.604208 8 Br fxyz 42 -0.572452 2 C pz
249 0.540049 8 Br dxz 243 -0.530596 8 Br dxz
Vector 175 Occ=0.000000D+00 E= 7.276616D-01
MO Center= 5.1D-01, -5.1D-01, -2.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.936406 7 C px 184 -8.258298 7 C s
210 -7.798582 8 Br s 315 -7.388227 10 C s
282 6.860576 9 C s 188 5.716753 7 C s
161 -5.441875 6 C py 311 5.342584 10 C s
373 5.013316 12 C s 345 4.916318 11 C px
Vector 176 Occ=0.000000D+00 E= 7.365511D-01
MO Center= -1.0D+00, 3.4D-01, -6.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.034220 7 C pz 285 -0.848952 9 C pz
42 -0.669775 2 C pz 158 -0.648066 6 C pz
71 0.627032 3 C pz 191 0.612223 7 C pz
372 0.556614 12 C pz 249 0.538657 8 Br dxz
100 0.462040 4 C pz 343 0.441127 11 C pz
Vector 177 Occ=0.000000D+00 E= 7.460268D-01
MO Center= -1.3D+00, 3.4D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 4.747580 7 C px 68 3.630347 3 C s
184 -2.790275 7 C s 128 -2.632002 5 C py
162 2.621883 6 C pz 315 2.599041 10 C s
376 -2.499636 12 C pz 374 2.437148 12 C px
317 2.422094 10 C py 344 2.397348 11 C s
Vector 178 Occ=0.000000D+00 E= 7.474571D-01
MO Center= -3.2D-01, 4.4D-01, -1.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.460792 7 C px 68 6.761712 3 C s
315 6.268592 10 C s 101 -5.096003 4 C s
128 -4.870893 5 C py 317 4.880967 10 C py
340 -4.870153 11 C s 344 4.878370 11 C s
98 4.529930 4 C px 184 -4.456226 7 C s
Vector 179 Occ=0.000000D+00 E= 7.634061D-01
MO Center= 2.9D-01, -3.5D-01, -1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.207957 7 C px 160 -7.883468 6 C px
210 -7.603394 8 Br s 374 7.368019 12 C px
311 -6.842395 10 C s 371 -6.781958 12 C py
342 -6.274543 11 C py 157 5.736793 6 C py
282 5.491649 9 C s 41 -5.116983 2 C py
Vector 180 Occ=0.000000D+00 E= 7.734666D-01
MO Center= -9.2D-01, -3.9D-02, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.688934 2 C s 340 -10.007088 11 C s
155 9.770349 6 C s 126 -9.129395 5 C s
369 -8.776438 12 C s 101 5.109673 4 C s
130 4.990044 5 C s 342 4.903725 11 C py
97 4.863890 4 C s 312 -4.759782 10 C px
Vector 181 Occ=0.000000D+00 E= 7.759470D-01
MO Center= 4.3D-01, -2.5D-01, -3.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.030128 6 C pz 191 -2.468403 7 C pz
376 -2.122415 12 C pz 158 -1.511907 6 C pz
289 1.234597 9 C pz 187 1.193005 7 C pz
270 -1.164655 8 Br fyyz 39 1.079266 2 C s
372 1.071460 12 C pz 347 0.966627 11 C pz
Vector 182 Occ=0.000000D+00 E= 7.822693D-01
MO Center= -4.3D-01, 1.4D-02, -3.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.366431 2 C s 68 -10.121519 3 C s
184 9.556944 7 C s 282 -9.030358 9 C s
97 8.323077 4 C s 126 -7.602597 5 C s
157 5.625986 6 C py 311 5.411064 10 C s
312 5.036023 10 C px 283 4.838042 9 C px
Vector 183 Occ=0.000000D+00 E= 7.932350D-01
MO Center= -8.4D-01, 1.1D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.795964 11 C s 369 -13.041160 12 C s
155 12.549096 6 C s 184 -11.383042 7 C s
311 -11.315896 10 C s 282 9.247218 9 C s
39 8.498568 2 C s 315 -8.445178 10 C s
126 -5.407892 5 C s 41 5.283237 2 C py
Vector 184 Occ=0.000000D+00 E= 8.001177D-01
MO Center= -5.9D-01, -2.3D-01, -4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.809567 5 C s 97 -6.640839 4 C s
157 -5.155338 6 C py 315 -4.863001 10 C s
101 4.536567 4 C s 184 -4.528073 7 C s
156 -4.082847 6 C px 344 -3.957661 11 C s
39 3.884557 2 C s 374 -3.902574 12 C px
Vector 185 Occ=0.000000D+00 E= 8.148529D-01
MO Center= 2.5D-01, 6.3D-01, 5.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.675367 5 C s 184 -5.321310 7 C s
315 -4.409644 10 C s 97 -3.481839 4 C s
130 3.347213 5 C s 160 -3.300073 6 C px
155 2.906166 6 C s 101 2.877396 4 C s
44 -2.815682 2 C px 374 2.763914 12 C px
Vector 186 Occ=0.000000D+00 E= 8.156766D-01
MO Center= -9.6D-02, 6.6D-01, -8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.802626 7 C s 162 1.785914 6 C pz
219 -1.781261 8 Br pz 270 1.788334 8 Br fyyz
126 1.667749 5 C s 315 -1.466471 10 C s
265 1.295613 8 Br fxxz 160 -1.256556 6 C px
191 -1.193848 7 C pz 155 1.173642 6 C s
Vector 187 Occ=0.000000D+00 E= 8.328227D-01
MO Center= 3.8D-01, 3.4D-01, -7.9D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.314564 8 Br fyyz 100 0.915435 4 C pz
265 -0.887513 8 Br fxxz 71 -0.828117 3 C pz
376 -0.722823 12 C pz 46 0.644638 2 C pz
267 -0.618294 8 Br fxyz 42 0.539218 2 C pz
249 0.507275 8 Br dxz 251 0.506129 8 Br dyz
Vector 188 Occ=0.000000D+00 E= 8.508787D-01
MO Center= -8.0D-01, -5.2D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.358071 7 C s 155 -8.103843 6 C s
315 6.218015 10 C s 342 5.776806 11 C py
126 5.683480 5 C s 311 5.612529 10 C s
284 -5.560390 9 C py 68 -5.222788 3 C s
101 -4.842731 4 C s 287 4.862340 9 C px
Vector 189 Occ=0.000000D+00 E= 8.645140D-01
MO Center= -7.6D-01, 1.3D+00, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.395320 12 C s 184 8.810885 7 C s
126 -8.019398 5 C s 155 -7.273592 6 C s
41 6.920727 2 C py 99 -6.902825 4 C py
128 -5.498860 5 C py 97 5.299885 4 C s
69 5.004020 3 C px 70 5.028433 3 C py
Vector 190 Occ=0.000000D+00 E= 8.851172D-01
MO Center= 7.7D-01, -8.2D-01, -2.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.073640 8 Br fxyz 314 1.088270 10 C pz
285 -1.059815 9 C pz 162 -0.978846 6 C pz
158 0.910408 6 C pz 144 0.509620 5 C dyz
191 0.488365 7 C pz 327 0.487051 10 C dxz
265 0.483048 8 Br fxxz 133 0.480572 5 C pz
Vector 191 Occ=0.000000D+00 E= 8.875052D-01
MO Center= 1.0D-01, 3.6D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.148457 8 Br pz 265 -2.390433 8 Br fxxz
270 -1.782096 8 Br fyyz 216 1.635631 8 Br pz
272 -1.116879 8 Br fzzz 225 1.091713 8 Br pz
100 -1.010308 4 C pz 71 0.959433 3 C pz
262 -0.892249 8 Br fzzz 249 0.832205 8 Br dxz
Vector 192 Occ=0.000000D+00 E= 8.973299D-01
MO Center= -1.2D+00, 6.4D-01, -6.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.238095 2 C py 68 -9.265602 3 C s
370 -7.938985 12 C px 184 -7.125586 7 C s
101 7.007912 4 C s 40 6.447615 2 C px
315 -6.222911 10 C s 14 5.878281 1 O s
189 -5.459587 7 C px 156 -5.398763 6 C px
Vector 193 Occ=0.000000D+00 E= 9.237215D-01
MO Center= 6.1D-01, -2.0D-01, -3.5D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.801188 11 C s 311 9.552893 10 C s
155 8.044623 6 C s 210 6.624734 8 Br s
185 5.549877 7 C px 371 -5.461965 12 C py
128 5.250291 5 C py 247 -5.076908 8 Br dxx
39 5.004869 2 C s 209 4.786618 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318996D-01
MO Center= -7.8D-01, 9.4D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.225696 3 C s 155 8.128689 6 C s
39 -7.222823 2 C s 97 -6.617915 4 C s
70 -5.495856 3 C py 369 4.886066 12 C s
40 -4.296931 2 C px 342 -4.238018 11 C py
189 -3.715219 7 C px 128 3.637056 5 C py
Vector 195 Occ=0.000000D+00 E= 9.432424D-01
MO Center= -1.0D-01, -9.6D-01, -3.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.556196 9 C s 184 -9.979198 7 C s
315 -8.873830 10 C s 340 7.647959 11 C s
311 -5.048130 10 C s 284 5.019745 9 C py
130 4.920544 5 C s 186 4.881325 7 C py
313 -4.901965 10 C py 72 -4.801627 3 C s
Vector 196 Occ=0.000000D+00 E= 9.567489D-01
MO Center= -8.3D-01, -3.1D-03, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.400605 8 Br pz 42 1.150890 2 C pz
372 -1.056974 12 C pz 272 -0.981279 8 Br fzzz
270 -0.929507 8 Br fyyz 71 -0.842600 3 C pz
285 -0.795530 9 C pz 216 0.741843 8 Br pz
225 0.713632 8 Br pz 327 0.696127 10 C dxz
Vector 197 Occ=0.000000D+00 E= 9.656567D-01
MO Center= 5.4D-01, 5.5D-01, -1.7D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.199777 5 C py 155 7.337332 6 C s
156 5.815312 6 C px 157 5.273151 6 C py
98 -5.214573 4 C px 14 -5.103367 1 O s
370 5.002924 12 C px 218 -4.236935 8 Br py
185 -4.045321 7 C px 39 3.836526 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804574D-01
MO Center= -6.3D-01, 8.1D-02, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.303032 7 C s 282 -7.458259 9 C s
40 6.667823 2 C px 14 6.147393 1 O s
157 5.822626 6 C py 210 -5.504635 8 Br s
371 -5.183609 12 C py 340 -5.009996 11 C s
185 -4.813246 7 C px 44 4.698470 2 C px
Vector 199 Occ=0.000000D+00 E= 9.845779D-01
MO Center= 2.1D+00, -8.2D-01, 3.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.863236 8 Br pz 272 -5.496885 8 Br fzzz
216 5.205095 8 Br pz 270 -5.197759 8 Br fyyz
225 5.118153 8 Br pz 265 -4.313335 8 Br fxxz
255 -2.871934 8 Br fxxz 260 -2.845746 8 Br fyyz
262 -2.839544 8 Br fzzz 191 -2.767626 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.879712D-01
MO Center= -4.3D-01, 1.1D-01, -4.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.385681 6 C pz 187 1.377231 7 C pz
265 -1.320908 8 Br fxxz 191 -1.182303 7 C pz
372 -1.182374 12 C pz 343 1.024421 11 C pz
376 -1.014092 12 C pz 285 -0.853710 9 C pz
171 -0.828262 6 C dxz 428 0.727731 16 H pz
Vector 201 Occ=0.000000D+00 E= 1.003334D+00
MO Center= -9.3D-01, 2.2D-01, -5.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.671192 11 C s 371 11.110587 12 C py
68 9.024457 3 C s 315 -8.775558 10 C s
369 -8.394223 12 C s 370 7.730879 12 C px
186 -7.564701 7 C py 342 7.552880 11 C py
39 -7.163792 2 C s 40 -6.192259 2 C px
Vector 202 Occ=0.000000D+00 E= 1.011001D+00
MO Center= -2.8D-01, -3.6D-01, -3.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.226042 6 C s 97 -10.371175 4 C s
184 -9.028766 7 C s 39 -7.311234 2 C s
189 7.121686 7 C px 186 -6.652729 7 C py
283 -6.432506 9 C px 156 5.732753 6 C px
128 5.523103 5 C py 369 4.572827 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026508D+00
MO Center= -8.0D-01, 3.1D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.730644 2 C s 68 -14.606738 3 C s
311 14.416182 10 C s 282 -13.205329 9 C s
97 12.944129 4 C s 184 11.640542 7 C s
369 -11.536708 12 C s 126 -10.542760 5 C s
340 -10.469667 11 C s 185 -8.255037 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032544D+00
MO Center= -9.9D-01, -4.8D-01, -5.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.672370 10 C pz 162 1.613642 6 C pz
343 1.587795 11 C pz 376 -1.206310 12 C pz
71 -1.011885 3 C pz 329 -0.947322 10 C dyz
42 0.934309 2 C pz 358 -0.878835 11 C dyz
267 0.862921 8 Br fxyz 158 -0.760897 6 C pz
Vector 205 Occ=0.000000D+00 E= 1.044984D+00
MO Center= -4.0D-01, 1.9D+00, -3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.003053 4 C pz 129 -1.617438 5 C pz
71 -1.494815 3 C pz 144 -0.879218 5 C dyz
104 -0.868328 4 C pz 408 0.789031 14 H pz
86 -0.739212 3 C dyz 115 -0.695638 4 C dyz
428 0.688739 16 H pz 265 -0.682140 8 Br fxxz
Vector 206 Occ=0.000000D+00 E= 1.062805D+00
MO Center= -3.2D+00, 1.1D+00, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.751514 7 C s 282 -9.088794 9 C s
369 8.968593 12 C s 340 -8.625918 11 C s
14 -7.383674 1 O s 311 6.753664 10 C s
44 -6.614093 2 C px 155 -4.583163 6 C s
39 4.283944 2 C s 315 4.081710 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078905D+00
MO Center= -8.8D-01, -1.6D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.919741 6 C pz 187 -2.791740 7 C pz
285 2.079388 9 C pz 372 -2.087231 12 C pz
129 -1.755547 5 C pz 343 1.524466 11 C pz
314 -1.468646 10 C pz 265 1.298709 8 Br fxxz
46 1.222462 2 C pz 210 -1.187995 8 Br s
Vector 208 Occ=0.000000D+00 E= 1.081971D+00
MO Center= 1.6D+00, -2.0D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 20.446865 8 Br s 189 -15.422948 7 C px
369 -14.270510 12 C s 311 -9.831453 10 C s
156 -8.227491 6 C px 282 7.515812 9 C s
370 -7.323755 12 C px 188 -7.202044 7 C s
223 -6.897992 8 Br px 155 6.591725 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087853D+00
MO Center= -6.9D-01, 5.6D-01, -4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.993401 12 C dyz 173 0.979035 6 C dyz
129 -0.925134 5 C pz 343 0.891999 11 C pz
100 0.860632 4 C pz 418 -0.842301 15 H pz
372 -0.785561 12 C pz 158 0.712395 6 C pz
115 0.660827 4 C dyz 327 0.616946 10 C dxz
Vector 210 Occ=0.000000D+00 E= 1.095697D+00
MO Center= 3.9D-01, -2.6D-03, -8.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.661612 3 C s 155 -12.680439 6 C s
210 -12.071657 8 Br s 97 -11.289934 4 C s
370 8.642152 12 C px 39 -7.696113 2 C s
223 7.494204 8 Br px 126 7.232631 5 C s
184 7.012774 7 C s 41 -6.731473 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112414D+00
MO Center= -8.0D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.268591 2 C pz 265 -1.235093 8 Br fxxz
267 -1.082977 8 Br fxyz 298 1.076145 9 C dxz
42 1.035857 2 C pz 55 1.033960 2 C dxz
376 -0.974344 12 C pz 285 -0.914416 9 C pz
314 0.869956 10 C pz 202 -0.852784 7 C dyz
Vector 212 Occ=0.000000D+00 E= 1.122189D+00
MO Center= -5.6D-01, 5.9D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.254708 12 C s 39 -8.761269 2 C s
156 8.497555 6 C px 340 -7.852608 11 C s
184 -6.800776 7 C s 97 -5.998957 4 C s
186 -5.351546 7 C py 223 -4.100089 8 Br px
341 -4.092127 11 C px 128 4.022760 5 C py
Vector 213 Occ=0.000000D+00 E= 1.129012D+00
MO Center= -8.7D-01, 6.3D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.069041 2 C s 184 -9.697250 7 C s
155 9.648297 6 C s 68 -9.587752 3 C s
370 8.972780 12 C px 186 -8.652850 7 C py
371 -8.420374 12 C py 156 8.201599 6 C px
369 -7.937914 12 C s 10 -7.310235 1 O s
Vector 214 Occ=0.000000D+00 E= 1.133212D+00
MO Center= -2.9D-01, 8.4D-01, -7.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.397142 5 C s 97 -23.456746 4 C s
68 23.233466 3 C s 155 -20.424389 6 C s
127 -13.350942 5 C px 99 10.915242 4 C py
157 -9.296504 6 C py 41 -9.017085 2 C py
70 -7.640225 3 C py 184 -6.282484 7 C s
Vector 215 Occ=0.000000D+00 E= 1.138908D+00
MO Center= -2.7D+00, 9.9D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.704530 2 C pz 376 -2.665897 12 C pz
13 1.949928 1 O pz 372 1.887245 12 C pz
158 -1.782030 6 C pz 17 -1.384288 1 O pz
187 1.227690 7 C pz 42 -1.167758 2 C pz
75 -1.098755 3 C pz 126 -1.083981 5 C s
Vector 216 Occ=0.000000D+00 E= 1.143135D+00
MO Center= -8.2D-01, 1.8D-02, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.394166 11 C s 155 -15.266437 6 C s
282 14.034355 9 C s 311 -10.682290 10 C s
97 -10.590129 4 C s 370 10.515854 12 C px
371 8.024447 12 C py 126 7.681637 5 C s
184 -7.287761 7 C s 156 7.137898 6 C px
Vector 217 Occ=0.000000D+00 E= 1.155833D+00
MO Center= -9.7D-01, -6.4D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.126974 2 C s 282 -10.365607 9 C s
210 7.460451 8 Br s 315 6.402294 10 C s
126 -6.231422 5 C s 370 6.257052 12 C px
41 -5.931219 2 C py 97 5.847535 4 C s
371 -5.582969 12 C py 223 -5.289561 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159214D+00
MO Center= -3.3D-01, -3.7D-01, -4.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.871660 8 Br fxxz 219 -1.633904 8 Br pz
187 -1.426377 7 C pz 162 -1.132929 6 C pz
356 -1.125632 11 C dxz 376 1.110072 12 C pz
200 -0.928458 7 C dxz 158 0.900887 6 C pz
216 -0.861702 8 Br pz 249 -0.845908 8 Br dxz
Vector 219 Occ=0.000000D+00 E= 1.165676D+00
MO Center= -5.8D-01, 7.1D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.751691 4 C s 39 10.887521 2 C s
184 -8.177442 7 C s 370 7.430503 12 C px
369 -6.858467 12 C s 282 6.594951 9 C s
156 5.943000 6 C px 315 -4.990409 10 C s
41 -4.817392 2 C py 371 -4.817171 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171747D+00
MO Center= -7.4D-01, -6.6D-03, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.681696 12 C s 126 15.077158 5 C s
340 -12.571874 11 C s 155 -12.181607 6 C s
184 10.736845 7 C s 282 -7.004425 9 C s
39 -5.487745 2 C s 342 -5.107151 11 C py
127 -5.055693 5 C px 97 -4.701931 4 C s
Vector 221 Occ=0.000000D+00 E= 1.176138D+00
MO Center= -6.9D-01, -5.4D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.769284 10 C s 340 -19.737218 11 C s
282 -17.133387 9 C s 126 16.047817 5 C s
369 14.491732 12 C s 97 -12.136952 4 C s
313 11.485445 10 C py 155 -11.314262 6 C s
184 10.843763 7 C s 39 -10.087196 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203778D+00
MO Center= -4.9D-01, -1.9D-02, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.183874 9 C s 311 -17.046598 10 C s
340 13.996561 11 C s 369 -10.971806 12 C s
39 10.580602 2 C s 184 -9.556912 7 C s
186 8.096337 7 C py 155 7.605952 6 C s
189 -7.379432 7 C px 160 6.752331 6 C px
Vector 223 Occ=0.000000D+00 E= 1.209980D+00
MO Center= -4.4D-01, 6.7D-01, -3.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.640220 12 C s 155 -16.801421 6 C s
126 -12.981908 5 C s 156 12.705893 6 C px
340 -10.869451 11 C s 370 10.705351 12 C px
39 10.251125 2 C s 282 -10.028984 9 C s
311 9.494665 10 C s 371 -9.101075 12 C py
Vector 224 Occ=0.000000D+00 E= 1.217966D+00
MO Center= -9.1D-01, 4.9D-01, -1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.696348 2 C s 370 2.290527 12 C px
155 -2.111486 6 C s 41 -1.975756 2 C py
57 -1.663299 2 C dyz 68 1.528958 3 C s
144 -1.458482 5 C dyz 202 -1.460276 7 C dyz
340 1.463778 11 C s 358 -1.235026 11 C dyz
Vector 225 Occ=0.000000D+00 E= 1.220045D+00
MO Center= -1.4D+00, 1.1D+00, -9.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.097686 6 C s 39 15.666130 2 C s
370 14.130940 12 C px 41 -12.550472 2 C py
68 11.674492 3 C s 340 8.206085 11 C s
14 -5.906536 1 O s 369 -5.494867 12 C s
69 -4.732666 3 C px 44 -4.598196 2 C px
Vector 226 Occ=0.000000D+00 E= 1.229041D+00
MO Center= 4.7D-02, 2.1D-01, -2.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.444899 12 C s 282 19.310658 9 C s
186 15.786298 7 C py 184 14.116475 7 C s
156 -13.482869 6 C px 189 11.241849 7 C px
157 10.620634 6 C py 39 9.245476 2 C s
97 -8.056964 4 C s 311 -7.206916 10 C s
Vector 227 Occ=0.000000D+00 E= 1.245049D+00
MO Center= -5.1D-01, -1.2D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.208374 5 C s 97 -10.453187 4 C s
156 -9.884530 6 C px 369 -9.697713 12 C s
370 -9.162413 12 C px 155 8.165804 6 C s
68 7.110523 3 C s 184 5.927026 7 C s
40 -4.840363 2 C px 185 4.643349 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249685D+00
MO Center= -6.5D-01, 4.9D-01, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.558146 4 C s 369 -25.859340 12 C s
68 -23.622559 3 C s 39 21.097212 2 C s
157 20.221052 6 C py 371 -19.752697 12 C py
184 18.249610 7 C s 126 -16.651384 5 C s
186 14.950900 7 C py 40 14.138622 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266360D+00
MO Center= -1.0D+00, 1.1D+00, -5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.208487 9 C s 311 -1.905838 10 C s
369 -1.592515 12 C s 142 -1.567941 5 C dxz
184 -1.395548 7 C s 157 -1.378464 6 C py
340 1.368976 11 C s 84 -1.359922 3 C dxz
185 1.347025 7 C px 155 1.322792 6 C s
Vector 230 Occ=0.000000D+00 E= 1.268998D+00
MO Center= -7.2D-01, 2.1D-01, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.088179 9 C s 311 -25.733968 10 C s
369 -24.952942 12 C s 155 19.969697 6 C s
185 18.282843 7 C px 184 -18.182441 7 C s
340 17.706705 11 C s 157 -17.168131 6 C py
156 -15.728329 6 C px 370 -14.686874 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275654D+00
MO Center= -1.0D+00, 4.7D-01, -5.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.383890 6 C s 68 -19.731058 3 C s
369 -19.744869 12 C s 126 -18.531809 5 C s
39 15.297380 2 C s 40 14.370745 2 C px
97 14.271918 4 C s 370 -11.569304 12 C px
371 -10.919555 12 C py 156 -9.876806 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288351D+00
MO Center= -1.0D+00, -2.6D-01, -6.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 38.116653 7 C s 340 -36.887222 11 C s
157 25.365720 6 C py 371 -21.343484 12 C py
126 -19.948725 5 C s 311 19.874603 10 C s
282 -17.610019 9 C s 185 -16.376967 7 C px
39 15.057941 2 C s 155 -13.877275 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300867D+00
MO Center= -8.3D-01, 1.0D-01, -5.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.943890 9 C dxz 84 -1.574696 3 C dxz
387 1.580433 12 C dyz 327 1.524980 10 C dxz
113 -1.332436 4 C dxz 173 -1.062280 6 C dyz
202 0.662283 7 C dyz 385 0.582438 12 C dxz
42 -0.526039 2 C pz 57 -0.510598 2 C dyz
Vector 234 Occ=0.000000D+00 E= 1.308053D+00
MO Center= -7.1D-01, 7.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.755022 7 C s 155 -14.399036 6 C s
39 -12.666003 2 C s 157 11.894648 6 C py
97 10.865216 4 C s 185 -10.477916 7 C px
369 7.430726 12 C s 98 -7.274884 4 C px
315 7.205545 10 C s 69 -6.404012 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311048D+00
MO Center= -2.4D-01, -3.7D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.683898 12 C s 126 7.924724 5 C s
342 -7.210524 11 C py 311 -7.169454 10 C s
97 -5.595922 4 C s 312 5.177871 10 C px
340 -4.273651 11 C s 39 -3.844956 2 C s
68 -3.701227 3 C s 130 -3.617660 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321608D+00
MO Center= -6.1D-01, 3.2D-01, -4.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.687180 3 C dyz 329 -1.593821 10 C dyz
376 -1.468778 12 C pz 265 1.454129 8 Br fxxz
171 1.278719 6 C dxz 162 1.135668 6 C pz
115 -1.089829 4 C dyz 327 1.082097 10 C dxz
358 -0.993064 11 C dyz 57 0.916304 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326263D+00
MO Center= -9.1D-01, 8.7D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.863464 6 C s 39 -9.484204 2 C s
68 9.388065 3 C s 315 -7.470856 10 C s
101 6.159451 4 C s 369 6.057493 12 C s
40 -5.506609 2 C px 126 -5.507810 5 C s
344 -5.087514 11 C s 184 4.613336 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341729D+00
MO Center= -7.0D-01, -3.5D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.162567 7 C s 311 12.377767 10 C s
126 -11.998890 5 C s 282 -10.720174 9 C s
157 10.153345 6 C py 315 -9.107002 10 C s
156 -8.106321 6 C px 283 8.046147 9 C px
130 7.714372 5 C s 41 7.371207 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353794D+00
MO Center= -1.7D-01, 4.1D-01, -2.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.375105 5 C py 156 10.292217 6 C px
126 -6.494696 5 C s 185 -5.862769 7 C px
98 -5.808094 4 C px 39 -5.451728 2 C s
97 -5.367058 4 C s 184 4.852648 7 C s
68 4.393949 3 C s 70 -4.111630 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360249D+00
MO Center= -7.3D-01, 1.3D-01, -4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.783795 7 C dyz 162 1.729087 6 C pz
358 1.661295 11 C dyz 385 1.581262 12 C dxz
144 -1.399679 5 C dyz 113 1.358666 4 C dxz
327 -1.180432 10 C dxz 158 -1.050043 6 C pz
267 1.051790 8 Br fxyz 191 -0.985460 7 C pz
Vector 241 Occ=0.000000D+00 E= 1.372226D+00
MO Center= -4.3D-01, 3.1D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 28.013054 6 C s 97 16.017686 4 C s
126 -14.275499 5 C s 369 -13.775454 12 C s
311 -13.009363 10 C s 186 -11.919901 7 C py
68 -8.247270 3 C s 283 -8.272869 9 C px
315 7.379828 10 C s 185 5.994768 7 C px
Vector 242 Occ=0.000000D+00 E= 1.377944D+00
MO Center= -5.8D-01, 5.1D-01, -3.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.743330 3 C s 39 19.801945 2 C s
126 -19.302872 5 C s 155 17.454723 6 C s
340 -12.605903 11 C s 371 -11.944182 12 C py
156 11.548264 6 C px 40 11.160177 2 C px
97 10.921623 4 C s 311 8.256254 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389989D+00
MO Center= -4.8D-01, 9.7D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.059210 10 C s 312 7.460417 10 C px
342 -6.798305 11 C py 340 -6.672470 11 C s
283 6.627609 9 C px 128 6.129458 5 C py
184 -5.817010 7 C s 69 -5.717293 3 C px
98 -5.533102 4 C px 282 -5.130407 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396796D+00
MO Center= -8.9D-01, -2.7D-01, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.400749 4 C s 68 -14.078063 3 C s
126 -8.637864 5 C s 282 6.748034 9 C s
39 5.497433 2 C s 40 5.519062 2 C px
99 -5.427863 4 C py 371 -4.781582 12 C py
70 4.211278 3 C py 127 4.049150 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404323D+00
MO Center= -1.4D-01, -6.0D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.398287 12 C px 342 14.772713 11 C py
312 -12.878644 10 C px 283 -11.434483 9 C px
126 10.665820 5 C s 155 -9.376568 6 C s
186 -8.232305 7 C py 156 8.066548 6 C px
157 -7.213327 6 C py 189 -7.231263 7 C px
Vector 246 Occ=0.000000D+00 E= 1.426047D+00
MO Center= -9.5D-01, 4.8D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.743311 6 C s 184 -16.760687 7 C s
369 -11.206291 12 C s 126 8.623409 5 C s
39 -8.307969 2 C s 185 7.864188 7 C px
157 -7.522056 6 C py 340 -7.239287 11 C s
311 6.494099 10 C s 98 -5.980562 4 C px
Vector 247 Occ=0.000000D+00 E= 1.436997D+00
MO Center= -7.7D-01, -1.2D-02, -5.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.378029 8 Br fxxz 200 2.252134 7 C dxz
356 -1.837115 11 C dxz 387 -1.674080 12 C dyz
86 1.254634 3 C dyz 300 1.094619 9 C dyz
42 1.062630 2 C pz 55 1.019346 2 C dxz
219 0.992304 8 Br pz 115 -0.957609 4 C dyz
Vector 248 Occ=0.000000D+00 E= 1.450940D+00
MO Center= -1.1D+00, 8.9D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.058893 4 C s 282 -8.667197 9 C s
40 -6.737907 2 C px 369 6.092320 12 C s
10 -5.651962 1 O s 370 5.530461 12 C px
340 5.290371 11 C s 14 -4.160042 1 O s
155 -4.078503 6 C s 312 4.089937 10 C px
Vector 249 Occ=0.000000D+00 E= 1.456038D+00
MO Center= -1.7D+00, 5.3D-01, -8.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.493525 3 C s 340 -9.804235 11 C s
39 -7.926699 2 C s 155 6.891302 6 C s
184 -4.514602 7 C s 189 3.646265 7 C px
14 3.593972 1 O s 313 3.502924 10 C py
287 -3.310392 9 C px 371 -3.240817 12 C py
Vector 250 Occ=0.000000D+00 E= 1.469395D+00
MO Center= -2.0D+00, 2.9D-01, -9.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.961816 12 C s 39 17.439912 2 C s
371 -12.307602 12 C py 184 10.176938 7 C s
41 -8.475805 2 C py 157 7.045612 6 C py
40 6.875452 2 C px 68 -6.582025 3 C s
282 -4.846223 9 C s 69 -4.560103 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479453D+00
MO Center= -8.7D-01, 3.8D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.942865 5 C py 282 -10.694772 9 C s
157 10.599282 6 C py 371 -10.188830 12 C py
41 -9.864281 2 C py 156 9.764658 6 C px
184 9.468758 7 C s 370 8.285480 12 C px
340 8.086705 11 C s 99 6.871325 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482987D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.975060 3 C s 39 -23.025233 2 C s
184 -12.111041 7 C s 97 -11.614211 4 C s
40 -10.773944 2 C px 10 -8.461047 1 O s
282 8.074938 9 C s 70 -6.815968 3 C py
371 6.751296 12 C py 369 6.584485 12 C s
Vector 253 Occ=0.000000D+00 E= 1.492703D+00
MO Center= -8.0D-01, 5.6D-01, -5.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.327285 4 C dyz 300 1.977839 9 C dyz
86 -1.961588 3 C dyz 329 -1.649994 10 C dyz
202 1.390255 7 C dyz 57 -1.371566 2 C dyz
358 -1.337045 11 C dyz 142 -1.330135 5 C dxz
144 1.309751 5 C dyz 68 1.090384 3 C s
Vector 254 Occ=0.000000D+00 E= 1.495174D+00
MO Center= -8.1D-01, 1.9D-02, -5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.960554 10 C dyz 356 -1.956315 11 C dxz
142 -1.776252 5 C dxz 113 1.731541 4 C dxz
162 1.735080 6 C pz 376 -1.701681 12 C pz
84 1.456646 3 C dxz 300 -1.430174 9 C dyz
327 1.432190 10 C dxz 115 1.256070 4 C dyz
Vector 255 Occ=0.000000D+00 E= 1.500336D+00
MO Center= -6.4D-01, -9.8D-02, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.611482 7 C s 282 -13.888198 9 C s
157 -9.497399 6 C py 369 -9.258068 12 C s
39 7.438761 2 C s 186 -6.976711 7 C py
284 -6.030003 9 C py 371 6.037593 12 C py
128 -5.931537 5 C py 340 4.974571 11 C s
Vector 256 Occ=0.000000D+00 E= 1.507723D+00
MO Center= -8.7D-01, 2.0D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.216095 6 C s 370 -8.615407 12 C px
282 7.852550 9 C s 340 -6.311089 11 C s
371 -6.071352 12 C py 156 -4.791894 6 C px
342 -4.331021 11 C py 68 4.175291 3 C s
157 4.027873 6 C py 41 3.469742 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534969D+00
MO Center= -4.6D-01, 1.7D+00, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 18.991735 12 C px 156 18.041227 6 C px
184 -14.204473 7 C s 128 12.285184 5 C py
97 -11.859386 4 C s 41 -11.615877 2 C py
340 10.711142 11 C s 369 -9.568489 12 C s
68 9.252897 3 C s 315 -8.397966 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549046D+00
MO Center= -1.3D+00, -9.7D-01, -7.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.762319 6 C s 369 -28.623707 12 C s
39 16.547909 2 C s 370 -14.699476 12 C px
126 -12.793754 5 C s 101 12.291222 4 C s
68 -11.400957 3 C s 156 -11.430994 6 C px
97 11.271783 4 C s 315 -11.245201 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558158D+00
MO Center= -4.4D-01, 1.7D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.154723 6 C px 370 22.744567 12 C px
369 16.427707 12 C s 186 -13.337754 7 C py
342 12.255485 11 C py 126 -10.652279 5 C s
155 -9.791373 6 C s 311 8.662767 10 C s
371 8.288116 12 C py 97 7.221096 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567924D+00
MO Center= -9.0D-01, 5.1D-02, -5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 43.001521 6 C s 369 -40.366414 12 C s
184 -31.650129 7 C s 282 25.207216 9 C s
39 24.883143 2 C s 311 -24.056694 10 C s
340 23.952476 11 C s 126 -22.432414 5 C s
68 -21.875143 3 C s 97 19.414013 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653280D+00
MO Center= -9.9D-01, 7.9D-01, -5.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.418931 10 C s 282 -7.569075 9 C s
369 6.911260 12 C s 340 -5.888022 11 C s
131 4.655956 5 C px 186 -4.557714 7 C py
74 -4.455578 3 C py 341 -4.174754 11 C px
156 3.966877 6 C px 155 -3.821400 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655770D+00
MO Center= -5.0D-01, 2.4D-01, -3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.247025 6 C dyz 200 -2.285458 7 C dxz
387 -2.149083 12 C dyz 265 1.971064 8 Br fxxz
142 1.731103 5 C dxz 144 1.501752 5 C dyz
298 1.470027 9 C dxz 356 -1.445454 11 C dxz
113 -1.271771 4 C dxz 327 1.226102 10 C dxz
Vector 263 Occ=0.000000D+00 E= 1.672049D+00
MO Center= -7.3D-01, 6.7D-01, -4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.249415 11 C s 369 -7.014580 12 C s
126 -5.766905 5 C s 97 5.603011 4 C s
155 5.264672 6 C s 311 -5.246428 10 C s
161 4.443842 6 C py 103 4.079052 4 C py
342 3.766284 11 C py 371 3.772006 12 C py
Vector 264 Occ=0.000000D+00 E= 1.680923D+00
MO Center= -1.3D+00, 4.4D-01, -6.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.734036 4 C s 340 7.373346 11 C s
39 6.127607 2 C s 370 5.641592 12 C px
155 -5.358681 6 C s 185 -4.968482 7 C px
126 -4.939366 5 C s 157 4.359847 6 C py
156 4.181840 6 C px 68 -4.060798 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712790D+00
MO Center= -5.1D-01, -2.6D-01, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.360574 12 C s 39 -5.889091 2 C s
126 -5.499788 5 C s 157 3.555044 6 C py
185 -3.562165 7 C px 287 -3.469973 9 C px
315 -3.480185 10 C s 41 3.302247 2 C py
430 3.256075 17 H s 282 -2.907713 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718481D+00
MO Center= -1.1D+00, 1.5D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.243616 6 C dxz 385 2.820888 12 C dxz
202 -2.671727 7 C dyz 358 2.086641 11 C dyz
298 -1.595644 9 C dxz 327 -1.544457 10 C dxz
144 1.437405 5 C dyz 300 -1.319581 9 C dyz
329 1.182366 10 C dyz 267 -1.153591 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740026D+00
MO Center= -1.2D+00, 7.0D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.595709 6 C s 184 -7.854769 7 C s
311 -7.798027 10 C s 126 -7.037454 5 C s
340 6.648711 11 C s 369 -6.294833 12 C s
97 6.090391 4 C s 209 5.922662 8 Br s
68 -4.807788 3 C s 282 4.818123 9 C s
Vector 268 Occ=0.000000D+00 E= 1.759799D+00
MO Center= 1.6D-01, -1.2D-01, -1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.335441 5 C s 157 -9.271227 6 C py
186 -8.325700 7 C py 189 7.355003 7 C px
97 -6.929928 4 C s 39 -6.616578 2 C s
369 6.649026 12 C s 210 -6.072353 8 Br s
209 -5.965165 8 Br s 371 5.937416 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865255D+00
MO Center= -1.7D+00, 5.8D-01, -7.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.524089 12 C py 156 6.078480 6 C px
68 5.861394 3 C s 186 -5.884349 7 C py
40 -5.626189 2 C px 340 5.625528 11 C s
370 4.780139 12 C px 39 -4.544196 2 C s
369 4.463500 12 C s 157 -4.026640 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904650D+00
MO Center= -2.5D+00, 1.4D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.492087 2 C dyz 385 -1.952430 12 C dxz
28 -1.717942 1 O dyz 84 1.622040 3 C dxz
171 -1.616442 6 C dxz 144 -1.509375 5 C dyz
113 1.327998 4 C dxz 387 1.181687 12 C dyz
86 1.096908 3 C dyz 173 -0.885127 6 C dyz
Vector 271 Occ=0.000000D+00 E= 1.916216D+00
MO Center= 2.4D-01, 1.3D+00, -5.1D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.651453 8 Br s 241 -8.318644 8 Br dxx
210 7.108661 8 Br s 208 -6.986893 8 Br s
126 6.444515 5 C s 246 -6.317403 8 Br dzz
244 -5.932474 8 Br dyy 157 -4.038188 6 C py
247 -3.920593 8 Br dxx 250 -3.656814 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930364D+00
MO Center= 4.2D-01, -5.6D-01, -1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.083176 8 Br s 126 -11.042484 5 C s
68 -9.604226 3 C s 282 -9.522784 9 C s
155 9.140774 6 C s 97 8.944480 4 C s
371 -8.626701 12 C py 157 8.413879 6 C py
340 -8.089689 11 C s 39 8.030070 2 C s
Vector 273 Occ=0.000000D+00 E= 1.942991D+00
MO Center= -4.1D-01, -1.7D+00, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.326569 8 Br s 210 11.365507 8 Br s
241 -9.797943 8 Br dxx 208 -9.037769 8 Br s
282 8.306777 9 C s 244 -8.233078 8 Br dyy
246 -8.223639 8 Br dzz 189 -5.326676 7 C px
247 -4.958824 8 Br dxx 312 -4.969875 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970294D+00
MO Center= 7.8D-01, -1.4D-01, 4.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.145870 8 Br s 210 15.334659 8 Br s
208 -13.956490 8 Br s 241 -13.903019 8 Br dxx
244 -12.968242 8 Br dyy 246 -12.397948 8 Br dzz
156 -9.427957 6 C px 282 8.591490 9 C s
252 -7.559339 8 Br dzz 340 7.532247 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990466D+00
MO Center= 2.2D+00, -8.3D-01, 5.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -2.481397 8 Br dyz 239 2.441229 8 Br dyz
257 -2.365823 8 Br fxyz 267 1.710614 8 Br fxyz
251 1.100535 8 Br dyz 233 -0.706144 8 Br dyz
162 0.652622 6 C pz 133 -0.563462 5 C pz
376 -0.476934 12 C pz 55 0.440993 2 C dxz
Vector 276 Occ=0.000000D+00 E= 1.991209D+00
MO Center= -2.8D-01, 1.8D+00, -2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.207269 4 C s 126 -9.882822 5 C s
68 -9.596665 3 C s 157 7.276513 6 C py
39 6.183161 2 C s 69 -5.953985 3 C px
112 -5.637194 4 C dxy 371 -5.435056 12 C py
83 -5.048147 3 C dxy 127 4.958642 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014555D+00
MO Center= -1.8D+00, 9.3D-01, -7.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.529499 2 C dxz 26 1.810079 1 O dxz
257 -1.716758 8 Br fxyz 311 -1.484770 10 C s
387 -1.433504 12 C dyz 340 1.408664 11 C s
209 -1.292930 8 Br s 267 1.267921 8 Br fxyz
86 1.181396 3 C dyz 282 1.164028 9 C s
Vector 278 Occ=0.000000D+00 E= 2.016801D+00
MO Center= -8.9D-01, -1.5D+00, -6.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.153984 10 C s 340 -11.219876 11 C s
209 11.117497 8 Br s 282 -9.346257 9 C s
184 6.553154 7 C s 369 6.395148 12 C s
157 5.467289 6 C py 283 5.424498 9 C px
185 -5.375376 7 C px 371 -5.398485 12 C py
Vector 279 Occ=0.000000D+00 E= 2.038285D+00
MO Center= 2.4D+00, -8.9D-01, 5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.247117 8 Br fyyz 270 -2.151548 8 Br fyyz
262 -1.190847 8 Br fzzz 257 0.979070 8 Br fxyz
272 0.896698 8 Br fzzz 267 -0.620713 8 Br fxyz
255 0.492653 8 Br fxxz 265 -0.472660 8 Br fxxz
144 -0.391262 5 C dyz 385 -0.389887 12 C dxz
Vector 280 Occ=0.000000D+00 E= 2.065191D+00
MO Center= 2.7D-01, 7.1D-02, -1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.450732 8 Br s 210 4.468939 8 Br s
241 -3.732049 8 Br dxx 246 -3.688440 8 Br dzz
370 -3.690112 12 C px 340 -3.565830 11 C s
208 -3.494980 8 Br s 315 3.424696 10 C s
188 -3.174306 7 C s 244 -2.487216 8 Br dyy
Vector 281 Occ=0.000000D+00 E= 2.068602D+00
MO Center= 1.9D+00, -6.0D-01, 4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.150563 8 Br fxyz 267 -2.897190 8 Br fxyz
243 -1.630492 8 Br dxz 219 1.453942 8 Br pz
255 -1.388872 8 Br fxxz 237 1.334115 8 Br dxz
162 -1.070620 6 C pz 191 0.892089 7 C pz
55 0.886591 2 C dxz 245 -0.862384 8 Br dyz
Vector 282 Occ=0.000000D+00 E= 2.074901D+00
MO Center= 2.0D+00, -9.4D-01, 4.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.668801 8 Br pz 243 -2.623743 8 Br dxz
255 -2.243303 8 Br fxxz 257 -2.178010 8 Br fxyz
237 2.165006 8 Br dxz 216 1.530621 8 Br pz
270 -1.486731 8 Br fyyz 267 1.437591 8 Br fxyz
265 1.115882 8 Br fxxz 191 1.039268 7 C pz
Vector 283 Occ=0.000000D+00 E= 2.084074D+00
MO Center= 1.5D+00, -9.4D-01, 2.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.933273 8 Br s 210 6.855573 8 Br s
244 -6.301351 8 Br dyy 208 -6.004883 8 Br s
282 5.895226 9 C s 184 -5.203742 7 C s
241 -5.049842 8 Br dxx 246 -4.915625 8 Br dzz
311 -4.877229 10 C s 340 4.317173 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107237D+00
MO Center= 7.6D-01, -3.1D-01, 1.6D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.908093 8 Br s 210 12.216840 8 Br s
369 -10.472865 12 C s 246 -9.726263 8 Br dzz
208 -9.545580 8 Br s 244 -8.500539 8 Br dyy
156 -8.241270 6 C px 241 -7.194182 8 Br dxx
370 -6.300660 12 C px 250 -5.588825 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.115996D+00
MO Center= 2.4D+00, -8.7D-01, 5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.908852 8 Br fxxz 265 -2.461147 8 Br fxxz
243 -1.658333 8 Br dxz 260 -1.416719 8 Br fyyz
249 1.347088 8 Br dxz 237 1.217384 8 Br dxz
219 1.154613 8 Br pz 376 -1.041582 12 C pz
262 -0.990500 8 Br fzzz 173 0.911553 6 C dyz
Vector 286 Occ=0.000000D+00 E= 2.125085D+00
MO Center= 1.4D+00, -7.0D-02, 2.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.417187 7 C px 155 4.505690 6 C s
169 3.033048 6 C dxx 141 2.782957 5 C dxy
383 -2.773226 12 C dxx 209 2.621709 8 Br s
157 -2.560007 6 C py 186 -2.481883 7 C py
315 -2.412966 10 C s 184 -2.377242 7 C s
Vector 287 Occ=0.000000D+00 E= 2.146440D+00
MO Center= 9.6D-01, -4.4D-01, 7.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.076469 8 Br s 155 6.969980 6 C s
186 -6.750346 7 C py 184 -6.531962 7 C s
218 5.324374 8 Br py 157 -5.150007 6 C py
210 4.898514 8 Br s 156 3.483600 6 C px
283 -3.423516 9 C px 93 -3.357238 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180511D+00
MO Center= -5.2D-01, 1.4D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.550552 12 C dyy 97 -4.199320 4 C s
40 -3.959075 2 C px 68 3.947187 3 C s
282 -3.652171 9 C s 126 3.582103 5 C s
430 -3.294804 17 H s 297 -3.171900 9 C dxy
209 3.098994 8 Br s 315 -3.033690 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217822D+00
MO Center= 1.4D+00, -1.5D-01, 2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.368363 8 Br s 155 -9.059376 6 C s
186 7.535434 7 C py 340 6.529565 11 C s
282 6.120928 9 C s 218 -5.921495 8 Br py
210 5.591827 8 Br s 189 -5.187631 7 C px
156 -4.254318 6 C px 311 -3.581848 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249470D+00
MO Center= -7.8D-01, 6.4D-01, -4.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.552718 8 Br s 140 8.052656 5 C dxx
420 -7.122693 16 H s 122 6.421353 5 C s
114 -5.763285 4 C dyy 410 5.279952 15 H s
93 -5.044839 4 C s 210 4.751547 8 Br s
126 -4.425296 5 C s 172 -4.410941 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254961D+00
MO Center= 1.0D+00, -1.4D-01, 1.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.676077 8 Br s 210 7.395058 8 Br s
155 -6.544750 6 C s 244 -5.003641 8 Br dyy
208 -4.916188 8 Br s 400 -4.787675 14 H s
223 -4.746428 8 Br px 246 -4.661269 8 Br dzz
268 4.249898 8 Br fxzz 241 -4.075801 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.295080D+00
MO Center= -4.2D-01, -1.8D-01, -3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.580050 10 C dyy 440 -7.540426 18 H s
209 7.502750 8 Br s 307 7.158097 10 C s
354 -6.524050 11 C dxx 410 -5.590467 15 H s
450 5.543759 19 H s 336 -5.321998 11 C s
400 5.335387 14 H s 114 5.041682 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339280D+00
MO Center= 2.5D+00, -9.2D-01, 5.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.582769 8 Br pz 216 15.226525 8 Br pz
222 -8.924565 8 Br pz 265 -8.665194 8 Br fxxz
270 -8.654608 8 Br fyyz 272 -8.655252 8 Br fzzz
255 -7.522677 8 Br fxxz 260 -7.489384 8 Br fyyz
262 -7.486429 8 Br fzzz 225 4.696617 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344947D+00
MO Center= -1.3D-01, -1.8D-01, -2.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.281561 8 Br s 210 10.436439 8 Br s
184 -8.818270 7 C s 223 -6.514000 8 Br px
39 -6.137845 2 C s 450 -6.160078 19 H s
217 -5.934351 8 Br px 354 5.901520 11 C dxx
189 -5.567196 7 C px 384 5.056346 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368231D+00
MO Center= -1.6D+00, 6.0D-01, -7.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.291713 1 O s 184 -6.984781 7 C s
390 -6.919632 13 H s 155 6.821678 6 C s
218 5.859180 8 Br py 140 5.220505 5 C dxx
420 -5.232020 16 H s 12 4.581715 1 O py
410 4.430307 15 H s 170 4.398225 6 C dxy
Vector 296 Occ=0.000000D+00 E= 2.407343D+00
MO Center= -2.0D-01, 2.2D-01, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.027229 8 Br s 184 -7.101977 7 C s
10 -7.049846 1 O s 210 6.216321 8 Br s
218 5.910238 8 Br py 223 -5.080288 8 Br px
217 -4.187881 8 Br px 390 3.785701 13 H s
384 3.710688 12 C dxy 254 -3.590211 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438287D+00
MO Center= -2.2D+00, 7.7D-01, -9.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.513907 8 Br s 10 -10.417565 1 O s
39 -8.036756 2 C s 53 7.716642 2 C dxx
354 7.680960 11 C dxx 369 7.058087 12 C s
450 -6.949000 19 H s 440 6.870511 18 H s
68 6.827776 3 C s 311 6.256134 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484480D+00
MO Center= 1.0D-01, 4.7D-01, -1.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.221978 5 C s 97 -9.177833 4 C s
282 -7.968855 9 C s 140 -7.835867 5 C dxx
410 -7.579082 15 H s 209 7.380668 8 Br s
420 7.351056 16 H s 112 6.736386 4 C dxy
114 6.197201 4 C dyy 186 -5.782533 7 C py
Vector 299 Occ=0.000000D+00 E= 2.495897D+00
MO Center= 4.7D-01, -1.3D-01, -7.6D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.462730 8 Br s 210 8.908704 8 Br s
185 -7.891332 7 C px 246 -5.788666 8 Br dzz
244 -5.688932 8 Br dyy 184 -5.644035 7 C s
217 -5.585685 8 Br px 208 -5.326856 8 Br s
170 5.296007 6 C dxy 189 -5.020201 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541419D+00
MO Center= 1.1D+00, -4.7D-01, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.854556 8 Br py 215 11.942662 8 Br py
264 -7.872417 8 Br fxxy 184 7.273229 7 C s
221 -7.088202 8 Br py 269 -7.073150 8 Br fyyy
271 -6.992788 8 Br fyzz 311 7.027323 10 C s
210 -6.686655 8 Br s 209 -6.650505 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562481D+00
MO Center= -1.5D+00, 9.9D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.758163 8 Br py 68 8.581044 3 C s
97 -8.340843 4 C s 215 7.300272 8 Br py
189 6.545230 7 C px 83 6.025857 3 C dxy
209 -5.959515 8 Br s 54 5.633210 2 C dxy
112 5.638409 4 C dxy 160 -5.644438 6 C px
Vector 302 Occ=0.000000D+00 E= 2.612968D+00
MO Center= -3.1D-01, 7.2D-02, -3.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.666728 8 Br s 217 9.350068 8 Br px
170 9.166077 6 C dxy 184 9.209824 7 C s
209 -8.978529 8 Br s 384 8.926624 12 C dxy
189 7.209117 7 C px 223 6.282394 8 Br px
155 -5.388185 6 C s 214 5.408325 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.632157D+00
MO Center= -7.9D-01, 6.4D-01, -4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.388241 8 Br pz 216 1.377721 8 Br pz
265 -1.033380 8 Br fxxz 272 -0.899672 8 Br fzzz
270 -0.893114 8 Br fyyz 222 -0.853528 8 Br pz
225 0.713216 8 Br pz 255 -0.653445 8 Br fxxz
262 -0.642599 8 Br fzzz 154 0.637705 6 C pz
Vector 304 Occ=0.000000D+00 E= 2.649379D+00
MO Center= -8.2D-01, -1.6D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.602542 7 C pz 310 0.591542 10 C pz
219 0.564853 8 Br pz 281 0.556915 9 C pz
38 -0.542491 2 C pz 306 -0.520973 10 C pz
96 -0.506461 4 C pz 179 -0.506891 7 C pz
191 0.507159 7 C pz 339 0.501536 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778865D+00
MO Center= -1.8D+00, 8.5D-01, -8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.930873 8 Br px 209 10.907452 8 Br s
214 6.841473 8 Br px 189 5.267855 7 C px
263 -4.261032 8 Br fxxx 268 -4.155547 8 Br fxzz
210 -4.133738 8 Br s 266 -4.145420 8 Br fxyy
220 -4.029154 8 Br px 39 3.957729 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791663D+00
MO Center= -1.6D+00, 4.0D-01, -8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.036851 8 Br px 376 -1.009257 12 C pz
209 0.979654 8 Br s 67 0.921606 3 C pz
339 -0.864256 11 C pz 162 0.780636 6 C pz
63 -0.683201 3 C pz 335 0.646537 11 C pz
368 -0.606068 12 C pz 214 0.594476 8 Br px
Vector 307 Occ=0.000000D+00 E= 2.807458D+00
MO Center= -6.8D-01, -4.1D-01, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.909580 7 C pz 310 -0.904738 10 C pz
96 -0.763667 4 C pz 306 0.671390 10 C pz
179 -0.665479 7 C pz 339 -0.654328 11 C pz
298 -0.564811 9 C dxz 92 0.558881 4 C pz
187 -0.517926 7 C pz 162 0.509602 6 C pz
Vector 308 Occ=0.000000D+00 E= 2.813792D+00
MO Center= 2.9D-01, 2.6D-02, -4.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.208740 8 Br s 217 17.522578 8 Br px
214 10.036967 8 Br px 208 -6.641362 8 Br s
263 -6.493693 8 Br fxxx 282 6.302450 9 C s
241 -6.259193 8 Br dxx 268 -6.165593 8 Br fxzz
246 -5.971776 8 Br dzz 220 -5.883834 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.819099D+00
MO Center= -4.2D-01, 1.4D+00, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.574274 8 Br s 217 2.211335 8 Br px
214 1.266527 8 Br px 125 0.993063 5 C pz
208 -0.847238 8 Br s 282 0.838982 9 C s
38 -0.828684 2 C pz 263 -0.812253 8 Br fxxx
241 -0.807557 8 Br dxx 268 -0.773672 8 Br fxzz
Vector 310 Occ=0.000000D+00 E= 2.838427D+00
MO Center= -8.4D-01, -5.8D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.099793 9 C pz 162 -0.824114 6 C pz
277 -0.784195 9 C pz 376 0.772602 12 C pz
368 0.766312 12 C pz 267 0.659192 8 Br fxyz
202 0.573682 7 C dyz 364 -0.540917 12 C pz
154 -0.532026 6 C pz 96 0.520124 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841765D+00
MO Center= -7.9D-01, 7.5D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.881311 5 C pz 67 -0.695755 3 C pz
310 0.686444 10 C pz 121 -0.626714 5 C pz
96 -0.582805 4 C pz 339 -0.555370 11 C pz
38 0.552304 2 C pz 63 0.502194 3 C pz
306 -0.490305 10 C pz 46 0.484951 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895346D+00
MO Center= -6.6D-01, 1.8D+00, -3.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.855609 12 C s 156 6.242267 6 C px
370 5.674527 12 C px 217 -5.426647 8 Br px
40 -4.641101 2 C px 155 -4.501363 6 C s
410 4.211710 15 H s 10 -4.132492 1 O s
68 3.916228 3 C s 189 -3.293944 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917296D+00
MO Center= -1.0D+00, -1.1D+00, -6.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.035703 8 Br s 155 -8.639334 6 C s
185 -6.351261 7 C px 39 6.234378 2 C s
217 5.199564 8 Br px 440 -4.978681 18 H s
157 4.654762 6 C py 184 4.577771 7 C s
370 4.055387 12 C px 208 -3.915447 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925404D+00
MO Center= -8.9D-01, 3.0D-01, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.030679 6 C pz 154 0.981713 6 C pz
38 -0.787083 2 C pz 368 0.780301 12 C pz
150 -0.650857 6 C pz 202 -0.608660 7 C dyz
183 -0.605173 7 C pz 281 -0.586279 9 C pz
376 -0.583597 12 C pz 34 0.545187 2 C pz
Vector 315 Occ=0.000000D+00 E= 3.026290D+00
MO Center= -7.2D-01, -5.1D-02, -5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.144314 8 Br s 217 5.081233 8 Br px
184 4.087265 7 C s 156 -3.422344 6 C px
369 -3.267549 12 C s 370 -3.254579 12 C px
214 2.929326 8 Br px 430 -2.842375 17 H s
186 2.625594 7 C py 283 2.603508 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042589D+00
MO Center= -7.9D-01, 5.8D-01, -4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.620933 9 C s 68 4.370950 3 C s
420 -4.123748 16 H s 157 3.725727 6 C py
127 3.649144 5 C px 340 -3.492346 11 C s
126 -3.449545 5 C s 341 -3.422251 11 C px
371 -3.407468 12 C py 450 -3.304720 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049473D+00
MO Center= -9.2D-01, 3.1D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.725691 8 Br fxyz 191 0.717925 7 C pz
162 -0.646740 6 C pz 51 0.627577 2 C dyz
323 0.613659 10 C dyz 379 0.596042 12 C dxz
165 -0.529478 6 C dxz 350 0.514323 11 C dxz
138 0.506756 5 C dyz 202 0.501165 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065524D+00
MO Center= -1.0D+00, -9.9D-01, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.268411 8 Br s 184 4.767568 7 C s
217 3.940837 8 Br px 282 -3.640926 9 C s
214 2.230632 8 Br px 283 2.224907 9 C px
185 -2.165843 7 C px 341 2.079001 11 C px
430 -2.057511 17 H s 284 -1.936011 9 C py
Vector 319 Occ=0.000000D+00 E= 3.079669D+00
MO Center= -3.8D-01, 1.7D+00, -2.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.233207 8 Br s 39 -5.428816 2 C s
370 -4.818012 12 C px 155 4.603771 6 C s
217 3.866191 8 Br px 218 -3.763167 8 Br py
184 3.645350 7 C s 127 3.587060 5 C px
156 -3.361718 6 C px 208 -2.587055 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.082725D+00
MO Center= -8.9D-01, 4.9D-01, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.366052 8 Br s 162 1.138248 6 C pz
376 -1.057084 12 C pz 39 -1.031164 2 C s
370 -0.891729 12 C px 155 0.808284 6 C s
217 0.722455 8 Br px 184 0.714571 7 C s
267 0.641036 8 Br fxyz 191 -0.631024 7 C pz
Vector 321 Occ=0.000000D+00 E= 3.135046D+00
MO Center= -7.7D-01, 1.0D+00, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.121975 6 C pz 368 -0.969735 12 C pz
162 0.894769 6 C pz 158 -0.880981 6 C pz
376 -0.860870 12 C pz 372 0.803011 12 C pz
96 0.757685 4 C pz 67 -0.734600 3 C pz
150 -0.703582 6 C pz 115 -0.648378 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152073D+00
MO Center= -8.2D-01, -2.5D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.962158 7 C pz 339 -0.898675 11 C pz
387 -0.793899 12 C dyz 310 0.786710 10 C pz
329 0.754761 10 C dyz 173 0.737970 6 C dyz
356 -0.727238 11 C dxz 300 -0.689584 9 C dyz
281 -0.683497 9 C pz 38 0.678349 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207053D+00
MO Center= -1.7D+00, 9.2D-01, -8.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.098661 1 O s 68 -3.437339 3 C s
39 3.395602 2 C s 14 -3.019988 1 O s
156 2.831009 6 C px 40 2.336010 2 C px
155 2.268077 6 C s 186 -2.163242 7 C py
27 -1.859572 1 O dyy 29 -1.792097 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.209797D+00
MO Center= -9.4D-01, 2.5D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.813806 10 C dyz 107 -0.671695 4 C dxz
78 0.632697 3 C dxz 138 -0.634353 5 C dyz
294 0.582547 9 C dyz 329 -0.519408 10 C dyz
51 -0.514142 2 C dyz 358 0.481759 11 C dyz
350 0.453166 11 C dxz 202 0.448786 7 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215735D+00
MO Center= -8.0D-01, 2.4D-02, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.840483 10 C dxz 292 0.790836 9 C dxz
109 0.663002 4 C dyz 352 -0.599319 11 C dyz
327 0.536370 10 C dxz 298 -0.533336 9 C dxz
80 0.506077 3 C dyz 196 -0.506329 7 C dyz
368 0.485193 12 C pz 57 0.394260 2 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226103D+00
MO Center= -1.0D+00, 1.5D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.468089 7 C s 155 -4.349800 6 C s
340 4.099768 11 C s 68 4.026934 3 C s
282 3.869576 9 C s 186 3.333712 7 C py
10 -2.353879 1 O s 209 -2.358057 8 Br s
40 -2.278710 2 C px 440 -2.282573 18 H s
Vector 327 Occ=0.000000D+00 E= 3.256302D+00
MO Center= -9.8D-01, -8.9D-02, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.675242 6 C s 157 -4.542706 6 C py
185 3.899224 7 C px 370 -3.779002 12 C px
186 -3.538781 7 C py 184 -3.487940 7 C s
209 -3.464344 8 Br s 39 -3.301448 2 C s
371 2.559547 12 C py 41 2.432151 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297589D+00
MO Center= -8.7D-01, 1.8D+00, -4.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.926281 5 C dxz 86 0.905865 3 C dyz
80 -0.844085 3 C dyz 49 0.801236 2 C dxz
115 -0.719566 4 C dyz 142 -0.664729 5 C dxz
51 0.653026 2 C dyz 109 0.605243 4 C dyz
57 -0.481950 2 C dyz 55 -0.455561 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307428D+00
MO Center= -1.3D+00, 7.0D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.938724 1 O s 369 -5.681380 12 C s
155 5.478507 6 C s 370 -5.141539 12 C px
68 -5.038791 3 C s 156 -4.824265 6 C px
40 3.535001 2 C px 217 -3.395695 8 Br px
184 3.244451 7 C s 210 2.110873 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314830D+00
MO Center= -1.0D+00, -9.6D-02, -6.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.455513 7 C s 126 6.116836 5 C s
39 -5.922476 2 C s 156 -5.388901 6 C px
369 -4.319679 12 C s 370 -4.137420 12 C px
340 -3.930049 11 C s 68 3.045151 3 C s
97 -2.897985 4 C s 10 -2.791782 1 O s
Vector 331 Occ=0.000000D+00 E= 3.317895D+00
MO Center= -7.7D-01, -9.8D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.910658 9 C dyz 300 -0.892557 9 C dyz
350 -0.809999 11 C dxz 356 0.748547 11 C dxz
196 -0.703180 7 C dyz 202 0.632685 7 C dyz
327 -0.602474 10 C dxz 321 0.598128 10 C dxz
184 0.546850 7 C s 165 -0.507925 6 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336073D+00
MO Center= -1.6D+00, 2.8D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.207874 1 O s 282 -3.392327 9 C s
40 3.319654 2 C px 340 -3.247685 11 C s
370 -3.144146 12 C px 410 -2.928330 15 H s
97 2.576719 4 C s 384 -2.568927 12 C dxy
170 -2.298310 6 C dxy 156 -1.914066 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356159D+00
MO Center= -1.0D+00, 9.9D-03, -6.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.810440 11 C dyz 196 -0.673420 7 C dyz
292 0.649531 9 C dxz 49 -0.609539 2 C dxz
381 -0.596778 12 C dyz 51 0.590665 2 C dyz
329 0.568749 10 C dyz 358 -0.568380 11 C dyz
107 -0.564995 4 C dxz 138 -0.519590 5 C dyz
Vector 334 Occ=0.000000D+00 E= 3.360151D+00
MO Center= -8.3D-01, 8.5D-01, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.880741 4 C s 369 -5.146557 12 C s
10 4.641994 1 O s 156 -4.619231 6 C px
155 4.509100 6 C s 370 -3.505533 12 C px
69 -3.121575 3 C px 209 -3.093642 8 Br s
400 -3.070336 14 H s 40 2.937028 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371595D+00
MO Center= -5.8D-01, 9.6D-01, -4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.879937 6 C dyz 78 0.833805 3 C dxz
138 0.765774 5 C dyz 144 -0.597941 5 C dyz
187 0.598730 7 C pz 84 -0.589630 3 C dxz
165 -0.538948 6 C dxz 194 -0.540101 7 C dxz
173 0.529355 6 C dyz 158 -0.524796 6 C pz
Vector 336 Occ=0.000000D+00 E= 3.378571D+00
MO Center= -8.1D-01, -9.7D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.609952 10 C s 155 -6.763099 6 C s
282 -6.211621 9 C s 430 -4.019432 17 H s
217 -3.991996 8 Br px 126 3.776994 5 C s
450 -3.676443 19 H s 283 3.340728 9 C px
369 3.345463 12 C s 185 -3.280836 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385185D+00
MO Center= -7.9D-01, 9.4D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.043469 6 C dxy 384 2.942131 12 C dxy
68 2.843136 3 C s 209 -2.434547 8 Br s
369 2.429266 12 C s 217 -2.292443 8 Br px
440 2.060062 18 H s 39 -1.983540 2 C s
103 -1.746531 4 C py 54 1.717157 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395527D+00
MO Center= -1.1D+00, 5.8D-01, -5.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.374552 12 C s 155 5.809072 6 C s
68 -3.696048 3 C s 311 -3.616952 10 C s
282 -3.582817 9 C s 186 -3.349725 7 C py
39 3.243238 2 C s 97 -2.996344 4 C s
156 2.918787 6 C px 209 2.139001 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408696D+00
MO Center= -1.1D+00, 5.5D-01, -5.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.493437 12 C s 39 -4.857942 2 C s
340 -4.735115 11 C s 282 -3.854741 9 C s
155 3.446223 6 C s 40 -3.271247 2 C px
341 -3.226629 11 C px 97 -2.766789 4 C s
440 2.517026 18 H s 10 -2.375932 1 O s
Vector 340 Occ=0.000000D+00 E= 3.440658D+00
MO Center= -3.0D-01, 5.7D-01, -3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.420386 7 C s 282 -3.981859 9 C s
284 -2.810737 9 C py 39 -2.775418 2 C s
185 -2.707673 7 C px 370 -2.606652 12 C px
156 -2.566234 6 C px 209 2.407236 8 Br s
430 -2.322107 17 H s 311 2.306234 10 C s
Vector 341 Occ=0.000000D+00 E= 3.459794D+00
MO Center= -1.3D+00, 5.7D-01, -6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.875495 6 C pz 372 -0.794558 12 C pz
51 0.787157 2 C dyz 107 -0.773313 4 C dxz
55 0.765485 2 C dxz 352 -0.739955 11 C dyz
292 -0.735653 9 C dxz 49 -0.722824 2 C dxz
376 0.716367 12 C pz 162 -0.685995 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472685D+00
MO Center= -6.7D-01, -2.4D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.635769 10 C s 282 -6.101154 9 C s
217 4.667951 8 Br px 369 4.660760 12 C s
155 -4.367183 6 C s 340 -3.933205 11 C s
126 3.508879 5 C s 39 -3.279013 2 C s
313 2.801131 10 C py 214 2.599202 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492442D+00
MO Center= -4.7D-01, -2.8D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.765404 10 C dxz 294 0.759554 9 C dyz
187 0.752843 7 C pz 285 -0.709708 9 C pz
196 0.695708 7 C dyz 171 -0.681700 6 C dxz
300 -0.641517 9 C dyz 165 0.630106 6 C dxz
372 -0.613027 12 C pz 78 -0.572948 3 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497855D+00
MO Center= -8.5D-01, -9.8D-02, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.622616 3 C s 97 -5.855659 4 C s
340 5.662835 11 C s 40 -4.359752 2 C px
217 -4.144917 8 Br px 311 -3.968262 10 C s
39 -3.600657 2 C s 370 3.270392 12 C px
155 -3.220957 6 C s 70 -3.192244 3 C py
Vector 345 Occ=0.000000D+00 E= 3.510884D+00
MO Center= -6.3D-01, 4.7D-01, -4.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.184227 11 C s 369 -6.821355 12 C s
311 -5.951309 10 C s 97 5.831986 4 C s
68 -5.599653 3 C s 126 -5.385558 5 C s
155 5.213955 6 C s 157 5.070478 6 C py
282 4.921069 9 C s 127 4.282502 5 C px
Vector 346 Occ=0.000000D+00 E= 3.530008D+00
MO Center= -1.2D+00, 6.5D-01, -6.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.308649 5 C s 371 -5.346796 12 C py
97 -3.765113 4 C s 10 3.283249 1 O s
40 3.268211 2 C px 99 3.121368 4 C py
156 -3.123142 6 C px 282 2.844661 9 C s
284 2.774414 9 C py 185 2.748577 7 C px
Vector 347 Occ=0.000000D+00 E= 3.530700D+00
MO Center= -9.5D-01, 5.9D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.183790 5 C s 371 -2.706856 12 C py
97 -1.938108 4 C s 10 1.675946 1 O s
40 1.670694 2 C px 99 1.610976 4 C py
156 -1.592706 6 C px 282 1.426918 9 C s
284 1.403039 9 C py 185 1.390115 7 C px
Vector 348 Occ=0.000000D+00 E= 3.547743D+00
MO Center= -8.2D-01, 2.8D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.336758 10 C s 369 10.253292 12 C s
97 -9.737890 4 C s 68 9.670397 3 C s
155 -9.137687 6 C s 282 -9.050958 9 C s
340 -6.457332 11 C s 370 6.300703 12 C px
156 6.002004 6 C px 184 5.175952 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568634D+00
MO Center= -8.8D-01, 1.7D-01, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.984429 9 C dxz 84 0.900913 3 C dxz
113 0.862080 4 C dxz 292 0.850327 9 C dxz
327 -0.845310 10 C dxz 78 -0.755310 3 C dxz
381 0.752257 12 C dyz 107 -0.728946 4 C dxz
387 -0.726740 12 C dyz 321 0.686247 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580770D+00
MO Center= -8.7D-01, 1.1D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.378704 11 C s 97 -3.823663 4 C s
184 -3.662309 7 C s 311 -2.805796 10 C s
217 -2.670577 8 Br px 127 -2.593990 5 C px
39 -2.569327 2 C s 99 2.210801 4 C py
371 2.168804 12 C py 126 2.115061 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589304D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.021015 6 C dxz 57 0.968485 2 C dyz
165 -0.869409 6 C dxz 144 0.827052 5 C dyz
51 -0.760088 2 C dyz 86 0.721950 3 C dyz
55 0.716564 2 C dxz 138 -0.710528 5 C dyz
142 -0.688371 5 C dxz 49 -0.651252 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599296D+00
MO Center= -7.6D-01, 4.2D-01, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.157719 12 C dxz 162 1.014755 6 C pz
376 -0.933153 12 C pz 379 -0.917064 12 C dxz
171 0.774642 6 C dxz 115 -0.693295 4 C dyz
113 0.683873 4 C dxz 107 -0.677258 4 C dxz
109 0.669665 4 C dyz 329 -0.660584 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616633D+00
MO Center= -8.9D-01, -5.7D-01, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.057706 7 C dyz 162 0.966134 6 C pz
196 -0.930507 7 C dyz 358 0.876286 11 C dyz
356 -0.842989 11 C dxz 385 0.817979 12 C dxz
352 -0.813875 11 C dyz 379 -0.691646 12 C dxz
376 -0.684233 12 C pz 329 0.666196 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622556D+00
MO Center= -7.6D-01, 1.9D-01, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.878549 3 C s 39 -6.107023 2 C s
282 -5.912575 9 C s 369 5.316892 12 C s
156 4.954957 6 C px 184 4.720209 7 C s
155 -4.464439 6 C s 370 4.044245 12 C px
185 -3.065498 7 C px 340 2.972704 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632515D+00
MO Center= -1.0D+00, -2.2D-02, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.428749 5 C s 184 -4.354954 7 C s
97 -4.071212 4 C s 282 3.373929 9 C s
369 2.608185 12 C s 189 -2.537297 7 C px
127 -2.188621 5 C px 342 -2.165655 11 C py
160 1.993418 6 C px 10 1.957686 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657892D+00
MO Center= -1.0D+00, -5.0D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.286111 11 C dxz 387 1.267921 12 C dyz
381 -0.959959 12 C dyz 142 0.821153 5 C dxz
343 0.797451 11 C pz 329 -0.781105 10 C dyz
372 -0.744729 12 C pz 327 -0.723964 10 C dxz
173 0.710493 6 C dyz 350 -0.704049 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.672179D+00
MO Center= -7.3D-01, 5.5D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.926054 6 C s 369 -8.590851 12 C s
311 -7.502817 10 C s 97 7.231238 4 C s
282 6.159132 9 C s 126 -4.873838 5 C s
340 4.811535 11 C s 68 -4.537886 3 C s
370 -4.176324 12 C px 184 -4.121931 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691318D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.592591 2 C dxz 86 1.317692 3 C dyz
115 -1.237063 4 C dyz 142 1.148884 5 C dxz
158 1.140886 6 C pz 200 1.079645 7 C dxz
387 -1.020663 12 C dyz 372 -0.991709 12 C pz
42 0.974021 2 C pz 71 -0.961039 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717707D+00
MO Center= -9.8D-01, 6.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.176137 9 C dyz 200 1.083163 7 C dxz
329 -0.988794 10 C dyz 86 -0.898826 3 C dyz
115 0.886103 4 C dyz 144 0.871646 5 C dyz
138 -0.739716 5 C dyz 57 -0.728967 2 C dyz
113 -0.725589 4 C dxz 194 -0.675369 7 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727639D+00
MO Center= -1.2D+00, 5.1D-01, -6.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.194523 11 C s 157 -10.807298 6 C py
369 -9.756734 12 C s 371 9.618178 12 C py
126 9.488827 5 C s 185 6.389184 7 C px
184 -6.112418 7 C s 156 -5.234567 6 C px
282 4.986865 9 C s 128 -4.164372 5 C py
Vector 361 Occ=0.000000D+00 E= 3.740213D+00
MO Center= -9.9D-01, 7.3D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.660994 5 C s 39 -11.568036 2 C s
157 -9.491910 6 C py 371 9.344823 12 C py
97 -8.789220 4 C s 68 8.475495 3 C s
340 7.619283 11 C s 40 -6.086077 2 C px
185 5.665832 7 C px 311 -5.493270 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750350D+00
MO Center= -5.4D-01, 1.3D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.979405 7 C s 39 8.063958 2 C s
282 -6.855313 9 C s 155 -6.606478 6 C s
68 -6.470215 3 C s 311 6.348431 10 C s
97 6.214430 4 C s 340 -6.023419 11 C s
370 3.916182 12 C px 341 -3.838701 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775492D+00
MO Center= -1.3D+00, 4.9D-01, -7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.051842 3 C s 39 6.848964 2 C s
126 -5.427206 5 C s 97 4.859670 4 C s
282 -4.370421 9 C s 184 4.270772 7 C s
155 3.654130 6 C s 369 -3.428566 12 C s
157 3.288307 6 C py 127 3.240366 5 C px
Vector 364 Occ=0.000000D+00 E= 3.777460D+00
MO Center= -1.8D+00, 7.7D-01, -7.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.663853 3 C s 39 4.426554 2 C s
126 -3.621865 5 C s 97 3.168596 4 C s
282 -2.800128 9 C s 184 2.725452 7 C s
155 2.569834 6 C s 369 -2.268453 12 C s
157 2.206191 6 C py 127 2.182085 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816627D+00
MO Center= -6.8D-01, -1.3D-01, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.479700 6 C dyz 387 -2.273605 12 C dyz
202 1.541891 7 C dyz 298 1.355042 9 C dxz
358 -1.220618 11 C dyz 327 1.190242 10 C dxz
142 1.175334 5 C dxz 55 1.112778 2 C dxz
171 -1.104525 6 C dxz 167 -1.086011 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834606D+00
MO Center= -9.6D-01, 1.5D+00, -5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.443339 7 C s 155 14.221631 6 C s
340 13.630990 11 C s 369 -13.235574 12 C s
311 -10.808329 10 C s 282 10.391949 9 C s
371 7.046960 12 C py 157 -6.639021 6 C py
341 5.390322 11 C px 185 4.426450 7 C px
Vector 367 Occ=0.000000D+00 E= 3.853190D+00
MO Center= -1.7D+00, 1.0D+00, -7.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.230307 12 C dxz 171 2.023160 6 C dxz
57 -1.792256 2 C dyz 144 1.261293 5 C dyz
200 -0.994948 7 C dxz 173 0.972947 6 C dyz
379 -0.898364 12 C dxz 84 -0.892937 3 C dxz
356 -0.894257 11 C dxz 165 -0.842191 6 C dxz
Vector 368 Occ=0.000000D+00 E= 3.857121D+00
MO Center= -9.6D-01, -9.4D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.726239 6 C s 369 -13.280641 12 C s
39 9.737958 2 C s 126 -9.657036 5 C s
68 -8.058930 3 C s 97 7.817667 4 C s
184 -6.928101 7 C s 340 5.307118 11 C s
40 4.643771 2 C px 311 -4.493251 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879105D+00
MO Center= -6.5D-01, 2.8D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.431116 12 C s 155 -12.648489 6 C s
126 12.489433 5 C s 39 -12.345951 2 C s
68 11.446235 3 C s 97 -9.439559 4 C s
157 -9.105306 6 C py 127 -6.236211 5 C px
186 -4.478165 7 C py 156 4.341067 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909790D+00
MO Center= -8.6D-01, 7.6D-01, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.268732 12 C s 155 16.744734 6 C s
39 9.702220 2 C s 68 -9.128523 3 C s
184 -8.693786 7 C s 370 -6.452647 12 C px
112 6.413492 4 C dxy 40 6.198353 2 C px
97 6.057435 4 C s 156 -5.989543 6 C px
Vector 371 Occ=0.000000D+00 E= 3.933181D+00
MO Center= -9.5D-01, -5.5D-02, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.174042 7 C s 39 10.566041 2 C s
170 -9.293517 6 C dxy 282 -9.058028 9 C s
384 -8.994436 12 C dxy 311 7.690931 10 C s
326 7.661094 10 C dxy 155 -7.151454 6 C s
340 -7.109757 11 C s 97 6.724834 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954946D+00
MO Center= -1.1D+00, 2.3D+00, -5.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.775831 14 H pz 408 -0.663629 14 H pz
415 0.648683 15 H pz 80 -0.552920 3 C dyz
86 0.548294 3 C dyz 418 -0.506054 15 H pz
109 -0.479413 4 C dyz 200 -0.443052 7 C dxz
173 0.364748 6 C dyz 84 -0.359131 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967563D+00
MO Center= -1.5D+00, -1.3D+00, -8.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832582 6 C pz 445 0.814861 18 H pz
376 -0.698704 12 C pz 448 -0.667010 18 H pz
191 -0.637245 7 C pz 323 0.594477 10 C dyz
329 -0.481374 10 C dyz 455 0.465986 19 H pz
387 -0.434750 12 C dyz 435 0.428661 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998437D+00
MO Center= -6.3D-01, 1.8D+00, -3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.699922 14 H pz 408 -0.660730 14 H pz
415 -0.621341 15 H pz 86 0.618235 3 C dyz
418 0.562764 15 H pz 435 -0.509792 17 H pz
115 -0.504647 4 C dyz 300 0.485612 9 C dyz
438 0.486997 17 H pz 80 -0.472319 3 C dyz
Vector 375 Occ=0.000000D+00 E= 4.000000D+00
MO Center= -8.0D-01, -8.5D-01, -5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.755297 17 H pz 356 0.723367 11 C dxz
438 -0.677588 17 H pz 455 -0.622803 19 H pz
350 -0.597431 11 C dxz 458 0.579267 19 H pz
300 -0.558951 9 C dyz 387 0.529135 12 C dyz
294 0.520443 9 C dyz 173 -0.470737 6 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006699D+00
MO Center= -1.2D+00, 1.4D+00, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.034457 4 C s 68 5.992685 3 C s
112 5.125160 4 C dxy 410 -4.031517 15 H s
83 3.369017 3 C dxy 326 3.151414 10 C dxy
126 2.991894 5 C s 369 2.910031 12 C s
128 2.826941 5 C py 370 2.790944 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021299D+00
MO Center= -1.1D+00, -9.4D-01, -6.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.675686 10 C dyz 445 -0.645689 18 H pz
448 0.641685 18 H pz 455 0.608742 19 H pz
356 -0.605033 11 C dxz 458 -0.580821 19 H pz
142 0.521341 5 C dxz 425 0.483106 16 H pz
323 -0.479239 10 C dyz 435 0.466826 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041575D+00
MO Center= 1.5D-01, 9.3D-01, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.066632 6 C pz 425 -0.909306 16 H pz
376 -0.877544 12 C pz 428 0.854749 16 H pz
142 -0.783363 5 C dxz 136 0.644447 5 C dxz
129 -0.583929 5 C pz 191 -0.556563 7 C pz
455 0.507466 19 H pz 158 0.484415 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042326D+00
MO Center= -2.4D+00, 1.3D+00, -9.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.064472 2 C s 369 -5.373278 12 C s
97 3.872784 4 C s 365 2.963669 12 C s
282 -2.775690 9 C s 68 -2.375662 3 C s
386 2.382373 12 C dyy 311 2.363870 10 C s
430 -2.250389 17 H s 297 -2.178461 9 C dxy
Vector 380 Occ=0.000000D+00 E= 4.045484D+00
MO Center= -9.4D-01, 6.5D-02, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.945652 6 C s 340 5.716994 11 C s
184 -5.502092 7 C s 369 -5.105092 12 C s
311 -4.590717 10 C s 140 3.818959 5 C dxx
126 -3.764986 5 C s 420 -3.428526 16 H s
39 3.399366 2 C s 97 3.252690 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065746D+00
MO Center= -8.5D-01, 3.6D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.964154 6 C s 369 -6.081098 12 C s
126 -4.894650 5 C s 97 3.731713 4 C s
140 3.512955 5 C dxx 420 -3.453095 16 H s
370 -3.230385 12 C px 311 -2.875770 10 C s
39 2.631041 2 C s 156 -2.602107 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100399D+00
MO Center= -5.8D-01, 4.5D-01, -4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.617678 5 C s 97 -7.234905 4 C s
39 -6.844471 2 C s 68 5.583635 3 C s
430 -4.480768 17 H s 122 -4.168962 5 C s
140 -4.099831 5 C dxx 157 -4.051899 6 C py
299 3.863361 9 C dyy 278 3.741524 9 C s
Vector 383 Occ=0.000000D+00 E= 4.122862D+00
MO Center= -8.6D-01, -1.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.884338 11 C s 311 -5.594095 10 C s
371 4.169143 12 C py 354 -3.890262 11 C dxx
450 3.904864 19 H s 184 -3.865901 7 C s
40 -3.571827 2 C px 170 3.119975 6 C dxy
10 -2.947905 1 O s 336 -2.959075 11 C s
Vector 384 Occ=0.000000D+00 E= 4.139257D+00
MO Center= -1.1D+00, 4.0D-01, -5.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.695932 9 C s 311 -11.739280 10 C s
369 -10.434948 12 C s 155 9.273226 6 C s
184 -8.707027 7 C s 68 -8.275210 3 C s
340 7.413020 11 C s 97 5.648394 4 C s
39 5.210518 2 C s 307 4.447817 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165164D+00
MO Center= -1.3D+00, 5.1D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.401136 11 C s 282 6.927325 9 C s
68 6.829375 3 C s 311 -6.643667 10 C s
126 5.488449 5 C s 184 -5.355225 7 C s
39 -4.907866 2 C s 369 -4.582997 12 C s
386 4.018307 12 C dyy 97 -3.933243 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201577D+00
MO Center= -6.9D-01, 4.8D-01, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.192491 4 C s 68 -5.448816 3 C s
93 -5.227979 4 C s 311 5.229805 10 C s
126 -4.056904 5 C s 307 -4.020307 10 C s
114 -3.393905 4 C dyy 111 -3.269624 4 C dxx
410 3.061193 15 H s 340 -2.961405 11 C s
Vector 387 Occ=0.000000D+00 E= 4.216630D+00
MO Center= -9.5D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.984157 10 C s 282 -5.619604 9 C s
340 -5.508969 11 C s 184 3.339628 7 C s
172 -3.317748 6 C dyy 157 3.000489 6 C py
297 2.728838 9 C dxy 83 -2.664171 3 C dxy
126 -2.614451 5 C s 326 2.609940 10 C dxy
Vector 388 Occ=0.000000D+00 E= 4.233002D+00
MO Center= -1.1D+00, 6.5D-03, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.420410 6 C s 68 -5.900601 3 C s
282 -5.771031 9 C s 126 -5.695723 5 C s
97 4.861535 4 C s 369 4.452325 12 C s
340 -3.822334 11 C s 170 -3.116381 6 C dxy
186 -2.993513 7 C py 420 2.924304 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261413D+00
MO Center= -8.1D-01, -2.3D-01, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.727474 7 C s 68 -5.908506 3 C s
282 -5.720340 9 C s 39 5.666596 2 C s
369 -4.680366 12 C s 354 3.744254 11 C dxx
40 3.521599 2 C px 450 -3.434522 19 H s
140 3.207242 5 C dxx 217 3.215612 8 Br px
Vector 390 Occ=0.000000D+00 E= 4.269816D+00
MO Center= -2.4D+00, 2.2D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.696437 10 C s 41 3.148008 2 C py
68 -2.796211 3 C s 315 -2.721780 10 C s
186 2.504212 7 C py 283 2.453163 9 C px
371 2.325175 12 C py 101 2.201543 4 C s
140 2.167453 5 C dxx 184 -1.998385 7 C s
Vector 391 Occ=0.000000D+00 E= 4.287829D+00
MO Center= -9.8D-01, 1.5D+00, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.716268 4 C s 369 -3.458107 12 C s
126 -3.167556 5 C s 184 3.023377 7 C s
450 -3.016954 19 H s 420 -2.830266 16 H s
155 -2.728705 6 C s 41 -2.714772 2 C py
122 2.677509 5 C s 127 2.683873 5 C px
Vector 392 Occ=0.000000D+00 E= 4.315188D+00
MO Center= -1.2D+00, 1.2D+00, -6.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.683321 6 C s 369 -4.142667 12 C s
97 4.096236 4 C s 69 -3.876189 3 C px
283 -3.874325 9 C px 98 -3.629835 4 C px
311 -3.631582 10 C s 312 -3.350950 10 C px
186 -2.969012 7 C py 340 2.755038 11 C s
Vector 393 Occ=0.000000D+00 E= 4.353955D+00
MO Center= -3.4D-01, 8.4D-01, -3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.379041 6 C s 128 5.836205 5 C py
369 5.411167 12 C s 98 -4.628562 4 C px
157 4.508598 6 C py 41 -4.231445 2 C py
69 -4.080654 3 C px 156 3.782714 6 C px
186 3.750061 7 C py 283 3.656748 9 C px
Vector 394 Occ=0.000000D+00 E= 4.367523D+00
MO Center= -1.1D+00, 8.6D-01, -5.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.083220 5 C s 41 5.628547 2 C py
369 5.466741 12 C s 69 4.500548 3 C px
39 4.213189 2 C s 98 4.181819 4 C px
128 -3.983493 5 C py 68 -3.776132 3 C s
297 -3.493511 9 C dxy 155 -3.400694 6 C s
Vector 395 Occ=0.000000D+00 E= 4.387373D+00
MO Center= -7.1D-01, -3.9D-01, -5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.138919 6 C px 370 8.569524 12 C px
186 -7.187087 7 C py 342 7.198573 11 C py
312 -5.829693 10 C px 39 5.674134 2 C s
340 -5.585269 11 C s 283 -5.359213 9 C px
311 4.049601 10 C s 128 3.905442 5 C py
Vector 396 Occ=0.000000D+00 E= 4.408041D+00
MO Center= -1.9D+00, -3.9D-01, -9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.170984 12 C px 156 7.993212 6 C px
342 5.819921 11 C py 155 -5.375509 6 C s
126 4.673617 5 C s 371 4.603846 12 C py
186 -4.396274 7 C py 157 -4.137412 6 C py
312 -3.962238 10 C px 283 -3.220389 9 C px
Vector 397 Occ=0.000000D+00 E= 4.420104D+00
MO Center= -1.9D-01, 2.4D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.530696 12 C px 156 8.181728 6 C px
41 -5.581272 2 C py 128 5.407544 5 C py
218 4.648998 8 Br py 198 4.539148 7 C dxx
217 -3.919324 8 Br px 186 -3.756362 7 C py
98 -3.655911 4 C px 70 -2.961807 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452601D+00
MO Center= -3.4D-01, 6.0D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.551160 7 C s 218 5.581987 8 Br py
420 4.794816 16 H s 140 -4.745126 5 C dxx
39 -4.262841 2 C s 410 -4.139456 15 H s
450 -4.099213 19 H s 217 4.026011 8 Br px
354 3.889298 11 C dxx 180 -3.678621 7 C s
Vector 399 Occ=0.000000D+00 E= 4.463979D+00
MO Center= 2.5D+00, -9.2D-01, 6.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.670537 8 Br pz 216 21.234756 8 Br pz
255 -14.239910 8 Br fxxz 260 -14.277701 8 Br fyyz
262 -14.291633 8 Br fzzz 265 -10.029895 8 Br fxxz
270 -9.993243 8 Br fyyz 272 -9.975589 8 Br fzzz
222 -9.247771 8 Br pz 225 4.001771 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587663D+00
MO Center= -3.9D-01, -4.6D-01, -3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.319013 8 Br py 215 7.695888 8 Br py
340 6.899074 11 C s 384 6.432236 12 C dxy
184 -6.266090 7 C s 170 6.034600 6 C dxy
217 -5.836321 8 Br px 357 -5.659260 11 C dyy
307 5.329879 10 C s 336 -5.267511 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606162D+00
MO Center= 1.4D+00, -6.0D-01, 2.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.704773 8 Br py 215 18.670486 8 Br py
259 -12.304203 8 Br fyyy 261 -12.289318 8 Br fyzz
254 -12.185287 8 Br fxxy 271 -9.385825 8 Br fyzz
269 -9.328317 8 Br fyyy 264 -9.125711 8 Br fxxy
221 -8.443730 8 Br py 184 4.757418 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632418D+00
MO Center= -4.9D-01, 5.9D-01, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.386682 8 Br py 215 8.260307 8 Br py
126 7.261854 5 C s 97 -6.501622 4 C s
39 -5.744849 2 C s 259 -5.551834 8 Br fyyy
254 -5.491512 8 Br fxxy 261 -5.413878 8 Br fyzz
170 5.093912 6 C dxy 384 4.945336 12 C dxy
Vector 403 Occ=0.000000D+00 E= 4.640401D+00
MO Center= -5.2D-01, 1.3D-01, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.361157 8 Br py 215 7.189653 8 Br py
39 5.731466 2 C s 169 -5.221287 6 C dxx
151 -5.019728 6 C s 155 5.020895 6 C s
383 4.841221 12 C dxx 254 -4.782015 8 Br fxxy
261 -4.737520 8 Br fyzz 259 -4.704989 8 Br fyyy
Vector 404 Occ=0.000000D+00 E= 4.706100D+00
MO Center= -5.6D-01, 1.0D+00, -3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.464754 6 C s 68 -6.044414 3 C s
384 -5.810993 12 C dxy 170 -5.293189 6 C dxy
97 5.152416 4 C s 56 -5.097852 2 C dyy
83 4.972709 3 C dxy 151 -4.881056 6 C s
143 4.467766 5 C dyy 383 4.349795 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.735937D+00
MO Center= -8.3D-01, 3.6D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.682563 5 C s 170 3.417514 6 C dxy
68 3.399560 3 C s 209 -2.881120 8 Br s
218 2.815317 8 Br py 56 2.341118 2 C dyy
64 -2.352705 3 C s 143 -2.282506 5 C dyy
155 -2.170903 6 C s 39 -2.134383 2 C s
Vector 406 Occ=0.000000D+00 E= 4.807837D+00
MO Center= 1.3D-01, -8.5D-01, -2.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.491464 8 Br px 210 -9.978780 8 Br s
214 8.912364 8 Br px 282 8.612597 9 C s
369 -7.184422 12 C s 189 6.643374 7 C px
253 -6.166034 8 Br fxxx 258 -5.959085 8 Br fxzz
209 -5.813577 8 Br s 155 5.645979 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875450D+00
MO Center= -1.2D-01, 5.8D-01, -2.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.743615 8 Br px 214 9.558191 8 Br px
210 -8.454429 8 Br s 253 -6.496261 8 Br fxxx
258 -6.221513 8 Br fxzz 256 -6.158222 8 Br fxyy
209 -5.117065 8 Br s 268 -5.000160 8 Br fxzz
189 4.964478 7 C px 266 -4.711255 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924139D+00
MO Center= -3.2D-01, -1.8D-01, -3.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.320371 8 Br px 210 -4.501734 8 Br s
214 3.371364 8 Br px 209 -3.102209 8 Br s
189 2.900852 7 C px 155 2.595184 6 C s
253 -2.569940 8 Br fxxx 258 -2.327060 8 Br fxzz
256 -2.208353 8 Br fxyy 184 -2.121194 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032625D+00
MO Center= -1.4D+00, 2.0D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.729958 8 Br px 214 15.617874 8 Br px
258 -9.693780 8 Br fxzz 256 -9.631159 8 Br fxyy
253 -9.454166 8 Br fxxx 209 8.455738 8 Br s
266 -8.333772 8 Br fxyy 268 -8.330515 8 Br fxzz
263 -7.854404 8 Br fxxx 220 -7.385079 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.033194D+00
MO Center= -8.2D-01, -9.1D-02, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.980399 8 Br px 214 17.385051 8 Br px
258 -10.788454 8 Br fxzz 256 -10.719107 8 Br fxyy
253 -10.525983 8 Br fxxx 209 9.450184 8 Br s
266 -9.279814 8 Br fxyy 268 -9.279190 8 Br fxzz
263 -8.745537 8 Br fxxx 220 -8.222258 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110178D+00
MO Center= -8.0D-01, 2.1D+00, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.509878 8 Br px 214 4.073014 8 Br px
256 -2.628301 8 Br fxyy 189 2.567879 7 C px
258 -2.468056 8 Br fxzz 253 -2.427968 8 Br fxxx
155 2.412885 6 C s 112 2.379270 4 C dxy
210 -2.337832 8 Br s 370 -2.224356 12 C px
Vector 412 Occ=0.000000D+00 E= 5.142014D+00
MO Center= -7.6D-01, -6.7D-01, -5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.020065 8 Br px 214 10.371472 8 Br px
209 10.198183 8 Br s 258 -6.342783 8 Br fxzz
256 -6.280286 8 Br fxyy 253 -6.032875 8 Br fxxx
266 -5.777267 8 Br fxyy 268 -5.676696 8 Br fxzz
263 -5.617102 8 Br fxxx 220 -5.001789 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214074D+00
MO Center= 1.5D-01, 1.7D+00, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.928861 15 H s 140 -3.893763 5 C dxx
114 3.747230 4 C dyy 112 3.692784 4 C dxy
83 2.952074 3 C dxy 122 -2.858883 5 C s
93 2.674493 4 C s 420 2.513901 16 H s
157 2.487507 6 C py 369 -2.422608 12 C s
Vector 414 Occ=0.000000D+00 E= 5.225147D+00
MO Center= -1.1D+00, -4.8D-01, -6.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.532980 10 C dyy 217 3.462603 8 Br px
297 3.467293 9 C dxy 354 -3.466555 11 C dxx
430 3.054102 17 H s 307 2.914366 10 C s
440 -2.580694 18 H s 450 2.516720 19 H s
157 2.258405 6 C py 326 2.242793 10 C dxy
Vector 415 Occ=0.000000D+00 E= 5.229186D+00
MO Center= -7.1D-01, -6.0D-01, -5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.679655 8 Br px 209 6.774177 8 Br s
214 6.376391 8 Br px 256 -3.786444 8 Br fxyy
184 3.735050 7 C s 258 -3.750191 8 Br fxzz
440 -3.670734 18 H s 326 3.534115 10 C dxy
253 -3.507857 8 Br fxxx 266 -3.448561 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318301D+00
MO Center= -8.3D-01, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.880525 12 C s 155 4.507471 6 C s
169 -4.185728 6 C dxx 383 4.125478 12 C dxx
152 3.096168 6 C px 54 -3.052419 2 C dxy
366 3.042881 12 C px 141 -2.939608 5 C dxy
172 2.923623 6 C dyy 282 2.890619 9 C s
Vector 417 Occ=0.000000D+00 E= 5.371160D+00
MO Center= -8.2D-01, 1.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.093168 6 C dxy 384 6.917034 12 C dxy
39 -4.981801 2 C s 126 4.335825 5 C s
184 -4.251360 7 C s 340 3.753562 11 C s
68 3.252034 3 C s 97 -3.099086 4 C s
182 2.811298 7 C py 338 -2.724136 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776467D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.342891 12 C py 369 4.691388 12 C s
39 -4.597150 2 C s 40 -4.501338 2 C px
340 4.359319 11 C s 68 3.779400 3 C s
384 3.372738 12 C dxy 155 -3.057395 6 C s
157 -2.963222 6 C py 170 2.623291 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.211943D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.167315 12 C px 155 -4.038900 6 C s
68 3.752162 3 C s 384 3.009385 12 C dxy
83 -2.916981 3 C dxy 56 2.696360 2 C dyy
156 2.585884 6 C px 369 2.596537 12 C s
41 -2.538366 2 C py 97 -2.261982 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880840D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.988230 1 O dyz 28 -1.215999 1 O dyz
57 0.544985 2 C dyz 84 0.286337 3 C dxz
398 0.258500 13 H pz 13 -0.246780 1 O pz
387 0.246443 12 C dyz 55 -0.200105 2 C dxz
86 0.162113 3 C dyz 385 -0.157837 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947172D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.001339 1 O dxz 26 -1.341457 1 O dxz
55 -0.784538 2 C dxz 13 -0.326185 1 O pz
385 0.308800 12 C dxz 387 0.301877 12 C dyz
86 -0.291760 3 C dyz 84 0.197297 3 C dxz
358 0.194388 11 C dyz 57 -0.170334 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279092D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.825161 1 O s 369 -3.259379 12 C s
54 2.791105 2 C dxy 12 2.356064 1 O py
390 -2.046969 13 H s 340 1.949205 11 C s
35 -1.840965 2 C s 386 1.837713 12 C dyy
365 1.638297 12 C s 155 1.480858 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400997D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.702407 1 O s 68 -4.497832 3 C s
155 4.033515 6 C s 40 3.836305 2 C px
369 -3.159392 12 C s 35 -2.729983 2 C s
39 2.426869 2 C s 64 2.364365 3 C s
97 2.358200 4 C s 370 -2.323354 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506611D+00
MO Center= -3.7D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.408019 3 C s 11 -2.557733 1 O px
40 -2.428786 2 C px 41 -2.228351 2 C py
390 -1.924386 13 H s 370 1.904428 12 C px
44 -1.872255 2 C px 53 1.821389 2 C dxx
155 -1.585622 6 C s 14 -1.569933 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569792D+00
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.667370 8 Br s 365 2.611430 12 C s
151 2.564112 6 C s 278 2.541765 9 C s
336 2.494747 11 C s 64 2.393889 3 C s
307 2.316994 10 C s 122 2.204316 5 C s
93 2.007296 4 C s 39 1.930638 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623886D+00
MO Center= -8.6D-01, 5.1D-01, -5.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.426660 3 C s 278 -3.082800 9 C s
93 3.063191 4 C s 307 -2.821022 10 C s
39 2.460648 2 C s 97 2.214358 4 C s
122 2.172998 5 C s 336 -2.083284 11 C s
68 2.001254 3 C s 184 -2.008655 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678374D+00
MO Center= -8.1D-01, 3.3D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.137061 2 C s 151 -2.898316 6 C s
184 -2.883429 7 C s 180 -2.731497 7 C s
35 2.674872 2 C s 122 -2.651086 5 C s
336 2.513065 11 C s 365 2.131821 12 C s
340 1.996304 11 C s 126 -1.827798 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734884D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.044919 12 C s 151 3.719433 6 C s
369 2.516907 12 C s 93 -2.429941 4 C s
278 -2.377006 9 C s 307 -2.309471 10 C s
155 2.105730 6 C s 64 -1.948919 3 C s
311 -1.853192 10 C s 382 -1.810351 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751931D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.839924 7 C s 35 2.785550 2 C s
122 -2.797346 5 C s 336 -2.741056 11 C s
39 2.122865 2 C s 184 2.069907 7 C s
278 2.017709 9 C s 97 -2.003979 4 C s
64 1.908489 3 C s 311 -1.890160 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911435D+00
MO Center= -8.9D-01, 5.2D-01, -5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.450606 2 C s 126 3.977040 5 C s
340 -3.679653 11 C s 184 -3.614000 7 C s
68 -3.141784 3 C s 122 2.726359 5 C s
282 2.615915 9 C s 35 2.493526 2 C s
336 -2.501298 11 C s 180 -2.061088 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926375D+00
MO Center= -8.3D-01, 2.7D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.604764 10 C s 369 -5.258650 12 C s
155 5.097664 6 C s 101 3.997093 4 C s
311 3.917054 10 C s 97 -3.797834 4 C s
130 3.666030 5 C s 282 -3.478541 9 C s
68 3.197386 3 C s 72 -2.716830 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969306D+00
MO Center= -8.5D-01, 1.1D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.346858 7 C s 39 4.607723 2 C s
340 4.338300 11 C s 126 3.678527 5 C s
68 -3.344287 3 C s 282 -3.356875 9 C s
155 -3.228988 6 C s 369 -3.097167 12 C s
336 2.343400 11 C s 180 2.097269 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998568D+00
MO Center= -7.7D-01, 3.2D-01, -5.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.172488 4 C s 311 5.192057 10 C s
282 -4.916021 9 C s 68 -4.704798 3 C s
126 -3.086647 5 C s 340 -2.982371 11 C s
184 2.954563 7 C s 39 2.729135 2 C s
93 2.410382 4 C s 307 2.321651 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112390D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.073503 6 C s 369 -8.730429 12 C s
184 -6.558882 7 C s 126 -6.267938 5 C s
39 6.213866 2 C s 340 5.790756 11 C s
68 -5.632158 3 C s 97 5.475613 4 C s
311 -5.226119 10 C s 282 5.115217 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020186D+01
MO Center= 2.3D+00, -8.9D-01, 5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.432066 8 Br s 206 38.813922 8 Br s
209 33.617641 8 Br s 208 -20.116587 8 Br s
241 -18.048022 8 Br dxx 244 -17.196413 8 Br dyy
246 -17.110020 8 Br dzz 238 -13.465034 8 Br dyy
240 -13.501016 8 Br dzz 235 -13.005918 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781472D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.578333 1 O s 10 7.058200 1 O s
18 -3.331536 1 O dxx 23 -3.330134 1 O dzz
21 -3.307593 1 O dyy 39 2.990054 2 C s
14 -2.905745 1 O s 27 -2.845274 1 O dyy
24 -2.827528 1 O dxx 29 -2.835272 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454115D+01
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.193531 7 C s 311 2.900973 10 C s
39 2.677178 2 C s 336 2.595406 11 C s
278 2.408591 9 C s 122 2.269648 5 C s
64 2.177831 3 C s 307 2.021820 10 C s
369 2.027428 12 C s 97 1.955897 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528655D+01
MO Center= -8.1D-01, 5.0D-01, -5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.710998 4 C s 93 3.347485 4 C s
307 -3.065333 10 C s 311 -3.049955 10 C s
64 2.996359 3 C s 278 -2.870608 9 C s
89 -2.446953 4 C s 303 2.181009 10 C s
68 2.040166 3 C s 122 2.022093 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584719D+01
MO Center= -1.1D+00, 2.4D-01, -6.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.436305 12 C s 282 5.375646 9 C s
39 -5.100552 2 C s 340 -4.247876 11 C s
97 4.000386 4 C s 315 3.999944 10 C s
278 2.874304 9 C s 130 -2.628744 5 C s
101 -2.610246 4 C s 155 -2.553762 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587866D+01
MO Center= -5.5D-01, 8.4D-01, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.707962 5 C s 155 5.569614 6 C s
68 5.465814 3 C s 184 -5.062110 7 C s
311 3.507011 10 C s 39 -3.476102 2 C s
122 -3.053722 5 C s 101 2.926372 4 C s
315 -2.938203 10 C s 118 2.742809 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596350D+01
MO Center= -9.1D-01, 2.4D-01, -5.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.752848 9 C s 68 4.556841 3 C s
311 -4.568838 10 C s 97 -3.794482 4 C s
64 3.082915 3 C s 278 2.906049 9 C s
307 -2.912603 10 C s 93 -2.516662 4 C s
60 -2.448352 3 C s 274 -2.339357 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618236D+01
MO Center= -1.2D+00, -3.7D-02, -6.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.230295 11 C s 97 3.882509 4 C s
126 -3.892790 5 C s 336 3.894113 11 C s
311 -3.834919 10 C s 315 3.845370 10 C s
332 -2.914263 11 C s 101 -2.563201 4 C s
122 -2.528123 5 C s 184 2.486668 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628551D+01
MO Center= -1.0D+00, 5.5D-01, -5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.605582 7 C s 39 4.351150 2 C s
151 -3.998526 6 C s 35 3.739604 2 C s
365 3.340713 12 C s 282 2.986358 9 C s
31 -2.647942 2 C s 147 2.409365 6 C s
315 2.319684 10 C s 361 -2.153141 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648029D+01
MO Center= -7.7D-01, 2.6D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.446564 12 C s 151 4.363026 6 C s
147 -2.753740 6 C s 361 -2.727621 12 C s
369 2.415095 12 C s 278 -2.267741 9 C s
169 -2.184272 6 C dxx 93 -2.049766 4 C s
155 2.058509 6 C s 383 -1.977861 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666349D+01
MO Center= -1.7D-01, -1.4D-01, -3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.812330 7 C s 371 3.769546 12 C py
157 -3.658401 6 C py 198 -3.520303 7 C dxx
176 -3.450885 7 C s 122 -3.406868 5 C s
184 3.259812 7 C s 170 2.989890 6 C dxy
336 -2.761505 11 C s 35 2.623464 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708551D+01
MO Center= -9.4D-01, 4.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.481199 2 C s 184 -5.350913 7 C s
369 -4.987414 12 C s 155 4.910323 6 C s
340 4.396169 11 C s 126 -3.688917 5 C s
282 3.432862 9 C s 35 3.299752 2 C s
68 -3.309324 3 C s 311 -3.272814 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777221D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.264347 1 O s 6 5.239878 1 O s
2 -4.393662 1 O s 39 3.347428 2 C s
14 -3.181505 1 O s 1 2.724614 1 O s
24 -2.654766 1 O dxx 27 -2.646769 1 O dyy
68 -2.654819 3 C s 29 -2.625049 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823206D+01
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036134 8 Br s 229 -16.000786 8 Br dxx
232 -15.994984 8 Br dyy 234 -15.994731 8 Br dzz
205 15.446799 8 Br s 208 13.258516 8 Br s
207 5.781130 8 Br s 238 -4.162585 8 Br dyy
240 -4.164137 8 Br dzz 235 -4.125776 8 Br dxx
center of mass
--------------
x = 0.28905686 y = -0.08560414 z = -0.03495357
moments of inertia (a.u.)
------------------
1868.719431374109 1097.986564553753 -115.106918170107
1097.986564553753 3433.385271640135 29.768119966493
-115.106918170107 29.768119966493 5294.310623359177
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.798179 -0.495749 -0.495749 0.193320
1 0 1 0 0.603852 -1.212138 -1.212138 3.028128
1 0 0 1 -0.019838 2.434922 2.434922 -4.889682
2 2 0 0 -57.001068 -868.732611 -868.732611 1680.464155
2 1 1 0 -3.410016 258.575259 258.575259 -520.560533
2 1 0 1 0.236998 -28.090391 -28.090391 56.417780
2 0 2 0 -50.624632 -532.747233 -532.747233 1014.869834
2 0 1 1 -0.054885 6.777166 6.777166 -13.609218
2 0 0 2 -64.568797 -33.349989 -33.349989 2.131180
Line search:
step= 1.00 grad=-1.9D-06 hess= 8.4D-07 energy= -3034.885434 mode=accept
new step= 1.00 predicted energy= -3034.885434
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62404496 1.38852252 -0.14473342
2 C 6.0000 -2.26172531 1.49998571 -0.09543122
3 C 6.0000 -1.61811265 2.71212266 -0.06848795
4 C 6.0000 -0.21214360 2.75934297 -0.01855935
5 C 6.0000 0.53495444 1.61105381 0.00249841
6 C 6.0000 -0.09982818 0.34532162 -0.02482996
7 C 6.0000 0.59521306 -0.89433698 -0.00686097
8 Br 35.0000 2.51225315 -0.92333385 0.06016574
9 C 6.0000 -0.05619732 -2.09916401 -0.03605210
10 C 6.0000 -1.46340726 -2.13516839 -0.08549420
11 C 6.0000 -2.18750434 -0.97206963 -0.10481792
12 C 6.0000 -1.53022250 0.27898141 -0.07502187
13 H 1.0000 -4.01772203 2.26591128 -0.14531383
14 H 1.0000 -2.19147790 3.63093704 -0.08503585
15 H 1.0000 0.28029386 3.72173677 0.00268693
16 H 1.0000 1.61124186 1.66144569 0.04100493
17 H 1.0000 0.50842944 -3.01920103 -0.02033055
18 H 1.0000 -1.96552731 -3.09227803 -0.10819166
19 H 1.0000 -3.26559590 -0.99404593 -0.14191907
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 902.7884477538
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1933200261 3.0281279007 -4.8896819661
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40601E-07
Largest S eigenvalue : 9.82322E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.90D-07 7.98D-07 1.84D-06 2.27D-06 3.30D-06 7.99D-06
8.38D-06 9.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 19064.6
Time prior to 1st pass: 19064.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8854342825 -3.94D+03 8.58D-07 6.60D-08 19266.3
d= 0,ls=0.0,diis 2 -3034.8854342537 2.88D-08 5.77D-07 2.76D-07 19445.2
Total DFT energy = -3034.885434253721
One electron energy = -6000.231930887187
Coulomb energy = 2219.455579083187
Exchange-Corr. energy = -156.897530203547
Nuclear repulsion energy = 902.788447753825
Numeric. integr. density = 110.000011087496
Total iterative time = 380.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828846D+02
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251643D+01
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051407 8 Br s
209 -0.047514 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025846 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633371D+01
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998944 8 Br px 212 -0.045140 8 Br py
213 0.034806 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633026D+01
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999519 8 Br pz 211 -0.035068 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633009D+01
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999218 8 Br py 211 0.044905 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917646D+01
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040216 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025488D+01
MO Center= -2.3D+00, 1.5D+00, -9.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452607 2 C s
39 0.045929 2 C s 35 0.039295 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023908D+01
MO Center= 6.0D-01, -8.9D-01, -6.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452531 7 C s
184 0.044256 7 C s 180 0.036521 7 C s
198 -0.029239 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020704D+01
MO Center= -1.0D-01, 3.5D-01, -2.5D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564809 6 C s 147 0.452110 6 C s
151 0.043533 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020125D+01
MO Center= -1.5D+00, 2.8D-01, -7.5D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564735 12 C s 361 0.452044 12 C s
365 0.042922 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019328D+01
MO Center= -6.2D-02, -2.1D+00, -3.6D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564040 9 C s 274 0.451822 9 C s
282 0.041500 9 C s 278 0.039637 9 C s
302 0.035271 10 C s 303 0.028347 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019031D+01
MO Center= -2.2D-01, 2.8D+00, -1.9D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562261 4 C s 89 0.450476 4 C s
59 0.054055 3 C s 97 0.047259 4 C s
60 0.043394 3 C s 93 0.036413 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018922D+01
MO Center= -1.5D+00, -2.1D+00, -8.6D-02, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555671 10 C s 303 0.445187 10 C s
331 0.096884 11 C s 332 0.077690 11 C s
311 0.050857 10 C s 307 0.036228 10 C s
273 -0.035102 9 C s 274 -0.028009 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018762D+01
MO Center= -1.6D+00, 2.7D+00, -6.8D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562519 3 C s 60 0.450549 3 C s
88 -0.054101 4 C s 89 -0.043256 4 C s
68 0.041834 3 C s 64 0.040743 3 C s
155 0.027067 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018721D+01
MO Center= -2.2D+00, -1.0D+00, -1.0D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556677 11 C s 332 0.445823 11 C s
302 -0.096930 10 C s 303 -0.077561 10 C s
336 0.041010 11 C s 340 0.035482 11 C s
184 0.028231 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017993D+01
MO Center= 5.3D-01, 1.6D+00, 2.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564857 5 C s 118 0.452345 5 C s
122 0.043165 5 C s 126 0.031185 5 C s
184 0.030251 7 C s 39 0.029610 2 C s
157 0.028627 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701173D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943134 8 Br s 208 0.063572 8 Br s
209 -0.025642 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530020D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.029170 8 Br px 217 0.108349 8 Br px
210 -0.053086 8 Br s 215 -0.044778 8 Br py
189 0.044476 7 C px 256 -0.038470 8 Br fxyy
258 -0.038551 8 Br fxzz 253 -0.036285 8 Br fxxx
216 0.035871 8 Br pz 223 0.033991 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518883D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006866 8 Br pz 219 0.065281 8 Br pz
222 0.035997 8 Br pz 214 -0.035333 8 Br px
Vector 20 Occ=2.000000D+00 E=-6.518480D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013262 8 Br py 218 0.077394 8 Br py
214 0.043896 8 Br px 221 0.032174 8 Br py
259 -0.028186 8 Br fyyy 261 -0.028143 8 Br fyzz
254 -0.026706 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.644990D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.962006 8 Br dxx 234 -0.494918 8 Br dzz
232 -0.467525 8 Br dyy 230 -0.115663 8 Br dxy
231 0.101732 8 Br dxz 235 0.082803 8 Br dxx
240 -0.044960 8 Br dzz 238 -0.042621 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641824D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.668920 8 Br dxz 237 0.144282 8 Br dxz
233 -0.072634 8 Br dyz 229 -0.058632 8 Br dxx
234 0.058238 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.641524D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.667827 8 Br dxy 236 0.144630 8 Br dxy
232 -0.070007 8 Br dyy 229 0.067093 8 Br dxx
233 0.057733 8 Br dyz
Vector 24 Occ=2.000000D+00 E=-2.632611D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.843621 8 Br dyy 234 -0.828758 8 Br dzz
230 0.073980 8 Br dxy 238 0.072132 8 Br dyy
240 -0.070701 8 Br dzz 231 0.057261 8 Br dxz
Vector 25 Occ=2.000000D+00 E=-2.632609D+00
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.672641 8 Br dyz 239 0.142702 8 Br dyz
231 0.071829 8 Br dxz 230 -0.058746 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.082232D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506271 1 O s 10 0.357734 1 O s
2 -0.172263 1 O s 35 0.138955 2 C s
39 0.126113 2 C s 1 -0.111639 1 O s
155 0.101545 6 C s 40 0.088240 2 C px
389 0.088419 13 H s 68 -0.083142 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951424D-01
MO Center= -5.4D-01, -4.3D-02, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236275 6 C s 365 0.205730 12 C s
180 0.199542 7 C s 278 0.154007 9 C s
336 0.141191 11 C s 122 0.133710 5 C s
307 0.130956 10 C s 207 0.114357 8 Br s
35 0.103415 2 C s 93 0.103719 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438644D-01
MO Center= -4.9D-01, 6.3D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210044 4 C s 64 0.208296 3 C s
278 -0.183532 9 C s 180 -0.177242 7 C s
207 -0.171123 8 Br s 35 0.164384 2 C s
122 0.146647 5 C s 307 -0.134334 10 C s
209 -0.122436 8 Br s 68 0.087757 3 C s
Vector 29 Occ=2.000000D+00 E=-8.141594D-01
MO Center= 1.0D-01, -6.4D-01, -2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360071 8 Br s 209 0.259348 8 Br s
336 -0.229249 11 C s 307 -0.176142 10 C s
365 -0.161282 12 C s 180 0.148630 7 C s
208 0.135113 8 Br s 122 0.125336 5 C s
340 -0.086001 11 C s 332 0.085132 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625346D-01
MO Center= -8.4D-01, 1.9D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227153 12 C s 278 -0.221981 9 C s
93 -0.205341 4 C s 307 -0.202533 10 C s
64 -0.181113 3 C s 151 0.160070 6 C s
207 0.104983 8 Br s 282 -0.085270 9 C s
361 -0.084286 12 C s 274 0.082751 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601685D-01
MO Center= -1.4D-01, 7.7D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.321285 8 Br s 35 0.225280 2 C s
122 -0.220443 5 C s 209 0.220508 8 Br s
151 -0.211704 6 C s 64 0.175671 3 C s
208 0.126355 8 Br s 6 -0.104226 1 O s
126 -0.085160 5 C s 118 0.081557 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223238D-01
MO Center= -3.9D-01, -2.1D-01, -3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265730 8 Br s 336 0.232041 11 C s
209 0.190119 8 Br s 180 -0.178212 7 C s
278 -0.168475 9 C s 122 0.157176 5 C s
35 -0.145831 2 C s 93 0.138655 4 C s
307 0.130736 10 C s 208 0.104832 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.528066D-01
MO Center= -1.3D+00, 7.6D-01, -6.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211482 3 C s 278 -0.187468 9 C s
122 -0.157896 5 C s 35 -0.146655 2 C s
68 0.125672 3 C s 151 0.119347 6 C s
7 -0.113632 1 O px 37 0.111385 2 C py
336 0.108912 11 C s 8 0.094633 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359400D-01
MO Center= -8.3D-01, 3.5D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233179 4 C s 307 -0.230741 10 C s
35 -0.122116 2 C s 180 0.116862 7 C s
151 -0.114458 6 C s 365 0.113962 12 C s
122 -0.108598 5 C s 338 0.096834 11 C py
124 0.095100 5 C py 336 0.091400 11 C s
Vector 35 Occ=2.000000D+00 E=-6.060744D-01
MO Center= -1.4D+00, 3.7D-01, -7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184080 7 C s 365 -0.182506 12 C s
7 0.171065 1 O px 207 -0.137390 8 Br s
152 0.134789 6 C px 336 0.132227 11 C s
11 0.127863 1 O px 3 0.117118 1 O px
36 -0.110298 2 C px 278 -0.097025 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593643D-01
MO Center= -1.2D+00, 5.3D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162881 11 C s 122 0.148458 5 C s
307 -0.137204 10 C s 93 -0.127466 4 C s
7 -0.120506 1 O px 8 0.110454 1 O py
182 -0.109513 7 C py 151 -0.107227 6 C s
279 0.105097 9 C px 390 0.093472 13 H s
Vector 37 Occ=2.000000D+00 E=-5.262378D-01
MO Center= -1.1D+00, 1.9D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123041 11 C px 65 0.117229 3 C px
367 0.114185 12 C py 450 0.101795 19 H s
94 -0.101054 4 C px 308 -0.098421 10 C px
180 0.097504 7 C s 207 -0.089852 8 Br s
420 -0.089894 16 H s 333 -0.089179 11 C px
Vector 38 Occ=2.000000D+00 E=-5.200968D-01
MO Center= -9.3D-01, 5.7D-01, -5.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153636 3 C py 280 -0.135635 9 C py
400 0.133911 14 H s 35 -0.127736 2 C s
124 -0.120950 5 C py 180 -0.119449 7 C s
430 0.111230 17 H s 62 0.110271 3 C py
338 0.110522 11 C py 64 0.107773 3 C s
Vector 39 Occ=2.000000D+00 E=-4.924805D-01
MO Center= -7.6D-01, 7.1D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140317 5 C px 7 -0.119126 1 O px
36 0.112913 2 C px 153 -0.113161 6 C py
309 -0.106058 10 C py 95 0.101000 4 C py
119 0.100869 5 C px 182 0.101253 7 C py
420 0.098511 16 H s 366 -0.096770 12 C px
Vector 40 Occ=2.000000D+00 E=-4.688962D-01
MO Center= -1.1D+00, 1.1D-01, -6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140051 9 C px 308 -0.134871 10 C px
366 0.132948 12 C px 94 0.125827 4 C px
152 -0.125383 6 C px 65 -0.105265 3 C px
7 0.104239 1 O px 275 0.097937 9 C px
304 -0.093867 10 C px 430 0.094205 17 H s
Vector 41 Occ=2.000000D+00 E=-4.484857D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156248 7 C py 66 -0.139614 3 C py
280 -0.139107 9 C py 367 -0.121433 12 C py
37 0.116337 2 C py 338 0.113064 11 C py
178 0.111673 7 C py 400 -0.110089 14 H s
62 -0.098921 3 C py 276 -0.098512 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360760D-01
MO Center= -2.1D+00, 1.1D+00, -9.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239879 1 O pz 13 0.209492 1 O pz
38 0.195133 2 C pz 5 0.163968 1 O pz
368 0.135968 12 C pz 34 0.126777 2 C pz
42 0.107856 2 C pz 67 0.101765 3 C pz
154 0.100865 6 C pz 364 0.086062 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.283777D-01
MO Center= -5.5D-01, -5.0D-01, -4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191859 11 C px 181 0.174850 7 C px
220 -0.172312 8 Br px 217 -0.157201 8 Br px
450 -0.137168 19 H s 333 0.133312 11 C px
177 0.115955 7 C px 449 -0.115309 19 H s
184 0.106156 7 C s 207 -0.104608 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.218697D-01
MO Center= -8.9D-01, 8.1D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196273 4 C py 309 0.160229 10 C py
124 -0.154745 5 C py 91 0.138367 4 C py
410 0.121643 15 H s 99 0.118812 4 C py
305 0.112417 10 C py 120 -0.110884 5 C py
338 -0.107178 11 C py 409 0.107352 15 H s
Vector 45 Occ=2.000000D+00 E=-4.066512D-01
MO Center= -1.3D+00, 3.2D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181649 1 O py 10 -0.161543 1 O s
12 0.143839 1 O py 123 -0.140939 5 C px
4 0.127618 1 O py 6 -0.124139 1 O s
280 0.120233 9 C py 430 -0.113005 17 H s
420 -0.100518 16 H s 119 -0.099448 5 C px
Vector 46 Occ=2.000000D+00 E=-3.927991D-01
MO Center= -9.7D-01, -1.0D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220046 1 O pz 13 0.194215 1 O pz
183 -0.175826 7 C pz 5 0.150357 1 O pz
154 -0.142560 6 C pz 281 -0.132601 9 C pz
179 -0.112609 7 C pz 187 -0.112061 7 C pz
219 -0.101752 8 Br pz 310 -0.098481 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.876512D-01
MO Center= -7.9D-01, 7.4D-01, -4.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.171974 4 C px 65 0.166011 3 C px
8 0.142834 1 O py 12 0.119348 1 O py
90 -0.119271 4 C px 61 0.117452 3 C px
123 0.114723 5 C px 220 0.113752 8 Br px
181 -0.108390 7 C px 7 0.106840 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596891D-01
MO Center= -7.9D-01, 3.0D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167315 2 C py 41 0.126894 2 C py
153 0.124896 6 C py 182 -0.123088 7 C py
338 0.123448 11 C py 367 -0.121492 12 C py
95 0.119593 4 C py 33 0.115952 2 C py
66 -0.113403 3 C py 124 -0.113146 5 C py
Vector 49 Occ=2.000000D+00 E=-3.509670D-01
MO Center= -5.5D-01, -2.0D-02, -4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150404 6 C px 366 -0.137460 12 C px
220 0.136610 8 Br px 337 0.126099 11 C px
217 0.123233 8 Br px 279 0.107689 9 C px
148 0.106578 6 C px 308 -0.105016 10 C px
450 -0.102852 19 H s 362 -0.096649 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392380D-01
MO Center= -7.6D-01, 1.1D+00, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192137 4 C pz 9 -0.167156 1 O pz
125 0.163156 5 C pz 13 -0.153783 1 O pz
67 0.141360 3 C pz 100 0.140049 4 C pz
92 0.124877 4 C pz 129 0.116383 5 C pz
281 -0.115391 9 C pz 5 -0.114620 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.215371D-01
MO Center= 3.0D-01, -8.1D-01, -1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297096 8 Br pz 222 0.228259 8 Br pz
339 -0.172573 11 C pz 225 0.167749 8 Br pz
310 -0.137688 10 C pz 343 -0.128527 11 C pz
368 -0.121511 12 C pz 335 -0.113132 11 C pz
314 -0.104386 10 C pz 183 0.103690 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927191D-01
MO Center= 2.3D+00, -8.7D-01, 5.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417235 8 Br py 221 0.342505 8 Br py
224 0.269841 8 Br py 215 -0.094964 8 Br py
186 -0.076229 7 C py 199 0.061077 7 C dxy
264 0.060544 8 Br fxxy 279 0.058639 9 C px
123 -0.058339 5 C px 269 0.058287 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.662428D-01
MO Center= -5.3D-02, 2.8D-01, -2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.256425 8 Br pz 222 0.195991 8 Br pz
225 0.177067 8 Br pz 154 -0.172649 6 C pz
67 0.150837 3 C pz 9 -0.143139 1 O pz
13 -0.135934 1 O pz 158 -0.128982 6 C pz
71 0.124772 3 C pz 183 -0.115032 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639833D-01
MO Center= -7.0D-01, -2.4D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.208932 12 C pz 281 0.192800 9 C pz
372 -0.163278 12 C pz 285 0.161155 9 C pz
96 0.149201 4 C pz 310 0.136975 10 C pz
364 -0.136413 12 C pz 154 -0.126980 6 C pz
277 0.127478 9 C pz 100 0.122051 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.199277D-01
MO Center= -8.0D-01, 5.7D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180603 5 C pz 129 0.166767 5 C pz
38 -0.163747 2 C pz 183 -0.153614 7 C pz
42 -0.149947 2 C pz 339 0.140989 11 C pz
13 0.139201 1 O pz 9 0.137474 1 O pz
67 -0.133387 3 C pz 71 -0.129147 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.742886D-02
MO Center= -8.1D-01, 4.0D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339850 7 C pz 347 0.310618 11 C pz
187 0.262341 7 C pz 343 0.246734 11 C pz
42 -0.243493 2 C pz 289 -0.209623 9 C pz
183 0.202443 7 C pz 129 -0.193792 5 C pz
339 0.188242 11 C pz 133 -0.186659 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.470331D-02
MO Center= -8.2D-01, 3.3D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418731 12 C pz 162 -0.379292 6 C pz
104 0.355447 4 C pz 75 -0.345052 3 C pz
318 -0.317947 10 C pz 289 0.295648 9 C pz
100 0.255680 4 C pz 314 -0.252774 10 C pz
158 -0.249258 6 C pz 372 0.243697 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.004029D-02
MO Center= -2.8D+00, 2.0D+00, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.670151 14 H s 74 -1.120873 3 C py
392 1.002071 13 H s 452 0.766190 19 H s
44 0.732499 2 C px 159 -0.701236 6 C s
160 0.702297 6 C px 374 -0.621852 12 C px
344 -0.605562 11 C s 43 -0.575956 2 C s
Vector 59 Occ=0.000000D+00 E=-1.380187D-02
MO Center= 1.2D+00, 1.4D-01, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.721507 8 Br s 402 -1.112893 14 H s
189 -1.106073 7 C px 226 -0.845247 8 Br px
422 -0.787516 16 H s 161 0.743013 6 C py
74 0.685687 3 C py 188 -0.664226 7 C s
375 0.602454 12 C py 442 0.599642 18 H s
Vector 60 Occ=0.000000D+00 E=-1.047527D-04
MO Center= -1.3D-01, -2.0D+00, -3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.549620 7 C px 210 -3.052201 8 Br s
315 -2.475438 10 C s 442 2.393556 18 H s
432 2.165412 17 H s 287 -2.037408 9 C px
317 1.713450 10 C py 422 1.663019 16 H s
72 -1.494564 3 C s 188 1.304159 7 C s
Vector 61 Occ=0.000000D+00 E= 4.109614D-03
MO Center= -9.2D-01, 2.6D+00, -4.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.070841 15 H s 103 -1.885840 4 C py
402 1.466873 14 H s 452 -1.362053 19 H s
44 -1.318830 2 C px 375 -1.311751 12 C py
102 -1.304582 4 C px 442 -1.231909 18 H s
392 -1.006336 13 H s 161 -0.935997 6 C py
Vector 62 Occ=0.000000D+00 E= 1.585986D-02
MO Center= -6.6D-01, 5.7D-01, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.755436 6 C pz 133 0.749977 5 C pz
191 0.637693 7 C pz 46 0.360879 2 C pz
42 0.345102 2 C pz 347 0.339916 11 C pz
104 -0.325624 4 C pz 289 -0.313292 9 C pz
129 0.281699 5 C pz 158 -0.250429 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.118876D-02
MO Center= -7.3D-01, -1.6D+00, -5.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.831018 17 H s 288 2.868362 9 C py
442 -2.724401 18 H s 210 -2.436443 8 Br s
287 -2.311109 9 C px 452 -2.241325 19 H s
412 -2.124165 15 H s 317 -2.095974 10 C py
189 2.077617 7 C px 101 1.924566 4 C s
Vector 64 Occ=0.000000D+00 E= 2.428618D-02
MO Center= -6.2D-01, 9.2D-01, -3.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.745088 16 H s 402 -3.689119 14 H s
131 -3.396762 5 C px 345 3.330744 11 C px
452 3.267741 19 H s 374 -2.282664 12 C px
74 2.181970 3 C py 442 -1.875267 18 H s
73 -1.861497 3 C px 432 -1.845426 17 H s
Vector 65 Occ=0.000000D+00 E= 4.062798D-02
MO Center= -5.8D-01, 1.1D+00, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.647151 14 H s 74 -2.663239 3 C py
101 2.386892 4 C s 210 2.280968 8 Br s
412 -1.847644 15 H s 392 -1.758001 13 H s
345 1.408030 11 C px 442 -1.412285 18 H s
44 -1.377508 2 C px 130 1.332580 5 C s
Vector 66 Occ=0.000000D+00 E= 4.233109D-02
MO Center= 2.4D-01, -2.9D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.695374 12 C pz 162 -1.348633 6 C pz
191 1.215260 7 C pz 347 -1.086563 11 C pz
228 -0.999754 8 Br pz 46 -0.881467 2 C pz
289 -0.885437 9 C pz 219 0.525103 8 Br pz
225 0.465649 8 Br pz 318 0.422087 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.840305D-02
MO Center= -4.5D-01, -1.2D+00, -4.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.927093 19 H s 210 4.727592 8 Br s
442 4.424530 18 H s 189 -3.278084 7 C px
345 -3.221734 11 C px 130 -3.140828 5 C s
317 3.054572 10 C py 422 3.052646 16 H s
131 -2.899072 5 C px 315 2.690520 10 C s
Vector 68 Occ=0.000000D+00 E= 5.184823D-02
MO Center= 5.0D-01, 7.5D-01, 3.7D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.256795 15 H s 210 4.755572 8 Br s
402 -4.394515 14 H s 189 -4.287687 7 C px
432 3.852051 17 H s 103 -3.652599 4 C py
422 -3.485291 16 H s 442 -2.547364 18 H s
74 2.530498 3 C py 131 2.042087 5 C px
Vector 69 Occ=0.000000D+00 E= 6.320989D-02
MO Center= -1.0D-01, 6.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.711548 12 C pz 228 1.241322 8 Br pz
347 -1.233869 11 C pz 46 -0.944775 2 C pz
75 -0.805515 3 C pz 318 0.745039 10 C pz
191 -0.724992 7 C pz 104 0.545351 4 C pz
219 -0.485249 8 Br pz 225 -0.471813 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.657213D-02
MO Center= -6.9D-01, 1.3D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.433666 10 C pz 104 1.412135 4 C pz
289 -1.320677 9 C pz 191 1.303716 7 C pz
46 1.203683 2 C pz 75 -1.166620 3 C pz
376 -0.498428 12 C pz 228 -0.448316 8 Br pz
162 -0.419680 6 C pz 133 -0.337885 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.913585D-02
MO Center= -7.6D-01, 4.2D-01, -4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.257687 6 C pz 376 -4.055606 12 C pz
191 -2.676545 7 C pz 46 2.546654 2 C pz
133 -1.849722 5 C pz 347 1.676541 11 C pz
75 -1.659713 3 C pz 289 1.583750 9 C pz
104 0.439878 4 C pz 225 0.414297 8 Br pz
Vector 72 Occ=0.000000D+00 E= 7.316008D-02
MO Center= -1.8D-02, 3.3D-01, -2.6D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.283222 8 Br s 189 -5.761442 7 C px
44 4.280693 2 C px 188 -4.253079 7 C s
102 3.358734 4 C px 412 -3.008433 15 H s
373 -2.929192 12 C s 315 2.903713 10 C s
226 -2.756380 8 Br px 130 -2.621605 5 C s
Vector 73 Occ=0.000000D+00 E= 7.830507D-02
MO Center= 9.5D-02, -2.3D-01, -1.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.019078 10 C s 189 4.990143 7 C px
442 4.545347 18 H s 402 -4.022419 14 H s
317 3.779732 10 C py 412 3.718876 15 H s
188 3.481771 7 C s 287 -3.357414 9 C px
74 2.883767 3 C py 130 2.775284 5 C s
Vector 74 Occ=0.000000D+00 E= 8.637679D-02
MO Center= -4.5D-01, 6.6D-01, -3.4D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.321703 10 C s 210 -6.563904 8 Br s
101 -6.499450 4 C s 189 5.890155 7 C px
73 5.021603 3 C px 344 4.339228 11 C s
130 -4.073592 5 C s 422 -3.764171 16 H s
316 2.412653 10 C px 72 2.280754 3 C s
Vector 75 Occ=0.000000D+00 E= 9.057651D-02
MO Center= -2.0D+00, 1.6D+00, -8.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.506253 7 C px 160 -5.439911 6 C px
44 -5.375262 2 C px 374 4.912496 12 C px
210 -4.801378 8 Br s 402 -4.280460 14 H s
74 4.161578 3 C py 161 3.624388 6 C py
422 -3.244711 16 H s 344 3.102486 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003797D-01
MO Center= 2.7D-01, -1.7D-01, -1.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.910729 10 C s 210 -7.950083 8 Br s
130 -7.051640 5 C s 101 -6.474008 4 C s
102 5.003646 4 C px 422 4.824347 16 H s
412 -4.188470 15 H s 344 4.154074 11 C s
373 -3.927112 12 C s 72 3.657011 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041371D-01
MO Center= -3.5D-01, -8.0D-01, -4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.871638 12 C pz 162 3.579099 6 C pz
46 2.835519 2 C pz 347 2.076248 11 C pz
133 -2.062466 5 C pz 191 -1.551526 7 C pz
75 -1.533948 3 C pz 228 1.098813 8 Br pz
318 -1.088300 10 C pz 104 0.930841 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089653D-01
MO Center= -9.0D-01, 4.0D+00, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.564133 15 H s 402 5.749356 14 H s
103 -5.459443 4 C py 74 -4.270042 3 C py
375 -4.081389 12 C py 161 -3.760922 6 C py
102 -3.446357 4 C px 315 -3.169467 10 C s
72 -2.999498 3 C s 44 -2.978232 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111438D-01
MO Center= -1.5D+00, -3.1D+00, -9.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.652107 10 C s 189 8.868892 7 C px
317 7.141519 10 C py 442 7.073610 18 H s
287 -6.907954 9 C px 210 -6.022298 8 Br s
72 -5.256492 3 C s 432 4.845185 17 H s
344 -4.167003 11 C s 346 -3.505069 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114734D-01
MO Center= -2.0D-01, 7.9D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.361501 6 C pz 191 -2.313918 7 C pz
133 -1.974887 5 C pz 289 1.739979 9 C pz
376 -1.386265 12 C pz 75 1.184404 3 C pz
318 -0.705771 10 C pz 228 0.676479 8 Br pz
315 -0.550860 10 C s 189 0.475313 7 C px
Vector 81 Occ=0.000000D+00 E= 1.155780D-01
MO Center= -2.7D-01, 9.9D-02, -3.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.128851 10 C s 101 -14.434938 4 C s
130 -11.290711 5 C s 73 11.165901 3 C px
287 9.189539 9 C px 72 9.008239 3 C s
344 8.051586 11 C s 210 7.808639 8 Br s
188 -7.758270 7 C s 373 -6.964940 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245355D-01
MO Center= -7.6D-01, 2.5D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.897530 12 C pz 104 1.765670 4 C pz
347 1.493910 11 C pz 191 -1.292643 7 C pz
133 -0.786497 5 C pz 75 -0.686846 3 C pz
162 0.672223 6 C pz 228 0.480249 8 Br pz
318 0.339461 10 C pz 100 -0.301008 4 C pz
Vector 83 Occ=0.000000D+00 E= 1.302393D-01
MO Center= -1.6D+00, -1.6D+00, -8.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.148956 17 H s 288 9.315086 9 C py
345 -9.196900 11 C px 452 -8.798103 19 H s
103 5.183969 4 C py 161 4.868922 6 C py
287 -4.347420 9 C px 131 4.071520 5 C px
412 -3.531991 15 H s 130 3.507394 5 C s
Vector 84 Occ=0.000000D+00 E= 1.323363D-01
MO Center= -6.3D-01, 4.8D-01, -4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.630809 4 C pz 75 -3.098615 3 C pz
318 -3.092474 10 C pz 162 3.050632 6 C pz
133 -2.906892 5 C pz 289 2.395955 9 C pz
376 -2.227740 12 C pz 347 2.180015 11 C pz
46 1.812252 2 C pz 191 -1.529494 7 C pz
Vector 85 Occ=0.000000D+00 E= 1.348269D-01
MO Center= -7.7D-01, -1.0D+00, -5.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.611671 7 C px 345 -5.601307 11 C px
210 -5.473717 8 Br s 374 5.347206 12 C px
160 -4.821118 6 C px 316 4.760066 10 C px
344 4.678364 11 C s 44 -4.335988 2 C px
287 -4.033899 9 C px 402 3.890652 14 H s
Vector 86 Occ=0.000000D+00 E= 1.370533D-01
MO Center= 1.3D-01, 2.2D+00, -7.7D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.269163 16 H s 74 8.037411 3 C py
402 -7.435832 14 H s 131 -6.740268 5 C px
189 -5.436137 7 C px 130 -4.634094 5 C s
374 -4.588863 12 C px 103 -3.993824 4 C py
210 3.779060 8 Br s 45 -3.393532 2 C py
Vector 87 Occ=0.000000D+00 E= 1.506226D-01
MO Center= -1.2D+00, 4.8D-01, -7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.622526 2 C pz 376 -4.525976 12 C pz
75 -2.991557 3 C pz 289 2.539277 9 C pz
191 -1.936389 7 C pz 162 1.291546 6 C pz
318 -1.155432 10 C pz 133 1.047747 5 C pz
347 0.799759 11 C pz 104 0.608645 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.518598D-01
MO Center= -1.1D+00, 1.2D+00, -6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.873899 8 Br s 44 4.201473 2 C px
432 4.098689 17 H s 73 -3.247348 3 C px
412 3.249442 15 H s 422 -2.927868 16 H s
402 -2.780043 14 H s 374 -2.424082 12 C px
288 2.249813 9 C py 103 -2.202698 4 C py
Vector 89 Occ=0.000000D+00 E= 1.535203D-01
MO Center= 1.4D-01, 1.3D+00, -2.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.654193 10 C s 412 -6.564821 15 H s
130 -5.817555 5 C s 422 5.826846 16 H s
103 5.231978 4 C py 131 -5.056709 5 C px
102 4.761825 4 C px 344 3.715085 11 C s
101 -3.337275 4 C s 72 3.158125 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589301D-01
MO Center= -9.6D-01, -8.7D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.296008 5 C s 315 -10.194323 10 C s
442 -9.973086 18 H s 317 -9.194816 10 C py
101 9.128298 4 C s 432 7.727474 17 H s
422 -7.614073 16 H s 102 -7.526277 4 C px
287 -7.450063 9 C px 452 6.476928 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698212D-01
MO Center= -6.6D-01, 1.2D+00, -3.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.090193 4 C s 422 10.608922 16 H s
103 9.312120 4 C py 131 -8.809595 5 C px
412 -8.434051 15 H s 315 -7.966381 10 C s
345 7.538799 11 C px 74 -7.410727 3 C py
72 -7.366777 3 C s 344 -6.617393 11 C s
Vector 92 Occ=0.000000D+00 E= 1.738995D-01
MO Center= -8.9D-01, -5.1D-01, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.128630 11 C pz 376 -3.647318 12 C pz
191 3.036402 7 C pz 318 -2.627307 10 C pz
75 1.393785 3 C pz 228 -0.725983 8 Br pz
104 -0.641383 4 C pz 162 -0.636345 6 C pz
46 -0.611950 2 C pz 133 0.488235 5 C pz
Vector 93 Occ=0.000000D+00 E= 1.764634D-01
MO Center= -2.5D-02, -1.0D+00, -2.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.284282 8 Br s 189 -5.225997 7 C px
317 5.089590 10 C py 288 -4.295634 9 C py
374 -4.047180 12 C px 442 3.978588 18 H s
452 -3.986800 19 H s 345 -3.655466 11 C px
287 -3.399051 9 C px 188 -3.373916 7 C s
Vector 94 Occ=0.000000D+00 E= 1.852105D-01
MO Center= -4.7D-01, 5.2D-01, -3.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.461244 10 C s 101 -14.864664 4 C s
72 12.509218 3 C s 130 -12.384296 5 C s
287 10.604687 9 C px 373 -9.321117 12 C s
73 8.730300 3 C px 188 -8.662167 7 C s
102 8.271731 4 C px 344 7.827819 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863232D-01
MO Center= -9.3D-01, -4.1D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.055197 10 C s 288 10.227599 9 C py
161 9.852218 6 C py 346 9.341675 11 C py
188 -9.092028 7 C s 74 -8.372830 3 C py
375 -8.163642 12 C py 317 -8.079870 10 C py
103 7.624881 4 C py 45 7.034818 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930503D-01
MO Center= -1.8D-01, 6.7D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.145081 4 C pz 75 4.039199 3 C pz
133 4.020814 5 C pz 46 -3.627500 2 C pz
289 2.937197 9 C pz 318 -2.677378 10 C pz
162 -2.544444 6 C pz 376 2.113303 12 C pz
347 1.701136 11 C pz 191 -1.512183 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.944162D-01
MO Center= -6.5D-01, 9.0D-01, -4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.313363 8 Br s 189 14.911409 7 C px
44 -11.557412 2 C px 188 7.479011 7 C s
72 -7.030831 3 C s 374 6.193640 12 C px
102 -6.086463 4 C px 130 5.865834 5 C s
315 -5.802038 10 C s 74 -5.626123 3 C py
Vector 98 Occ=0.000000D+00 E= 2.022376D-01
MO Center= -8.5D-01, -5.5D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.784759 7 C pz 289 -4.923687 9 C pz
318 4.297544 10 C pz 46 4.085533 2 C pz
75 -3.070590 3 C pz 347 -2.931634 11 C pz
104 2.683540 4 C pz 133 -2.316273 5 C pz
376 -2.249336 12 C pz 228 -0.665217 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.087865D-01
MO Center= 3.3D-01, -1.2D-01, -3.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.106030 7 C px 315 -13.854215 10 C s
210 -13.443389 8 Br s 188 10.059059 7 C s
130 9.311964 5 C s 373 9.121378 12 C s
72 -8.391381 3 C s 102 -8.252349 4 C px
287 -7.954744 9 C px 101 7.187452 4 C s
Vector 100 Occ=0.000000D+00 E= 2.203337D-01
MO Center= -4.3D-01, 8.5D-01, -4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.330235 8 Br s 189 -7.519648 7 C px
73 5.831567 3 C px 161 -5.752325 6 C py
44 -5.619371 2 C px 103 -5.197634 4 C py
317 4.574220 10 C py 132 4.467101 5 C py
344 -4.285673 11 C s 130 -4.207244 5 C s
Vector 101 Occ=0.000000D+00 E= 2.210199D-01
MO Center= 9.7D-01, 8.9D-02, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 17.437752 6 C pz 376 -12.619761 12 C pz
191 -9.855697 7 C pz 133 -8.201702 5 C pz
347 4.810007 11 C pz 289 4.686038 9 C pz
104 4.367585 4 C pz 46 4.124789 2 C pz
318 -3.264536 10 C pz 75 -3.089876 3 C pz
Vector 102 Occ=0.000000D+00 E= 2.250034D-01
MO Center= 9.1D-02, 2.6D-01, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 32.016572 10 C s 101 -22.346110 4 C s
130 -19.952729 5 C s 72 16.604620 3 C s
344 16.615190 11 C s 287 13.090209 9 C px
190 10.402308 7 C py 73 10.219766 3 C px
346 9.935763 11 C py 373 -9.736975 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267897D-01
MO Center= 1.6D-01, 2.2D-01, -9.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.175704 6 C pz 376 -9.037288 12 C pz
191 -6.345043 7 C pz 347 3.783047 11 C pz
46 2.206580 2 C pz 289 2.160966 9 C pz
318 -1.542586 10 C pz 251 -1.315081 8 Br dyz
104 -1.203687 4 C pz 133 -0.947618 5 C pz
Vector 104 Occ=0.000000D+00 E= 2.324725D-01
MO Center= -4.5D-01, 2.8D-02, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.246753 10 C s 101 -26.658114 4 C s
130 -23.067662 5 C s 72 19.233124 3 C s
190 14.935837 7 C py 344 14.925258 11 C s
73 13.542304 3 C px 373 -13.545330 12 C s
287 13.174859 9 C px 188 -11.555986 7 C s
Vector 105 Occ=0.000000D+00 E= 2.371555D-01
MO Center= -3.7D-01, 7.6D-02, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.711400 10 C s 374 9.703887 12 C px
101 -9.100772 4 C s 160 -8.138122 6 C px
344 7.598057 11 C s 131 6.649091 5 C px
73 6.582762 3 C px 189 6.409980 7 C px
159 5.554513 6 C s 287 4.841778 9 C px
Vector 106 Occ=0.000000D+00 E= 2.423007D-01
MO Center= -6.3D-01, 7.9D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.204014 10 C s 101 17.013382 4 C s
189 -14.751186 7 C px 130 12.636855 5 C s
210 9.090363 8 Br s 375 -8.817946 12 C py
344 -8.695552 11 C s 72 -6.422505 3 C s
316 -6.322685 10 C px 73 -5.885721 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449196D-01
MO Center= -1.2D+00, -6.0D-01, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.487857 7 C px 315 -8.200158 10 C s
317 7.824737 10 C py 375 7.409712 12 C py
287 -6.881839 9 C px 346 -5.908300 11 C py
345 5.751747 11 C px 210 -5.334850 8 Br s
422 -5.308465 16 H s 130 5.040777 5 C s
Vector 108 Occ=0.000000D+00 E= 2.581044D-01
MO Center= -9.6D-01, 6.1D-01, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.360599 10 C s 101 -15.880700 4 C s
161 13.786714 6 C py 130 -10.360808 5 C s
188 -10.330470 7 C s 72 10.260285 3 C s
288 9.285980 9 C py 344 9.324994 11 C s
373 -8.349152 12 C s 287 7.466971 9 C px
Vector 109 Occ=0.000000D+00 E= 2.622122D-01
MO Center= -1.2D+00, 6.9D-01, -9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.885292 10 C s 189 -18.342002 7 C px
130 -17.558809 5 C s 72 15.783632 3 C s
287 15.482396 9 C px 101 -14.866600 4 C s
160 14.359686 6 C px 373 -13.116415 12 C s
374 -11.400127 12 C px 73 10.987908 3 C px
Vector 110 Occ=0.000000D+00 E= 2.631764D-01
MO Center= 1.1D+00, -4.1D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.609729 10 C s 189 -4.496738 7 C px
130 -4.322437 5 C s 72 3.899903 3 C s
287 3.863371 9 C px 101 -3.797554 4 C s
162 -3.622929 6 C pz 160 3.448994 6 C px
373 -3.241774 12 C s 73 2.739668 3 C px
Vector 111 Occ=0.000000D+00 E= 2.772268D-01
MO Center= -2.6D-01, -1.5D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.427946 10 C s 344 15.798282 11 C s
101 -15.101724 4 C s 161 15.025472 6 C py
287 12.616113 9 C px 45 12.057266 2 C py
346 11.517124 11 C py 73 10.963918 3 C px
188 -10.947403 7 C s 131 10.864360 5 C px
Vector 112 Occ=0.000000D+00 E= 2.825006D-01
MO Center= -1.7D+00, 7.4D-01, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.010032 2 C pz 376 -6.824760 12 C pz
75 -3.279137 3 C pz 17 -2.514830 1 O pz
347 2.309935 11 C pz 162 2.060239 6 C pz
104 1.727247 4 C pz 133 -1.399391 5 C pz
225 1.174008 8 Br pz 318 -1.129856 10 C pz
Vector 113 Occ=0.000000D+00 E= 2.837459D-01
MO Center= -1.3D+00, 8.5D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -10.199952 12 C px 44 9.567732 2 C px
189 -9.246993 7 C px 160 9.097274 6 C px
73 -8.535939 3 C px 39 5.911870 2 C s
101 5.686589 4 C s 315 -4.661878 10 C s
132 -4.307037 5 C py 286 4.160078 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915690D-01
MO Center= -1.3D+00, -6.1D-02, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.142601 4 C s 315 -16.391129 10 C s
130 11.540480 5 C s 344 -10.866907 11 C s
189 -10.742890 7 C px 74 -10.164172 3 C py
103 10.056572 4 C py 72 -9.526810 3 C s
316 -8.501476 10 C px 73 -7.473257 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978529D-01
MO Center= -4.0D-01, 7.7D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.591178 10 C s 101 -15.590574 4 C s
130 -15.260623 5 C s 375 10.311500 12 C py
102 10.194635 4 C px 73 8.818097 3 C px
344 8.825168 11 C s 190 8.600389 7 C py
72 7.222704 3 C s 374 7.221865 12 C px
Vector 116 Occ=0.000000D+00 E= 3.029642D-01
MO Center= -4.1D-01, -1.3D-01, -3.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.182012 2 C px 375 9.637187 12 C py
189 -9.488879 7 C px 345 -8.272457 11 C px
160 8.117081 6 C px 374 -8.077944 12 C px
102 7.825928 4 C px 315 7.704440 10 C s
103 7.617134 4 C py 130 -7.374320 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152767D-01
MO Center= 4.7D-01, 3.9D-01, -3.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 28.477024 10 C s 130 -16.995612 5 C s
287 15.659138 9 C px 72 14.222260 3 C s
102 12.727581 4 C px 101 -12.507795 4 C s
373 -12.272927 12 C s 188 -11.732127 7 C s
189 -10.443235 7 C px 210 10.309661 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.153334D-01
MO Center= -8.0D-01, 2.6D-01, -5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 14.178246 10 C s 130 -12.908596 5 C s
74 12.326392 3 C py 101 -11.918660 4 C s
131 -11.881835 5 C px 375 10.663266 12 C py
287 10.427096 9 C px 72 10.215868 3 C s
102 9.596122 4 C px 317 9.450009 10 C py
Vector 119 Occ=0.000000D+00 E= 3.243207D-01
MO Center= -1.5D+00, -6.2D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.419620 10 C s 101 -18.080748 4 C s
130 -15.443918 5 C s 317 14.886377 10 C py
344 14.643934 11 C s 73 14.526633 3 C px
316 13.214739 10 C px 442 11.689119 18 H s
374 10.490070 12 C px 45 10.213813 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266525D-01
MO Center= -1.2D+00, -1.7D-02, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.533101 4 C s 210 -8.904267 8 Br s
130 7.984847 5 C s 14 -7.591048 1 O s
103 7.509607 4 C py 317 -7.540267 10 C py
190 -7.050949 7 C py 72 -6.965313 3 C s
288 6.441286 9 C py 74 -6.363970 3 C py
Vector 121 Occ=0.000000D+00 E= 3.290021D-01
MO Center= 1.2D+00, -6.4D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.306833 8 Br pz 191 4.022476 7 C pz
219 -3.021572 8 Br pz 46 2.745384 2 C pz
162 -2.328741 6 C pz 272 2.185894 8 Br fzzz
376 -2.165826 12 C pz 265 2.105307 8 Br fxxz
270 2.111738 8 Br fyyz 216 -1.835342 8 Br pz
Vector 122 Occ=0.000000D+00 E= 3.398551D-01
MO Center= -1.4D-01, 6.7D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.897771 6 C py 190 -8.891726 7 C py
103 8.095266 4 C py 288 7.809028 9 C py
130 6.813884 5 C s 101 6.488394 4 C s
132 -6.407763 5 C py 282 -6.374667 9 C s
72 -5.941080 3 C s 432 5.368951 17 H s
Vector 123 Occ=0.000000D+00 E= 3.485997D-01
MO Center= 4.8D-01, -4.3D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.847757 7 C px 374 7.601707 12 C px
160 -7.537306 6 C px 184 -5.910724 7 C s
344 5.069410 11 C s 159 4.725746 6 C s
188 4.659347 7 C s 210 -4.572236 8 Br s
14 -4.409358 1 O s 44 -4.428909 2 C px
Vector 124 Occ=0.000000D+00 E= 3.613928D-01
MO Center= -2.3D-01, 4.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.488109 7 C px 317 8.559416 10 C py
375 8.533659 12 C py 14 -7.802180 1 O s
188 7.564642 7 C s 346 -7.418284 11 C py
422 -7.302671 16 H s 126 7.163513 5 C s
160 -6.748112 6 C px 374 6.764515 12 C px
Vector 125 Occ=0.000000D+00 E= 3.653368D-01
MO Center= -6.6D-01, 2.2D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.455780 10 C s 131 -6.493499 5 C px
422 6.282733 16 H s 375 -5.486207 12 C py
374 5.424746 12 C px 344 5.240751 11 C s
161 4.857665 6 C py 45 4.830828 2 C py
44 -4.563785 2 C px 189 4.122263 7 C px
Vector 126 Occ=0.000000D+00 E= 3.782368D-01
MO Center= -1.1D+00, 3.5D-01, -6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.536897 8 Br s 189 14.367602 7 C px
103 10.924598 4 C py 14 9.801735 1 O s
101 9.489079 4 C s 375 -9.404931 12 C py
315 -8.058121 10 C s 130 7.713579 5 C s
345 7.585176 11 C px 44 7.520962 2 C px
Vector 127 Occ=0.000000D+00 E= 3.939404D-01
MO Center= -7.2D-01, -2.9D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.144867 7 C px 210 -19.749735 8 Br s
374 10.369305 12 C px 44 -9.758760 2 C px
160 -8.661511 6 C px 188 8.295707 7 C s
102 -7.496234 4 C px 72 -7.078022 3 C s
311 -6.844720 10 C s 16 -5.558217 1 O py
Vector 128 Occ=0.000000D+00 E= 4.100216D-01
MO Center= -4.9D-01, 5.1D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.148689 7 C px 44 -8.876146 2 C px
210 -7.998226 8 Br s 374 7.763644 12 C px
160 -7.564493 6 C px 14 -5.532746 1 O s
373 4.341085 12 C s 188 4.080369 7 C s
159 3.799739 6 C s 131 3.601608 5 C px
Vector 129 Occ=0.000000D+00 E= 4.250034D-01
MO Center= -6.3D-01, -6.2D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.403968 12 C px 155 7.708616 6 C s
160 7.493104 6 C px 131 -6.024187 5 C px
369 5.849292 12 C s 344 -5.819454 11 C s
14 -5.476625 1 O s 345 5.151403 11 C px
375 4.712546 12 C py 422 4.290740 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306807D-01
MO Center= -7.2D-01, 1.0D+00, -5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.178315 10 C s 101 -13.130214 4 C s
130 -9.605039 5 C s 72 8.792310 3 C s
375 8.728269 12 C py 344 8.498048 11 C s
155 -7.233284 6 C s 102 6.614806 4 C px
316 6.535249 10 C px 190 6.496069 7 C py
Vector 131 Occ=0.000000D+00 E= 4.339299D-01
MO Center= -6.8D-01, -2.0D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.953794 8 Br s 288 -6.643640 9 C py
315 -6.029138 10 C s 14 -5.153684 1 O s
97 5.078253 4 C s 391 4.781172 13 H s
189 -4.738387 7 C px 282 4.639072 9 C s
161 -4.596716 6 C py 346 -4.201972 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480243D-01
MO Center= -9.4D-02, 6.0D-01, -2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.765047 8 Br s 189 -13.926376 7 C px
188 -8.202367 7 C s 155 6.930714 6 C s
374 -6.272175 12 C px 72 5.751943 3 C s
373 -5.656630 12 C s 315 5.519416 10 C s
44 4.945131 2 C px 68 -4.919297 3 C s
Vector 133 Occ=0.000000D+00 E= 4.646937D-01
MO Center= -9.0D-01, 9.1D-01, -6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.143472 2 C px 39 -7.681084 2 C s
14 6.596059 1 O s 315 -5.425504 10 C s
73 -5.256743 3 C px 184 5.174149 7 C s
131 -5.003449 5 C px 374 -4.813427 12 C px
189 4.659706 7 C px 287 -4.185010 9 C px
Vector 134 Occ=0.000000D+00 E= 4.724835D-01
MO Center= -4.0D-01, 6.6D-01, -3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.847214 7 C pz 162 2.793420 6 C pz
376 -1.378622 12 C pz 369 1.238758 12 C s
133 -1.163339 5 C pz 289 1.026860 9 C pz
46 1.014747 2 C pz 160 0.877043 6 C px
75 -0.730353 3 C pz 68 0.702779 3 C s
Vector 135 Occ=0.000000D+00 E= 4.740325D-01
MO Center= -4.7D-01, -4.4D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.715588 12 C s 160 9.152644 6 C px
189 -6.415160 7 C px 374 -5.850734 12 C px
282 -5.180115 9 C s 287 5.183733 9 C px
14 -5.013261 1 O s 131 -4.869410 5 C px
68 4.806026 3 C s 223 4.522610 8 Br px
Vector 136 Occ=0.000000D+00 E= 4.754675D-01
MO Center= -1.2D+00, 1.4D-01, -6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.015300 10 C s 344 7.413292 11 C s
101 -7.024410 4 C s 374 6.974291 12 C px
155 -6.313561 6 C s 73 6.037219 3 C px
161 5.597414 6 C py 160 -5.199875 6 C px
130 -5.135823 5 C s 45 4.884935 2 C py
Vector 137 Occ=0.000000D+00 E= 4.853626D-01
MO Center= -7.4D-01, 1.1D+00, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.437790 10 C s 130 -9.849611 5 C s
160 9.728999 6 C px 72 9.172854 3 C s
44 8.306635 2 C px 101 -7.725687 4 C s
374 -7.535567 12 C px 287 7.464770 9 C px
210 -7.093110 8 Br s 190 6.254791 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913733D-01
MO Center= -1.1D-01, -3.0D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.583342 7 C px 210 -17.251446 8 Br s
344 6.318921 11 C s 188 6.125820 7 C s
422 -5.991385 16 H s 282 5.603347 9 C s
160 -5.523652 6 C px 223 5.108734 8 Br px
288 5.120923 9 C py 374 5.107377 12 C px
Vector 139 Occ=0.000000D+00 E= 4.981117D-01
MO Center= -1.1D+00, 2.8D-02, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.424127 11 C s 39 -6.395327 2 C s
126 5.597403 5 C s 184 -5.479358 7 C s
311 -5.071521 10 C s 315 -3.973063 10 C s
101 3.813137 4 C s 282 3.647461 9 C s
313 -3.628497 10 C py 74 -3.603591 3 C py
Vector 140 Occ=0.000000D+00 E= 4.989623D-01
MO Center= -9.8D-01, 9.1D-02, -8.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.598351 11 C s 126 -1.513703 5 C s
39 1.502958 2 C s 315 1.493340 10 C s
184 1.317016 7 C s 101 -1.297772 4 C s
46 1.182799 2 C pz 162 1.059109 6 C pz
311 1.051170 10 C s 74 0.988532 3 C py
Vector 141 Occ=0.000000D+00 E= 5.052531D-01
MO Center= -5.7D-01, 1.3D+00, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.245444 5 C s 315 -8.453015 10 C s
97 -5.843994 4 C s 184 -5.665382 7 C s
101 5.243098 4 C s 161 -5.078915 6 C py
422 5.101063 16 H s 14 -4.950631 1 O s
103 4.529759 4 C py 288 -4.175948 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252306D-01
MO Center= -1.2D+00, 2.0D+00, -6.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982185 3 C pz 191 0.834727 7 C pz
75 -0.762709 3 C pz 162 -0.743480 6 C pz
100 0.632486 4 C pz 67 -0.599471 3 C pz
376 -0.495911 12 C pz 42 0.472682 2 C pz
46 0.459225 2 C pz 96 -0.416108 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.319879D-01
MO Center= -6.4D-01, -1.6D+00, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.675089 12 C pz 162 -1.305210 6 C pz
46 -1.237542 2 C pz 314 -0.907291 10 C pz
285 -0.873958 9 C pz 318 0.817732 10 C pz
347 -0.769867 11 C pz 75 0.748058 3 C pz
191 0.666301 7 C pz 281 0.526703 9 C pz
Vector 144 Occ=0.000000D+00 E= 5.367160D-01
MO Center= -1.2D+00, 3.2D-01, -6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.518277 10 C s 282 -7.194559 9 C s
126 -6.724176 5 C s 97 6.624624 4 C s
157 5.434821 6 C py 371 -5.439096 12 C py
422 -5.210565 16 H s 131 5.021371 5 C px
68 -4.795748 3 C s 184 4.434561 7 C s
Vector 145 Occ=0.000000D+00 E= 5.436279D-01
MO Center= -1.6D+00, 3.6D-01, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.825303 10 C s 101 -15.096806 4 C s
130 -13.985361 5 C s 72 9.678149 3 C s
340 9.017123 11 C s 311 -8.908585 10 C s
73 8.855613 3 C px 373 -8.384763 12 C s
287 7.185709 9 C px 188 -6.973097 7 C s
Vector 146 Occ=0.000000D+00 E= 5.442786D-01
MO Center= -6.3D-01, 4.6D-02, -3.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.120317 6 C pz 191 -1.046263 7 C pz
46 -0.977826 2 C pz 315 0.716965 10 C s
376 0.703821 12 C pz 267 0.691300 8 Br fxyz
285 0.668902 9 C pz 343 -0.665378 11 C pz
129 -0.653300 5 C pz 311 -0.623700 10 C s
Vector 147 Occ=0.000000D+00 E= 5.556586D-01
MO Center= -9.2D-01, 3.8D-01, -6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.433789 10 C s 39 6.804461 2 C s
156 6.245170 6 C px 370 6.232978 12 C px
210 5.410660 8 Br s 186 -5.080921 7 C py
41 -4.951651 2 C py 101 -4.887608 4 C s
130 -4.829296 5 C s 282 -4.390633 9 C s
Vector 148 Occ=0.000000D+00 E= 5.630118D-01
MO Center= -8.7D-01, 8.8D-01, -6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -10.001093 7 C px 97 -9.603225 4 C s
68 9.401460 3 C s 160 9.106034 6 C px
340 8.977146 11 C s 374 -8.546286 12 C px
126 7.332860 5 C s 344 -6.016480 11 C s
131 -5.507876 5 C px 210 4.705844 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.651474D-01
MO Center= -7.3D-01, 1.6D+00, -3.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.174446 12 C pz 162 3.953440 6 C pz
191 -2.760796 7 C pz 46 2.342849 2 C pz
75 -2.069429 3 C pz 104 1.688404 4 C pz
289 1.608287 9 C pz 347 1.233816 11 C pz
100 -1.083489 4 C pz 133 -1.053436 5 C pz
Vector 150 Occ=0.000000D+00 E= 5.869289D-01
MO Center= -6.7D-01, -5.8D-01, -5.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.090085 7 C pz 289 -1.900646 9 C pz
162 -1.659227 6 C pz 285 1.106911 9 C pz
318 1.047379 10 C pz 225 -0.922193 8 Br pz
314 -0.745607 10 C pz 343 -0.555736 11 C pz
42 0.535603 2 C pz 265 0.502981 8 Br fxxz
Vector 151 Occ=0.000000D+00 E= 5.901051D-01
MO Center= -5.8D-01, 2.3D-01, -3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.950579 10 C s 189 11.152060 7 C px
344 9.464341 11 C s 39 -8.781370 2 C s
101 -8.543915 4 C s 374 8.538159 12 C px
160 -7.026150 6 C px 210 -6.600056 8 Br s
161 6.554738 6 C py 14 6.273981 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952376D-01
MO Center= -6.6D-01, 5.7D-01, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.829596 12 C pz 162 -1.477372 6 C pz
46 -1.318025 2 C pz 191 1.106473 7 C pz
101 -1.024023 4 C s 100 -1.017968 4 C pz
315 0.971643 10 C s 129 0.912506 5 C pz
104 0.892322 4 C pz 314 0.760719 10 C pz
Vector 153 Occ=0.000000D+00 E= 5.980000D-01
MO Center= -7.8D-01, 3.6D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.681250 4 C s 315 -6.360875 10 C s
130 5.873604 5 C s 210 -5.611173 8 Br s
374 -5.389071 12 C px 68 -5.245064 3 C s
73 -5.226371 3 C px 157 -5.154159 6 C py
282 -5.170458 9 C s 44 4.967454 2 C px
Vector 154 Occ=0.000000D+00 E= 6.104642D-01
MO Center= 2.2D-01, -4.2D-01, -1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.105827 7 C s 189 8.302160 7 C px
39 8.205285 2 C s 210 -7.966196 8 Br s
223 6.978368 8 Br px 315 -6.599117 10 C s
311 -5.913121 10 C s 287 -5.588489 9 C px
317 5.376442 10 C py 72 -4.512895 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157409D-01
MO Center= -5.4D-01, -1.1D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.911898 6 C pz 376 -2.617686 12 C pz
191 -1.904799 7 C pz 133 -1.861345 5 C pz
314 -1.303152 10 C pz 249 -1.098390 8 Br dxz
42 1.050523 2 C pz 71 -0.996318 3 C pz
343 0.950705 11 C pz 267 0.916850 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.257258D-01
MO Center= 6.4D-01, -3.9D-01, 8.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.449560 8 Br dxz 191 2.130743 7 C pz
243 -1.383378 8 Br dxz 162 -1.220753 6 C pz
187 1.117751 7 C pz 46 0.887656 2 C pz
343 0.847725 11 C pz 42 0.767636 2 C pz
225 -0.723617 8 Br pz 228 -0.631755 8 Br pz
Vector 157 Occ=0.000000D+00 E= 6.314771D-01
MO Center= 1.7D+00, -2.7D-01, 3.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.747703 6 C pz 133 2.620301 5 C pz
104 -2.081938 4 C pz 245 1.894034 8 Br dyz
251 -1.790731 8 Br dyz 376 1.658094 12 C pz
191 1.439662 7 C pz 75 1.350213 3 C pz
289 -1.302844 9 C pz 318 1.099103 10 C pz
Vector 158 Occ=0.000000D+00 E= 6.335455D-01
MO Center= -5.2D-01, 5.0D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.911697 5 C s 340 -9.942249 11 C s
39 9.793176 2 C s 68 -9.570048 3 C s
311 8.888643 10 C s 184 -5.166467 7 C s
97 -4.985076 4 C s 287 3.941619 9 C px
375 -3.929211 12 C py 315 3.849830 10 C s
Vector 159 Occ=0.000000D+00 E= 6.407956D-01
MO Center= -5.1D-01, 1.2D+00, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.417417 7 C s 189 11.827726 7 C px
68 10.983124 3 C s 287 -7.987543 9 C px
282 -7.559779 9 C s 73 -7.232272 3 C px
190 -7.209918 7 C py 130 7.156505 5 C s
315 -6.966128 10 C s 72 -6.699173 3 C s
Vector 160 Occ=0.000000D+00 E= 6.415483D-01
MO Center= -1.0D+00, 6.3D-01, -5.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.472471 6 C pz 376 -3.331782 12 C pz
191 -2.405047 7 C pz 347 2.331031 11 C pz
318 -1.694978 10 C pz 42 1.522657 2 C pz
289 1.399922 9 C pz 75 1.069169 3 C pz
158 -0.940792 6 C pz 100 0.899869 4 C pz
Vector 161 Occ=0.000000D+00 E= 6.475041D-01
MO Center= -8.5D-01, 1.7D-01, -7.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 2.186405 11 C pz 318 -1.971368 10 C pz
289 1.550176 9 C pz 133 1.503701 5 C pz
39 1.390909 2 C s 376 -1.375814 12 C pz
104 -1.213821 4 C pz 75 1.188546 3 C pz
343 -1.127710 11 C pz 372 1.084110 12 C pz
Vector 162 Occ=0.000000D+00 E= 6.485935D-01
MO Center= -1.3D+00, -3.8D-01, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.102670 2 C s 282 9.572889 9 C s
317 -5.557333 10 C py 287 4.992033 9 C px
345 4.667377 11 C px 155 -4.631283 6 C s
315 4.517342 10 C s 441 -4.351222 18 H s
184 3.961098 7 C s 442 -3.980112 18 H s
Vector 163 Occ=0.000000D+00 E= 6.553049D-01
MO Center= -6.2D-01, 9.7D-01, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.841688 5 C s 97 10.553570 4 C s
131 -10.518868 5 C px 160 10.496980 6 C px
130 -9.858800 5 C s 374 -9.812580 12 C px
315 9.210933 10 C s 102 8.270235 4 C px
39 -8.049323 2 C s 375 7.966349 12 C py
Vector 164 Occ=0.000000D+00 E= 6.584556D-01
MO Center= -6.3D-01, -1.5D+00, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.400351 10 C py 288 9.339822 9 C py
101 7.304473 4 C s 340 -6.752489 11 C s
369 6.682298 12 C s 184 -6.088817 7 C s
190 -6.006901 7 C py 287 -5.891553 9 C px
130 5.773110 5 C s 431 5.694166 17 H s
Vector 165 Occ=0.000000D+00 E= 6.647047D-01
MO Center= -4.9D-01, 1.3D+00, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.393866 10 C s 103 10.948834 4 C py
74 -10.470947 3 C py 344 9.455808 11 C s
282 9.197677 9 C s 45 8.442675 2 C py
161 6.778154 6 C py 39 6.731243 2 C s
402 6.447400 14 H s 73 6.155193 3 C px
Vector 166 Occ=0.000000D+00 E= 6.693063D-01
MO Center= -3.8D-01, 5.9D-01, -4.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.591365 12 C pz 162 -3.619953 6 C pz
46 -2.472337 2 C pz 133 2.420355 5 C pz
104 -1.819136 4 C pz 372 -1.693563 12 C pz
75 1.614864 3 C pz 158 1.138510 6 C pz
129 -1.097717 5 C pz 347 -0.995607 11 C pz
Vector 167 Occ=0.000000D+00 E= 6.725484D-01
MO Center= -6.6D-01, -3.1D-01, -1.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.944292 7 C pz 46 1.788163 2 C pz
187 -1.735895 7 C pz 376 -1.184833 12 C pz
75 -1.143832 3 C pz 289 -1.143697 9 C pz
343 0.899933 11 C pz 369 0.784593 12 C s
318 0.780315 10 C pz 158 0.743063 6 C pz
Vector 168 Occ=0.000000D+00 E= 6.759283D-01
MO Center= -2.7D-01, 1.4D+00, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.547036 10 C s 97 15.907452 4 C s
101 -11.819163 4 C s 340 11.326889 11 C s
68 -9.545917 3 C s 375 9.502746 12 C py
130 -8.916293 5 C s 72 8.743044 3 C s
344 7.367068 11 C s 288 6.856419 9 C py
Vector 169 Occ=0.000000D+00 E= 6.872148D-01
MO Center= -8.9D-01, -2.0D-01, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.856830 4 C s 315 -15.629590 10 C s
311 13.908937 10 C s 130 12.278631 5 C s
73 -10.634515 3 C px 72 -9.182023 3 C s
190 -8.980296 7 C py 282 -8.179287 9 C s
189 -7.482231 7 C px 39 7.375304 2 C s
Vector 170 Occ=0.000000D+00 E= 6.935655D-01
MO Center= -1.9D-01, 1.2D-01, -2.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.317135 12 C pz 162 2.220729 6 C pz
347 1.038209 11 C pz 191 -1.017782 7 C pz
270 0.870391 8 Br fyyz 289 0.745127 9 C pz
318 -0.723051 10 C pz 42 0.692192 2 C pz
251 -0.682484 8 Br dyz 245 0.635369 8 Br dyz
Vector 171 Occ=0.000000D+00 E= 6.966202D-01
MO Center= 2.4D-02, -3.2D-01, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.392048 5 C s 282 8.078500 9 C s
184 -7.796130 7 C s 317 6.945857 10 C py
287 -6.272321 9 C px 375 6.284848 12 C py
161 -5.633541 6 C py 315 -5.502603 10 C s
345 -5.225118 11 C px 346 -5.103631 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065008D-01
MO Center= -3.2D-01, -7.1D-02, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.107873 10 C s 315 -10.565303 10 C s
68 8.908967 3 C s 130 7.042197 5 C s
369 -6.615233 12 C s 340 -6.223944 11 C s
373 6.197952 12 C s 188 6.083750 7 C s
161 -5.818845 6 C py 101 5.721071 4 C s
Vector 173 Occ=0.000000D+00 E= 7.142153D-01
MO Center= 5.8D-01, -2.1D-01, -2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.713743 6 C s 282 -8.924516 9 C s
288 6.451817 9 C py 190 -6.120199 7 C py
315 -5.710105 10 C s 130 5.335650 5 C s
432 5.140359 17 H s 189 4.721925 7 C px
287 -4.732510 9 C px 186 -4.201337 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236686D-01
MO Center= -4.4D-01, 4.1D-01, -4.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.997176 6 C pz 376 -0.989202 12 C pz
372 0.925322 12 C pz 129 -0.873323 5 C pz
71 0.704321 3 C pz 343 -0.628508 11 C pz
267 -0.604195 8 Br fxyz 42 -0.572544 2 C pz
249 0.540080 8 Br dxz 243 -0.530596 8 Br dxz
Vector 175 Occ=0.000000D+00 E= 7.276602D-01
MO Center= 5.1D-01, -5.1D-01, -3.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.937134 7 C px 184 -8.258120 7 C s
210 -7.799062 8 Br s 315 -7.388646 10 C s
282 6.860559 9 C s 188 5.717139 7 C s
161 -5.441985 6 C py 311 5.343007 10 C s
373 5.013761 12 C s 345 4.916419 11 C px
Vector 176 Occ=0.000000D+00 E= 7.365498D-01
MO Center= -1.0D+00, 3.4D-01, -6.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.034124 7 C pz 285 -0.849005 9 C pz
42 -0.669732 2 C pz 158 -0.647973 6 C pz
71 0.626959 3 C pz 191 0.612387 7 C pz
372 0.556516 12 C pz 249 0.538595 8 Br dxz
100 0.462086 4 C pz 343 0.441207 11 C pz
Vector 177 Occ=0.000000D+00 E= 7.460262D-01
MO Center= -1.3D+00, 3.4D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 4.753797 7 C px 68 3.636203 3 C s
184 -2.794294 7 C s 128 -2.636460 5 C py
162 2.620501 6 C pz 315 2.604789 10 C s
376 -2.498324 12 C pz 374 2.440747 12 C px
317 2.426456 10 C py 344 2.401657 11 C s
Vector 178 Occ=0.000000D+00 E= 7.474549D-01
MO Center= -3.3D-01, 4.4D-01, -1.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.456043 7 C px 68 6.758239 3 C s
315 6.266266 10 C s 101 -5.093893 4 C s
128 -4.868918 5 C py 317 4.878895 10 C py
340 -4.867981 11 C s 344 4.876076 11 C s
98 4.528218 4 C px 184 -4.453722 7 C s
Vector 179 Occ=0.000000D+00 E= 7.634042D-01
MO Center= 2.9D-01, -3.5D-01, -1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.208082 7 C px 160 -7.883569 6 C px
210 -7.603445 8 Br s 374 7.368204 12 C px
311 -6.842886 10 C s 371 -6.781927 12 C py
342 -6.274651 11 C py 157 5.736577 6 C py
282 5.491496 9 C s 41 -5.117019 2 C py
Vector 180 Occ=0.000000D+00 E= 7.734660D-01
MO Center= -9.2D-01, -3.9D-02, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.690712 2 C s 340 -10.007257 11 C s
155 9.770433 6 C s 126 -9.131076 5 C s
369 -8.776985 12 C s 101 5.109576 4 C s
130 4.990478 5 C s 342 4.903432 11 C py
97 4.865620 4 C s 312 -4.759260 10 C px
Vector 181 Occ=0.000000D+00 E= 7.759449D-01
MO Center= 4.3D-01, -2.5D-01, -3.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.030200 6 C pz 191 -2.468440 7 C pz
376 -2.122501 12 C pz 158 -1.511903 6 C pz
289 1.234608 9 C pz 187 1.192970 7 C pz
270 -1.164615 8 Br fyyz 39 1.078396 2 C s
372 1.071490 12 C pz 347 0.966658 11 C pz
Vector 182 Occ=0.000000D+00 E= 7.822665D-01
MO Center= -4.3D-01, 1.4D-02, -3.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.365262 2 C s 68 -10.121421 3 C s
184 9.557402 7 C s 282 -9.030140 9 C s
97 8.322820 4 C s 126 -7.602046 5 C s
157 5.625857 6 C py 311 5.410086 10 C s
312 5.036760 10 C px 283 4.838595 9 C px
Vector 183 Occ=0.000000D+00 E= 7.932335D-01
MO Center= -8.4D-01, 1.1D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.796574 11 C s 369 -13.040574 12 C s
155 12.548853 6 C s 184 -11.382878 7 C s
311 -11.316463 10 C s 282 9.247287 9 C s
39 8.498175 2 C s 315 -8.444811 10 C s
126 -5.407708 5 C s 41 5.283576 2 C py
Vector 184 Occ=0.000000D+00 E= 8.001161D-01
MO Center= -5.9D-01, -2.3D-01, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.808747 5 C s 97 -6.640258 4 C s
157 -5.154852 6 C py 315 -4.864116 10 C s
101 4.537349 4 C s 184 -4.528036 7 C s
156 -4.082750 6 C px 344 -3.957919 11 C s
39 3.886056 2 C s 374 -3.902469 12 C px
Vector 185 Occ=0.000000D+00 E= 8.148493D-01
MO Center= 2.5D-01, 6.3D-01, 5.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.675666 5 C s 184 -5.322184 7 C s
315 -4.410080 10 C s 97 -3.481800 4 C s
130 3.347611 5 C s 160 -3.300996 6 C px
155 2.906734 6 C s 101 2.877532 4 C s
44 -2.816410 2 C px 374 2.764843 12 C px
Vector 186 Occ=0.000000D+00 E= 8.156749D-01
MO Center= -9.6D-02, 6.6D-01, -8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.799586 7 C s 162 1.786282 6 C pz
219 -1.781578 8 Br pz 270 1.788778 8 Br fyyz
126 1.664559 5 C s 315 -1.463692 10 C s
265 1.295794 8 Br fxxz 160 -1.254758 6 C px
191 -1.193991 7 C pz 155 1.171965 6 C s
Vector 187 Occ=0.000000D+00 E= 8.328199D-01
MO Center= 3.8D-01, 3.4D-01, -7.9D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.314399 8 Br fyyz 100 0.915438 4 C pz
265 -0.887618 8 Br fxxz 71 -0.828193 3 C pz
376 -0.722835 12 C pz 46 0.644652 2 C pz
267 -0.618275 8 Br fxyz 42 0.539315 2 C pz
249 0.507320 8 Br dxz 251 0.506123 8 Br dyz
Vector 188 Occ=0.000000D+00 E= 8.508779D-01
MO Center= -8.0D-01, -5.2D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.358575 7 C s 155 -8.103933 6 C s
315 6.217918 10 C s 342 5.777007 11 C py
126 5.682998 5 C s 311 5.613044 10 C s
284 -5.560559 9 C py 68 -5.222841 3 C s
101 -4.842588 4 C s 287 4.862379 9 C px
Vector 189 Occ=0.000000D+00 E= 8.645127D-01
MO Center= -7.6D-01, 1.3D+00, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.395362 12 C s 184 8.810324 7 C s
126 -8.019400 5 C s 155 -7.273559 6 C s
41 6.920716 2 C py 99 -6.902848 4 C py
128 -5.498878 5 C py 97 5.300074 4 C s
69 5.003840 3 C px 70 5.028743 3 C py
Vector 190 Occ=0.000000D+00 E= 8.851144D-01
MO Center= 7.7D-01, -8.2D-01, -2.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.073500 8 Br fxyz 314 1.088358 10 C pz
285 -1.059844 9 C pz 162 -0.978826 6 C pz
158 0.910422 6 C pz 144 0.509655 5 C dyz
191 0.488309 7 C pz 327 0.487103 10 C dxz
265 0.483527 8 Br fxxz 133 0.480588 5 C pz
Vector 191 Occ=0.000000D+00 E= 8.875038D-01
MO Center= 1.0D-01, 3.6D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.148351 8 Br pz 265 -2.390308 8 Br fxxz
270 -1.782008 8 Br fyyz 216 1.635577 8 Br pz
272 -1.116870 8 Br fzzz 225 1.091682 8 Br pz
100 -1.010320 4 C pz 71 0.959487 3 C pz
262 -0.892218 8 Br fzzz 249 0.832175 8 Br dxz
Vector 192 Occ=0.000000D+00 E= 8.973296D-01
MO Center= -1.2D+00, 6.4D-01, -6.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.238208 2 C py 68 -9.265424 3 C s
370 -7.938888 12 C px 184 -7.125439 7 C s
101 7.007938 4 C s 40 6.447338 2 C px
315 -6.223042 10 C s 14 5.878171 1 O s
189 -5.459702 7 C px 156 -5.398750 6 C px
Vector 193 Occ=0.000000D+00 E= 9.237179D-01
MO Center= 6.1D-01, -2.0D-01, -3.6D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.800958 11 C s 311 9.552274 10 C s
155 8.044598 6 C s 210 6.624102 8 Br s
185 5.550031 7 C px 371 -5.461935 12 C py
128 5.250383 5 C py 247 -5.076759 8 Br dxx
39 5.005372 2 C s 209 4.786333 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318986D-01
MO Center= -7.8D-01, 9.4D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.225327 3 C s 155 8.129272 6 C s
39 -7.222388 2 C s 97 -6.617464 4 C s
70 -5.495769 3 C py 369 4.886210 12 C s
40 -4.297213 2 C px 342 -4.237731 11 C py
189 -3.714977 7 C px 128 3.637304 5 C py
Vector 195 Occ=0.000000D+00 E= 9.432409D-01
MO Center= -1.0D-01, -9.6D-01, -3.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.556108 9 C s 184 -9.978714 7 C s
315 -8.873480 10 C s 340 7.648150 11 C s
311 -5.048429 10 C s 284 5.019577 9 C py
130 4.920280 5 C s 186 4.881346 7 C py
313 -4.901989 10 C py 72 -4.801565 3 C s
Vector 196 Occ=0.000000D+00 E= 9.567481D-01
MO Center= -8.3D-01, -3.1D-03, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.400647 8 Br pz 42 1.150868 2 C pz
372 -1.056981 12 C pz 272 -0.981297 8 Br fzzz
270 -0.929515 8 Br fyyz 71 -0.842585 3 C pz
285 -0.795588 9 C pz 216 0.741865 8 Br pz
225 0.713637 8 Br pz 327 0.696124 10 C dxz
Vector 197 Occ=0.000000D+00 E= 9.656535D-01
MO Center= 5.4D-01, 5.5D-01, -1.7D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.199934 5 C py 155 7.337785 6 C s
156 5.815212 6 C px 157 5.273459 6 C py
98 -5.214527 4 C px 14 -5.102856 1 O s
370 5.002349 12 C px 218 -4.236974 8 Br py
185 -4.045852 7 C px 39 3.836728 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804574D-01
MO Center= -6.3D-01, 8.1D-02, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.303488 7 C s 282 -7.458927 9 C s
40 6.667962 2 C px 14 6.147996 1 O s
157 5.822370 6 C py 210 -5.504547 8 Br s
371 -5.183473 12 C py 340 -5.010336 11 C s
185 -4.813261 7 C px 44 4.698603 2 C px
Vector 199 Occ=0.000000D+00 E= 9.845760D-01
MO Center= 2.1D+00, -8.2D-01, 3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.863336 8 Br pz 272 -5.496946 8 Br fzzz
216 5.205148 8 Br pz 270 -5.197838 8 Br fyyz
225 5.118212 8 Br pz 265 -4.313407 8 Br fxxz
255 -2.871966 8 Br fxxz 260 -2.845775 8 Br fyyz
262 -2.839575 8 Br fzzz 191 -2.767617 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.879684D-01
MO Center= -4.3D-01, 1.1D-01, -4.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.385731 6 C pz 187 1.377221 7 C pz
265 -1.321175 8 Br fxxz 191 -1.182407 7 C pz
372 -1.182287 12 C pz 343 1.024342 11 C pz
376 -1.014094 12 C pz 285 -0.853717 9 C pz
171 -0.828229 6 C dxz 428 0.727736 16 H pz
Vector 201 Occ=0.000000D+00 E= 1.003333D+00
MO Center= -9.3D-01, 2.2D-01, -5.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.671896 11 C s 371 11.111147 12 C py
68 9.025662 3 C s 315 -8.775615 10 C s
369 -8.392789 12 C s 370 7.730377 12 C px
186 -7.565595 7 C py 342 7.552736 11 C py
39 -7.165130 2 C s 40 -6.193242 2 C px
Vector 202 Occ=0.000000D+00 E= 1.011000D+00
MO Center= -2.8D-01, -3.6D-01, -3.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.225123 6 C s 97 -10.371475 4 C s
184 -9.029726 7 C s 39 -7.311347 2 C s
189 7.121583 7 C px 186 -6.652031 7 C py
283 -6.432324 9 C px 156 5.732540 6 C px
128 5.522634 5 C py 369 4.574480 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026506D+00
MO Center= -8.0D-01, 3.1D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.729610 2 C s 68 -14.606000 3 C s
311 14.415326 10 C s 282 -13.205405 9 C s
97 12.943868 4 C s 184 11.640558 7 C s
369 -11.537359 12 C s 126 -10.542727 5 C s
340 -10.468483 11 C s 185 -8.255230 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032544D+00
MO Center= -9.9D-01, -4.8D-01, -5.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.672326 10 C pz 162 1.613725 6 C pz
343 1.587755 11 C pz 376 -1.206365 12 C pz
71 -1.011896 3 C pz 329 -0.947323 10 C dyz
42 0.934274 2 C pz 358 -0.878828 11 C dyz
267 0.862931 8 Br fxyz 158 -0.760971 6 C pz
Vector 205 Occ=0.000000D+00 E= 1.044980D+00
MO Center= -4.0D-01, 1.9D+00, -3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.003103 4 C pz 129 -1.617537 5 C pz
71 -1.494806 3 C pz 144 -0.879222 5 C dyz
104 -0.868348 4 C pz 408 0.789017 14 H pz
86 -0.739218 3 C dyz 115 -0.695679 4 C dyz
428 0.688756 16 H pz 265 -0.682061 8 Br fxxz
Vector 206 Occ=0.000000D+00 E= 1.062808D+00
MO Center= -3.2D+00, 1.1D+00, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.751741 7 C s 282 -9.088649 9 C s
369 8.969273 12 C s 340 -8.625957 11 C s
14 -7.383782 1 O s 311 6.753723 10 C s
44 -6.614060 2 C px 155 -4.583658 6 C s
39 4.284109 2 C s 315 4.081813 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078904D+00
MO Center= -8.8D-01, -1.6D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.919772 6 C pz 187 -2.791790 7 C pz
285 2.079446 9 C pz 372 -2.087344 12 C pz
129 -1.755491 5 C pz 343 1.524551 11 C pz
314 -1.468721 10 C pz 265 1.298742 8 Br fxxz
46 1.222289 2 C pz 210 -1.188085 8 Br s
Vector 208 Occ=0.000000D+00 E= 1.081971D+00
MO Center= 1.6D+00, -2.0D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 20.446319 8 Br s 189 -15.422731 7 C px
369 -14.269558 12 C s 311 -9.831262 10 C s
156 -8.227336 6 C px 282 7.515593 9 C s
370 -7.323645 12 C px 188 -7.201907 7 C s
223 -6.897475 8 Br px 155 6.590864 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087850D+00
MO Center= -6.9D-01, 5.6D-01, -4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.993363 12 C dyz 173 0.979062 6 C dyz
129 -0.925152 5 C pz 343 0.892087 11 C pz
100 0.860616 4 C pz 418 -0.842296 15 H pz
372 -0.785639 12 C pz 158 0.712450 6 C pz
115 0.660827 4 C dyz 327 0.616940 10 C dxz
Vector 210 Occ=0.000000D+00 E= 1.095696D+00
MO Center= 3.9D-01, -2.7D-03, -8.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.661207 3 C s 155 -12.680385 6 C s
210 -12.072456 8 Br s 97 -11.289322 4 C s
370 8.641996 12 C px 39 -7.696197 2 C s
223 7.494339 8 Br px 126 7.231920 5 C s
184 7.013379 7 C s 41 -6.731090 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112413D+00
MO Center= -8.0D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.268408 2 C pz 265 -1.235050 8 Br fxxz
267 -1.083032 8 Br fxyz 298 1.076182 9 C dxz
42 1.035970 2 C pz 55 1.033931 2 C dxz
376 -0.974124 12 C pz 285 -0.914355 9 C pz
314 0.869886 10 C pz 202 -0.852840 7 C dyz
Vector 212 Occ=0.000000D+00 E= 1.122187D+00
MO Center= -5.6D-01, 5.9D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.254050 12 C s 39 -8.758178 2 C s
156 8.498724 6 C px 340 -7.852184 11 C s
184 -6.801207 7 C s 97 -5.997094 4 C s
186 -5.352788 7 C py 223 -4.099734 8 Br px
341 -4.092352 11 C px 128 4.023081 5 C py
Vector 213 Occ=0.000000D+00 E= 1.129011D+00
MO Center= -8.7D-01, 6.3D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.069779 2 C s 155 9.649081 6 C s
184 -9.695635 7 C s 68 -9.590110 3 C s
370 8.971705 12 C px 186 -8.652200 7 C py
371 -8.419918 12 C py 156 8.200416 6 C px
369 -7.938763 12 C s 10 -7.310282 1 O s
Vector 214 Occ=0.000000D+00 E= 1.133210D+00
MO Center= -2.9D-01, 8.4D-01, -7.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.397613 5 C s 97 -23.458027 4 C s
68 23.233946 3 C s 155 -20.423744 6 C s
127 -13.351380 5 C px 99 10.915593 4 C py
157 -9.297360 6 C py 41 -9.017312 2 C py
70 -7.640564 3 C py 184 -6.283758 7 C s
Vector 215 Occ=0.000000D+00 E= 1.138911D+00
MO Center= -2.7D+00, 9.9D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.704655 2 C pz 376 -2.665937 12 C pz
13 1.950018 1 O pz 372 1.887057 12 C pz
158 -1.781797 6 C pz 17 -1.384384 1 O pz
187 1.227541 7 C pz 42 -1.167638 2 C pz
75 -1.098800 3 C pz 126 -1.082876 5 C s
Vector 216 Occ=0.000000D+00 E= 1.143135D+00
MO Center= -8.2D-01, 1.8D-02, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.394049 11 C s 155 -15.268324 6 C s
282 14.034089 9 C s 311 -10.682058 10 C s
97 -10.591609 4 C s 370 10.516185 12 C px
371 8.024619 12 C py 126 7.683169 5 C s
184 -7.286542 7 C s 156 7.137455 6 C px
Vector 217 Occ=0.000000D+00 E= 1.155833D+00
MO Center= -9.7D-01, -6.4D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.129291 2 C s 282 -10.365199 9 C s
210 7.460958 8 Br s 315 6.401851 10 C s
126 -6.229785 5 C s 370 6.258232 12 C px
41 -5.932474 2 C py 97 5.848194 4 C s
371 -5.584397 12 C py 223 -5.289477 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159212D+00
MO Center= -3.3D-01, -3.7D-01, -4.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.871667 8 Br fxxz 219 -1.633895 8 Br pz
187 -1.426381 7 C pz 162 -1.132995 6 C pz
356 -1.125589 11 C dxz 376 1.110197 12 C pz
200 -0.928463 7 C dxz 158 0.900945 6 C pz
216 -0.861697 8 Br pz 249 -0.845925 8 Br dxz
Vector 219 Occ=0.000000D+00 E= 1.165675D+00
MO Center= -5.8D-01, 7.1D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.749155 4 C s 39 10.884340 2 C s
184 -8.177943 7 C s 370 7.429740 12 C px
369 -6.855823 12 C s 282 6.595927 9 C s
156 5.942906 6 C px 315 -4.991608 10 C s
41 -4.816301 2 C py 371 -4.816127 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171745D+00
MO Center= -7.4D-01, -6.6D-03, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.681172 12 C s 126 15.078298 5 C s
340 -12.571467 11 C s 155 -12.181164 6 C s
184 10.737919 7 C s 282 -7.005112 9 C s
39 -5.489277 2 C s 342 -5.107008 11 C py
127 -5.055831 5 C px 97 -4.703028 4 C s
Vector 221 Occ=0.000000D+00 E= 1.176137D+00
MO Center= -6.9D-01, -5.4D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.769267 10 C s 340 -19.736736 11 C s
282 -17.132852 9 C s 126 16.047536 5 C s
369 14.491886 12 C s 97 -12.138017 4 C s
313 11.485406 10 C py 155 -11.313254 6 C s
184 10.843846 7 C s 39 -10.088806 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203777D+00
MO Center= -4.9D-01, -1.8D-02, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.184948 9 C s 311 -17.046883 10 C s
340 13.997332 11 C s 369 -10.973073 12 C s
39 10.578409 2 C s 184 -9.556903 7 C s
186 8.096782 7 C py 155 7.608102 6 C s
189 -7.378633 7 C px 160 6.752306 6 C px
Vector 223 Occ=0.000000D+00 E= 1.209977D+00
MO Center= -4.4D-01, 6.7D-01, -3.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.640705 12 C s 155 -16.799936 6 C s
126 -12.982063 5 C s 156 12.705748 6 C px
340 -10.869068 11 C s 370 10.704710 12 C px
39 10.251097 2 C s 282 -10.027404 9 C s
311 9.492654 10 C s 371 -9.100998 12 C py
Vector 224 Occ=0.000000D+00 E= 1.217963D+00
MO Center= -9.1D-01, 4.9D-01, -1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.695378 2 C s 370 2.289563 12 C px
155 -2.110012 6 C s 41 -1.975009 2 C py
57 -1.663299 2 C dyz 68 1.528306 3 C s
144 -1.458487 5 C dyz 202 -1.460284 7 C dyz
340 1.464092 11 C s 358 -1.235051 11 C dyz
Vector 225 Occ=0.000000D+00 E= 1.220044D+00
MO Center= -1.4D+00, 1.1D+00, -9.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.099001 6 C s 39 15.668308 2 C s
370 14.132222 12 C px 41 -12.551063 2 C py
68 11.673930 3 C s 340 8.205802 11 C s
14 -5.906517 1 O s 369 -5.495059 12 C s
69 -4.732670 3 C px 44 -4.598064 2 C px
Vector 226 Occ=0.000000D+00 E= 1.229038D+00
MO Center= 4.7D-02, 2.1D-01, -2.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.444871 12 C s 282 19.310606 9 C s
186 15.785791 7 C py 184 14.116419 7 C s
156 -13.483050 6 C px 189 11.242152 7 C px
157 10.620146 6 C py 39 9.244311 2 C s
97 -8.057262 4 C s 311 -7.207883 10 C s
Vector 227 Occ=0.000000D+00 E= 1.245048D+00
MO Center= -5.1D-01, -1.2D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.206546 5 C s 97 -10.451514 4 C s
156 -9.883787 6 C px 369 -9.698705 12 C s
370 -9.161213 12 C px 155 8.165480 6 C s
68 7.109180 3 C s 184 5.926518 7 C s
40 -4.839285 2 C px 185 4.643195 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249684D+00
MO Center= -6.5D-01, 4.9D-01, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.557775 4 C s 369 -25.858777 12 C s
68 -23.621911 3 C s 39 21.096919 2 C s
157 20.220951 6 C py 371 -19.752511 12 C py
184 18.249370 7 C s 126 -16.651108 5 C s
186 14.951669 7 C py 40 14.138366 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266359D+00
MO Center= -1.0D+00, 1.1D+00, -5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.205928 9 C s 311 -1.904162 10 C s
369 -1.590074 12 C s 142 -1.567961 5 C dxz
184 -1.394274 7 C s 157 -1.377332 6 C py
340 1.367612 11 C s 84 -1.359953 3 C dxz
185 1.345586 7 C px 155 1.321522 6 C s
Vector 230 Occ=0.000000D+00 E= 1.268996D+00
MO Center= -7.2D-01, 2.1D-01, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.088742 9 C s 311 -25.735797 10 C s
369 -24.953047 12 C s 155 19.971022 6 C s
185 18.283818 7 C px 184 -18.184420 7 C s
340 17.708761 11 C s 157 -17.169794 6 C py
156 -15.728289 6 C px 370 -14.687287 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275652D+00
MO Center= -1.0D+00, 4.7D-01, -5.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.381935 6 C s 68 -19.732201 3 C s
369 -19.744473 12 C s 126 -18.534167 5 C s
39 15.298715 2 C s 40 14.371365 2 C px
97 14.273627 4 C s 370 -11.568970 12 C px
371 -10.921886 12 C py 156 -9.877261 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288350D+00
MO Center= -1.0D+00, -2.6D-01, -6.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 38.118582 7 C s 340 -36.885812 11 C s
157 25.365753 6 C py 371 -21.341730 12 C py
126 -19.948041 5 C s 311 19.874733 10 C s
282 -17.609595 9 C s 185 -16.377580 7 C px
39 15.054863 2 C s 155 -13.880378 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300864D+00
MO Center= -8.3D-01, 1.0D-01, -5.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.943862 9 C dxz 84 -1.574691 3 C dxz
387 1.580433 12 C dyz 327 1.525016 10 C dxz
113 -1.332400 4 C dxz 173 -1.062249 6 C dyz
202 0.662264 7 C dyz 385 0.582443 12 C dxz
42 -0.526082 2 C pz 57 -0.510635 2 C dyz
Vector 234 Occ=0.000000D+00 E= 1.308051D+00
MO Center= -7.1D-01, 7.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.750465 7 C s 155 -14.399179 6 C s
39 -12.667969 2 C s 157 11.891354 6 C py
97 10.863969 4 C s 185 -10.476451 7 C px
369 7.429252 12 C s 98 -7.275100 4 C px
315 7.205500 10 C s 69 -6.404206 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311046D+00
MO Center= -2.4D-01, -3.7D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.683813 12 C s 126 7.924088 5 C s
342 -7.209974 11 C py 311 -7.169188 10 C s
97 -5.595235 4 C s 312 5.177202 10 C px
340 -4.274569 11 C s 39 -3.843858 2 C s
68 -3.701808 3 C s 130 -3.617914 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321604D+00
MO Center= -6.1D-01, 3.2D-01, -4.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.687175 3 C dyz 329 -1.593814 10 C dyz
376 -1.468835 12 C pz 265 1.454131 8 Br fxxz
171 1.278726 6 C dxz 162 1.135738 6 C pz
115 -1.089828 4 C dyz 327 1.082091 10 C dxz
358 -0.993016 11 C dyz 57 0.916293 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326261D+00
MO Center= -9.1D-01, 8.7D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.863054 6 C s 39 -9.485172 2 C s
68 9.387906 3 C s 315 -7.470416 10 C s
101 6.159070 4 C s 369 6.059186 12 C s
40 -5.507214 2 C px 126 -5.508051 5 C s
344 -5.087606 11 C s 184 4.614353 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341727D+00
MO Center= -7.0D-01, -3.5D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.161591 7 C s 311 12.377148 10 C s
126 -11.998170 5 C s 282 -10.719897 9 C s
157 10.152508 6 C py 315 -9.106661 10 C s
156 -8.106062 6 C px 283 8.045996 9 C px
130 7.714053 5 C s 41 7.371564 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353789D+00
MO Center= -1.7D-01, 4.1D-01, -2.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.374935 5 C py 156 10.292458 6 C px
126 -6.493968 5 C s 185 -5.862462 7 C px
98 -5.808089 4 C px 39 -5.451633 2 C s
97 -5.367106 4 C s 184 4.852139 7 C s
68 4.393593 3 C s 70 -4.111486 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360246D+00
MO Center= -7.3D-01, 1.3D-01, -4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.783817 7 C dyz 162 1.729074 6 C pz
358 1.661307 11 C dyz 385 1.581220 12 C dxz
144 -1.399688 5 C dyz 113 1.358692 4 C dxz
327 -1.180401 10 C dxz 158 -1.050039 6 C pz
267 1.051789 8 Br fxyz 191 -0.985470 7 C pz
Vector 241 Occ=0.000000D+00 E= 1.372223D+00
MO Center= -4.3D-01, 3.1D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 28.014507 6 C s 97 16.019985 4 C s
126 -14.277549 5 C s 369 -13.775388 12 C s
311 -13.008098 10 C s 186 -11.920634 7 C py
68 -8.249774 3 C s 283 -8.272807 9 C px
315 7.380514 10 C s 185 5.995046 7 C px
Vector 242 Occ=0.000000D+00 E= 1.377942D+00
MO Center= -5.8D-01, 5.1D-01, -3.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.742342 3 C s 39 19.801796 2 C s
126 -19.302479 5 C s 155 17.451675 6 C s
340 -12.606660 11 C s 371 -11.944868 12 C py
156 11.548780 6 C px 40 11.159595 2 C px
97 10.920672 4 C s 311 8.257947 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389986D+00
MO Center= -4.8D-01, 9.7D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.059783 10 C s 312 7.460177 10 C px
342 -6.797605 11 C py 340 -6.672214 11 C s
283 6.627794 9 C px 128 6.128797 5 C py
184 -5.815964 7 C s 69 -5.715519 3 C px
98 -5.531502 4 C px 282 -5.130546 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396793D+00
MO Center= -8.9D-01, -2.7D-01, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.400965 4 C s 68 -14.078352 3 C s
126 -8.637640 5 C s 282 6.746966 9 C s
39 5.496656 2 C s 40 5.518747 2 C px
99 -5.427564 4 C py 371 -4.781831 12 C py
70 4.210903 3 C py 127 4.049060 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404321D+00
MO Center= -1.4D-01, -6.0D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.398112 12 C px 342 14.773051 11 C py
312 -12.879094 10 C px 283 -11.434683 9 C px
126 10.665550 5 C s 155 -9.377156 6 C s
186 -8.231903 7 C py 156 8.066027 6 C px
157 -7.212834 6 C py 189 -7.231036 7 C px
Vector 246 Occ=0.000000D+00 E= 1.426045D+00
MO Center= -9.5D-01, 4.8D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.744278 6 C s 184 -16.761274 7 C s
369 -11.206751 12 C s 126 8.622869 5 C s
39 -8.306926 2 C s 185 7.864031 7 C px
157 -7.521476 6 C py 340 -7.239771 11 C s
311 6.494423 10 C s 98 -5.980955 4 C px
Vector 247 Occ=0.000000D+00 E= 1.436996D+00
MO Center= -7.7D-01, -1.2D-02, -5.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.378060 8 Br fxxz 200 2.252170 7 C dxz
356 -1.837050 11 C dxz 387 -1.674042 12 C dyz
86 1.254665 3 C dyz 300 1.094674 9 C dyz
42 1.062646 2 C pz 55 1.019370 2 C dxz
219 0.992326 8 Br pz 115 -0.957626 4 C dyz
Vector 248 Occ=0.000000D+00 E= 1.450937D+00
MO Center= -1.1D+00, 8.9D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.058159 4 C s 282 -8.667442 9 C s
40 -6.738382 2 C px 369 6.093943 12 C s
10 -5.651842 1 O s 370 5.530778 12 C px
340 5.289474 11 C s 14 -4.159674 1 O s
155 -4.078652 6 C s 312 4.089702 10 C px
Vector 249 Occ=0.000000D+00 E= 1.456038D+00
MO Center= -1.7D+00, 5.3D-01, -8.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.493089 3 C s 340 -9.804788 11 C s
39 -7.928073 2 C s 155 6.892807 6 C s
184 -4.516182 7 C s 189 3.645766 7 C px
14 3.594633 1 O s 313 3.502665 10 C py
287 -3.310300 9 C px 371 -3.240533 12 C py
Vector 250 Occ=0.000000D+00 E= 1.469396D+00
MO Center= -2.0D+00, 2.9D-01, -9.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.961491 12 C s 39 17.440000 2 C s
371 -12.307979 12 C py 184 10.179396 7 C s
41 -8.476235 2 C py 157 7.045400 6 C py
40 6.875767 2 C px 68 -6.581146 3 C s
282 -4.848921 9 C s 69 -4.560314 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479451D+00
MO Center= -8.7D-01, 3.8D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.944572 5 C py 282 -10.698664 9 C s
157 10.602050 6 C py 371 -10.191505 12 C py
41 -9.861457 2 C py 156 9.765381 6 C px
184 9.474296 7 C s 370 8.283270 12 C px
340 8.083778 11 C s 99 6.871011 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482986D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.975336 3 C s 39 -23.024228 2 C s
184 -12.106564 7 C s 97 -11.615274 4 C s
40 -10.772073 2 C px 10 -8.460273 1 O s
282 8.069174 9 C s 70 -6.818101 3 C py
371 6.746727 12 C py 369 6.581453 12 C s
Vector 253 Occ=0.000000D+00 E= 1.492700D+00
MO Center= -8.0D-01, 5.6D-01, -5.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.327638 4 C dyz 300 1.977416 9 C dyz
86 -1.961783 3 C dyz 329 -1.649434 10 C dyz
202 1.390152 7 C dyz 57 -1.371484 2 C dyz
142 -1.330650 5 C dxz 358 -1.337164 11 C dyz
144 1.309438 5 C dyz 68 1.090725 3 C s
Vector 254 Occ=0.000000D+00 E= 1.495171D+00
MO Center= -8.1D-01, 1.8D-02, -5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.961065 10 C dyz 356 -1.956406 11 C dxz
142 -1.775856 5 C dxz 113 1.731703 4 C dxz
162 1.734874 6 C pz 376 -1.701493 12 C pz
84 1.456785 3 C dxz 300 -1.430721 9 C dyz
327 1.431906 10 C dxz 115 1.255366 4 C dyz
Vector 255 Occ=0.000000D+00 E= 1.500333D+00
MO Center= -6.4D-01, -9.8D-02, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.613262 7 C s 282 -13.889748 9 C s
157 -9.497149 6 C py 369 -9.254947 12 C s
39 7.438039 2 C s 186 -6.976725 7 C py
284 -6.030428 9 C py 371 6.037719 12 C py
128 -5.931421 5 C py 311 4.949418 10 C s
Vector 256 Occ=0.000000D+00 E= 1.507721D+00
MO Center= -8.7D-01, 2.0D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.216790 6 C s 370 -8.612737 12 C px
282 7.853811 9 C s 340 -6.309890 11 C s
371 -6.070603 12 C py 156 -4.789376 6 C px
342 -4.329890 11 C py 68 4.176130 3 C s
157 4.027946 6 C py 41 3.468421 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534965D+00
MO Center= -4.6D-01, 1.7D+00, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 18.991436 12 C px 156 18.040159 6 C px
184 -14.203125 7 C s 128 12.284484 5 C py
97 -11.861395 4 C s 41 -11.616026 2 C py
340 10.711843 11 C s 369 -9.568282 12 C s
68 9.254520 3 C s 315 -8.398303 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549045D+00
MO Center= -1.3D+00, -9.7D-01, -7.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.765136 6 C s 369 -28.626757 12 C s
39 16.550472 2 C s 370 -14.699904 12 C px
126 -12.795040 5 C s 101 12.291425 4 C s
68 -11.403282 3 C s 156 -11.431170 6 C px
97 11.273206 4 C s 315 -11.245425 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558155D+00
MO Center= -4.4D-01, 1.7D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.154333 6 C px 370 22.744271 12 C px
369 16.419110 12 C s 186 -13.337997 7 C py
342 12.256099 11 C py 126 -10.656124 5 C s
155 -9.782849 6 C s 311 8.657253 10 C s
371 8.288779 12 C py 97 7.223970 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567921D+00
MO Center= -9.0D-01, 5.0D-02, -5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 43.001293 6 C s 369 -40.368814 12 C s
184 -31.649277 7 C s 282 25.207648 9 C s
39 24.883507 2 C s 311 -24.059013 10 C s
340 23.954286 11 C s 126 -22.429310 5 C s
68 -21.874791 3 C s 97 19.411777 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653277D+00
MO Center= -9.9D-01, 7.9D-01, -5.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.418250 10 C s 282 -7.568622 9 C s
369 6.910497 12 C s 340 -5.886903 11 C s
131 4.656014 5 C px 186 -4.557791 7 C py
74 -4.455732 3 C py 341 -4.174567 11 C px
156 3.967305 6 C px 155 -3.821068 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655767D+00
MO Center= -5.0D-01, 2.4D-01, -3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.247035 6 C dyz 200 -2.285417 7 C dxz
387 -2.149172 12 C dyz 265 1.971050 8 Br fxxz
142 1.731094 5 C dxz 144 1.501724 5 C dyz
298 1.470076 9 C dxz 356 -1.445510 11 C dxz
113 -1.271764 4 C dxz 327 1.226162 10 C dxz
Vector 263 Occ=0.000000D+00 E= 1.672046D+00
MO Center= -7.3D-01, 6.7D-01, -4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.249773 11 C s 369 -7.014824 12 C s
126 -5.766761 5 C s 97 5.602901 4 C s
155 5.264764 6 C s 311 -5.246584 10 C s
161 4.443810 6 C py 103 4.079039 4 C py
342 3.766428 11 C py 371 3.772266 12 C py
Vector 264 Occ=0.000000D+00 E= 1.680922D+00
MO Center= -1.3D+00, 4.4D-01, -6.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.734386 4 C s 340 7.373722 11 C s
39 6.127753 2 C s 370 5.641208 12 C px
155 -5.358309 6 C s 185 -4.968528 7 C px
126 -4.940374 5 C s 157 4.360586 6 C py
156 4.181303 6 C px 68 -4.060856 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712788D+00
MO Center= -5.1D-01, -2.6D-01, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.360315 12 C s 39 -5.888950 2 C s
126 -5.500234 5 C s 157 3.555389 6 C py
185 -3.562000 7 C px 287 -3.469769 9 C px
315 -3.479857 10 C s 41 3.302124 2 C py
430 3.256128 17 H s 282 -2.907248 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718480D+00
MO Center= -1.1D+00, 1.5D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.243638 6 C dxz 385 2.820960 12 C dxz
202 -2.671686 7 C dyz 358 2.086662 11 C dyz
298 -1.595613 9 C dxz 327 -1.544446 10 C dxz
144 1.437448 5 C dyz 300 -1.319603 9 C dyz
329 1.182393 10 C dyz 267 -1.153574 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740025D+00
MO Center= -1.2D+00, 7.0D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.595825 6 C s 184 -7.854387 7 C s
311 -7.798537 10 C s 126 -7.038645 5 C s
340 6.648937 11 C s 369 -6.296403 12 C s
97 6.091455 4 C s 209 5.923413 8 Br s
68 -4.808345 3 C s 282 4.818969 9 C s
Vector 268 Occ=0.000000D+00 E= 1.759794D+00
MO Center= 1.6D-01, -1.2D-01, -1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.334390 5 C s 157 -9.271057 6 C py
186 -8.325841 7 C py 189 7.354957 7 C px
97 -6.929016 4 C s 39 -6.616463 2 C s
369 6.648602 12 C s 210 -6.072255 8 Br s
209 -5.964745 8 Br s 371 5.937883 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865256D+00
MO Center= -1.7D+00, 5.8D-01, -7.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.523488 12 C py 156 6.078541 6 C px
68 5.860776 3 C s 186 -5.884620 7 C py
40 -5.625805 2 C px 340 5.624961 11 C s
370 4.780008 12 C px 39 -4.543631 2 C s
369 4.463343 12 C s 157 -4.026094 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904653D+00
MO Center= -2.5D+00, 1.4D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.492065 2 C dyz 385 -1.952384 12 C dxz
28 -1.717960 1 O dyz 84 1.622007 3 C dxz
171 -1.616384 6 C dxz 144 -1.509329 5 C dyz
113 1.327972 4 C dxz 387 1.181680 12 C dyz
86 1.096901 3 C dyz 173 -0.885097 6 C dyz
Vector 271 Occ=0.000000D+00 E= 1.916211D+00
MO Center= 2.4D-01, 1.3D+00, -5.1D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.650479 8 Br s 241 -8.318389 8 Br dxx
210 7.108282 8 Br s 208 -6.986602 8 Br s
126 6.444858 5 C s 246 -6.317150 8 Br dzz
244 -5.932189 8 Br dyy 157 -4.038567 6 C py
247 -3.920468 8 Br dxx 250 -3.656664 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930359D+00
MO Center= 4.2D-01, -5.6D-01, -1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.084041 8 Br s 126 -11.042286 5 C s
68 -9.604639 3 C s 282 -9.522694 9 C s
155 9.140780 6 C s 97 8.944569 4 C s
371 -8.627163 12 C py 157 8.413970 6 C py
340 -8.090052 11 C s 39 8.030454 2 C s
Vector 273 Occ=0.000000D+00 E= 1.942990D+00
MO Center= -4.1D-01, -1.7D+00, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.327329 8 Br s 210 11.365733 8 Br s
241 -9.798216 8 Br dxx 208 -9.038039 8 Br s
282 8.307466 9 C s 244 -8.233332 8 Br dyy
246 -8.223873 8 Br dzz 189 -5.326687 7 C px
247 -4.958990 8 Br dxx 312 -4.969960 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970291D+00
MO Center= 7.8D-01, -1.4D-01, 4.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.145126 8 Br s 210 15.334198 8 Br s
208 -13.956242 8 Br s 241 -13.902766 8 Br dxx
244 -12.968013 8 Br dyy 246 -12.397702 8 Br dzz
156 -9.427966 6 C px 282 8.590724 9 C s
252 -7.559229 8 Br dzz 340 7.531850 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990463D+00
MO Center= 2.2D+00, -8.3D-01, 5.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -2.481400 8 Br dyz 239 2.441240 8 Br dyz
257 -2.365914 8 Br fxyz 267 1.710638 8 Br fxyz
251 1.100548 8 Br dyz 233 -0.706147 8 Br dyz
162 0.652610 6 C pz 133 -0.563479 5 C pz
376 -0.476938 12 C pz 55 0.440902 2 C dxz
Vector 276 Occ=0.000000D+00 E= 1.991206D+00
MO Center= -2.8D-01, 1.8D+00, -2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.207673 4 C s 126 -9.883138 5 C s
68 -9.597098 3 C s 157 7.276780 6 C py
39 6.183505 2 C s 69 -5.954151 3 C px
112 -5.637408 4 C dxy 371 -5.435344 12 C py
83 -5.048354 3 C dxy 127 4.958825 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014559D+00
MO Center= -1.8D+00, 9.3D-01, -7.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.529433 2 C dxz 26 1.810039 1 O dxz
257 -1.716885 8 Br fxyz 311 -1.486439 10 C s
387 -1.433460 12 C dyz 340 1.410164 11 C s
209 -1.293475 8 Br s 267 1.268002 8 Br fxyz
86 1.181347 3 C dyz 282 1.165420 9 C s
Vector 278 Occ=0.000000D+00 E= 2.016800D+00
MO Center= -8.9D-01, -1.5D+00, -6.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.153872 10 C s 340 -11.219879 11 C s
209 11.117122 8 Br s 282 -9.346134 9 C s
184 6.552839 7 C s 369 6.395325 12 C s
157 5.467096 6 C py 283 5.424309 9 C px
185 -5.375244 7 C px 371 -5.398438 12 C py
Vector 279 Occ=0.000000D+00 E= 2.038283D+00
MO Center= 2.4D+00, -8.9D-01, 5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.247130 8 Br fyyz 270 -2.151541 8 Br fyyz
262 -1.190849 8 Br fzzz 257 0.978904 8 Br fxyz
272 0.896715 8 Br fzzz 267 -0.620595 8 Br fxyz
255 0.492687 8 Br fxxz 265 -0.472688 8 Br fxxz
144 -0.391274 5 C dyz 385 -0.389878 12 C dxz
Vector 280 Occ=0.000000D+00 E= 2.065189D+00
MO Center= 2.7D-01, 7.1D-02, -1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.449591 8 Br s 210 4.468333 8 Br s
241 -3.731677 8 Br dxx 246 -3.688179 8 Br dzz
370 -3.690359 12 C px 340 -3.566052 11 C s
208 -3.494643 8 Br s 315 3.424544 10 C s
188 -3.174120 7 C s 244 -2.486890 8 Br dyy
Vector 281 Occ=0.000000D+00 E= 2.068601D+00
MO Center= 1.9D+00, -6.0D-01, 4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.149726 8 Br fxyz 267 -2.896662 8 Br fxyz
243 -1.631429 8 Br dxz 219 1.455024 8 Br pz
255 -1.389782 8 Br fxxz 237 1.334897 8 Br dxz
162 -1.070818 6 C pz 191 0.892492 7 C pz
55 0.886415 2 C dxz 245 -0.862142 8 Br dyz
Vector 282 Occ=0.000000D+00 E= 2.074897D+00
MO Center= 2.0D+00, -9.4D-01, 4.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.668391 8 Br pz 243 -2.623069 8 Br dxz
255 -2.242919 8 Br fxxz 257 -2.179468 8 Br fxyz
237 2.164469 8 Br dxz 216 1.530384 8 Br pz
270 -1.486678 8 Br fyyz 267 1.438604 8 Br fxyz
265 1.115560 8 Br fxxz 191 1.038921 7 C pz
Vector 283 Occ=0.000000D+00 E= 2.084071D+00
MO Center= 1.5D+00, -9.4D-01, 2.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.935245 8 Br s 210 6.856201 8 Br s
244 -6.301863 8 Br dyy 208 -6.005481 8 Br s
282 5.895463 9 C s 184 -5.203880 7 C s
241 -5.050342 8 Br dxx 246 -4.916217 8 Br dzz
311 -4.877503 10 C s 340 4.317252 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107235D+00
MO Center= 7.6D-01, -3.1D-01, 1.6D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.907932 8 Br s 210 12.216841 8 Br s
369 -10.472887 12 C s 246 -9.726247 8 Br dzz
208 -9.545523 8 Br s 244 -8.500464 8 Br dyy
156 -8.241175 6 C px 241 -7.194116 8 Br dxx
370 -6.300492 12 C px 250 -5.588787 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.115995D+00
MO Center= 2.4D+00, -8.7D-01, 5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.908695 8 Br fxxz 265 -2.461177 8 Br fxxz
243 -1.658432 8 Br dxz 260 -1.416786 8 Br fyyz
249 1.347124 8 Br dxz 237 1.217482 8 Br dxz
219 1.154920 8 Br pz 376 -1.041580 12 C pz
262 -0.990572 8 Br fzzz 173 0.911548 6 C dyz
Vector 286 Occ=0.000000D+00 E= 2.125082D+00
MO Center= 1.4D+00, -7.0D-02, 2.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.417154 7 C px 155 4.505693 6 C s
169 3.032975 6 C dxx 141 2.782773 5 C dxy
383 -2.773384 12 C dxx 209 2.621432 8 Br s
157 -2.560114 6 C py 186 -2.481878 7 C py
315 -2.413093 10 C s 184 -2.377288 7 C s
Vector 287 Occ=0.000000D+00 E= 2.146436D+00
MO Center= 9.6D-01, -4.4D-01, 7.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.075433 8 Br s 155 6.969768 6 C s
186 -6.750430 7 C py 184 -6.531797 7 C s
218 5.324513 8 Br py 157 -5.149861 6 C py
210 4.898096 8 Br s 156 3.483928 6 C px
283 -3.423455 9 C px 93 -3.357368 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180511D+00
MO Center= -5.2D-01, 1.4D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.550505 12 C dyy 97 -4.199412 4 C s
40 -3.958947 2 C px 68 3.947246 3 C s
282 -3.652361 9 C s 126 3.581980 5 C s
430 -3.294799 17 H s 297 -3.171879 9 C dxy
209 3.098426 8 Br s 315 -3.033761 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217817D+00
MO Center= 1.4D+00, -1.5D-01, 2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.369078 8 Br s 155 -9.059540 6 C s
186 7.535445 7 C py 340 6.529466 11 C s
282 6.120727 9 C s 218 -5.921533 8 Br py
210 5.592256 8 Br s 189 -5.187916 7 C px
156 -4.254320 6 C px 311 -3.581703 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249469D+00
MO Center= -7.8D-01, 6.4D-01, -4.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.553014 8 Br s 140 8.052910 5 C dxx
420 -7.122915 16 H s 122 6.421477 5 C s
114 -5.763539 4 C dyy 410 5.280238 15 H s
93 -5.045014 4 C s 210 4.751648 8 Br s
126 -4.425380 5 C s 172 -4.410997 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254958D+00
MO Center= 1.0D+00, -1.4D-01, 1.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.676092 8 Br s 210 7.395054 8 Br s
155 -6.544891 6 C s 244 -5.003670 8 Br dyy
208 -4.916206 8 Br s 400 -4.787449 14 H s
223 -4.746408 8 Br px 246 -4.661258 8 Br dzz
268 4.249915 8 Br fxzz 241 -4.075854 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.295077D+00
MO Center= -4.2D-01, -1.8D-01, -3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.579968 10 C dyy 209 7.503159 8 Br s
440 -7.540304 18 H s 307 7.158075 10 C s
354 -6.523992 11 C dxx 410 -5.590513 15 H s
450 5.543703 19 H s 336 -5.322016 11 C s
400 5.335554 14 H s 114 5.041693 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339279D+00
MO Center= 2.5D+00, -9.2D-01, 5.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.582767 8 Br pz 216 15.226524 8 Br pz
222 -8.924566 8 Br pz 265 -8.665198 8 Br fxxz
270 -8.654614 8 Br fyyz 272 -8.655257 8 Br fzzz
255 -7.522690 8 Br fxxz 260 -7.489382 8 Br fyyz
262 -7.486427 8 Br fzzz 225 4.696625 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344946D+00
MO Center= -1.3D-01, -1.8D-01, -2.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.281989 8 Br s 210 10.436623 8 Br s
184 -8.818615 7 C s 223 -6.514136 8 Br px
39 -6.137799 2 C s 450 -6.160357 19 H s
217 -5.934453 8 Br px 354 5.901867 11 C dxx
189 -5.567258 7 C px 384 5.056376 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368232D+00
MO Center= -1.6D+00, 6.0D-01, -7.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.291384 1 O s 184 -6.985125 7 C s
390 -6.919511 13 H s 155 6.821552 6 C s
218 5.859334 8 Br py 140 5.220238 5 C dxx
420 -5.231836 16 H s 12 4.581595 1 O py
410 4.430173 15 H s 170 4.398450 6 C dxy
Vector 296 Occ=0.000000D+00 E= 2.407342D+00
MO Center= -2.0D-01, 2.2D-01, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.027457 8 Br s 184 -7.101543 7 C s
10 -7.050134 1 O s 210 6.216398 8 Br s
218 5.909703 8 Br py 223 -5.080170 8 Br px
217 -4.187892 8 Br px 390 3.786111 13 H s
384 3.710309 12 C dxy 254 -3.590013 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438290D+00
MO Center= -2.2D+00, 7.7D-01, -9.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.514322 8 Br s 10 -10.417387 1 O s
39 -8.036827 2 C s 53 7.716573 2 C dxx
354 7.680979 11 C dxx 369 7.058167 12 C s
450 -6.949020 19 H s 440 6.870541 18 H s
68 6.827762 3 C s 311 6.256193 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484479D+00
MO Center= 1.0D-01, 4.7D-01, -1.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.222493 5 C s 97 -9.178127 4 C s
282 -7.968288 9 C s 140 -7.835995 5 C dxx
410 -7.579473 15 H s 209 7.376413 8 Br s
420 7.351320 16 H s 112 6.736905 4 C dxy
114 6.197374 4 C dyy 186 -5.782488 7 C py
Vector 299 Occ=0.000000D+00 E= 2.495893D+00
MO Center= 4.7D-01, -1.3D-01, -7.6D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.463576 8 Br s 210 8.908417 8 Br s
185 -7.891770 7 C px 246 -5.788880 8 Br dzz
244 -5.689189 8 Br dyy 184 -5.643639 7 C s
217 -5.585117 8 Br px 208 -5.326984 8 Br s
170 5.295815 6 C dxy 189 -5.020167 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541418D+00
MO Center= 1.1D+00, -4.7D-01, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.855517 8 Br py 215 11.943213 8 Br py
264 -7.872790 8 Br fxxy 184 7.273365 7 C s
221 -7.088541 8 Br py 269 -7.073539 8 Br fyyy
271 -6.993186 8 Br fyzz 311 7.027050 10 C s
210 -6.687196 8 Br s 209 -6.651237 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562483D+00
MO Center= -1.5D+00, 9.9D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.756663 8 Br py 68 8.580996 3 C s
97 -8.340657 4 C s 215 7.299413 8 Br py
189 6.544600 7 C px 83 6.025810 3 C dxy
209 -5.958542 8 Br s 54 5.633418 2 C dxy
112 5.638335 4 C dxy 160 -5.644291 6 C px
Vector 302 Occ=0.000000D+00 E= 2.612965D+00
MO Center= -3.1D-01, 7.2D-02, -3.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.666504 8 Br s 217 9.349777 8 Br px
170 9.166066 6 C dxy 184 9.209537 7 C s
209 -8.978256 8 Br s 384 8.926624 12 C dxy
189 7.209049 7 C px 223 6.282174 8 Br px
155 -5.388166 6 C s 214 5.408158 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.632153D+00
MO Center= -7.9D-01, 6.4D-01, -4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.388220 8 Br pz 216 1.377709 8 Br pz
265 -1.033375 8 Br fxxz 272 -0.899673 8 Br fzzz
270 -0.893105 8 Br fyyz 222 -0.853521 8 Br pz
225 0.713221 8 Br pz 255 -0.653454 8 Br fxxz
262 -0.642588 8 Br fzzz 154 0.637715 6 C pz
Vector 304 Occ=0.000000D+00 E= 2.649375D+00
MO Center= -8.2D-01, -1.6D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.602581 7 C pz 310 0.591520 10 C pz
219 0.564873 8 Br pz 281 0.556925 9 C pz
38 -0.542452 2 C pz 306 -0.520956 10 C pz
96 -0.506482 4 C pz 179 -0.506915 7 C pz
191 0.507157 7 C pz 339 0.501516 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778867D+00
MO Center= -1.8D+00, 8.5D-01, -8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.932126 8 Br px 209 10.909043 8 Br s
214 6.842191 8 Br px 189 5.268153 7 C px
263 -4.261536 8 Br fxxx 268 -4.156004 8 Br fxzz
210 -4.133956 8 Br s 266 -4.145841 8 Br fxyy
220 -4.029582 8 Br px 39 3.957367 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791664D+00
MO Center= -1.6D+00, 4.0D-01, -8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.037207 8 Br px 376 -1.009095 12 C pz
209 0.980052 8 Br s 67 0.921682 3 C pz
339 -0.864145 11 C pz 162 0.780487 6 C pz
63 -0.683252 3 C pz 335 0.646455 11 C pz
368 -0.606027 12 C pz 214 0.594681 8 Br px
Vector 307 Occ=0.000000D+00 E= 2.807452D+00
MO Center= -6.8D-01, -4.1D-01, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.909728 7 C pz 310 -0.904706 10 C pz
96 -0.763489 4 C pz 306 0.671370 10 C pz
179 -0.665580 7 C pz 339 -0.654390 11 C pz
298 -0.564826 9 C dxz 92 0.558748 4 C pz
187 -0.518013 7 C pz 162 0.509823 6 C pz
Vector 308 Occ=0.000000D+00 E= 2.813791D+00
MO Center= 2.9D-01, 2.6D-02, -4.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.207062 8 Br s 217 17.521080 8 Br px
214 10.036109 8 Br px 208 -6.640788 8 Br s
263 -6.493180 8 Br fxxx 282 6.302151 9 C s
241 -6.258607 8 Br dxx 268 -6.165090 8 Br fxzz
246 -5.971267 8 Br dzz 220 -5.883337 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.819091D+00
MO Center= -4.2D-01, 1.4D+00, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.578257 8 Br s 217 2.214809 8 Br px
214 1.268517 8 Br px 125 0.993143 5 C pz
208 -0.848548 8 Br s 282 0.840285 9 C s
38 -0.828665 2 C pz 263 -0.813540 8 Br fxxx
241 -0.808789 8 Br dxx 268 -0.774897 8 Br fxzz
Vector 310 Occ=0.000000D+00 E= 2.838425D+00
MO Center= -8.4D-01, -5.8D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.099777 9 C pz 162 -0.824108 6 C pz
277 -0.784183 9 C pz 376 0.772597 12 C pz
368 0.766289 12 C pz 267 0.659220 8 Br fxyz
202 0.573675 7 C dyz 364 -0.540903 12 C pz
154 -0.532010 6 C pz 96 0.520175 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841759D+00
MO Center= -7.9D-01, 7.5D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.881116 5 C pz 67 -0.695655 3 C pz
310 0.686385 10 C pz 121 -0.626563 5 C pz
96 -0.582943 4 C pz 339 -0.555456 11 C pz
38 0.552400 2 C pz 63 0.502122 3 C pz
306 -0.490263 10 C pz 46 0.484886 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895342D+00
MO Center= -6.6D-01, 1.8D+00, -3.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.855651 12 C s 156 6.242171 6 C px
370 5.674339 12 C px 217 -5.427217 8 Br px
40 -4.641237 2 C px 155 -4.500968 6 C s
410 4.211783 15 H s 10 -4.132510 1 O s
68 3.916320 3 C s 189 -3.294090 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917295D+00
MO Center= -1.0D+00, -1.1D+00, -6.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.035892 8 Br s 155 -8.639517 6 C s
185 -6.351419 7 C px 39 6.234185 2 C s
217 5.199616 8 Br px 440 -4.978753 18 H s
157 4.654681 6 C py 184 4.577758 7 C s
370 4.055581 12 C px 208 -3.915479 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925403D+00
MO Center= -8.9D-01, 3.0D-01, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.030695 6 C pz 154 0.981732 6 C pz
38 -0.787137 2 C pz 368 0.780282 12 C pz
150 -0.650868 6 C pz 202 -0.608643 7 C dyz
183 -0.605135 7 C pz 281 -0.586244 9 C pz
376 -0.583633 12 C pz 34 0.545227 2 C pz
Vector 315 Occ=0.000000D+00 E= 3.026288D+00
MO Center= -7.2D-01, -5.1D-02, -5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.144202 8 Br s 217 5.081329 8 Br px
184 4.087041 7 C s 156 -3.422321 6 C px
369 -3.267479 12 C s 370 -3.254533 12 C px
214 2.929381 8 Br px 430 -2.842150 17 H s
186 2.625554 7 C py 283 2.603406 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042586D+00
MO Center= -7.9D-01, 5.8D-01, -4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.620620 9 C s 68 4.370986 3 C s
420 -4.124015 16 H s 157 3.726026 6 C py
127 3.649547 5 C px 340 -3.491961 11 C s
126 -3.449951 5 C s 341 -3.421862 11 C px
371 -3.407192 12 C py 450 -3.304456 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049470D+00
MO Center= -9.2D-01, 3.1D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.725710 8 Br fxyz 191 0.717901 7 C pz
162 -0.646678 6 C pz 51 0.627559 2 C dyz
323 0.613649 10 C dyz 379 0.596033 12 C dxz
165 -0.529492 6 C dxz 350 0.514300 11 C dxz
138 0.506778 5 C dyz 202 0.501185 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065523D+00
MO Center= -1.0D+00, -9.9D-01, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.268201 8 Br s 184 4.767494 7 C s
217 3.940542 8 Br px 282 -3.641454 9 C s
214 2.230464 8 Br px 283 2.224984 9 C px
185 -2.165968 7 C px 341 2.079284 11 C px
430 -2.057923 17 H s 284 -1.936347 9 C py
Vector 319 Occ=0.000000D+00 E= 3.079663D+00
MO Center= -3.8D-01, 1.7D+00, -2.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.233737 8 Br s 39 -5.429074 2 C s
370 -4.818353 12 C px 155 4.604024 6 C s
217 3.866325 8 Br px 218 -3.763205 8 Br py
184 3.645481 7 C s 127 3.586909 5 C px
156 -3.361572 6 C px 208 -2.587198 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.082722D+00
MO Center= -8.9D-01, 4.9D-01, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.364766 8 Br s 162 1.138306 6 C pz
376 -1.057129 12 C pz 39 -1.030181 2 C s
370 -0.890876 12 C px 155 0.807475 6 C s
217 0.721748 8 Br px 184 0.713863 7 C s
267 0.641035 8 Br fxyz 191 -0.631060 7 C pz
Vector 321 Occ=0.000000D+00 E= 3.135042D+00
MO Center= -7.7D-01, 1.0D+00, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.121961 6 C pz 368 -0.969728 12 C pz
162 0.894747 6 C pz 158 -0.880968 6 C pz
376 -0.860852 12 C pz 372 0.802996 12 C pz
96 0.757695 4 C pz 67 -0.734618 3 C pz
150 -0.703573 6 C pz 115 -0.648395 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152068D+00
MO Center= -8.2D-01, -2.5D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.962159 7 C pz 339 -0.898698 11 C pz
387 -0.793895 12 C dyz 310 0.786736 10 C pz
329 0.754800 10 C dyz 173 0.737963 6 C dyz
356 -0.727249 11 C dxz 300 -0.689590 9 C dyz
281 -0.683526 9 C pz 38 0.678338 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207052D+00
MO Center= -1.7D+00, 9.2D-01, -8.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.098027 1 O s 68 -3.436702 3 C s
39 3.395398 2 C s 14 -3.019892 1 O s
156 2.830936 6 C px 40 2.335570 2 C px
155 2.267695 6 C s 186 -2.163015 7 C py
27 -1.859420 1 O dyy 29 -1.791951 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.209794D+00
MO Center= -9.4D-01, 2.5D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.813800 10 C dyz 107 -0.671688 4 C dxz
78 0.632648 3 C dxz 138 -0.634406 5 C dyz
294 0.582580 9 C dyz 329 -0.519380 10 C dyz
51 -0.514083 2 C dyz 358 0.481759 11 C dyz
350 0.453140 11 C dxz 202 0.448822 7 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215731D+00
MO Center= -8.0D-01, 2.4D-02, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.840475 10 C dxz 292 0.790867 9 C dxz
109 0.662977 4 C dyz 352 -0.599256 11 C dyz
327 0.536386 10 C dxz 298 -0.533353 9 C dxz
80 0.506021 3 C dyz 196 -0.506353 7 C dyz
368 0.485248 12 C pz 57 0.394230 2 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226101D+00
MO Center= -1.0D+00, 1.5D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.468893 7 C s 155 -4.349530 6 C s
340 4.099407 11 C s 68 4.027302 3 C s
282 3.869643 9 C s 186 3.334044 7 C py
10 -2.354322 1 O s 209 -2.358252 8 Br s
40 -2.278821 2 C px 440 -2.282359 18 H s
Vector 327 Occ=0.000000D+00 E= 3.256299D+00
MO Center= -9.8D-01, -8.9D-02, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.675197 6 C s 157 -4.542797 6 C py
185 3.899295 7 C px 370 -3.778977 12 C px
186 -3.538820 7 C py 184 -3.487992 7 C s
209 -3.464407 8 Br s 39 -3.301650 2 C s
371 2.559561 12 C py 41 2.432107 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297584D+00
MO Center= -8.7D-01, 1.8D+00, -4.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.926291 5 C dxz 86 0.905899 3 C dyz
80 -0.844142 3 C dyz 49 0.801213 2 C dxz
115 -0.719508 4 C dyz 142 -0.664756 5 C dxz
51 0.653027 2 C dyz 109 0.605165 4 C dyz
57 -0.481961 2 C dyz 55 -0.455525 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307426D+00
MO Center= -1.3D+00, 7.0D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.937832 1 O s 369 -5.682441 12 C s
155 5.479098 6 C s 370 -5.142629 12 C px
68 -5.038148 3 C s 156 -4.825543 6 C px
40 3.534698 2 C px 217 -3.396270 8 Br px
184 3.246677 7 C s 210 2.111315 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314827D+00
MO Center= -1.0D+00, -9.6D-02, -6.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.454624 7 C s 126 6.116909 5 C s
39 -5.922596 2 C s 156 -5.387579 6 C px
369 -4.318079 12 C s 370 -4.136110 12 C px
340 -3.930129 11 C s 68 3.046367 3 C s
97 -2.898185 4 C s 10 -2.793626 1 O s
Vector 331 Occ=0.000000D+00 E= 3.317892D+00
MO Center= -7.7D-01, -9.8D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.910661 9 C dyz 300 -0.892572 9 C dyz
350 -0.809997 11 C dxz 356 0.748545 11 C dxz
196 -0.703226 7 C dyz 202 0.632707 7 C dyz
327 -0.602471 10 C dxz 321 0.598137 10 C dxz
184 0.546026 7 C s 165 -0.507920 6 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336072D+00
MO Center= -1.6D+00, 2.8D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.208883 1 O s 282 -3.392610 9 C s
40 3.320140 2 C px 340 -3.247706 11 C s
370 -3.144523 12 C px 410 -2.928463 15 H s
97 2.577630 4 C s 384 -2.568714 12 C dxy
170 -2.298135 6 C dxy 156 -1.914560 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356157D+00
MO Center= -1.0D+00, 1.0D-02, -6.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.810447 11 C dyz 196 -0.673371 7 C dyz
292 0.649525 9 C dxz 49 -0.609530 2 C dxz
381 -0.596793 12 C dyz 51 0.590705 2 C dyz
329 0.568717 10 C dyz 358 -0.568369 11 C dyz
107 -0.564957 4 C dxz 138 -0.519648 5 C dyz
Vector 334 Occ=0.000000D+00 E= 3.360146D+00
MO Center= -8.3D-01, 8.5D-01, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.880898 4 C s 369 -5.146868 12 C s
10 4.641549 1 O s 156 -4.619175 6 C px
155 4.508696 6 C s 370 -3.505105 12 C px
69 -3.121634 3 C px 209 -3.093585 8 Br s
400 -3.070440 14 H s 40 2.936869 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371589D+00
MO Center= -5.8D-01, 9.6D-01, -4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.879924 6 C dyz 78 0.833824 3 C dxz
138 0.765756 5 C dyz 144 -0.597958 5 C dyz
187 0.598758 7 C pz 84 -0.589665 3 C dxz
165 -0.538950 6 C dxz 194 -0.540102 7 C dxz
173 0.529317 6 C dyz 158 -0.524850 6 C pz
Vector 336 Occ=0.000000D+00 E= 3.378568D+00
MO Center= -8.1D-01, -9.7D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.609320 10 C s 155 -6.762773 6 C s
282 -6.211736 9 C s 430 -4.019460 17 H s
217 -3.992566 8 Br px 126 3.777043 5 C s
450 -3.676452 19 H s 283 3.340380 9 C px
369 3.346270 12 C s 185 -3.280687 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385181D+00
MO Center= -7.9D-01, 9.4D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.043251 6 C dxy 384 2.941938 12 C dxy
68 2.843140 3 C s 209 -2.434342 8 Br s
369 2.428616 12 C s 217 -2.291992 8 Br px
440 2.059930 18 H s 39 -1.983247 2 C s
103 -1.746333 4 C py 54 1.716957 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395524D+00
MO Center= -1.1D+00, 5.8D-01, -5.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.374557 12 C s 155 5.809922 6 C s
68 -3.695937 3 C s 311 -3.617604 10 C s
282 -3.582666 9 C s 186 -3.349844 7 C py
39 3.243235 2 C s 97 -2.996241 4 C s
156 2.918638 6 C px 209 2.139075 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408693D+00
MO Center= -1.1D+00, 5.5D-01, -5.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.492924 12 C s 39 -4.858107 2 C s
340 -4.735022 11 C s 282 -3.854764 9 C s
155 3.445945 6 C s 40 -3.271344 2 C px
341 -3.226543 11 C px 97 -2.766540 4 C s
440 2.517029 18 H s 10 -2.375988 1 O s
Vector 340 Occ=0.000000D+00 E= 3.440650D+00
MO Center= -3.0D-01, 5.7D-01, -3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.420180 7 C s 282 -3.981030 9 C s
284 -2.810501 9 C py 39 -2.774616 2 C s
185 -2.707622 7 C px 370 -2.606771 12 C px
156 -2.566414 6 C px 209 2.407486 8 Br s
430 -2.322014 17 H s 311 2.305532 10 C s
Vector 341 Occ=0.000000D+00 E= 3.459795D+00
MO Center= -1.3D+00, 5.7D-01, -6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.875488 6 C pz 372 -0.794508 12 C pz
51 0.787151 2 C dyz 107 -0.773329 4 C dxz
55 0.765438 2 C dxz 352 -0.739933 11 C dyz
292 -0.735650 9 C dxz 49 -0.722796 2 C dxz
376 0.716339 12 C pz 162 -0.685987 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472680D+00
MO Center= -6.7D-01, -2.5D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.636394 10 C s 282 -6.101447 9 C s
217 4.668088 8 Br px 369 4.660843 12 C s
155 -4.367313 6 C s 340 -3.933628 11 C s
126 3.508991 5 C s 39 -3.279145 2 C s
313 2.801366 10 C py 214 2.599278 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492436D+00
MO Center= -4.7D-01, -2.8D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.765407 10 C dxz 294 0.759526 9 C dyz
187 0.752793 7 C pz 285 -0.709692 9 C pz
196 0.695761 7 C dyz 171 -0.681637 6 C dxz
300 -0.641499 9 C dyz 165 0.630038 6 C dxz
372 -0.612991 12 C pz 78 -0.572975 3 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497852D+00
MO Center= -8.5D-01, -9.8D-02, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.622120 3 C s 97 -5.855006 4 C s
340 5.663567 11 C s 40 -4.359810 2 C px
217 -4.145108 8 Br px 311 -3.968516 10 C s
39 -3.600588 2 C s 370 3.270435 12 C px
155 -3.220726 6 C s 70 -3.192403 3 C py
Vector 345 Occ=0.000000D+00 E= 3.510879D+00
MO Center= -6.3D-01, 4.7D-01, -4.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.183474 11 C s 369 -6.821305 12 C s
311 -5.950761 10 C s 97 5.832718 4 C s
68 -5.600731 3 C s 126 -5.386120 5 C s
155 5.214428 6 C s 157 5.070413 6 C py
282 4.921182 9 C s 127 4.282546 5 C px
Vector 346 Occ=0.000000D+00 E= 3.530006D+00
MO Center= -1.2D+00, 6.5D-01, -6.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.304858 5 C s 371 -5.343230 12 C py
97 -3.762841 4 C s 10 3.281032 1 O s
40 3.265997 2 C px 99 3.119459 4 C py
156 -3.121209 6 C px 282 2.843246 9 C s
284 2.772865 9 C py 185 2.746986 7 C px
Vector 347 Occ=0.000000D+00 E= 3.530697D+00
MO Center= -9.6D-01, 5.9D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.191620 5 C s 371 -2.713354 12 C py
97 -1.942777 4 C s 10 1.679922 1 O s
40 1.674669 2 C px 99 1.614856 4 C py
156 -1.596582 6 C px 282 1.430625 9 C s
284 1.406564 9 C py 185 1.393581 7 C px
Vector 348 Occ=0.000000D+00 E= 3.547739D+00
MO Center= -8.2D-01, 2.8D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.336688 10 C s 369 10.253270 12 C s
97 -9.737791 4 C s 68 9.670417 3 C s
155 -9.137660 6 C s 282 -9.050770 9 C s
340 -6.457307 11 C s 370 6.300800 12 C px
156 6.002107 6 C px 184 5.175867 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568630D+00
MO Center= -8.8D-01, 1.7D-01, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.984411 9 C dxz 84 0.900944 3 C dxz
113 0.862083 4 C dxz 292 0.850314 9 C dxz
327 -0.845329 10 C dxz 78 -0.755330 3 C dxz
381 0.752253 12 C dyz 107 -0.728937 4 C dxz
387 -0.726713 12 C dyz 321 0.686269 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580767D+00
MO Center= -8.7D-01, 1.1D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.378322 11 C s 97 -3.823533 4 C s
184 -3.662090 7 C s 311 -2.805273 10 C s
217 -2.670620 8 Br px 127 -2.593847 5 C px
39 -2.569160 2 C s 99 2.210662 4 C py
371 2.168723 12 C py 126 2.114766 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589301D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.020996 6 C dxz 57 0.968495 2 C dyz
165 -0.869376 6 C dxz 144 0.827128 5 C dyz
51 -0.760117 2 C dyz 86 0.721859 3 C dyz
55 0.716571 2 C dxz 138 -0.710589 5 C dyz
142 -0.688456 5 C dxz 49 -0.651268 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599292D+00
MO Center= -7.6D-01, 4.2D-01, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.157662 12 C dxz 162 1.014776 6 C pz
376 -0.933213 12 C pz 379 -0.917042 12 C dxz
171 0.774677 6 C dxz 115 -0.693307 4 C dyz
113 0.683878 4 C dxz 107 -0.677253 4 C dxz
109 0.669649 4 C dyz 329 -0.660594 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616630D+00
MO Center= -8.9D-01, -5.7D-01, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.057783 7 C dyz 162 0.966126 6 C pz
196 -0.930545 7 C dyz 358 0.876268 11 C dyz
356 -0.842923 11 C dxz 385 0.817948 12 C dxz
352 -0.813870 11 C dyz 379 -0.691639 12 C dxz
376 -0.684207 12 C pz 329 0.666107 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622551D+00
MO Center= -7.6D-01, 1.9D-01, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.878234 3 C s 39 -6.106805 2 C s
282 -5.912589 9 C s 369 5.316784 12 C s
156 4.954856 6 C px 184 4.720077 7 C s
155 -4.464358 6 C s 370 4.044101 12 C px
185 -3.065623 7 C px 340 2.972646 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632513D+00
MO Center= -1.0D+00, -2.2D-02, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.429436 5 C s 184 -4.355829 7 C s
97 -4.071558 4 C s 282 3.374715 9 C s
369 2.607568 12 C s 189 -2.537332 7 C px
127 -2.188788 5 C px 342 -2.165558 11 C py
160 1.993383 6 C px 10 1.957629 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657889D+00
MO Center= -1.0D+00, -5.0D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.286117 11 C dxz 387 1.267826 12 C dyz
381 -0.959925 12 C dyz 142 0.821203 5 C dxz
343 0.797462 11 C pz 329 -0.781123 10 C dyz
372 -0.744752 12 C pz 327 -0.723926 10 C dxz
173 0.710611 6 C dyz 350 -0.704081 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.672174D+00
MO Center= -7.3D-01, 5.5D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.925818 6 C s 369 -8.591376 12 C s
311 -7.502938 10 C s 97 7.231340 4 C s
282 6.159233 9 C s 126 -4.873387 5 C s
340 4.812081 11 C s 68 -4.538009 3 C s
370 -4.176133 12 C px 184 -4.121955 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691313D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.592629 2 C dxz 86 1.317675 3 C dyz
115 -1.236980 4 C dyz 142 1.148778 5 C dxz
158 1.140856 6 C pz 200 1.079729 7 C dxz
387 -1.020649 12 C dyz 372 -0.991727 12 C pz
42 0.974030 2 C pz 71 -0.961026 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717702D+00
MO Center= -9.8D-01, 6.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.176129 9 C dyz 200 1.083127 7 C dxz
329 -0.988844 10 C dyz 86 -0.898906 3 C dyz
115 0.886131 4 C dyz 144 0.871565 5 C dyz
138 -0.739638 5 C dyz 57 -0.729041 2 C dyz
113 -0.725523 4 C dxz 194 -0.675326 7 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727636D+00
MO Center= -1.2D+00, 5.1D-01, -6.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.195246 11 C s 157 -10.808411 6 C py
369 -9.755829 12 C s 371 9.619322 12 C py
126 9.490556 5 C s 185 6.389851 7 C px
184 -6.112568 7 C s 156 -5.234237 6 C px
282 4.987040 9 C s 128 -4.164507 5 C py
Vector 361 Occ=0.000000D+00 E= 3.740210D+00
MO Center= -9.9D-01, 7.3D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.659767 5 C s 39 -11.567647 2 C s
157 -9.490475 6 C py 371 9.343477 12 C py
97 -8.788733 4 C s 68 8.475042 3 C s
340 7.617476 11 C s 40 -6.085511 2 C px
185 5.664979 7 C px 311 -5.492345 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750345D+00
MO Center= -5.4D-01, 1.3D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.979645 7 C s 39 8.064468 2 C s
282 -6.855726 9 C s 155 -6.606468 6 C s
68 -6.470442 3 C s 311 6.348886 10 C s
97 6.214539 4 C s 340 -6.024138 11 C s
370 3.916266 12 C px 341 -3.838959 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775489D+00
MO Center= -1.3D+00, 4.9D-01, -7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.052870 3 C s 39 6.850025 2 C s
126 -5.427654 5 C s 97 4.860378 4 C s
282 -4.371024 9 C s 184 4.271487 7 C s
155 3.654382 6 C s 369 -3.429212 12 C s
157 3.288585 6 C py 127 3.240808 5 C px
Vector 364 Occ=0.000000D+00 E= 3.777457D+00
MO Center= -1.8D+00, 7.7D-01, -7.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.662502 3 C s 39 4.425308 2 C s
126 -3.620632 5 C s 97 3.167690 4 C s
282 -2.799307 9 C s 184 2.724728 7 C s
155 2.568939 6 C s 369 -2.267890 12 C s
157 2.205438 6 C py 127 2.181444 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816624D+00
MO Center= -6.8D-01, -1.3D-01, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.479639 6 C dyz 387 -2.273660 12 C dyz
202 1.541858 7 C dyz 298 1.355016 9 C dxz
358 -1.220658 11 C dyz 327 1.190256 10 C dxz
142 1.175317 5 C dxz 55 1.112827 2 C dxz
171 -1.104553 6 C dxz 167 -1.085973 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834602D+00
MO Center= -9.6D-01, 1.5D+00, -5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.444034 7 C s 155 14.221975 6 C s
340 13.631299 11 C s 369 -13.235419 12 C s
311 -10.808668 10 C s 282 10.391952 9 C s
371 7.047046 12 C py 157 -6.639714 6 C py
341 5.390362 11 C px 185 4.426863 7 C px
Vector 367 Occ=0.000000D+00 E= 3.853189D+00
MO Center= -1.7D+00, 1.0D+00, -7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.230311 12 C dxz 171 2.023095 6 C dxz
57 -1.792300 2 C dyz 144 1.261231 5 C dyz
200 -0.994859 7 C dxz 173 0.972886 6 C dyz
379 -0.898379 12 C dxz 84 -0.892938 3 C dxz
356 -0.894239 11 C dxz 165 -0.842153 6 C dxz
Vector 368 Occ=0.000000D+00 E= 3.857119D+00
MO Center= -9.6D-01, -9.4D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.725373 6 C s 369 -13.279836 12 C s
39 9.737948 2 C s 126 -9.657187 5 C s
68 -8.058958 3 C s 97 7.817658 4 C s
184 -6.927102 7 C s 340 5.306329 11 C s
40 4.643721 2 C px 311 -4.492543 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879099D+00
MO Center= -6.5D-01, 2.8D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.431519 12 C s 155 -12.649015 6 C s
126 12.488899 5 C s 39 -12.345158 2 C s
68 11.445591 3 C s 97 -9.438984 4 C s
157 -9.104485 6 C py 127 -6.236003 5 C px
186 -4.478175 7 C py 156 4.341059 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909787D+00
MO Center= -8.6D-01, 7.6D-01, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.268937 12 C s 155 16.745277 6 C s
39 9.702287 2 C s 68 -9.128639 3 C s
184 -8.694160 7 C s 370 -6.452651 12 C px
112 6.413462 4 C dxy 40 6.198454 2 C px
97 6.057463 4 C s 156 -5.989485 6 C px
Vector 371 Occ=0.000000D+00 E= 3.933177D+00
MO Center= -9.5D-01, -5.5D-02, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.173841 7 C s 39 10.566943 2 C s
170 -9.293751 6 C dxy 282 -9.057687 9 C s
384 -8.994534 12 C dxy 311 7.690779 10 C s
326 7.660820 10 C dxy 155 -7.150407 6 C s
340 -7.109779 11 C s 97 6.725502 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954943D+00
MO Center= -1.1D+00, 2.3D+00, -5.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.775834 14 H pz 408 -0.663624 14 H pz
415 0.648759 15 H pz 80 -0.552920 3 C dyz
86 0.548277 3 C dyz 418 -0.506121 15 H pz
109 -0.479468 4 C dyz 200 -0.443027 7 C dxz
173 0.364744 6 C dyz 84 -0.359103 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967562D+00
MO Center= -1.5D+00, -1.3D+00, -8.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832554 6 C pz 445 0.814910 18 H pz
376 -0.698670 12 C pz 448 -0.667052 18 H pz
191 -0.637256 7 C pz 323 0.594513 10 C dyz
329 -0.481401 10 C dyz 455 0.465928 19 H pz
387 -0.434723 12 C dyz 435 0.428761 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998433D+00
MO Center= -6.3D-01, 1.8D+00, -3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.700357 14 H pz 408 -0.661113 14 H pz
415 -0.621698 15 H pz 86 0.618464 3 C dyz
418 0.563061 15 H pz 435 -0.508823 17 H pz
115 -0.504791 4 C dyz 300 0.484907 9 C dyz
438 0.486132 17 H pz 80 -0.472603 3 C dyz
Vector 375 Occ=0.000000D+00 E= 3.999998D+00
MO Center= -8.0D-01, -8.5D-01, -5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.755989 17 H pz 356 0.723545 11 C dxz
438 -0.678254 17 H pz 455 -0.623027 19 H pz
350 -0.597706 11 C dxz 458 0.579448 19 H pz
300 -0.559586 9 C dyz 387 0.528973 12 C dyz
294 0.520902 9 C dyz 173 -0.470292 6 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006697D+00
MO Center= -1.2D+00, 1.4D+00, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.034680 4 C s 68 5.993046 3 C s
112 5.124955 4 C dxy 410 -4.031374 15 H s
83 3.369081 3 C dxy 326 3.151693 10 C dxy
126 2.992062 5 C s 369 2.910517 12 C s
128 2.826886 5 C py 370 2.791031 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021297D+00
MO Center= -1.1D+00, -9.4D-01, -6.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.675613 10 C dyz 445 -0.645567 18 H pz
448 0.641569 18 H pz 455 0.608690 19 H pz
356 -0.605033 11 C dxz 458 -0.580772 19 H pz
142 0.521564 5 C dxz 425 0.483366 16 H pz
323 -0.479171 10 C dyz 435 0.466649 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041568D+00
MO Center= 1.4D-01, 9.3D-01, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.066673 6 C pz 425 -0.909128 16 H pz
376 -0.877603 12 C pz 428 0.854585 16 H pz
142 -0.783132 5 C dxz 136 0.644283 5 C dxz
129 -0.583884 5 C pz 191 -0.556630 7 C pz
455 0.507713 19 H pz 158 0.484457 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042325D+00
MO Center= -2.4D+00, 1.3D+00, -9.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.066101 2 C s 369 -5.375746 12 C s
97 3.874322 4 C s 365 2.964162 12 C s
282 -2.774471 9 C s 68 -2.376090 3 C s
386 2.382224 12 C dyy 311 2.361199 10 C s
430 -2.250900 17 H s 297 -2.179605 9 C dxy
Vector 380 Occ=0.000000D+00 E= 4.045481D+00
MO Center= -9.4D-01, 6.6D-02, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.945256 6 C s 340 5.716114 11 C s
184 -5.502319 7 C s 369 -5.102288 12 C s
311 -4.591573 10 C s 140 3.819347 5 C dxx
126 -3.764347 5 C s 420 -3.429335 16 H s
39 3.396505 2 C s 97 3.251047 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065743D+00
MO Center= -8.5D-01, 3.6D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.964429 6 C s 369 -6.081272 12 C s
126 -4.894948 5 C s 97 3.732121 4 C s
140 3.512849 5 C dxx 420 -3.452955 16 H s
370 -3.230570 12 C px 311 -2.875535 10 C s
39 2.631388 2 C s 156 -2.602230 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100394D+00
MO Center= -5.8D-01, 4.5D-01, -4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.617300 5 C s 97 -7.234530 4 C s
39 -6.844205 2 C s 68 5.583380 3 C s
430 -4.480888 17 H s 122 -4.168743 5 C s
140 -4.099546 5 C dxx 157 -4.051918 6 C py
299 3.863436 9 C dyy 278 3.741591 9 C s
Vector 383 Occ=0.000000D+00 E= 4.122860D+00
MO Center= -8.6D-01, -1.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.884185 11 C s 311 -5.593778 10 C s
371 4.169030 12 C py 354 -3.890447 11 C dxx
450 3.905052 19 H s 184 -3.865582 7 C s
40 -3.571839 2 C px 170 3.119774 6 C dxy
10 -2.947946 1 O s 336 -2.959101 11 C s
Vector 384 Occ=0.000000D+00 E= 4.139254D+00
MO Center= -1.1D+00, 4.0D-01, -5.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.696432 9 C s 311 -11.739916 10 C s
369 -10.435086 12 C s 155 9.273694 6 C s
184 -8.707783 7 C s 68 -8.274976 3 C s
340 7.413786 11 C s 97 5.648452 4 C s
39 5.210167 2 C s 307 4.447972 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165163D+00
MO Center= -1.3D+00, 5.1D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.401006 11 C s 282 6.926958 9 C s
68 6.829704 3 C s 311 -6.643468 10 C s
126 5.488680 5 C s 184 -5.355191 7 C s
39 -4.908285 2 C s 369 -4.582445 12 C s
386 4.018175 12 C dyy 97 -3.933499 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201572D+00
MO Center= -6.9D-01, 4.8D-01, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.192748 4 C s 68 -5.448826 3 C s
93 -5.227989 4 C s 311 5.228853 10 C s
126 -4.056536 5 C s 307 -4.019986 10 C s
114 -3.393808 4 C dyy 111 -3.269622 4 C dxx
410 3.061179 15 H s 340 -2.960681 11 C s
Vector 387 Occ=0.000000D+00 E= 4.216626D+00
MO Center= -9.5D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.985029 10 C s 282 -5.620502 9 C s
340 -5.509658 11 C s 184 3.339388 7 C s
172 -3.317178 6 C dyy 157 3.000404 6 C py
297 2.729036 9 C dxy 83 -2.663991 3 C dxy
126 -2.615691 5 C s 326 2.610288 10 C dxy
Vector 388 Occ=0.000000D+00 E= 4.233000D+00
MO Center= -1.1D+00, 6.4D-03, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.419584 6 C s 68 -5.900409 3 C s
282 -5.770495 9 C s 126 -5.695145 5 C s
97 4.861422 4 C s 369 4.452867 12 C s
340 -3.821881 11 C s 170 -3.116312 6 C dxy
186 -2.993807 7 C py 420 2.924345 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261410D+00
MO Center= -8.1D-01, -2.3D-01, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.727552 7 C s 68 -5.908067 3 C s
282 -5.720009 9 C s 39 5.666402 2 C s
369 -4.680846 12 C s 354 3.744199 11 C dxx
40 3.521714 2 C px 450 -3.434248 19 H s
140 3.206683 5 C dxx 217 3.216081 8 Br px
Vector 390 Occ=0.000000D+00 E= 4.269817D+00
MO Center= -2.4D+00, 2.2D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.696678 10 C s 41 3.148253 2 C py
68 -2.797501 3 C s 315 -2.721694 10 C s
186 2.504269 7 C py 283 2.453594 9 C px
371 2.324486 12 C py 101 2.201577 4 C s
140 2.168064 5 C dxx 184 -1.996642 7 C s
Vector 391 Occ=0.000000D+00 E= 4.287826D+00
MO Center= -9.8D-01, 1.5D+00, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.716415 4 C s 369 -3.458341 12 C s
126 -3.167780 5 C s 184 3.023328 7 C s
450 -3.016922 19 H s 420 -2.830443 16 H s
155 -2.728403 6 C s 41 -2.714466 2 C py
122 2.677717 5 C s 127 2.683927 5 C px
Vector 392 Occ=0.000000D+00 E= 4.315185D+00
MO Center= -1.2D+00, 1.2D+00, -6.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.683135 6 C s 369 -4.142556 12 C s
97 4.095985 4 C s 69 -3.875981 3 C px
283 -3.874301 9 C px 98 -3.629619 4 C px
311 -3.631669 10 C s 312 -3.350976 10 C px
186 -2.968888 7 C py 340 2.755293 11 C s
Vector 393 Occ=0.000000D+00 E= 4.353951D+00
MO Center= -3.4D-01, 8.4D-01, -3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.378881 6 C s 128 5.836644 5 C py
369 5.411085 12 C s 98 -4.628895 4 C px
157 4.508632 6 C py 41 -4.231896 2 C py
69 -4.080984 3 C px 156 3.783528 6 C px
186 3.749450 7 C py 283 3.656262 9 C px
Vector 394 Occ=0.000000D+00 E= 4.367520D+00
MO Center= -1.1D+00, 8.6D-01, -5.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.083072 5 C s 41 5.628662 2 C py
369 5.466911 12 C s 69 4.500587 3 C px
39 4.212872 2 C s 98 4.181844 4 C px
128 -3.983514 5 C py 68 -3.776045 3 C s
297 -3.493529 9 C dxy 155 -3.400913 6 C s
Vector 395 Occ=0.000000D+00 E= 4.387369D+00
MO Center= -7.1D-01, -3.9D-01, -5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.137894 6 C px 370 8.568560 12 C px
186 -7.186938 7 C py 342 7.198422 11 C py
312 -5.829653 10 C px 39 5.674427 2 C s
340 -5.585653 11 C s 283 -5.359231 9 C px
311 4.049742 10 C s 128 3.904733 5 C py
Vector 396 Occ=0.000000D+00 E= 4.408043D+00
MO Center= -1.9D+00, -3.9D-01, -9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.172145 12 C px 156 7.994304 6 C px
342 5.820546 11 C py 155 -5.375678 6 C s
126 4.673746 5 C s 371 4.603619 12 C py
186 -4.396966 7 C py 157 -4.137293 6 C py
312 -3.962674 10 C px 283 -3.220760 9 C px
Vector 397 Occ=0.000000D+00 E= 4.420098D+00
MO Center= -1.9D-01, 2.4D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.530297 12 C px 156 8.181340 6 C px
41 -5.581033 2 C py 128 5.407398 5 C py
218 4.649494 8 Br py 198 4.539048 7 C dxx
217 -3.919032 8 Br px 186 -3.756315 7 C py
98 -3.655841 4 C px 70 -2.961613 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452595D+00
MO Center= -3.4D-01, 6.0D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.551035 7 C s 218 5.581254 8 Br py
420 4.794847 16 H s 140 -4.745158 5 C dxx
39 -4.263224 2 C s 410 -4.139382 15 H s
450 -4.099382 19 H s 217 4.026289 8 Br px
354 3.889511 11 C dxx 180 -3.678765 7 C s
Vector 399 Occ=0.000000D+00 E= 4.463977D+00
MO Center= 2.5D+00, -9.2D-01, 6.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.670533 8 Br pz 216 21.234753 8 Br pz
255 -14.239915 8 Br fxxz 260 -14.277701 8 Br fyyz
262 -14.291634 8 Br fzzz 265 -10.029901 8 Br fxxz
270 -9.993244 8 Br fyyz 272 -9.975589 8 Br fzzz
222 -9.247770 8 Br pz 225 4.001770 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587661D+00
MO Center= -3.9D-01, -4.6D-01, -3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.318684 8 Br py 215 7.695710 8 Br py
340 6.899164 11 C s 384 6.432461 12 C dxy
184 -6.266231 7 C s 170 6.034779 6 C dxy
217 -5.836597 8 Br px 357 -5.659296 11 C dyy
307 5.329892 10 C s 336 -5.267534 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606160D+00
MO Center= 1.4D+00, -6.0D-01, 2.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.704540 8 Br py 215 18.670360 8 Br py
259 -12.304121 8 Br fyyy 261 -12.289235 8 Br fyzz
254 -12.185204 8 Br fxxy 271 -9.385763 8 Br fyzz
269 -9.328255 8 Br fyyy 264 -9.125639 8 Br fxxy
221 -8.443673 8 Br py 184 4.757307 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632415D+00
MO Center= -4.9D-01, 5.9D-01, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.387908 8 Br py 215 8.260968 8 Br py
126 7.261377 5 C s 97 -6.501413 4 C s
39 -5.744283 2 C s 259 -5.552262 8 Br fyyy
254 -5.491946 8 Br fxxy 261 -5.414314 8 Br fyzz
170 5.093649 6 C dxy 384 4.945002 12 C dxy
Vector 403 Occ=0.000000D+00 E= 4.640397D+00
MO Center= -5.2D-01, 1.3D-01, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.360982 8 Br py 215 7.189560 8 Br py
39 5.732140 2 C s 169 -5.221570 6 C dxx
151 -5.019999 6 C s 155 5.021029 6 C s
383 4.841695 12 C dxx 254 -4.781942 8 Br fxxy
261 -4.737461 8 Br fyzz 259 -4.704918 8 Br fyyy
Vector 404 Occ=0.000000D+00 E= 4.706096D+00
MO Center= -5.6D-01, 1.0D+00, -3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.464482 6 C s 68 -6.044066 3 C s
384 -5.810988 12 C dxy 170 -5.292932 6 C dxy
97 5.152514 4 C s 56 -5.097638 2 C dyy
83 4.972615 3 C dxy 151 -4.880920 6 C s
143 4.467569 5 C dyy 383 4.349594 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.735934D+00
MO Center= -8.3D-01, 3.6D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.682696 5 C s 170 3.417839 6 C dxy
68 3.400102 3 C s 209 -2.880635 8 Br s
218 2.815036 8 Br py 56 2.341507 2 C dyy
64 -2.352989 3 C s 143 -2.282811 5 C dyy
155 -2.171609 6 C s 39 -2.134471 2 C s
Vector 406 Occ=0.000000D+00 E= 4.807832D+00
MO Center= 1.3D-01, -8.5D-01, -2.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.491694 8 Br px 210 -9.978920 8 Br s
214 8.912487 8 Br px 282 8.612649 9 C s
369 -7.184434 12 C s 189 6.643435 7 C px
253 -6.166114 8 Br fxxx 258 -5.959161 8 Br fxzz
209 -5.813735 8 Br s 155 5.646024 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875446D+00
MO Center= -1.2D-01, 5.8D-01, -2.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.743770 8 Br px 214 9.558274 8 Br px
210 -8.454436 8 Br s 253 -6.496317 8 Br fxxx
258 -6.221567 8 Br fxzz 256 -6.158274 8 Br fxyy
209 -5.117002 8 Br s 268 -5.000204 8 Br fxzz
189 4.964492 7 C px 266 -4.711305 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924134D+00
MO Center= -3.2D-01, -1.8D-01, -3.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.319664 8 Br px 210 -4.501475 8 Br s
214 3.370983 8 Br px 209 -3.102124 8 Br s
189 2.900713 7 C px 155 2.595264 6 C s
253 -2.569683 8 Br fxxx 258 -2.326814 8 Br fxzz
256 -2.208104 8 Br fxyy 184 -2.121175 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032629D+00
MO Center= -1.3D+00, 1.7D-01, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.979309 8 Br px 214 15.753425 8 Br px
258 -9.777900 8 Br fxzz 256 -9.714739 8 Br fxyy
253 -9.536241 8 Br fxxx 209 8.529395 8 Br s
266 -8.406130 8 Br fxyy 268 -8.402867 8 Br fxzz
263 -7.922604 8 Br fxxx 220 -7.449190 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.033197D+00
MO Center= -8.6D-01, -7.0D-02, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.754436 8 Br px 214 17.262215 8 Br px
258 -10.712216 8 Br fxzz 256 -10.643360 8 Br fxyy
253 -10.451630 8 Br fxxx 209 9.383651 8 Br s
266 -9.214272 8 Br fxyy 268 -9.213673 8 Br fxzz
263 -8.683773 8 Br fxxx 220 -8.164176 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110172D+00
MO Center= -8.0D-01, 2.1D+00, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.508389 8 Br px 214 4.072202 8 Br px
256 -2.627810 8 Br fxyy 189 2.567503 7 C px
258 -2.467554 8 Br fxzz 253 -2.427488 8 Br fxxx
155 2.412890 6 C s 112 2.379197 4 C dxy
210 -2.337633 8 Br s 370 -2.224284 12 C px
Vector 412 Occ=0.000000D+00 E= 5.142015D+00
MO Center= -7.6D-01, -6.7D-01, -5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.021084 8 Br px 214 10.372026 8 Br px
209 10.198528 8 Br s 258 -6.343115 8 Br fxzz
256 -6.280633 8 Br fxyy 253 -6.033194 8 Br fxxx
266 -5.777547 8 Br fxyy 268 -5.676998 8 Br fxzz
263 -5.617375 8 Br fxxx 220 -5.002046 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214064D+00
MO Center= 1.5D-01, 1.7D+00, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.928994 15 H s 140 -3.894124 5 C dxx
114 3.747484 4 C dyy 112 3.692945 4 C dxy
83 2.952328 3 C dxy 122 -2.859105 5 C s
93 2.674696 4 C s 420 2.514191 16 H s
157 2.487018 6 C py 369 -2.422832 12 C s
Vector 414 Occ=0.000000D+00 E= 5.225144D+00
MO Center= -1.1D+00, -4.8D-01, -6.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.531675 10 C dyy 217 3.457067 8 Br px
297 3.465869 9 C dxy 354 -3.465489 11 C dxx
430 3.052912 17 H s 307 2.913603 10 C s
440 -2.579050 18 H s 450 2.516085 19 H s
157 2.257937 6 C py 326 2.241108 10 C dxy
Vector 415 Occ=0.000000D+00 E= 5.229185D+00
MO Center= -7.1D-01, -6.0D-01, -5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.680931 8 Br px 209 6.774987 8 Br s
214 6.377087 8 Br px 256 -3.786848 8 Br fxyy
184 3.735556 7 C s 258 -3.750553 8 Br fxzz
440 -3.671987 18 H s 326 3.535157 10 C dxy
253 -3.508183 8 Br fxxx 266 -3.448873 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318297D+00
MO Center= -8.3D-01, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.880488 12 C s 155 4.507498 6 C s
169 -4.185739 6 C dxx 383 4.125478 12 C dxx
152 3.096169 6 C px 54 -3.052470 2 C dxy
366 3.042894 12 C px 141 -2.939591 5 C dxy
172 2.923589 6 C dyy 282 2.890629 9 C s
Vector 417 Occ=0.000000D+00 E= 5.371155D+00
MO Center= -8.2D-01, 1.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.093064 6 C dxy 384 6.917118 12 C dxy
39 -4.981861 2 C s 126 4.335862 5 C s
184 -4.251294 7 C s 340 3.753545 11 C s
68 3.252027 3 C s 97 -3.099115 4 C s
182 2.811221 7 C py 338 -2.724239 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776473D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.342881 12 C py 369 4.691366 12 C s
39 -4.597130 2 C s 40 -4.501321 2 C px
340 4.359311 11 C s 68 3.779375 3 C s
384 3.372725 12 C dxy 155 -3.057372 6 C s
157 -2.963217 6 C py 170 2.623276 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.211950D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.167314 12 C px 155 -4.038897 6 C s
68 3.752159 3 C s 384 3.009383 12 C dxy
83 -2.916977 3 C dxy 56 2.696352 2 C dyy
156 2.585884 6 C px 369 2.596537 12 C s
41 -2.538364 2 C py 97 -2.261978 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880848D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.988230 1 O dyz 28 -1.215998 1 O dyz
57 0.544984 2 C dyz 84 0.286337 3 C dxz
398 0.258500 13 H pz 13 -0.246780 1 O pz
387 0.246443 12 C dyz 55 -0.200106 2 C dxz
86 0.162113 3 C dyz 385 -0.157837 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947180D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.001339 1 O dxz 26 -1.341457 1 O dxz
55 -0.784537 2 C dxz 13 -0.326185 1 O pz
385 0.308800 12 C dxz 387 0.301876 12 C dyz
86 -0.291760 3 C dyz 84 0.197297 3 C dxz
358 0.194388 11 C dyz 57 -0.170334 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279100D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.825156 1 O s 369 -3.259374 12 C s
54 2.791103 2 C dxy 12 2.356063 1 O py
390 -2.046967 13 H s 340 1.949205 11 C s
35 -1.840962 2 C s 386 1.837712 12 C dyy
365 1.638296 12 C s 155 1.480855 6 C s
Vector 423 Occ=0.000000D+00 E= 7.401005D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.702404 1 O s 68 -4.497827 3 C s
155 4.033510 6 C s 40 3.836302 2 C px
369 -3.159389 12 C s 35 -2.729979 2 C s
39 2.426865 2 C s 64 2.364362 3 C s
97 2.358196 4 C s 370 -2.323354 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506619D+00
MO Center= -3.7D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.408021 3 C s 11 -2.557733 1 O px
40 -2.428787 2 C px 41 -2.228349 2 C py
390 -1.924386 13 H s 370 1.904427 12 C px
44 -1.872255 2 C px 53 1.821389 2 C dxx
155 -1.585623 6 C s 14 -1.569933 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569788D+00
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.667478 8 Br s 365 2.611224 12 C s
151 2.564275 6 C s 278 2.541815 9 C s
336 2.494526 11 C s 64 2.393861 3 C s
307 2.316870 10 C s 122 2.204566 5 C s
93 2.007465 4 C s 39 1.930395 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623881D+00
MO Center= -8.6D-01, 5.1D-01, -5.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.426534 3 C s 278 -3.082883 9 C s
93 3.063290 4 C s 307 -2.820973 10 C s
39 2.460395 2 C s 97 2.214424 4 C s
122 2.173169 5 C s 336 -2.083223 11 C s
68 2.001214 3 C s 184 -2.008778 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678369D+00
MO Center= -8.1D-01, 3.3D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.137073 2 C s 151 -2.898224 6 C s
184 -2.883495 7 C s 180 -2.731467 7 C s
35 2.674908 2 C s 122 -2.650931 5 C s
336 2.513197 11 C s 365 2.131888 12 C s
340 1.996355 11 C s 126 -1.827787 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734882D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.044978 12 C s 151 3.719392 6 C s
369 2.516780 12 C s 93 -2.429968 4 C s
278 -2.377113 9 C s 307 -2.309360 10 C s
155 2.105862 6 C s 64 -1.948781 3 C s
311 -1.853098 10 C s 382 -1.810364 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751926D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.839946 7 C s 35 2.785524 2 C s
122 -2.797428 5 C s 336 -2.740987 11 C s
39 2.122741 2 C s 184 2.070017 7 C s
278 2.017414 9 C s 97 -2.003747 4 C s
64 1.908799 3 C s 311 -1.890350 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911430D+00
MO Center= -8.9D-01, 5.2D-01, -5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.450515 2 C s 126 3.977257 5 C s
340 -3.679509 11 C s 184 -3.614039 7 C s
68 -3.141316 3 C s 122 2.726317 5 C s
282 2.616392 9 C s 35 2.493636 2 C s
336 -2.501324 11 C s 180 -2.061003 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926372D+00
MO Center= -8.3D-01, 2.7D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.604801 10 C s 369 -5.258503 12 C s
155 5.097655 6 C s 101 3.997107 4 C s
311 3.917091 10 C s 97 -3.797969 4 C s
130 3.666030 5 C s 282 -3.478262 9 C s
68 3.197688 3 C s 72 -2.716830 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969302D+00
MO Center= -8.5D-01, 1.1D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.347163 7 C s 39 4.607440 2 C s
340 4.338012 11 C s 126 3.678842 5 C s
68 -3.343764 3 C s 282 -3.357351 9 C s
155 -3.229366 6 C s 369 -3.096849 12 C s
336 2.343353 11 C s 180 2.097288 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998562D+00
MO Center= -7.7D-01, 3.2D-01, -5.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.172325 4 C s 311 5.192230 10 C s
282 -4.915873 9 C s 68 -4.705022 3 C s
126 -3.086388 5 C s 340 -2.982585 11 C s
184 2.954167 7 C s 39 2.729618 2 C s
93 2.410269 4 C s 307 2.321780 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112386D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.073357 6 C s 369 -8.730673 12 C s
184 -6.558603 7 C s 126 -6.267638 5 C s
39 6.214170 2 C s 340 5.791022 11 C s
68 -5.632279 3 C s 97 5.475454 4 C s
311 -5.226235 10 C s 282 5.115077 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020186D+01
MO Center= 2.3D+00, -8.9D-01, 5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.432067 8 Br s 206 38.813922 8 Br s
209 33.617646 8 Br s 208 -20.116589 8 Br s
241 -18.048025 8 Br dxx 244 -17.196414 8 Br dyy
246 -17.110021 8 Br dzz 238 -13.465035 8 Br dyy
240 -13.501017 8 Br dzz 235 -13.005919 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781473D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.578333 1 O s 10 7.058200 1 O s
18 -3.331536 1 O dxx 23 -3.330134 1 O dzz
21 -3.307593 1 O dyy 39 2.990054 2 C s
14 -2.905745 1 O s 27 -2.845274 1 O dyy
24 -2.827528 1 O dxx 29 -2.835272 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454114D+01
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.193565 7 C s 311 2.900971 10 C s
39 2.677158 2 C s 336 2.595384 11 C s
278 2.408588 9 C s 122 2.269678 5 C s
64 2.177835 3 C s 307 2.021809 10 C s
369 2.027446 12 C s 97 1.955899 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528655D+01
MO Center= -8.1D-01, 5.0D-01, -5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.710994 4 C s 93 3.347478 4 C s
307 -3.065340 10 C s 311 -3.049962 10 C s
64 2.996351 3 C s 278 -2.870614 9 C s
89 -2.446948 4 C s 303 2.181016 10 C s
68 2.040152 3 C s 122 2.022111 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584719D+01
MO Center= -1.1D+00, 2.4D-01, -6.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.436339 12 C s 282 5.375549 9 C s
39 -5.100343 2 C s 340 -4.247766 11 C s
97 4.000431 4 C s 315 4.000118 10 C s
278 2.874293 9 C s 130 -2.628851 5 C s
101 -2.610390 4 C s 155 -2.554032 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587864D+01
MO Center= -5.5D-01, 8.4D-01, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.708079 5 C s 155 5.569511 6 C s
68 5.465762 3 C s 184 -5.062213 7 C s
311 3.506811 10 C s 39 -3.476286 2 C s
122 -3.053799 5 C s 101 2.926194 4 C s
315 -2.937938 10 C s 118 2.742869 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596350D+01
MO Center= -9.1D-01, 2.4D-01, -5.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.752966 9 C s 68 4.556748 3 C s
311 -4.568875 10 C s 97 -3.794453 4 C s
64 3.082849 3 C s 278 2.906118 9 C s
307 -2.912623 10 C s 93 -2.516640 4 C s
60 -2.448299 3 C s 274 -2.339417 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618236D+01
MO Center= -1.2D+00, -3.7D-02, -6.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.230345 11 C s 97 3.882427 4 C s
126 -3.892700 5 C s 336 3.894079 11 C s
311 -3.835068 10 C s 315 3.845452 10 C s
332 -2.914245 11 C s 101 -2.563265 4 C s
122 -2.528198 5 C s 184 2.486669 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628551D+01
MO Center= -1.0D+00, 5.5D-01, -5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.605630 7 C s 39 4.351299 2 C s
151 -3.998589 6 C s 35 3.739592 2 C s
365 3.340583 12 C s 282 2.986353 9 C s
31 -2.647964 2 C s 147 2.409402 6 C s
315 2.319624 10 C s 361 -2.153052 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648029D+01
MO Center= -7.7D-01, 2.6D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.446616 12 C s 151 4.362935 6 C s
147 -2.753680 6 C s 361 -2.727657 12 C s
369 2.415129 12 C s 278 -2.267726 9 C s
169 -2.184244 6 C dxx 93 -2.049769 4 C s
155 2.058472 6 C s 383 -1.977874 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666348D+01
MO Center= -1.7D-01, -1.4D-01, -3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.812297 7 C s 371 3.769538 12 C py
157 -3.658407 6 C py 198 -3.520252 7 C dxx
176 -3.450848 7 C s 122 -3.406790 5 C s
184 3.259741 7 C s 170 2.989876 6 C dxy
336 -2.761611 11 C s 35 2.623511 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708551D+01
MO Center= -9.4D-01, 4.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.481249 2 C s 184 -5.350851 7 C s
369 -4.987441 12 C s 155 4.910291 6 C s
340 4.396191 11 C s 126 -3.688858 5 C s
282 3.432833 9 C s 35 3.299791 2 C s
68 -3.309324 3 C s 311 -3.272822 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777222D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.264347 1 O s 6 5.239878 1 O s
2 -4.393662 1 O s 39 3.347428 2 C s
14 -3.181505 1 O s 1 2.724614 1 O s
24 -2.654766 1 O dxx 27 -2.646769 1 O dyy
68 -2.654819 3 C s 29 -2.625049 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823207D+01
MO Center= 2.5D+00, -9.2D-01, 6.0D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036134 8 Br s 229 -16.000786 8 Br dxx
232 -15.994984 8 Br dyy 234 -15.994731 8 Br dzz
205 15.446799 8 Br s 208 13.258515 8 Br s
207 5.781130 8 Br s 238 -4.162585 8 Br dyy
240 -4.164137 8 Br dzz 235 -4.125776 8 Br dxx
center of mass
--------------
x = 0.28905686 y = -0.08560414 z = -0.03495357
moments of inertia (a.u.)
------------------
1868.719431374109 1097.986564553753 -115.106918170107
1097.986564553753 3433.385271640135 29.768119966493
-115.106918170107 29.768119966493 5294.310623359177
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.798540 -0.495930 -0.495930 0.193320
1 0 1 0 0.603780 -1.212174 -1.212174 3.028128
1 0 0 1 -0.019753 2.434965 2.434965 -4.889682
2 2 0 0 -56.998079 -868.731117 -868.731117 1680.464155
2 1 1 0 -3.410331 258.575101 258.575101 -520.560533
2 1 0 1 0.238113 -28.089833 -28.089833 56.417780
2 0 2 0 -50.624764 -532.747299 -532.747299 1014.869834
2 0 1 1 -0.055314 6.776952 6.776952 -13.609218
2 0 0 2 -64.568636 -33.349908 -33.349908 2.131180
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848452 2.623927 -0.273507 0.000004 -0.000028 -0.000122
2 C -4.274041 2.834562 -0.180339 0.000078 0.000036 0.000090
3 C -3.057790 5.125169 -0.129423 -0.000012 -0.000028 -0.000119
4 C -0.400893 5.214402 -0.035072 -0.000054 -0.000007 0.000046
5 C 1.010917 3.044450 0.004721 -0.000008 -0.000021 -0.000126
6 C -0.188648 0.652563 -0.046922 0.000138 -0.000038 0.000103
7 C 1.124790 -1.690052 -0.012965 -0.000174 0.000032 -0.000018
8 Br 4.747470 -1.744848 0.113697 0.000064 0.000011 -0.000001
9 C -0.106198 -3.966845 -0.068129 0.000072 -0.000041 -0.000062
10 C -2.765439 -4.034883 -0.161561 0.000005 0.000048 0.000029
11 C -4.133784 -1.836945 -0.198077 0.000025 -0.000029 -0.000116
12 C -2.891701 0.527198 -0.141771 -0.000111 0.000034 0.000106
13 H -7.592394 4.281951 -0.274603 -0.000024 0.000015 0.000077
14 H -4.141293 6.861476 -0.160694 0.000016 0.000018 0.000018
15 H 0.529679 7.033063 0.005078 0.000025 0.000036 -0.000001
16 H 3.044806 3.139677 0.077488 0.000017 0.000018 0.000033
17 H 0.960792 -5.705463 -0.038419 -0.000015 -0.000019 0.000036
18 H -3.714308 -5.843558 -0.204453 -0.000030 -0.000016 -0.000012
19 H -6.171081 -1.878474 -0.268188 -0.000016 -0.000019 0.000039
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.28 | 462.52 |
----------------------------------------
| WALL | 0.27 | 462.76 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -3034.88543425 -1.5D-06 0.00006 0.00002 0.00223 0.00942 19983.3
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36776 0.00002
2 Stretch 1 13 0.96166 0.00002
3 Stretch 2 3 1.37268 -0.00001
4 Stretch 2 12 1.42350 -0.00001
5 Stretch 3 4 1.40765 -0.00001
6 Stretch 3 14 1.08316 0.00001
7 Stretch 4 5 1.37010 0.00003
8 Stretch 4 15 1.08127 0.00004
9 Stretch 5 6 1.41625 0.00001
10 Stretch 5 16 1.07815 0.00002
11 Stretch 6 7 1.42132 -0.00004
12 Stretch 6 12 1.43281 0.00005
13 Stretch 7 8 1.91843 0.00006
14 Stretch 7 9 1.36996 0.00002
15 Stretch 9 10 1.40854 0.00002
16 Stretch 9 17 1.07959 0.00001
17 Stretch 10 11 1.37021 -0.00001
18 Stretch 10 18 1.08106 0.00003
19 Stretch 11 12 1.41352 0.00003
20 Stretch 11 19 1.07895 0.00001
21 Bend 1 2 3 122.66179 0.00001
22 Bend 1 2 12 116.26010 -0.00003
23 Bend 2 1 13 109.47608 0.00001
24 Bend 2 3 4 119.90966 0.00001
25 Bend 2 3 14 120.03748 0.00001
26 Bend 2 12 6 118.28098 -0.00000
27 Bend 2 12 11 121.32588 0.00002
28 Bend 3 2 12 121.07804 0.00002
29 Bend 3 4 5 121.13581 0.00001
30 Bend 3 4 15 119.04103 -0.00000
31 Bend 4 3 14 120.05285 -0.00002
32 Bend 4 5 6 120.28694 -0.00000
33 Bend 4 5 16 120.37920 -0.00001
34 Bend 5 4 15 119.82314 -0.00001
35 Bend 5 6 7 124.06029 0.00003
36 Bend 5 6 12 119.30853 -0.00002
37 Bend 6 5 16 119.33382 0.00001
38 Bend 6 7 8 120.15098 -0.00003
39 Bend 6 7 9 122.29387 0.00003
40 Bend 6 12 11 120.39310 -0.00002
41 Bend 7 6 12 116.63115 -0.00001
42 Bend 7 9 10 119.88594 -0.00002
43 Bend 7 9 17 120.03234 0.00002
44 Bend 8 7 9 117.55514 -0.00000
45 Bend 9 10 11 120.44786 0.00001
46 Bend 9 10 18 119.16971 0.00000
47 Bend 10 9 17 120.08170 -0.00000
48 Bend 10 11 12 120.34807 0.00000
49 Bend 10 11 19 120.74569 -0.00001
50 Bend 11 10 18 120.38244 -0.00002
51 Bend 12 11 19 118.90621 0.00001
52 Torsion 1 2 3 4 -179.96529 0.00001
53 Torsion 1 2 3 14 0.07091 0.00001
54 Torsion 1 2 12 6 179.93947 -0.00001
55 Torsion 1 2 12 11 0.01618 0.00000
56 Torsion 2 3 4 5 0.07053 0.00001
57 Torsion 2 3 4 15 -179.96902 0.00000
58 Torsion 2 12 6 5 -0.00587 -0.00000
59 Torsion 2 12 6 7 -179.95088 0.00001
60 Torsion 2 12 11 10 179.94668 -0.00000
61 Torsion 2 12 11 19 -0.11311 -0.00002
62 Torsion 3 2 1 13 -0.68225 -0.00004
63 Torsion 3 2 12 6 0.02899 0.00000
64 Torsion 3 2 12 11 -179.89430 0.00002
65 Torsion 3 4 5 6 -0.04768 -0.00001
66 Torsion 3 4 5 16 -179.98651 0.00000
67 Torsion 4 3 2 12 -0.06065 -0.00001
68 Torsion 4 5 6 7 179.95623 -0.00000
69 Torsion 4 5 6 12 0.01556 0.00001
70 Torsion 5 4 3 14 -179.96567 0.00000
71 Torsion 5 6 7 8 0.07008 0.00001
72 Torsion 5 6 7 9 -179.92211 0.00001
73 Torsion 5 6 12 11 179.91817 -0.00002
74 Torsion 6 5 4 15 179.99217 -0.00000
75 Torsion 6 7 9 10 -0.01050 0.00000
76 Torsion 6 7 9 17 -179.95895 0.00001
77 Torsion 6 12 11 10 0.02499 0.00001
78 Torsion 6 12 11 19 179.96520 -0.00000
79 Torsion 7 6 5 16 -0.10430 -0.00002
80 Torsion 7 6 12 11 -0.02685 -0.00000
81 Torsion 7 9 10 11 0.00737 0.00000
82 Torsion 7 9 10 18 179.99723 0.00000
83 Torsion 8 7 6 12 -179.98779 -0.00000
84 Torsion 8 7 9 10 179.99711 0.00000
85 Torsion 8 7 9 17 0.04866 0.00001
86 Torsion 9 7 6 12 0.02001 0.00000
87 Torsion 9 10 11 12 -0.01469 -0.00001
88 Torsion 9 10 11 19 -179.95379 0.00001
89 Torsion 11 10 9 17 179.95579 -0.00001
90 Torsion 12 2 1 13 179.40882 -0.00003
91 Torsion 12 2 3 14 179.97555 0.00000
92 Torsion 12 6 5 16 179.95503 -0.00000
93 Torsion 12 11 10 18 179.99557 -0.00001
94 Torsion 14 3 4 15 -0.00522 -0.00000
95 Torsion 15 4 5 16 0.05334 0.00001
96 Torsion 17 9 10 18 -0.05435 -0.00001
97 Torsion 18 10 11 19 0.05647 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40570E-07
Largest S eigenvalue : 9.82361E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.90D-07 7.98D-07 1.84D-06 2.27D-06 3.30D-06 7.99D-06
8.38D-06 9.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 19984.6
Time prior to 1st pass: 19984.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8854320831 -3.94D+03 1.44D-05 1.88D-05 20163.3
d= 0,ls=0.0,diis 2 -3034.8854346698 -2.59D-06 1.31D-06 1.56D-07 20342.1
d= 0,ls=0.0,diis 3 -3034.8854346913 -2.15D-08 5.76D-07 1.44D-07 20520.8
Total DFT energy = -3034.885434691343
One electron energy = -6000.248546599225
Coulomb energy = 2219.462695271646
Exchange-Corr. energy = -156.897713458165
Nuclear repulsion energy = 902.798130094401
Numeric. integr. density = 110.000011151306
Total iterative time = 536.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828847D+02
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251645D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051407 8 Br s
209 -0.047515 8 Br s 229 0.026715 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025846 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633373D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998979 8 Br px 212 -0.045284 8 Br py
213 0.033590 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633028D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999564 8 Br pz 211 -0.033831 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633012D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999214 8 Br py 211 0.045072 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917647D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040218 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025486D+01
MO Center= -2.3D+00, 1.5D+00, -9.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452607 2 C s
39 0.045929 2 C s 35 0.039294 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023910D+01
MO Center= 6.0D-01, -8.9D-01, -7.7D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452531 7 C s
184 0.044244 7 C s 180 0.036519 7 C s
198 -0.029244 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020705D+01
MO Center= -1.0D-01, 3.5D-01, -2.5D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564812 6 C s 147 0.452112 6 C s
151 0.043536 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020124D+01
MO Center= -1.5D+00, 2.8D-01, -7.5D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564738 12 C s 361 0.452046 12 C s
365 0.042928 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019327D+01
MO Center= -6.2D-02, -2.1D+00, -3.6D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564039 9 C s 274 0.451821 9 C s
282 0.041525 9 C s 278 0.039631 9 C s
302 0.035285 10 C s 303 0.028358 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019029D+01
MO Center= -2.2D-01, 2.8D+00, -1.8D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562274 4 C s 89 0.450487 4 C s
59 0.053901 3 C s 97 0.047248 4 C s
60 0.043271 3 C s 93 0.036425 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018921D+01
MO Center= -1.5D+00, -2.1D+00, -8.5D-02, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555711 10 C s 303 0.445220 10 C s
331 0.096645 11 C s 332 0.077499 11 C s
311 0.050835 10 C s 307 0.036243 10 C s
273 -0.035117 9 C s 274 -0.028021 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018759D+01
MO Center= -1.6D+00, 2.7D+00, -6.8D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562531 3 C s 60 0.450559 3 C s
88 -0.053947 4 C s 89 -0.043133 4 C s
68 0.041853 3 C s 64 0.040740 3 C s
155 0.027058 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018719D+01
MO Center= -2.2D+00, -1.0D+00, -1.0D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556715 11 C s 332 0.445854 11 C s
302 -0.096691 10 C s 303 -0.077370 10 C s
336 0.041019 11 C s 340 0.035474 11 C s
184 0.028233 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017993D+01
MO Center= 5.3D-01, 1.6D+00, 2.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564856 5 C s 118 0.452344 5 C s
122 0.043170 5 C s 126 0.031184 5 C s
184 0.030247 7 C s 39 0.029618 2 C s
157 0.028628 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701196D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943134 8 Br s 208 0.063572 8 Br s
209 -0.025643 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530043D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.029212 8 Br px 217 0.108360 8 Br px
210 -0.053101 8 Br s 215 -0.044923 8 Br py
189 0.044482 7 C px 256 -0.038473 8 Br fxyy
258 -0.038555 8 Br fxzz 253 -0.036287 8 Br fxxx
216 0.034582 8 Br pz 223 0.033996 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518906D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006914 8 Br pz 219 0.065286 8 Br pz
222 0.035999 8 Br pz 214 -0.034045 8 Br px
Vector 20 Occ=2.000000D+00 E=-6.518502D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013258 8 Br py 218 0.077392 8 Br py
214 0.044072 8 Br px 221 0.032174 8 Br py
259 -0.028185 8 Br fyyy 261 -0.028143 8 Br fyzz
254 -0.026705 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645013D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.962113 8 Br dxx 234 -0.495044 8 Br dzz
232 -0.467505 8 Br dyy 230 -0.116053 8 Br dxy
231 0.098142 8 Br dxz 235 0.082813 8 Br dxx
240 -0.044971 8 Br dzz 238 -0.042620 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641846D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.669202 8 Br dxz 237 0.144307 8 Br dxz
233 -0.072822 8 Br dyz 229 -0.056530 8 Br dxx
234 0.056171 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.641547D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.667864 8 Br dxy 236 0.144634 8 Br dxy
232 -0.070238 8 Br dyy 229 0.067376 8 Br dxx
233 0.055698 8 Br dyz
Vector 24 Occ=2.000000D+00 E=-2.632633D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.843546 8 Br dyy 234 -0.828741 8 Br dzz
230 0.073796 8 Br dxy 238 0.072126 8 Br dyy
240 -0.070700 8 Br dzz 231 0.055789 8 Br dxz
233 0.026014 8 Br dyz
Vector 25 Occ=2.000000D+00 E=-2.632632D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.672551 8 Br dyz 239 0.142695 8 Br dyz
231 0.071662 8 Br dxz 230 -0.057234 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.082261D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506267 1 O s 10 0.357720 1 O s
2 -0.172263 1 O s 35 0.138950 2 C s
39 0.126127 2 C s 1 -0.111638 1 O s
155 0.101562 6 C s 40 0.088250 2 C px
389 0.088431 13 H s 68 -0.083119 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951559D-01
MO Center= -5.4D-01, -4.3D-02, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236287 6 C s 365 0.205727 12 C s
180 0.199555 7 C s 278 0.154025 9 C s
336 0.141191 11 C s 122 0.133709 5 C s
307 0.130933 10 C s 207 0.114417 8 Br s
35 0.103383 2 C s 93 0.103691 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438677D-01
MO Center= -4.9D-01, 6.3D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210020 4 C s 64 0.208230 3 C s
278 -0.183512 9 C s 180 -0.177282 7 C s
207 -0.171331 8 Br s 35 0.164370 2 C s
122 0.146663 5 C s 307 -0.134237 10 C s
209 -0.122593 8 Br s 68 0.087739 3 C s
Vector 29 Occ=2.000000D+00 E=-8.141865D-01
MO Center= 1.0D-01, -6.4D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360038 8 Br s 209 0.259344 8 Br s
336 -0.229265 11 C s 307 -0.176195 10 C s
365 -0.161274 12 C s 180 0.148519 7 C s
208 0.135097 8 Br s 122 0.125369 5 C s
340 -0.086017 11 C s 332 0.085137 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625331D-01
MO Center= -8.4D-01, 1.9D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227271 12 C s 278 -0.221977 9 C s
93 -0.205447 4 C s 307 -0.202536 10 C s
64 -0.180618 3 C s 151 0.159462 6 C s
207 0.105915 8 Br s 282 -0.085337 9 C s
361 -0.084339 12 C s 274 0.082763 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601802D-01
MO Center= -1.4D-01, 7.7D-01, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.320915 8 Br s 35 0.225122 2 C s
122 -0.220306 5 C s 209 0.220251 8 Br s
151 -0.212181 6 C s 64 0.176198 3 C s
208 0.126215 8 Br s 6 -0.104192 1 O s
126 -0.085092 5 C s 118 0.081502 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223252D-01
MO Center= -3.9D-01, -2.1D-01, -3.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265636 8 Br s 336 0.232020 11 C s
209 0.190060 8 Br s 180 -0.178206 7 C s
278 -0.168455 9 C s 122 0.157216 5 C s
35 -0.145875 2 C s 93 0.138663 4 C s
307 0.130760 10 C s 208 0.104795 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.527974D-01
MO Center= -1.3D+00, 7.6D-01, -6.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211476 3 C s 278 -0.187436 9 C s
122 -0.157875 5 C s 35 -0.146677 2 C s
68 0.125685 3 C s 151 0.119347 6 C s
7 -0.113647 1 O px 37 0.111384 2 C py
336 0.108890 11 C s 8 0.094699 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359497D-01
MO Center= -8.3D-01, 3.5D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233179 4 C s 307 -0.230766 10 C s
35 -0.122106 2 C s 180 0.116887 7 C s
151 -0.114441 6 C s 365 0.113905 12 C s
122 -0.108582 5 C s 338 0.096820 11 C py
124 0.095104 5 C py 336 0.091443 11 C s
Vector 35 Occ=2.000000D+00 E=-6.060878D-01
MO Center= -1.4D+00, 3.7D-01, -7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184074 7 C s 365 -0.182513 12 C s
7 0.170999 1 O px 207 -0.137393 8 Br s
152 0.134817 6 C px 336 0.132273 11 C s
11 0.127815 1 O px 3 0.117074 1 O px
36 -0.110272 2 C px 278 -0.097064 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593722D-01
MO Center= -1.2D+00, 5.3D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162849 11 C s 122 0.148472 5 C s
307 -0.137158 10 C s 93 -0.127493 4 C s
7 -0.120503 1 O px 8 0.110507 1 O py
182 -0.109489 7 C py 151 -0.107213 6 C s
279 0.105091 9 C px 390 0.093495 13 H s
Vector 37 Occ=2.000000D+00 E=-5.262462D-01
MO Center= -1.1D+00, 1.9D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123021 11 C px 65 0.117232 3 C px
367 0.114181 12 C py 450 0.101783 19 H s
94 -0.101055 4 C px 308 -0.098425 10 C px
180 0.097505 7 C s 207 -0.089861 8 Br s
420 -0.089914 16 H s 333 -0.089166 11 C px
Vector 38 Occ=2.000000D+00 E=-5.200824D-01
MO Center= -9.3D-01, 5.7D-01, -5.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153638 3 C py 280 -0.135625 9 C py
400 0.133897 14 H s 35 -0.127758 2 C s
124 -0.120964 5 C py 180 -0.119437 7 C s
430 0.111206 17 H s 62 0.110272 3 C py
338 0.110537 11 C py 64 0.107769 3 C s
Vector 39 Occ=2.000000D+00 E=-4.924961D-01
MO Center= -7.6D-01, 7.1D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140298 5 C px 7 -0.119092 1 O px
36 0.112922 2 C px 153 -0.113134 6 C py
309 -0.106054 10 C py 95 0.101003 4 C py
119 0.100857 5 C px 182 0.101250 7 C py
420 0.098494 16 H s 366 -0.096785 12 C px
Vector 40 Occ=2.000000D+00 E=-4.689096D-01
MO Center= -1.1D+00, 1.1D-01, -6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140062 9 C px 308 -0.134897 10 C px
366 0.132948 12 C px 94 0.125819 4 C px
152 -0.125398 6 C px 65 -0.105279 3 C px
7 0.104237 1 O px 275 0.097946 9 C px
304 -0.093887 10 C px 430 0.094151 17 H s
Vector 41 Occ=2.000000D+00 E=-4.484672D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156212 7 C py 66 -0.139556 3 C py
280 -0.139078 9 C py 367 -0.121399 12 C py
37 0.116317 2 C py 338 0.113074 11 C py
178 0.111647 7 C py 400 -0.110040 14 H s
62 -0.098877 3 C py 276 -0.098494 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360804D-01
MO Center= -2.1D+00, 1.1D+00, -9.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239870 1 O pz 13 0.209485 1 O pz
38 0.195138 2 C pz 5 0.163961 1 O pz
368 0.135988 12 C pz 34 0.126781 2 C pz
42 0.107848 2 C pz 67 0.101736 3 C pz
154 0.100874 6 C pz 364 0.086074 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.284012D-01
MO Center= -5.5D-01, -5.0D-01, -4.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191818 11 C px 181 0.174910 7 C px
220 -0.172426 8 Br px 217 -0.157260 8 Br px
450 -0.137141 19 H s 333 0.133288 11 C px
177 0.115992 7 C px 449 -0.115301 19 H s
184 0.106199 7 C s 207 -0.104663 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.218759D-01
MO Center= -8.9D-01, 8.1D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196258 4 C py 309 0.160252 10 C py
124 -0.154809 5 C py 91 0.138359 4 C py
410 0.121591 15 H s 99 0.118814 4 C py
305 0.112430 10 C py 120 -0.110927 5 C py
338 -0.107154 11 C py 409 0.107342 15 H s
Vector 45 Occ=2.000000D+00 E=-4.066521D-01
MO Center= -1.3D+00, 3.2D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181552 1 O py 10 -0.161482 1 O s
12 0.143760 1 O py 123 -0.140966 5 C px
4 0.127551 1 O py 6 -0.124089 1 O s
280 0.120309 9 C py 430 -0.113035 17 H s
420 -0.100518 16 H s 119 -0.099469 5 C px
Vector 46 Occ=2.000000D+00 E=-3.928121D-01
MO Center= -9.7D-01, -1.1D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220075 1 O pz 13 0.194240 1 O pz
183 -0.175829 7 C pz 5 0.150376 1 O pz
154 -0.142576 6 C pz 281 -0.132670 9 C pz
179 -0.112609 7 C pz 187 -0.112075 7 C pz
219 -0.101859 8 Br pz 310 -0.098434 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.876682D-01
MO Center= -7.9D-01, 7.4D-01, -4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.171990 4 C px 65 0.166024 3 C px
8 0.142788 1 O py 12 0.119304 1 O py
90 -0.119279 4 C px 61 0.117461 3 C px
123 0.114716 5 C px 220 0.113847 8 Br px
181 -0.108380 7 C px 7 0.106784 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596727D-01
MO Center= -7.9D-01, 3.0D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167244 2 C py 41 0.126840 2 C py
153 0.124824 6 C py 182 -0.123104 7 C py
338 0.123378 11 C py 367 -0.121346 12 C py
95 0.119510 4 C py 33 0.115900 2 C py
66 -0.113321 3 C py 124 -0.113038 5 C py
Vector 49 Occ=2.000000D+00 E=-3.509929D-01
MO Center= -5.5D-01, -1.8D-02, -4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150297 6 C px 366 -0.137318 12 C px
220 0.136366 8 Br px 337 0.126085 11 C px
217 0.123002 8 Br px 279 0.107571 9 C px
148 0.106506 6 C px 308 -0.104863 10 C px
450 -0.102769 19 H s 362 -0.096552 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392403D-01
MO Center= -7.5D-01, 1.1D+00, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192111 4 C pz 9 -0.167160 1 O pz
125 0.163162 5 C pz 13 -0.153785 1 O pz
67 0.141322 3 C pz 100 0.140031 4 C pz
92 0.124860 4 C pz 129 0.116388 5 C pz
281 -0.115398 9 C pz 5 -0.114622 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.215568D-01
MO Center= 3.0D-01, -8.1D-01, -1.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297079 8 Br pz 222 0.228247 8 Br pz
339 -0.172596 11 C pz 225 0.167731 8 Br pz
310 -0.137738 10 C pz 343 -0.128539 11 C pz
368 -0.121519 12 C pz 335 -0.113148 11 C pz
314 -0.104422 10 C pz 183 0.103638 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927389D-01
MO Center= 2.3D+00, -8.7D-01, 5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417218 8 Br py 221 0.342498 8 Br py
224 0.269824 8 Br py 215 -0.094965 8 Br py
186 -0.076242 7 C py 199 0.061094 7 C dxy
264 0.060542 8 Br fxxy 279 0.058660 9 C px
123 -0.058332 5 C px 269 0.058289 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.662430D-01
MO Center= -5.2D-02, 2.8D-01, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.256587 8 Br pz 222 0.196124 8 Br pz
225 0.177183 8 Br pz 154 -0.172389 6 C pz
67 0.150604 3 C pz 9 -0.143253 1 O pz
13 -0.136039 1 O pz 158 -0.128783 6 C pz
71 0.124572 3 C pz 183 -0.115162 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639856D-01
MO Center= -7.0D-01, -2.2D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.208840 12 C pz 281 0.192730 9 C pz
372 -0.163212 12 C pz 285 0.161101 9 C pz
96 0.149286 4 C pz 310 0.137141 10 C pz
364 -0.136353 12 C pz 154 -0.127324 6 C pz
277 0.127432 9 C pz 100 0.122121 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.199194D-01
MO Center= -8.0D-01, 5.7D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180597 5 C pz 129 0.166768 5 C pz
38 -0.163748 2 C pz 183 -0.153622 7 C pz
42 -0.149955 2 C pz 339 0.140979 11 C pz
13 0.139208 1 O pz 9 0.137481 1 O pz
67 -0.133403 3 C pz 71 -0.129168 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.742339D-02
MO Center= -8.1D-01, 3.9D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339929 7 C pz 347 0.310654 11 C pz
187 0.262402 7 C pz 343 0.246781 11 C pz
42 -0.243463 2 C pz 289 -0.209556 9 C pz
183 0.202482 7 C pz 129 -0.193746 5 C pz
339 0.188273 11 C pz 133 -0.186620 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.469392D-02
MO Center= -8.2D-01, 3.3D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418827 12 C pz 162 -0.379381 6 C pz
104 0.355382 4 C pz 75 -0.345222 3 C pz
318 -0.317928 10 C pz 289 0.295781 9 C pz
100 0.255609 4 C pz 314 -0.252735 10 C pz
158 -0.249281 6 C pz 372 0.243690 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.003209D-02
MO Center= -2.8D+00, 2.0D+00, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.671053 14 H s 74 -1.121153 3 C py
392 1.002253 13 H s 452 0.766605 19 H s
44 0.732473 2 C px 159 -0.701359 6 C s
160 0.702584 6 C px 374 -0.621998 12 C px
344 -0.605532 11 C s 43 -0.576033 2 C s
Vector 59 Occ=0.000000D+00 E=-1.379180D-02
MO Center= 1.2D+00, 1.3D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.723474 8 Br s 189 -1.107784 7 C px
402 -1.111988 14 H s 226 -0.846005 8 Br px
422 -0.787777 16 H s 161 0.743189 6 C py
74 0.684876 3 C py 188 -0.665311 7 C s
375 0.602263 12 C py 442 0.599826 18 H s
Vector 60 Occ=0.000000D+00 E=-1.041287D-04
MO Center= -1.3D-01, -2.0D+00, -3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.550192 7 C px 210 -3.053311 8 Br s
315 -2.476626 10 C s 442 2.393828 18 H s
432 2.165896 17 H s 287 -2.037508 9 C px
317 1.713224 10 C py 422 1.663541 16 H s
72 -1.495479 3 C s 188 1.304847 7 C s
Vector 61 Occ=0.000000D+00 E= 4.117682D-03
MO Center= -9.2D-01, 2.6D+00, -4.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.071933 15 H s 103 -1.886392 4 C py
402 1.465608 14 H s 452 -1.362190 19 H s
44 -1.318816 2 C px 102 -1.305405 4 C px
375 -1.311905 12 C py 442 -1.231573 18 H s
392 -1.006703 13 H s 161 -0.936357 6 C py
Vector 62 Occ=0.000000D+00 E= 1.584909D-02
MO Center= -6.6D-01, 5.7D-01, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.755329 6 C pz 133 0.749873 5 C pz
191 0.637440 7 C pz 46 0.360792 2 C pz
42 0.345146 2 C pz 347 0.339717 11 C pz
104 -0.325790 4 C pz 289 -0.313465 9 C pz
129 0.281725 5 C pz 158 -0.250391 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.119086D-02
MO Center= -7.3D-01, -1.6D+00, -5.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.831511 17 H s 288 2.869297 9 C py
442 -2.724479 18 H s 210 -2.437292 8 Br s
287 -2.310867 9 C px 452 -2.242328 19 H s
412 -2.125564 15 H s 317 -2.096729 10 C py
189 2.078507 7 C px 101 1.924519 4 C s
Vector 64 Occ=0.000000D+00 E= 2.428845D-02
MO Center= -6.2D-01, 9.1D-01, -3.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.746117 16 H s 402 -3.689190 14 H s
131 -3.397652 5 C px 345 3.330602 11 C px
452 3.267796 19 H s 374 -2.283221 12 C px
74 2.181437 3 C py 442 -1.876742 18 H s
73 -1.862440 3 C px 432 -1.844272 17 H s
Vector 65 Occ=0.000000D+00 E= 4.063099D-02
MO Center= -5.8D-01, 1.1D+00, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.646903 14 H s 74 -2.662650 3 C py
101 2.386895 4 C s 210 2.283476 8 Br s
412 -1.846308 15 H s 392 -1.758223 13 H s
345 1.406864 11 C px 442 -1.412247 18 H s
44 -1.377156 2 C px 130 1.333014 5 C s
Vector 66 Occ=0.000000D+00 E= 4.232880D-02
MO Center= 2.4D-01, -2.9D-01, 2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.695258 12 C pz 162 -1.348729 6 C pz
191 1.215351 7 C pz 347 -1.086222 11 C pz
228 -1.000294 8 Br pz 46 -0.881494 2 C pz
289 -0.885848 9 C pz 219 0.525239 8 Br pz
225 0.465738 8 Br pz 318 0.421687 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.840543D-02
MO Center= -4.5D-01, -1.2D+00, -4.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.926800 19 H s 210 4.725577 8 Br s
442 4.426058 18 H s 189 -3.276462 7 C px
345 -3.221192 11 C px 130 -3.142116 5 C s
317 3.056280 10 C py 422 3.055707 16 H s
131 -2.900739 5 C px 315 2.691604 10 C s
Vector 68 Occ=0.000000D+00 E= 5.185189D-02
MO Center= 5.0D-01, 7.5D-01, 2.0D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.255848 15 H s 210 4.759461 8 Br s
402 -4.397106 14 H s 189 -4.290929 7 C px
432 3.851634 17 H s 103 -3.652081 4 C py
422 -3.481998 16 H s 442 -2.544331 18 H s
74 2.531608 3 C py 131 2.039165 5 C px
Vector 69 Occ=0.000000D+00 E= 6.320984D-02
MO Center= -1.0D-01, 6.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.712707 12 C pz 228 1.241487 8 Br pz
347 -1.234113 11 C pz 46 -0.945961 2 C pz
75 -0.804735 3 C pz 318 0.744152 10 C pz
191 -0.725292 7 C pz 104 0.544195 4 C pz
219 -0.485204 8 Br pz 225 -0.471693 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.657398D-02
MO Center= -6.9D-01, 1.3D-01, -4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.434387 10 C pz 104 1.412396 4 C pz
289 -1.320744 9 C pz 191 1.302837 7 C pz
46 1.203427 2 C pz 75 -1.167772 3 C pz
376 -0.498017 12 C pz 228 -0.447729 8 Br pz
162 -0.418867 6 C pz 133 -0.338576 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.913762D-02
MO Center= -7.6D-01, 4.2D-01, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.257684 6 C pz 376 -4.054932 12 C pz
191 -2.675843 7 C pz 46 2.545413 2 C pz
133 -1.849235 5 C pz 347 1.676303 11 C pz
75 -1.658827 3 C pz 289 1.584357 9 C pz
104 0.439122 4 C pz 225 0.414423 8 Br pz
Vector 72 Occ=0.000000D+00 E= 7.316293D-02
MO Center= -1.9D-02, 3.3D-01, -2.5D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.285912 8 Br s 189 -5.761064 7 C px
44 4.279326 2 C px 188 -4.252894 7 C s
102 3.358138 4 C px 412 -3.006471 15 H s
373 -2.929602 12 C s 315 2.902873 10 C s
226 -2.756779 8 Br px 130 -2.621506 5 C s
Vector 73 Occ=0.000000D+00 E= 7.830769D-02
MO Center= 9.6D-02, -2.3D-01, -1.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.023517 10 C s 189 4.993597 7 C px
442 4.545784 18 H s 402 -4.024435 14 H s
317 3.778854 10 C py 412 3.721508 15 H s
188 3.485017 7 C s 287 -3.357709 9 C px
74 2.884545 3 C py 130 2.778734 5 C s
Vector 74 Occ=0.000000D+00 E= 8.637521D-02
MO Center= -4.5D-01, 6.6D-01, -3.7D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.325099 10 C s 210 -6.563111 8 Br s
101 -6.501924 4 C s 189 5.888783 7 C px
73 5.022906 3 C px 344 4.339917 11 C s
130 -4.075859 5 C s 422 -3.765876 16 H s
316 2.411137 10 C px 72 2.283961 3 C s
Vector 75 Occ=0.000000D+00 E= 9.057791D-02
MO Center= -2.0D+00, 1.6D+00, -8.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.504849 7 C px 160 -5.439459 6 C px
44 -5.373296 2 C px 374 4.910976 12 C px
210 -4.801271 8 Br s 402 -4.281783 14 H s
74 4.160975 3 C py 161 3.622944 6 C py
422 -3.244736 16 H s 344 3.099287 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003794D-01
MO Center= 2.7D-01, -1.7D-01, -1.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.915449 10 C s 210 -7.950124 8 Br s
130 -7.055789 5 C s 101 -6.478466 4 C s
102 5.005008 4 C px 422 4.824315 16 H s
412 -4.188064 15 H s 344 4.155737 11 C s
373 -3.929982 12 C s 72 3.660986 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041368D-01
MO Center= -3.5D-01, -8.0D-01, -4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.872169 12 C pz 162 3.580208 6 C pz
46 2.834384 2 C pz 347 2.076416 11 C pz
133 -2.062770 5 C pz 191 -1.552961 7 C pz
75 -1.532947 3 C pz 228 1.098700 8 Br pz
318 -1.088367 10 C pz 104 0.931011 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089779D-01
MO Center= -9.0D-01, 4.0D+00, -3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.567126 15 H s 402 5.748397 14 H s
103 -5.461658 4 C py 74 -4.270951 3 C py
375 -4.087440 12 C py 161 -3.765636 6 C py
102 -3.449005 4 C px 315 -3.173026 10 C s
72 -3.000380 3 C s 44 -2.974585 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111491D-01
MO Center= -1.5D+00, -3.1D+00, -9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.687655 10 C s 189 8.881009 7 C px
317 7.140185 10 C py 442 7.071766 18 H s
287 -6.926074 9 C px 210 -6.035963 8 Br s
72 -5.277888 3 C s 432 4.854821 17 H s
344 -4.182903 11 C s 346 -3.517092 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114729D-01
MO Center= -1.9D-01, 7.9D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.363679 6 C pz 191 -2.323994 7 C pz
133 -1.972947 5 C pz 289 1.749645 9 C pz
376 -1.386749 12 C pz 75 1.189743 3 C pz
318 -0.708041 10 C pz 228 0.676260 8 Br pz
104 0.473423 4 C pz 71 -0.424014 3 C pz
Vector 81 Occ=0.000000D+00 E= 1.155776D-01
MO Center= -2.7D-01, 9.8D-02, -3.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.121232 10 C s 101 -14.436544 4 C s
130 -11.292551 5 C s 73 11.164742 3 C px
287 9.179962 9 C px 72 9.009220 3 C s
344 8.047449 11 C s 210 7.805781 8 Br s
188 -7.753908 7 C s 373 -6.967067 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245374D-01
MO Center= -7.6D-01, 2.5D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.897473 12 C pz 104 1.765300 4 C pz
347 1.493618 11 C pz 191 -1.292116 7 C pz
133 -0.786447 5 C pz 75 -0.687789 3 C pz
162 0.671387 6 C pz 228 0.479958 8 Br pz
318 0.339402 10 C pz 100 -0.301045 4 C pz
Vector 83 Occ=0.000000D+00 E= 1.302442D-01
MO Center= -1.6D+00, -1.6D+00, -8.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.150126 17 H s 288 9.314995 9 C py
345 -9.198165 11 C px 452 -8.799247 19 H s
103 5.183046 4 C py 161 4.868981 6 C py
287 -4.349577 9 C px 131 4.072920 5 C px
412 -3.530682 15 H s 130 3.509489 5 C s
Vector 84 Occ=0.000000D+00 E= 1.323376D-01
MO Center= -6.3D-01, 4.8D-01, -4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.633453 4 C pz 75 -3.100574 3 C pz
318 -3.095628 10 C pz 162 3.054387 6 C pz
133 -2.908142 5 C pz 289 2.401094 9 C pz
376 -2.230580 12 C pz 347 2.186474 11 C pz
46 1.815011 2 C pz 191 -1.534030 7 C pz
Vector 85 Occ=0.000000D+00 E= 1.348250D-01
MO Center= -7.7D-01, -1.0D+00, -5.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.620698 7 C px 345 -5.611013 11 C px
210 -5.482077 8 Br s 374 5.356046 12 C px
160 -4.828653 6 C px 316 4.766359 10 C px
344 4.685440 11 C s 44 -4.341883 2 C px
287 -4.037325 9 C px 402 3.893580 14 H s
Vector 86 Occ=0.000000D+00 E= 1.370583D-01
MO Center= 1.3D-01, 2.2D+00, -8.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.272351 16 H s 74 8.035885 3 C py
402 -7.435742 14 H s 131 -6.740888 5 C px
189 -5.433202 7 C px 130 -4.630666 5 C s
374 -4.587322 12 C px 103 -3.989990 4 C py
210 3.778256 8 Br s 45 -3.393463 2 C py
Vector 87 Occ=0.000000D+00 E= 1.506254D-01
MO Center= -1.2D+00, 4.8D-01, -6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.627794 2 C pz 376 -4.530657 12 C pz
75 -2.994990 3 C pz 289 2.542279 9 C pz
191 -1.939021 7 C pz 162 1.293578 6 C pz
318 -1.156783 10 C pz 133 1.045831 5 C pz
347 0.799613 11 C pz 104 0.611581 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.518734D-01
MO Center= -1.1D+00, 1.2D+00, -5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.876160 8 Br s 44 4.209009 2 C px
432 4.100591 17 H s 73 -3.251492 3 C px
412 3.243514 15 H s 422 -2.919370 16 H s
402 -2.782172 14 H s 374 -2.431268 12 C px
288 2.252322 9 C py 103 -2.197611 4 C py
Vector 89 Occ=0.000000D+00 E= 1.535140D-01
MO Center= 1.4D-01, 1.3D+00, -8.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.661795 10 C s 412 -6.569445 15 H s
130 -5.823694 5 C s 422 5.830088 16 H s
103 5.234067 4 C py 131 -5.058658 5 C px
102 4.766727 4 C px 344 3.717851 11 C s
101 -3.342528 4 C s 72 3.163854 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589331D-01
MO Center= -9.6D-01, -8.7D-01, -6.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.298974 5 C s 315 -10.196771 10 C s
442 -9.972398 18 H s 317 -9.195664 10 C py
101 9.132040 4 C s 432 7.727796 17 H s
422 -7.612090 16 H s 102 -7.527083 4 C px
287 -7.450424 9 C px 452 6.476177 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698318D-01
MO Center= -6.6D-01, 1.2D+00, -3.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.088947 4 C s 422 10.608596 16 H s
103 9.314552 4 C py 131 -8.811448 5 C px
412 -8.437086 15 H s 315 -7.960463 10 C s
345 7.537693 11 C px 74 -7.411110 3 C py
72 -7.366244 3 C s 344 -6.614616 11 C s
Vector 92 Occ=0.000000D+00 E= 1.739007D-01
MO Center= -8.9D-01, -5.1D-01, -5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.130085 11 C pz 376 -3.644082 12 C pz
191 3.041840 7 C pz 318 -2.627684 10 C pz
75 1.395942 3 C pz 228 -0.724262 8 Br pz
104 -0.643056 4 C pz 162 -0.639117 6 C pz
46 -0.615283 2 C pz 133 0.491199 5 C pz
Vector 93 Occ=0.000000D+00 E= 1.764640D-01
MO Center= -2.5D-02, -1.0D+00, -3.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.288040 8 Br s 189 -5.230054 7 C px
317 5.088322 10 C py 288 -4.293477 9 C py
374 -4.047956 12 C px 442 3.978858 18 H s
452 -3.986304 19 H s 345 -3.658661 11 C px
287 -3.399354 9 C px 188 -3.376773 7 C s
Vector 94 Occ=0.000000D+00 E= 1.852144D-01
MO Center= -4.7D-01, 5.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.441567 10 C s 101 -14.871129 4 C s
72 12.518282 3 C s 130 -12.385192 5 C s
287 10.592419 9 C px 373 -9.313691 12 C s
73 8.728615 3 C px 188 -8.644403 7 C s
102 8.267920 4 C px 344 7.817053 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863270D-01
MO Center= -9.3D-01, -4.2D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.113576 10 C s 288 10.246426 9 C py
161 9.865571 6 C py 346 9.358906 11 C py
188 -9.111683 7 C s 74 -8.358579 3 C py
375 -8.149777 12 C py 317 -8.087540 10 C py
103 7.610355 4 C py 45 7.039111 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930561D-01
MO Center= -1.8D-01, 6.7D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.141213 4 C pz 75 4.039766 3 C pz
133 4.020787 5 C pz 46 -3.624892 2 C pz
289 2.939547 9 C pz 318 -2.676249 10 C pz
162 -2.545319 6 C pz 376 2.112956 12 C pz
347 1.700812 11 C pz 191 -1.514350 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.944131D-01
MO Center= -6.5D-01, 9.0D-01, -5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.304220 8 Br s 189 14.898096 7 C px
44 -11.551697 2 C px 188 7.458767 7 C s
72 -7.009078 3 C s 374 6.184636 12 C px
102 -6.065793 4 C px 130 5.842486 5 C s
315 -5.756504 10 C s 74 -5.620530 3 C py
Vector 98 Occ=0.000000D+00 E= 2.022409D-01
MO Center= -8.5D-01, -5.5D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.782814 7 C pz 289 -4.924823 9 C pz
318 4.298162 10 C pz 46 4.086485 2 C pz
75 -3.073331 3 C pz 347 -2.933077 11 C pz
104 2.685899 4 C pz 133 -2.319621 5 C pz
376 -2.250104 12 C pz 228 -0.665679 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.087891D-01
MO Center= 3.4D-01, -1.3D-01, -7.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.119628 7 C px 315 -13.871966 10 C s
210 -13.465928 8 Br s 188 10.069275 7 C s
130 9.332696 5 C s 373 9.135494 12 C s
72 -8.408865 3 C s 102 -8.262522 4 C px
287 -7.955379 9 C px 101 7.206489 4 C s
Vector 100 Occ=0.000000D+00 E= 2.203544D-01
MO Center= -4.3D-01, 8.5D-01, -3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.315777 8 Br s 189 -7.487699 7 C px
73 5.843749 3 C px 161 -5.766313 6 C py
44 -5.625715 2 C px 103 -5.205542 4 C py
317 4.572385 10 C py 132 4.480235 5 C py
344 -4.277242 11 C s 130 -4.211361 5 C s
Vector 101 Occ=0.000000D+00 E= 2.210169D-01
MO Center= 9.7D-01, 8.8D-02, 6.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 17.444752 6 C pz 376 -12.626432 12 C pz
191 -9.847218 7 C pz 133 -8.209980 5 C pz
347 4.812131 11 C pz 289 4.687573 9 C pz
104 4.376446 4 C pz 46 4.135007 2 C pz
318 -3.267066 10 C pz 75 -3.102095 3 C pz
Vector 102 Occ=0.000000D+00 E= 2.249983D-01
MO Center= 8.9D-02, 2.6D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 32.006770 10 C s 101 -22.331733 4 C s
130 -19.940879 5 C s 72 16.605034 3 C s
344 16.613501 11 C s 287 13.079172 9 C px
190 10.378664 7 C py 73 10.201939 3 C px
346 9.949298 11 C py 373 -9.732149 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267871D-01
MO Center= 1.6D-01, 2.2D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.196845 6 C pz 376 -9.056355 12 C pz
191 -6.358068 7 C pz 347 3.787927 11 C pz
46 2.212132 2 C pz 289 2.160784 9 C pz
318 -1.548956 10 C pz 251 -1.314011 8 Br dyz
104 -1.203039 4 C pz 133 -0.957788 5 C pz
Vector 104 Occ=0.000000D+00 E= 2.324741D-01
MO Center= -4.6D-01, 2.9D-02, -3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.255010 10 C s 101 -26.671165 4 C s
130 -23.084352 5 C s 72 19.248611 3 C s
190 14.936544 7 C py 344 14.930254 11 C s
73 13.555291 3 C px 373 -13.553983 12 C s
287 13.171944 9 C px 188 -11.551104 7 C s
Vector 105 Occ=0.000000D+00 E= 2.371778D-01
MO Center= -3.7D-01, 7.5D-02, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.727015 10 C s 374 9.715829 12 C px
101 -9.108100 4 C s 160 -8.144568 6 C px
344 7.608709 11 C s 131 6.647355 5 C px
73 6.591259 3 C px 189 6.408805 7 C px
159 5.559509 6 C s 287 4.849541 9 C px
Vector 106 Occ=0.000000D+00 E= 2.423041D-01
MO Center= -6.3D-01, 7.9D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.197445 10 C s 101 17.017038 4 C s
189 -14.769877 7 C px 130 12.635942 5 C s
210 9.098132 8 Br s 375 -8.840571 12 C py
344 -8.688453 11 C s 72 -6.422744 3 C s
316 -6.326756 10 C px 73 -5.883173 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449224D-01
MO Center= -1.2D+00, -6.0D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.460471 7 C px 315 -8.221856 10 C s
317 7.817537 10 C py 375 7.400590 12 C py
287 -6.878204 9 C px 346 -5.910175 11 C py
345 5.745545 11 C px 210 -5.318523 8 Br s
422 -5.313534 16 H s 130 5.059386 5 C s
Vector 108 Occ=0.000000D+00 E= 2.581058D-01
MO Center= -9.6D-01, 6.1D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.343807 10 C s 101 -15.869065 4 C s
161 13.785033 6 C py 130 -10.351750 5 C s
188 -10.323322 7 C s 72 10.256532 3 C s
288 9.280305 9 C py 344 9.319329 11 C s
373 -8.345593 12 C s 287 7.452981 9 C px
Vector 109 Occ=0.000000D+00 E= 2.622298D-01
MO Center= -1.3D+00, 7.2D-01, -8.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.261151 10 C s 189 -18.627808 7 C px
130 -17.857997 5 C s 72 16.048055 3 C s
287 15.733800 9 C px 101 -15.130532 4 C s
160 14.586755 6 C px 373 -13.334949 12 C s
374 -11.568003 12 C px 73 11.183279 3 C px
Vector 110 Occ=0.000000D+00 E= 2.631447D-01
MO Center= 1.2D+00, -4.4D-01, 1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -4.031213 10 C s 162 3.714896 6 C pz
189 3.084345 7 C px 130 2.963695 5 C s
72 -2.701600 3 C s 101 2.706808 4 C s
376 -2.710428 12 C pz 287 -2.680447 9 C px
160 -2.265648 6 C px 373 2.245533 12 C s
Vector 111 Occ=0.000000D+00 E= 2.772383D-01
MO Center= -2.6D-01, -1.5D-01, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.427159 10 C s 344 15.795008 11 C s
101 -15.101311 4 C s 161 15.030014 6 C py
287 12.610459 9 C px 45 12.058875 2 C py
346 11.525089 11 C py 73 10.964052 3 C px
188 -10.948755 7 C s 131 10.865069 5 C px
Vector 112 Occ=0.000000D+00 E= 2.824990D-01
MO Center= -1.7D+00, 7.4D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.016655 2 C pz 376 -6.832116 12 C pz
75 -3.283841 3 C pz 17 -2.516709 1 O pz
347 2.309591 11 C pz 162 2.066355 6 C pz
104 1.728660 4 C pz 133 -1.402642 5 C pz
225 1.175052 8 Br pz 318 -1.130685 10 C pz
Vector 113 Occ=0.000000D+00 E= 2.837482D-01
MO Center= -1.3D+00, 8.5D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -10.208064 12 C px 44 9.573328 2 C px
189 -9.248924 7 C px 160 9.102366 6 C px
73 -8.528527 3 C px 39 5.915147 2 C s
101 5.663771 4 C s 315 -4.631267 10 C s
132 -4.304889 5 C py 286 4.154069 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915711D-01
MO Center= -1.3D+00, -6.2D-02, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.167330 4 C s 315 -16.424295 10 C s
130 11.562077 5 C s 344 -10.884159 11 C s
189 -10.751977 7 C px 74 -10.154682 3 C py
103 10.050988 4 C py 72 -9.540512 3 C s
316 -8.506994 10 C px 73 -7.496037 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978670D-01
MO Center= -4.0D-01, 7.7D-01, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.600153 10 C s 101 -15.594261 4 C s
130 -15.273744 5 C s 375 10.335131 12 C py
102 10.212422 4 C px 73 8.808933 3 C px
344 8.821434 11 C s 190 8.596375 7 C py
72 7.236978 3 C s 374 7.203653 12 C px
Vector 116 Occ=0.000000D+00 E= 3.029670D-01
MO Center= -4.1D-01, -1.3D-01, -4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.188710 2 C px 375 9.620364 12 C py
189 -9.495435 7 C px 345 -8.254092 11 C px
160 8.124535 6 C px 374 -8.091741 12 C px
102 7.800250 4 C px 315 7.654421 10 C s
103 7.597161 4 C py 130 -7.341241 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152869D-01
MO Center= 5.0D-01, 3.3D-01, -1.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 29.177268 10 C s 130 -17.651405 5 C s
287 16.169419 9 C px 72 14.744060 3 C s
102 13.209473 4 C px 101 -13.120303 4 C s
373 -12.592899 12 C s 188 -11.984507 7 C s
189 -10.633184 7 C px 210 10.456352 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.153382D-01
MO Center= -8.3D-01, 3.3D-01, -5.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 12.650159 3 C py 315 12.703742 10 C s
130 -12.023036 5 C s 131 -11.666479 5 C px
101 -11.265143 4 C s 375 10.511619 12 C py
287 9.612428 9 C px 317 9.649132 10 C py
72 9.479007 3 C s 102 8.931465 4 C px
Vector 119 Occ=0.000000D+00 E= 3.243380D-01
MO Center= -1.5D+00, -6.2D-01, -7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.410247 10 C s 101 -18.078174 4 C s
130 -15.442942 5 C s 317 14.898330 10 C py
344 14.638977 11 C s 73 14.522661 3 C px
316 13.206015 10 C px 442 11.693828 18 H s
374 10.498625 12 C px 45 10.208970 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266558D-01
MO Center= -1.2D+00, -1.5D-02, -6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.505209 4 C s 210 -8.895825 8 Br s
130 7.954919 5 C s 14 -7.590766 1 O s
103 7.520359 4 C py 317 -7.531184 10 C py
190 -7.029122 7 C py 72 -6.946922 3 C s
288 6.433293 9 C py 74 -6.374780 3 C py
Vector 121 Occ=0.000000D+00 E= 3.290098D-01
MO Center= 1.2D+00, -6.4D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.307236 8 Br pz 191 4.024263 7 C pz
219 -3.021455 8 Br pz 46 2.747348 2 C pz
162 -2.330107 6 C pz 272 2.185941 8 Br fzzz
376 -2.167168 12 C pz 265 2.105168 8 Br fxxz
270 2.111725 8 Br fyyz 216 -1.835263 8 Br pz
Vector 122 Occ=0.000000D+00 E= 3.398536D-01
MO Center= -1.4D-01, 6.7D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.898589 6 C py 190 -8.896910 7 C py
103 8.097121 4 C py 288 7.822340 9 C py
130 6.821021 5 C s 101 6.497252 4 C s
132 -6.408725 5 C py 282 -6.376680 9 C s
72 -5.941792 3 C s 432 5.377980 17 H s
Vector 123 Occ=0.000000D+00 E= 3.486020D-01
MO Center= 4.8D-01, -4.3D-01, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.852073 7 C px 374 7.602323 12 C px
160 -7.537647 6 C px 184 -5.915712 7 C s
344 5.067197 11 C s 159 4.725184 6 C s
188 4.664498 7 C s 210 -4.575452 8 Br s
14 -4.406696 1 O s 44 -4.425936 2 C px
Vector 124 Occ=0.000000D+00 E= 3.614054D-01
MO Center= -2.3D-01, 4.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.489625 7 C px 317 8.555569 10 C py
375 8.531515 12 C py 14 -7.806742 1 O s
188 7.566387 7 C s 346 -7.419557 11 C py
422 -7.294718 16 H s 126 7.163910 5 C s
160 -6.754631 6 C px 374 6.769890 12 C px
Vector 125 Occ=0.000000D+00 E= 3.653291D-01
MO Center= -6.6D-01, 2.2D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.465655 10 C s 131 -6.505138 5 C px
422 6.295932 16 H s 375 -5.498260 12 C py
374 5.413266 12 C px 344 5.240741 11 C s
161 4.867128 6 C py 45 4.833149 2 C py
44 -4.550941 2 C px 189 4.100787 7 C px
Vector 126 Occ=0.000000D+00 E= 3.782563D-01
MO Center= -1.1D+00, 3.5D-01, -6.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.545764 8 Br s 189 14.379890 7 C px
103 10.921617 4 C py 14 9.796461 1 O s
101 9.487404 4 C s 375 -9.401754 12 C py
315 -8.059650 10 C s 130 7.715912 5 C s
345 7.586501 11 C px 44 7.513895 2 C px
Vector 127 Occ=0.000000D+00 E= 3.939565D-01
MO Center= -7.2D-01, -2.9D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.138765 7 C px 210 -19.749002 8 Br s
374 10.363492 12 C px 44 -9.755591 2 C px
160 -8.657400 6 C px 188 8.294786 7 C s
102 -7.493900 4 C px 72 -7.078648 3 C s
311 -6.844124 10 C s 16 -5.559739 1 O py
Vector 128 Occ=0.000000D+00 E= 4.100190D-01
MO Center= -4.9D-01, 5.1D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.170431 7 C px 44 -8.889536 2 C px
210 -8.015592 8 Br s 374 7.779166 12 C px
160 -7.577336 6 C px 14 -5.535965 1 O s
373 4.343711 12 C s 188 4.085962 7 C s
159 3.804552 6 C s 131 3.608189 5 C px
Vector 129 Occ=0.000000D+00 E= 4.249992D-01
MO Center= -6.3D-01, -6.2D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.407901 12 C px 155 7.706352 6 C s
160 7.495389 6 C px 131 -6.026813 5 C px
344 -5.822025 11 C s 369 5.848654 12 C s
14 -5.478569 1 O s 345 5.149385 11 C px
375 4.717909 12 C py 422 4.291714 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306820D-01
MO Center= -7.2D-01, 1.0D+00, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.174029 10 C s 101 -13.130795 4 C s
130 -9.604101 5 C s 72 8.793933 3 C s
375 8.730423 12 C py 344 8.498494 11 C s
155 -7.236581 6 C s 102 6.613310 4 C px
316 6.528620 10 C px 190 6.490599 7 C py
Vector 131 Occ=0.000000D+00 E= 4.339383D-01
MO Center= -6.8D-01, -2.1D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.957993 8 Br s 288 -6.646551 9 C py
315 -6.033953 10 C s 14 -5.152334 1 O s
97 5.075849 4 C s 391 4.780339 13 H s
189 -4.735750 7 C px 282 4.637621 9 C s
161 -4.599137 6 C py 346 -4.205106 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480269D-01
MO Center= -9.4D-02, 6.0D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.763726 8 Br s 189 -13.921873 7 C px
188 -8.204817 7 C s 155 6.930088 6 C s
374 -6.267177 12 C px 72 5.757643 3 C s
373 -5.661202 12 C s 315 5.529788 10 C s
44 4.944745 2 C px 68 -4.922241 3 C s
Vector 133 Occ=0.000000D+00 E= 4.647105D-01
MO Center= -9.0D-01, 9.1D-01, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.150632 2 C px 39 -7.681276 2 C s
14 6.602129 1 O s 315 -5.422413 10 C s
73 -5.257894 3 C px 184 5.176170 7 C s
131 -5.005049 5 C px 374 -4.818455 12 C px
189 4.666838 7 C px 287 -4.180816 9 C px
Vector 134 Occ=0.000000D+00 E= 4.724934D-01
MO Center= -4.0D-01, 6.6D-01, -3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.849244 7 C pz 162 2.789937 6 C pz
376 -1.374566 12 C pz 133 -1.159293 5 C pz
289 1.023033 9 C pz 46 1.017333 2 C pz
369 0.762994 12 C s 75 -0.735209 3 C pz
225 0.650320 8 Br pz 265 -0.527140 8 Br fxxz
Vector 135 Occ=0.000000D+00 E= 4.740296D-01
MO Center= -4.6D-01, -4.6D-01, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.742211 12 C s 160 9.233986 6 C px
189 -6.458276 7 C px 374 -5.942592 12 C px
282 -5.187642 9 C s 287 5.161592 9 C px
14 -5.050791 1 O s 131 -4.888305 5 C px
68 4.793665 3 C s 223 4.569791 8 Br px
Vector 136 Occ=0.000000D+00 E= 4.754832D-01
MO Center= -1.2D+00, 1.5D-01, -7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.061002 10 C s 344 7.419686 11 C s
101 -7.031518 4 C s 374 6.926033 12 C px
155 -6.337435 6 C s 73 6.064781 3 C px
161 5.561476 6 C py 130 -5.168544 5 C s
160 -5.113030 6 C px 45 4.873805 2 C py
Vector 137 Occ=0.000000D+00 E= 4.853572D-01
MO Center= -7.5D-01, 1.1D+00, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.468890 10 C s 130 -9.858221 5 C s
160 9.717866 6 C px 72 9.183008 3 C s
44 8.289818 2 C px 101 -7.748794 4 C s
374 -7.515558 12 C px 287 7.470039 9 C px
210 -7.121701 8 Br s 190 6.255761 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913757D-01
MO Center= -1.1D-01, -2.9D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.594650 7 C px 210 -17.238272 8 Br s
344 6.311445 11 C s 188 6.128803 7 C s
422 -6.006499 16 H s 282 5.603925 9 C s
160 -5.549733 6 C px 374 5.125307 12 C px
223 5.094441 8 Br px 288 5.119220 9 C py
Vector 139 Occ=0.000000D+00 E= 4.981327D-01
MO Center= -1.1D+00, 2.3D-02, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.513212 11 C s 39 -6.481033 2 C s
126 5.692525 5 C s 184 -5.553607 7 C s
311 -5.132371 10 C s 315 -4.088874 10 C s
101 3.910604 4 C s 282 3.705378 9 C s
74 -3.669339 3 C py 313 -3.683970 10 C py
Vector 140 Occ=0.000000D+00 E= 4.989375D-01
MO Center= -9.8D-01, 9.5D-02, -7.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.203393 2 C pz 126 -1.135735 5 C s
315 1.103642 10 C s 162 1.078962 6 C pz
39 1.038954 2 C s 340 -1.025280 11 C s
184 0.977962 7 C s 101 -0.957546 4 C s
75 -0.908606 3 C pz 133 -0.888951 5 C pz
Vector 141 Occ=0.000000D+00 E= 5.052652D-01
MO Center= -5.8D-01, 1.3D+00, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.240708 5 C s 315 -8.452135 10 C s
97 -5.844062 4 C s 184 -5.659062 7 C s
101 5.242736 4 C s 161 -5.081033 6 C py
422 5.095197 16 H s 14 -4.950576 1 O s
103 4.524956 4 C py 288 -4.176016 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252401D-01
MO Center= -1.2D+00, 2.0D+00, -6.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.981791 3 C pz 191 0.835840 7 C pz
75 -0.761881 3 C pz 162 -0.744970 6 C pz
100 0.632115 4 C pz 67 -0.599514 3 C pz
376 -0.493721 12 C pz 42 0.472966 2 C pz
46 0.458580 2 C pz 96 -0.416143 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.319891D-01
MO Center= -6.4D-01, -1.6D+00, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.674351 12 C pz 162 -1.305224 6 C pz
46 -1.236974 2 C pz 314 -0.906986 10 C pz
285 -0.873730 9 C pz 318 0.817038 10 C pz
347 -0.769843 11 C pz 75 0.747016 3 C pz
191 0.665793 7 C pz 281 0.526840 9 C pz
Vector 144 Occ=0.000000D+00 E= 5.367321D-01
MO Center= -1.2D+00, 3.1D-01, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.533969 10 C s 282 -7.205769 9 C s
126 -6.731780 5 C s 97 6.625749 4 C s
157 5.438881 6 C py 371 -5.442837 12 C py
422 -5.213120 16 H s 131 5.022551 5 C px
68 -4.793148 3 C s 184 4.441400 7 C s
Vector 145 Occ=0.000000D+00 E= 5.436516D-01
MO Center= -1.6D+00, 3.6D-01, -7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.839462 10 C s 101 -15.107341 4 C s
130 -13.995690 5 C s 72 9.689189 3 C s
340 9.022200 11 C s 311 -8.918785 10 C s
73 8.863136 3 C px 373 -8.390258 12 C s
287 7.186416 9 C px 344 7.011202 11 C s
Vector 146 Occ=0.000000D+00 E= 5.442687D-01
MO Center= -6.3D-01, 4.9D-02, -3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.120213 6 C pz 191 -1.046829 7 C pz
46 -0.976233 2 C pz 376 0.700362 12 C pz
267 0.692514 8 Br fxyz 343 -0.672581 11 C pz
285 0.668960 9 C pz 129 -0.651385 5 C pz
71 0.475128 3 C pz 347 0.449366 11 C pz
Vector 147 Occ=0.000000D+00 E= 5.556615D-01
MO Center= -9.2D-01, 3.8D-01, -6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.423397 10 C s 39 6.807955 2 C s
156 6.249803 6 C px 370 6.237512 12 C px
210 5.408356 8 Br s 186 -5.081741 7 C py
41 -4.952209 2 C py 101 -4.882478 4 C s
130 -4.822947 5 C s 282 -4.393339 9 C s
Vector 148 Occ=0.000000D+00 E= 5.630103D-01
MO Center= -8.7D-01, 8.8D-01, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.996766 7 C px 97 -9.603844 4 C s
68 9.404547 3 C s 160 9.108193 6 C px
340 8.981161 11 C s 374 -8.549674 12 C px
126 7.333953 5 C s 344 -6.027427 11 C s
131 -5.505150 5 C px 210 4.701218 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.651488D-01
MO Center= -7.3D-01, 1.6D+00, -3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.171210 12 C pz 162 3.949888 6 C pz
191 -2.755628 7 C pz 46 2.340328 2 C pz
75 -2.068179 3 C pz 104 1.687658 4 C pz
289 1.609541 9 C pz 347 1.232112 11 C pz
100 -1.086399 4 C pz 133 -1.050744 5 C pz
Vector 150 Occ=0.000000D+00 E= 5.869257D-01
MO Center= -6.7D-01, -5.8D-01, -5.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.084011 7 C pz 289 -1.904121 9 C pz
162 -1.656994 6 C pz 285 1.108317 9 C pz
318 1.044823 10 C pz 225 -0.923476 8 Br pz
314 -0.744646 10 C pz 343 -0.555243 11 C pz
42 0.534465 2 C pz 265 0.503445 8 Br fxxz
Vector 151 Occ=0.000000D+00 E= 5.901006D-01
MO Center= -5.8D-01, 2.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.954769 10 C s 189 11.145385 7 C px
344 9.464292 11 C s 39 -8.786195 2 C s
101 -8.550445 4 C s 374 8.542425 12 C px
160 -7.023762 6 C px 210 -6.598310 8 Br s
161 6.551190 6 C py 14 6.274702 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952431D-01
MO Center= -6.5D-01, 5.7D-01, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.828181 12 C pz 162 -1.477238 6 C pz
46 -1.317988 2 C pz 191 1.107266 7 C pz
100 -1.018803 4 C pz 129 0.913321 5 C pz
101 -0.890243 4 C s 104 0.892028 4 C pz
315 0.840382 10 C s 314 0.761044 10 C pz
Vector 153 Occ=0.000000D+00 E= 5.980088D-01
MO Center= -7.8D-01, 3.6D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.680732 4 C s 315 -6.354227 10 C s
130 5.872013 5 C s 210 -5.615755 8 Br s
374 -5.386759 12 C px 68 -5.249854 3 C s
73 -5.225587 3 C px 157 -5.162150 6 C py
282 -5.172873 9 C s 44 4.969868 2 C px
Vector 154 Occ=0.000000D+00 E= 6.104737D-01
MO Center= 2.2D-01, -4.2D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.110634 7 C s 189 8.307087 7 C px
39 8.208338 2 C s 210 -7.973120 8 Br s
223 6.983065 8 Br px 315 -6.594763 10 C s
311 -5.911924 10 C s 287 -5.585041 9 C px
317 5.374239 10 C py 72 -4.514115 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157416D-01
MO Center= -5.4D-01, -1.1D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.912328 6 C pz 376 -2.617767 12 C pz
191 -1.904484 7 C pz 133 -1.862462 5 C pz
314 -1.302776 10 C pz 249 -1.099811 8 Br dxz
42 1.050140 2 C pz 71 -0.995689 3 C pz
343 0.950876 11 C pz 267 0.917333 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.257251D-01
MO Center= 6.4D-01, -3.9D-01, 4.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.450072 8 Br dxz 191 2.134135 7 C pz
243 -1.383649 8 Br dxz 162 -1.222041 6 C pz
187 1.118059 7 C pz 46 0.887857 2 C pz
343 0.847782 11 C pz 42 0.767806 2 C pz
225 -0.723609 8 Br pz 228 -0.632011 8 Br pz
Vector 157 Occ=0.000000D+00 E= 6.314604D-01
MO Center= 1.7D+00, -2.6D-01, 2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.747593 6 C pz 133 2.619401 5 C pz
104 -2.082255 4 C pz 245 1.894065 8 Br dyz
251 -1.791014 8 Br dyz 376 1.658934 12 C pz
191 1.440070 7 C pz 75 1.350109 3 C pz
289 -1.302507 9 C pz 318 1.099365 10 C pz
Vector 158 Occ=0.000000D+00 E= 6.335625D-01
MO Center= -5.2D-01, 5.0D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.906639 5 C s 340 -9.943187 11 C s
39 9.787890 2 C s 68 -9.562609 3 C s
311 8.893202 10 C s 184 -5.161721 7 C s
97 -4.982131 4 C s 287 3.939361 9 C px
375 -3.925016 12 C py 315 3.848629 10 C s
Vector 159 Occ=0.000000D+00 E= 6.407885D-01
MO Center= -5.1D-01, 1.2D+00, -3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.417303 7 C s 189 11.826818 7 C px
68 10.994810 3 C s 287 -7.997436 9 C px
282 -7.561788 9 C s 73 -7.241781 3 C px
190 -7.218440 7 C py 130 7.172219 5 C s
315 -6.984511 10 C s 72 -6.713422 3 C s
Vector 160 Occ=0.000000D+00 E= 6.415522D-01
MO Center= -1.0D+00, 6.3D-01, -6.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.472614 6 C pz 376 -3.331224 12 C pz
191 -2.397445 7 C pz 347 2.330403 11 C pz
318 -1.692446 10 C pz 42 1.524014 2 C pz
289 1.393502 9 C pz 75 1.063653 3 C pz
158 -0.942158 6 C pz 100 0.900272 4 C pz
Vector 161 Occ=0.000000D+00 E= 6.475157D-01
MO Center= -8.5D-01, 1.7D-01, -7.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 2.186071 11 C pz 318 -1.972257 10 C pz
289 1.548927 9 C pz 133 1.514282 5 C pz
376 -1.381963 12 C pz 104 -1.221880 4 C pz
75 1.195134 3 C pz 343 -1.131674 11 C pz
372 1.089554 12 C pz 285 -1.020834 9 C pz
Vector 162 Occ=0.000000D+00 E= 6.485964D-01
MO Center= -1.3D+00, -3.8D-01, -6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.133910 2 C s 282 9.610306 9 C s
317 -5.558664 10 C py 287 5.013374 9 C px
345 4.690174 11 C px 155 -4.646541 6 C s
315 4.552158 10 C s 441 -4.358575 18 H s
184 3.988064 7 C s 442 -3.984421 18 H s
Vector 163 Occ=0.000000D+00 E= 6.553418D-01
MO Center= -6.3D-01, 9.6D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.846037 5 C s 97 10.553494 4 C s
131 -10.522264 5 C px 160 10.506494 6 C px
130 -9.864804 5 C s 374 -9.819421 12 C px
315 9.201987 10 C s 102 8.273223 4 C px
39 -8.076215 2 C s 375 7.982671 12 C py
Vector 164 Occ=0.000000D+00 E= 6.584717D-01
MO Center= -6.3D-01, -1.5D+00, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.391777 10 C py 288 9.333147 9 C py
101 7.284977 4 C s 340 -6.769938 11 C s
369 6.704453 12 C s 184 -6.108142 7 C s
190 -5.982278 7 C py 287 -5.867279 9 C px
130 5.740210 5 C s 431 5.685142 17 H s
Vector 165 Occ=0.000000D+00 E= 6.647289D-01
MO Center= -4.9D-01, 1.3D+00, -3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.431646 10 C s 103 10.957536 4 C py
74 -10.470024 3 C py 344 9.472256 11 C s
282 9.197240 9 C s 45 8.447680 2 C py
161 6.780269 6 C py 39 6.736561 2 C s
402 6.451509 14 H s 73 6.172947 3 C px
Vector 166 Occ=0.000000D+00 E= 6.692942D-01
MO Center= -3.8D-01, 5.9D-01, -4.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.597701 12 C pz 162 -3.625363 6 C pz
46 -2.473343 2 C pz 133 2.427591 5 C pz
104 -1.817992 4 C pz 372 -1.694188 12 C pz
75 1.619752 3 C pz 158 1.138753 6 C pz
129 -1.097703 5 C pz 347 -0.997949 11 C pz
Vector 167 Occ=0.000000D+00 E= 6.725321D-01
MO Center= -6.6D-01, -3.1D-01, -2.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.945766 7 C pz 46 1.787508 2 C pz
187 -1.736956 7 C pz 376 -1.179596 12 C pz
75 -1.138992 3 C pz 289 -1.139254 9 C pz
343 0.900665 11 C pz 318 0.784075 10 C pz
158 0.742990 6 C pz 267 -0.702122 8 Br fxyz
Vector 168 Occ=0.000000D+00 E= 6.759458D-01
MO Center= -2.7D-01, 1.4D+00, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.549111 10 C s 97 15.906365 4 C s
101 -11.827048 4 C s 340 11.339172 11 C s
68 -9.546678 3 C s 375 9.505810 12 C py
130 -8.915147 5 C s 72 8.747008 3 C s
344 7.371758 11 C s 288 6.854333 9 C py
Vector 169 Occ=0.000000D+00 E= 6.872358D-01
MO Center= -8.9D-01, -2.0D-01, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.858325 4 C s 315 -15.617442 10 C s
311 13.913874 10 C s 130 12.282370 5 C s
73 -10.632922 3 C px 72 -9.184116 3 C s
190 -8.980889 7 C py 282 -8.191073 9 C s
189 -7.491485 7 C px 39 7.370555 2 C s
Vector 170 Occ=0.000000D+00 E= 6.935661D-01
MO Center= -1.9D-01, 1.2D-01, -2.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.313572 12 C pz 162 2.217383 6 C pz
347 1.037934 11 C pz 191 -1.015439 7 C pz
270 0.870373 8 Br fyyz 289 0.746818 9 C pz
318 -0.721633 10 C pz 42 0.692947 2 C pz
251 -0.682132 8 Br dyz 245 0.635065 8 Br dyz
Vector 171 Occ=0.000000D+00 E= 6.966323D-01
MO Center= 2.3D-02, -3.2D-01, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.382934 5 C s 282 8.078049 9 C s
184 -7.802796 7 C s 317 6.942738 10 C py
287 -6.274197 9 C px 375 6.282559 12 C py
161 -5.636518 6 C py 315 -5.518744 10 C s
345 -5.230552 11 C px 346 -5.107956 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065083D-01
MO Center= -3.2D-01, -7.2D-02, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.117011 10 C s 315 -10.574190 10 C s
68 8.911603 3 C s 130 7.052904 5 C s
369 -6.613963 12 C s 340 -6.224932 11 C s
373 6.204085 12 C s 188 6.086170 7 C s
161 -5.820152 6 C py 101 5.730783 4 C s
Vector 173 Occ=0.000000D+00 E= 7.142146D-01
MO Center= 5.8D-01, -2.1D-01, -3.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.712120 6 C s 282 -8.913728 9 C s
288 6.452875 9 C py 190 -6.111760 7 C py
315 -5.699629 10 C s 130 5.324703 5 C s
432 5.141623 17 H s 189 4.727646 7 C px
287 -4.734082 9 C px 186 -4.204110 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236786D-01
MO Center= -4.4D-01, 4.1D-01, -4.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.996190 6 C pz 376 -0.988390 12 C pz
372 0.924714 12 C pz 129 -0.872767 5 C pz
71 0.703310 3 C pz 343 -0.629480 11 C pz
267 -0.604647 8 Br fxyz 42 -0.572797 2 C pz
249 0.537566 8 Br dxz 243 -0.530193 8 Br dxz
Vector 175 Occ=0.000000D+00 E= 7.276864D-01
MO Center= 5.1D-01, -5.1D-01, -4.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.943371 7 C px 184 -8.267592 7 C s
210 -7.802685 8 Br s 315 -7.380759 10 C s
282 6.858883 9 C s 188 5.715942 7 C s
161 -5.440679 6 C py 311 5.337473 10 C s
373 5.012989 12 C s 345 4.916014 11 C px
Vector 176 Occ=0.000000D+00 E= 7.365702D-01
MO Center= -1.0D+00, 3.4D-01, -5.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.034939 7 C pz 285 -0.849323 9 C pz
42 -0.669280 2 C pz 158 -0.648761 6 C pz
71 0.626581 3 C pz 191 0.608951 7 C pz
372 0.557418 12 C pz 249 0.537580 8 Br dxz
100 0.461856 4 C pz 343 0.441039 11 C pz
Vector 177 Occ=0.000000D+00 E= 7.461337D-01
MO Center= -1.4D+00, 3.3D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 4.227216 7 C px 68 3.185831 3 C s
162 2.713115 6 C pz 376 -2.590317 12 C pz
184 -2.461314 7 C s 128 -2.306201 5 C py
315 2.283549 10 C s 374 2.185032 12 C px
317 2.123933 10 C py 344 2.122728 11 C s
Vector 178 Occ=0.000000D+00 E= 7.473531D-01
MO Center= -2.3D-01, 4.5D-01, -1.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.755964 7 C px 68 6.984949 3 C s
315 6.386730 10 C s 101 -5.211435 4 C s
128 -5.036259 5 C py 317 5.018801 10 C py
344 5.001767 11 C s 340 -4.975136 11 C s
98 4.678596 4 C px 184 -4.640920 7 C s
Vector 179 Occ=0.000000D+00 E= 7.634055D-01
MO Center= 2.9D-01, -3.5D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.211824 7 C px 160 -7.885210 6 C px
210 -7.608206 8 Br s 374 7.368280 12 C px
311 -6.835026 10 C s 371 -6.785604 12 C py
342 -6.273244 11 C py 157 5.741367 6 C py
282 5.495805 9 C s 41 -5.119525 2 C py
Vector 180 Occ=0.000000D+00 E= 7.734704D-01
MO Center= -9.2D-01, -3.9D-02, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.699095 2 C s 340 -10.023799 11 C s
155 9.761366 6 C s 126 -9.131192 5 C s
369 -8.769205 12 C s 101 5.109943 4 C s
130 4.992519 5 C s 342 4.904731 11 C py
97 4.867633 4 C s 312 -4.760022 10 C px
Vector 181 Occ=0.000000D+00 E= 7.759409D-01
MO Center= 4.4D-01, -2.6D-01, -3.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.032990 6 C pz 191 -2.471078 7 C pz
376 -2.123511 12 C pz 158 -1.512308 6 C pz
289 1.236992 9 C pz 187 1.195775 7 C pz
270 -1.165268 8 Br fyyz 372 1.072659 12 C pz
347 0.966928 11 C pz 267 -0.936840 8 Br fxyz
Vector 182 Occ=0.000000D+00 E= 7.822853D-01
MO Center= -4.2D-01, 1.5D-02, -3.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.372356 2 C s 68 -10.120858 3 C s
184 9.548936 7 C s 282 -9.032714 9 C s
97 8.322606 4 C s 126 -7.603825 5 C s
157 5.620026 6 C py 311 5.415539 10 C s
312 5.034200 10 C px 283 4.837757 9 C px
Vector 183 Occ=0.000000D+00 E= 7.932411D-01
MO Center= -8.4D-01, 1.1D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.791628 11 C s 369 -13.047921 12 C s
155 12.564610 6 C s 184 -11.379175 7 C s
311 -11.314898 10 C s 282 9.259954 9 C s
39 8.499876 2 C s 315 -8.446641 10 C s
126 -5.444140 5 C s 41 5.277409 2 C py
Vector 184 Occ=0.000000D+00 E= 8.001271D-01
MO Center= -5.9D-01, -2.3D-01, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.811547 5 C s 97 -6.641289 4 C s
157 -5.167928 6 C py 315 -4.881051 10 C s
101 4.545682 4 C s 184 -4.564732 7 C s
156 -4.088337 6 C px 344 -3.967141 11 C s
39 3.893340 2 C s 374 -3.897525 12 C px
Vector 185 Occ=0.000000D+00 E= 8.148710D-01
MO Center= 2.6D-01, 6.3D-01, 4.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.729179 5 C s 184 -5.403854 7 C s
315 -4.467590 10 C s 97 -3.503770 4 C s
130 3.392684 5 C s 160 -3.365275 6 C px
155 2.977894 6 C s 101 2.909081 4 C s
44 -2.868004 2 C px 374 2.821303 12 C px
Vector 186 Occ=0.000000D+00 E= 8.156582D-01
MO Center= -1.1D-01, 6.6D-01, -8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.817984 6 C pz 219 -1.806839 8 Br pz
270 1.811090 8 Br fyyz 184 -1.525189 7 C s
126 1.432839 5 C s 265 1.315103 8 Br fxxz
315 -1.292580 10 C s 191 -1.211146 7 C pz
160 -1.083743 6 C px 130 0.974365 5 C s
Vector 187 Occ=0.000000D+00 E= 8.328040D-01
MO Center= 3.8D-01, 3.4D-01, -8.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.312229 8 Br fyyz 100 0.915457 4 C pz
265 -0.889453 8 Br fxxz 71 -0.828911 3 C pz
376 -0.720817 12 C pz 46 0.643478 2 C pz
267 -0.618685 8 Br fxyz 42 0.540823 2 C pz
249 0.508710 8 Br dxz 251 0.506023 8 Br dyz
Vector 188 Occ=0.000000D+00 E= 8.508850D-01
MO Center= -8.0D-01, -5.2D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.357038 7 C s 155 -8.104692 6 C s
315 6.217759 10 C s 342 5.776125 11 C py
126 5.684646 5 C s 311 5.603290 10 C s
284 -5.557951 9 C py 68 -5.226850 3 C s
101 -4.844980 4 C s 287 4.860879 9 C px
Vector 189 Occ=0.000000D+00 E= 8.645330D-01
MO Center= -7.6D-01, 1.3D+00, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.393373 12 C s 184 8.815651 7 C s
126 -8.017316 5 C s 155 -7.278453 6 C s
41 6.920581 2 C py 99 -6.902960 4 C py
128 -5.500071 5 C py 97 5.301382 4 C s
70 5.030304 3 C py 69 5.002977 3 C px
Vector 190 Occ=0.000000D+00 E= 8.851201D-01
MO Center= 7.7D-01, -8.1D-01, -3.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.080045 8 Br fxyz 314 1.084553 10 C pz
285 -1.057672 9 C pz 162 -0.978535 6 C pz
158 0.911550 6 C pz 144 0.508314 5 C dyz
191 0.490234 7 C pz 327 0.484778 10 C dxz
133 0.479974 5 C pz 448 -0.477300 18 H pz
Vector 191 Occ=0.000000D+00 E= 8.875054D-01
MO Center= 1.0D-01, 3.5D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.151998 8 Br pz 265 -2.394647 8 Br fxxz
270 -1.784933 8 Br fyyz 216 1.637458 8 Br pz
272 -1.117373 8 Br fzzz 225 1.092474 8 Br pz
100 -1.009691 4 C pz 71 0.958549 3 C pz
262 -0.893307 8 Br fzzz 249 0.833719 8 Br dxz
Vector 192 Occ=0.000000D+00 E= 8.973493D-01
MO Center= -1.2D+00, 6.4D-01, -6.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.240448 2 C py 68 -9.267752 3 C s
370 -7.940112 12 C px 184 -7.118867 7 C s
101 7.008190 4 C s 40 6.446743 2 C px
315 -6.222480 10 C s 14 5.876422 1 O s
189 -5.458844 7 C px 156 -5.400643 6 C px
Vector 193 Occ=0.000000D+00 E= 9.237116D-01
MO Center= 6.1D-01, -2.0D-01, -4.7D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.806433 11 C s 311 9.553546 10 C s
155 8.052752 6 C s 210 6.628047 8 Br s
185 5.552638 7 C px 371 -5.465298 12 C py
128 5.251013 5 C py 247 -5.076048 8 Br dxx
39 5.004246 2 C s 209 4.783039 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318850D-01
MO Center= -7.8D-01, 9.4D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.225512 3 C s 155 8.123479 6 C s
39 -7.220113 2 C s 97 -6.620682 4 C s
70 -5.492140 3 C py 369 4.893655 12 C s
40 -4.299347 2 C px 342 -4.238626 11 C py
189 -3.720922 7 C px 128 3.632396 5 C py
Vector 195 Occ=0.000000D+00 E= 9.432493D-01
MO Center= -1.0D-01, -9.6D-01, -3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.555004 9 C s 184 -9.990727 7 C s
315 -8.886921 10 C s 340 7.648700 11 C s
284 5.021300 9 C py 311 -5.045447 10 C s
130 4.928789 5 C s 186 4.880420 7 C py
313 -4.902637 10 C py 72 -4.809297 3 C s
Vector 196 Occ=0.000000D+00 E= 9.567725D-01
MO Center= -8.3D-01, -3.7D-03, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.402470 8 Br pz 42 1.150893 2 C pz
372 -1.057705 12 C pz 272 -0.982393 8 Br fzzz
270 -0.930700 8 Br fyyz 71 -0.842025 3 C pz
285 -0.795176 9 C pz 216 0.742825 8 Br pz
225 0.714990 8 Br pz 327 0.696031 10 C dxz
Vector 197 Occ=0.000000D+00 E= 9.656363D-01
MO Center= 5.4D-01, 5.5D-01, -2.9D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.201098 5 C py 155 7.335561 6 C s
156 5.819915 6 C px 157 5.268201 6 C py
98 -5.215315 4 C px 14 -5.106384 1 O s
370 5.008687 12 C px 218 -4.235538 8 Br py
185 -4.041972 7 C px 39 3.829384 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804621D-01
MO Center= -6.3D-01, 8.1D-02, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.310010 7 C s 282 -7.460070 9 C s
40 6.671768 2 C px 14 6.146710 1 O s
157 5.829011 6 C py 210 -5.501383 8 Br s
371 -5.197557 12 C py 340 -5.023260 11 C s
185 -4.814361 7 C px 44 4.697257 2 C px
Vector 199 Occ=0.000000D+00 E= 9.845734D-01
MO Center= 2.1D+00, -8.2D-01, 3.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.864301 8 Br pz 272 -5.497427 8 Br fzzz
216 5.205660 8 Br pz 270 -5.198426 8 Br fyyz
225 5.118691 8 Br pz 265 -4.314724 8 Br fxxz
255 -2.872152 8 Br fxxz 260 -2.846091 8 Br fyyz
262 -2.839900 8 Br fzzz 191 -2.770633 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.879908D-01
MO Center= -4.3D-01, 1.1D-01, -4.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.383184 6 C pz 187 1.377231 7 C pz
265 -1.318073 8 Br fxxz 191 -1.179967 7 C pz
372 -1.178802 12 C pz 343 1.025856 11 C pz
376 -1.013169 12 C pz 285 -0.855390 9 C pz
171 -0.828609 6 C dxz 428 0.727890 16 H pz
Vector 201 Occ=0.000000D+00 E= 1.003352D+00
MO Center= -9.3D-01, 2.2D-01, -5.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.663497 11 C s 371 11.105383 12 C py
68 9.016422 3 C s 315 -8.778549 10 C s
369 -8.404728 12 C s 370 7.732226 12 C px
186 -7.567715 7 C py 342 7.554664 11 C py
39 -7.152013 2 C s 40 -6.182726 2 C px
Vector 202 Occ=0.000000D+00 E= 1.010988D+00
MO Center= -2.8D-01, -3.6D-01, -3.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.212647 6 C s 97 -10.353123 4 C s
184 -9.008312 7 C s 39 -7.284955 2 C s
189 7.125825 7 C px 186 -6.646948 7 C py
283 -6.431265 9 C px 156 5.730042 6 C px
128 5.519743 5 C py 369 4.555713 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026517D+00
MO Center= -8.0D-01, 3.2D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.749982 2 C s 68 -14.619752 3 C s
311 14.430375 10 C s 282 -13.211363 9 C s
97 12.957328 4 C s 184 11.646181 7 C s
369 -11.540958 12 C s 126 -10.547553 5 C s
340 -10.478970 11 C s 185 -8.257890 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032545D+00
MO Center= -9.9D-01, -4.8D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.671391 10 C pz 162 1.613911 6 C pz
343 1.586751 11 C pz 376 -1.206925 12 C pz
71 -1.013060 3 C pz 329 -0.947212 10 C dyz
42 0.935129 2 C pz 358 -0.878966 11 C dyz
267 0.863503 8 Br fxyz 158 -0.763187 6 C pz
Vector 205 Occ=0.000000D+00 E= 1.044966D+00
MO Center= -4.0D-01, 1.9D+00, -3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.002447 4 C pz 129 -1.617250 5 C pz
71 -1.494977 3 C pz 144 -0.879394 5 C dyz
104 -0.868526 4 C pz 408 0.788913 14 H pz
86 -0.739595 3 C dyz 115 -0.696070 4 C dyz
428 0.688854 16 H pz 265 -0.681946 8 Br fxxz
Vector 206 Occ=0.000000D+00 E= 1.062816D+00
MO Center= -3.2D+00, 1.1D+00, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.749303 7 C s 282 -9.077939 9 C s
369 8.951447 12 C s 340 -8.617579 11 C s
14 -7.386378 1 O s 311 6.741536 10 C s
44 -6.614633 2 C px 155 -4.596730 6 C s
39 4.286120 2 C s 315 4.085719 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078915D+00
MO Center= -8.8D-01, -1.6D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.922364 6 C pz 187 -2.789720 7 C pz
285 2.077504 9 C pz 372 -2.078268 12 C pz
129 -1.754614 5 C pz 210 -1.599749 8 Br s
343 1.520512 11 C pz 314 -1.466710 10 C pz
265 1.294156 8 Br fxxz 369 1.231183 12 C s
Vector 208 Occ=0.000000D+00 E= 1.081966D+00
MO Center= 1.6D+00, -2.0D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 20.432143 8 Br s 189 -15.406466 7 C px
369 -14.265990 12 C s 311 -9.820098 10 C s
156 -8.220396 6 C px 282 7.512960 9 C s
370 -7.312853 12 C px 188 -7.198352 7 C s
223 -6.894079 8 Br px 155 6.594222 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087886D+00
MO Center= -6.9D-01, 5.6D-01, -4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.993624 12 C dyz 173 0.979147 6 C dyz
129 -0.924740 5 C pz 343 0.890400 11 C pz
100 0.860945 4 C pz 418 -0.842492 15 H pz
372 -0.786271 12 C pz 158 0.707836 6 C pz
115 0.661772 4 C dyz 327 0.617112 10 C dxz
Vector 210 Occ=0.000000D+00 E= 1.095687D+00
MO Center= 3.9D-01, -5.2D-03, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.653045 3 C s 155 -12.677796 6 C s
210 -12.069240 8 Br s 97 -11.284254 4 C s
370 8.641630 12 C px 39 -7.673815 2 C s
223 7.496130 8 Br px 126 7.231544 5 C s
184 7.008915 7 C s 41 -6.731859 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112433D+00
MO Center= -8.0D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.268455 2 C pz 265 -1.236217 8 Br fxxz
267 -1.082365 8 Br fxyz 298 1.075870 9 C dxz
42 1.035304 2 C pz 55 1.033863 2 C dxz
376 -0.973932 12 C pz 285 -0.913225 9 C pz
314 0.870725 10 C pz 202 -0.853044 7 C dyz
Vector 212 Occ=0.000000D+00 E= 1.122219D+00
MO Center= -5.6D-01, 6.0D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.324334 12 C s 39 -8.875239 2 C s
156 8.471820 6 C px 340 -7.838466 11 C s
184 -6.726824 7 C s 97 -5.997229 4 C s
186 -5.314825 7 C py 223 -4.110413 8 Br px
341 -4.075212 11 C px 128 4.015293 5 C py
Vector 213 Occ=0.000000D+00 E= 1.128999D+00
MO Center= -8.7D-01, 6.2D-01, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.022677 2 C s 184 -9.749043 7 C s
155 9.593199 6 C s 68 -9.486459 3 C s
370 9.011187 12 C px 186 -8.674919 7 C py
371 -8.441105 12 C py 156 8.239098 6 C px
369 -7.915969 12 C s 10 -7.293116 1 O s
Vector 214 Occ=0.000000D+00 E= 1.133205D+00
MO Center= -2.9D-01, 8.4D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.441863 5 C s 97 -23.497700 4 C s
68 23.297768 3 C s 155 -20.474283 6 C s
127 -13.366247 5 C px 99 10.929920 4 C py
157 -9.301084 6 C py 41 -9.007987 2 C py
70 -7.663778 3 C py 184 -6.275106 7 C s
Vector 215 Occ=0.000000D+00 E= 1.138906D+00
MO Center= -2.7D+00, 9.9D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.706702 2 C pz 376 -2.667819 12 C pz
13 1.950896 1 O pz 372 1.899117 12 C pz
158 -1.780991 6 C pz 17 -1.384635 1 O pz
187 1.231612 7 C pz 42 -1.171022 2 C pz
340 1.109808 11 C s 75 -1.098789 3 C pz
Vector 216 Occ=0.000000D+00 E= 1.143153D+00
MO Center= -8.3D-01, 2.0D-02, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.391296 11 C s 155 -15.241453 6 C s
282 14.021958 9 C s 311 -10.681555 10 C s
97 -10.563700 4 C s 370 10.521573 12 C px
371 8.017495 12 C py 126 7.652452 5 C s
184 -7.283805 7 C s 156 7.142228 6 C px
Vector 217 Occ=0.000000D+00 E= 1.155801D+00
MO Center= -9.7D-01, -6.4D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.133488 2 C s 282 -10.357168 9 C s
210 7.463628 8 Br s 315 6.399119 10 C s
126 -6.259002 5 C s 370 6.252809 12 C px
41 -5.926680 2 C py 97 5.879499 4 C s
371 -5.582700 12 C py 223 -5.291993 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159220D+00
MO Center= -3.3D-01, -3.7D-01, -4.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.872338 8 Br fxxz 219 -1.634572 8 Br pz
187 -1.426957 7 C pz 162 -1.132918 6 C pz
356 -1.125413 11 C dxz 376 1.109571 12 C pz
200 -0.928969 7 C dxz 158 0.900645 6 C pz
216 -0.862058 8 Br pz 249 -0.845311 8 Br dxz
Vector 219 Occ=0.000000D+00 E= 1.165683D+00
MO Center= -5.8D-01, 7.1D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.741065 4 C s 39 10.880360 2 C s
184 -8.182877 7 C s 370 7.431867 12 C px
369 -6.855801 12 C s 282 6.596510 9 C s
156 5.948925 6 C px 315 -4.994976 10 C s
41 -4.815159 2 C py 371 -4.812939 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171728D+00
MO Center= -7.4D-01, -6.3D-03, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.626677 12 C s 126 15.032830 5 C s
340 -12.523693 11 C s 155 -12.141669 6 C s
184 10.704809 7 C s 282 -6.972766 9 C s
39 -5.440678 2 C s 342 -5.113527 11 C py
127 -5.034581 5 C px 97 -4.644504 4 C s
Vector 221 Occ=0.000000D+00 E= 1.176128D+00
MO Center= -6.9D-01, -5.4D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.762113 10 C s 340 -19.765783 11 C s
282 -17.153310 9 C s 126 16.101760 5 C s
369 14.567462 12 C s 97 -12.184062 4 C s
313 11.491994 10 C py 155 -11.371084 6 C s
184 10.887400 7 C s 39 -10.121458 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203769D+00
MO Center= -4.9D-01, -2.1D-02, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.192176 9 C s 311 -17.076122 10 C s
340 14.021763 11 C s 369 -10.977866 12 C s
39 10.556923 2 C s 184 -9.547397 7 C s
186 8.105581 7 C py 155 7.608100 6 C s
189 -7.375219 7 C px 160 6.754274 6 C px
Vector 223 Occ=0.000000D+00 E= 1.209990D+00
MO Center= -4.4D-01, 6.7D-01, -3.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.620827 12 C s 155 -16.808943 6 C s
126 -12.984134 5 C s 156 12.694351 6 C px
340 -10.844866 11 C s 370 10.710172 12 C px
39 10.275445 2 C s 282 -9.995577 9 C s
311 9.466989 10 C s 371 -9.104246 12 C py
Vector 224 Occ=0.000000D+00 E= 1.218007D+00
MO Center= -9.0D-01, 4.9D-01, -2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.261185 2 C s 370 1.790512 12 C px
57 -1.669519 2 C dyz 155 -1.642179 6 C s
41 -1.611528 2 C py 144 -1.465637 5 C dyz
202 -1.466411 7 C dyz 358 -1.241117 11 C dyz
68 1.209513 3 C s 162 -1.198633 6 C pz
Vector 225 Occ=0.000000D+00 E= 1.220041D+00
MO Center= -1.4D+00, 1.1D+00, -9.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.155656 6 C s 39 15.729703 2 C s
370 14.208570 12 C px 41 -12.598434 2 C py
68 11.710268 3 C s 340 8.245506 11 C s
14 -5.926150 1 O s 369 -5.469757 12 C s
69 -4.750333 3 C px 44 -4.602677 2 C px
Vector 226 Occ=0.000000D+00 E= 1.229040D+00
MO Center= 4.6D-02, 2.1D-01, -2.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.438289 12 C s 282 19.290050 9 C s
186 15.783036 7 C py 184 14.136255 7 C s
156 -13.492466 6 C px 189 11.245201 7 C px
157 10.619476 6 C py 39 9.230108 2 C s
97 -8.077266 4 C s 160 -7.160012 6 C px
Vector 227 Occ=0.000000D+00 E= 1.245050D+00
MO Center= -5.1D-01, -1.2D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.264715 5 C s 97 -10.556796 4 C s
156 -9.818832 6 C px 369 -9.587549 12 C s
370 -9.137543 12 C px 155 8.164626 6 C s
68 7.196432 3 C s 184 5.867246 7 C s
40 -4.888654 2 C px 185 4.646182 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249686D+00
MO Center= -6.5D-01, 4.8D-01, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.500424 4 C s 369 -25.900893 12 C s
68 -23.574228 3 C s 39 21.070091 2 C s
157 20.203815 6 C py 371 -19.736708 12 C py
184 18.273214 7 C s 126 -16.582005 5 C s
186 14.957984 7 C py 40 14.112943 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266376D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.180995 9 C s 311 -1.900568 10 C s
369 -1.782192 12 C s 142 -1.568676 5 C dxz
155 1.403098 6 C s 84 -1.358916 3 C dxz
185 1.323849 7 C px 340 1.312076 11 C s
184 -1.286186 7 C s 376 1.243479 12 C pz
Vector 230 Occ=0.000000D+00 E= 1.269002D+00
MO Center= -7.2D-01, 2.1D-01, -5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.063082 9 C s 311 -25.713395 10 C s
369 -24.958936 12 C s 155 19.949555 6 C s
185 18.259869 7 C px 184 -18.106648 7 C s
340 17.671324 11 C s 157 -17.125928 6 C py
156 -15.738466 6 C px 370 -14.689631 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275668D+00
MO Center= -1.0D+00, 4.7D-01, -5.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.354632 6 C s 68 -19.735785 3 C s
369 -19.722419 12 C s 126 -18.548035 5 C s
39 15.309438 2 C s 40 14.375704 2 C px
97 14.274063 4 C s 370 -11.556959 12 C px
371 -10.946419 12 C py 156 -9.867940 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288386D+00
MO Center= -1.0D+00, -2.6D-01, -6.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 38.111549 7 C s 340 -36.911755 11 C s
157 25.369954 6 C py 371 -21.353468 12 C py
126 -19.942693 5 C s 311 19.914466 10 C s
282 -17.636738 9 C s 185 -16.396052 7 C px
39 15.078194 2 C s 155 -13.908947 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300914D+00
MO Center= -8.3D-01, 1.0D-01, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.944427 9 C dxz 84 -1.575771 3 C dxz
387 1.579727 12 C dyz 327 1.524317 10 C dxz
113 -1.332595 4 C dxz 173 -1.062857 6 C dyz
202 0.662434 7 C dyz 385 0.581799 12 C dxz
42 -0.528878 2 C pz 57 -0.510935 2 C dyz
Vector 234 Occ=0.000000D+00 E= 1.308070D+00
MO Center= -7.1D-01, 7.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.806996 7 C s 155 -14.416228 6 C s
39 -12.643102 2 C s 157 11.932400 6 C py
97 10.858260 4 C s 185 -10.510475 7 C px
369 7.474807 12 C s 98 -7.281420 4 C px
315 7.216100 10 C s 69 -6.407077 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311082D+00
MO Center= -2.4D-01, -3.7D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.664789 12 C s 126 7.928096 5 C s
342 -7.212835 11 C py 311 -7.152019 10 C s
97 -5.593583 4 C s 312 5.179113 10 C px
340 -4.301649 11 C s 39 -3.811825 2 C s
68 -3.707373 3 C s 130 -3.615871 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321590D+00
MO Center= -6.1D-01, 3.2D-01, -4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.686870 3 C dyz 329 -1.593428 10 C dyz
376 -1.470938 12 C pz 265 1.455486 8 Br fxxz
171 1.279196 6 C dxz 162 1.137516 6 C pz
115 -1.090676 4 C dyz 327 1.083357 10 C dxz
358 -0.993170 11 C dyz 57 0.916170 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326259D+00
MO Center= -9.1D-01, 8.7D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.874889 6 C s 39 -9.503059 2 C s
68 9.401438 3 C s 315 -7.465111 10 C s
101 6.157316 4 C s 369 6.075960 12 C s
40 -5.515277 2 C px 126 -5.489267 5 C s
344 -5.088024 11 C s 184 4.594880 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341763D+00
MO Center= -7.0D-01, -3.5D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.166422 7 C s 311 12.399182 10 C s
126 -11.998775 5 C s 282 -10.727756 9 C s
157 10.157790 6 C py 315 -9.110375 10 C s
156 -8.125157 6 C px 283 8.048078 9 C px
130 7.718420 5 C s 41 7.372344 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353821D+00
MO Center= -1.7D-01, 4.1D-01, -2.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.360702 5 C py 156 10.277380 6 C px
126 -6.498696 5 C s 185 -5.871841 7 C px
98 -5.794371 4 C px 39 -5.455237 2 C s
97 -5.363301 4 C s 184 4.892344 7 C s
68 4.401816 3 C s 70 -4.107271 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360248D+00
MO Center= -7.3D-01, 1.3D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.783855 7 C dyz 162 1.728096 6 C pz
358 1.661315 11 C dyz 385 1.580836 12 C dxz
144 -1.399853 5 C dyz 113 1.357800 4 C dxz
327 -1.180538 10 C dxz 158 -1.053929 6 C pz
267 1.051289 8 Br fxyz 191 -0.984665 7 C pz
Vector 241 Occ=0.000000D+00 E= 1.372232D+00
MO Center= -4.3D-01, 3.1D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 28.036417 6 C s 97 16.024816 4 C s
126 -14.294470 5 C s 369 -13.776686 12 C s
311 -13.000215 10 C s 186 -11.921342 7 C py
68 -8.268364 3 C s 283 -8.273910 9 C px
315 7.373772 10 C s 185 6.001622 7 C px
Vector 242 Occ=0.000000D+00 E= 1.377947D+00
MO Center= -5.8D-01, 5.1D-01, -4.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.729078 3 C s 39 19.798474 2 C s
126 -19.304664 5 C s 155 17.437728 6 C s
340 -12.604772 11 C s 371 -11.949010 12 C py
156 11.552850 6 C px 40 11.159063 2 C px
97 10.904201 4 C s 311 8.264138 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389997D+00
MO Center= -4.8D-01, 9.7D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.066811 10 C s 312 7.454918 10 C px
342 -6.791659 11 C py 340 -6.674520 11 C s
283 6.623779 9 C px 128 6.125534 5 C py
184 -5.817214 7 C s 69 -5.716803 3 C px
98 -5.531498 4 C px 282 -5.127378 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396809D+00
MO Center= -8.9D-01, -2.7D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.434703 4 C s 68 -14.099869 3 C s
126 -8.680738 5 C s 282 6.735964 9 C s
40 5.539583 2 C px 39 5.500294 2 C s
99 -5.445774 4 C py 371 -4.800702 12 C py
70 4.222903 3 C py 127 4.064432 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404341D+00
MO Center= -1.4D-01, -6.0D-01, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.392043 12 C px 342 14.772775 11 C py
312 -12.885697 10 C px 283 -11.444112 9 C px
126 10.644645 5 C s 155 -9.350756 6 C s
186 -8.232603 7 C py 156 8.060305 6 C px
157 -7.213845 6 C py 189 -7.229438 7 C px
Vector 246 Occ=0.000000D+00 E= 1.426086D+00
MO Center= -9.5D-01, 4.8D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.765204 6 C s 184 -16.770964 7 C s
369 -11.206339 12 C s 126 8.605283 5 C s
39 -8.307420 2 C s 185 7.874693 7 C px
157 -7.528720 6 C py 340 -7.241110 11 C s
311 6.486569 10 C s 98 -5.981005 4 C px
Vector 247 Occ=0.000000D+00 E= 1.437000D+00
MO Center= -7.7D-01, -1.2D-02, -5.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.380898 8 Br fxxz 200 2.252634 7 C dxz
356 -1.838064 11 C dxz 387 -1.674049 12 C dyz
86 1.255539 3 C dyz 300 1.094238 9 C dyz
42 1.062461 2 C pz 55 1.019662 2 C dxz
219 0.992674 8 Br pz 115 -0.958287 4 C dyz
Vector 248 Occ=0.000000D+00 E= 1.450966D+00
MO Center= -1.1D+00, 8.9D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.047526 4 C s 282 -8.667933 9 C s
40 -6.741453 2 C px 369 6.104742 12 C s
10 -5.649424 1 O s 370 5.536991 12 C px
340 5.282243 11 C s 14 -4.152686 1 O s
155 -4.068793 6 C s 312 4.086784 10 C px
Vector 249 Occ=0.000000D+00 E= 1.456034D+00
MO Center= -1.7D+00, 5.2D-01, -8.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.485149 3 C s 340 -9.822328 11 C s
39 -7.894457 2 C s 155 6.920839 6 C s
184 -4.511767 7 C s 189 3.653830 7 C px
14 3.596987 1 O s 313 3.508832 10 C py
287 -3.302234 9 C px 371 -3.280489 12 C py
Vector 250 Occ=0.000000D+00 E= 1.469396D+00
MO Center= -2.0D+00, 3.0D-01, -9.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.946534 12 C s 39 17.450837 2 C s
371 -12.283530 12 C py 184 10.189990 7 C s
41 -8.483975 2 C py 157 7.051412 6 C py
40 6.850411 2 C px 68 -6.610086 3 C s
282 -4.856016 9 C s 69 -4.562580 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479470D+00
MO Center= -8.7D-01, 3.8D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.950531 5 C py 282 -10.674823 9 C s
157 10.602848 6 C py 371 -10.198371 12 C py
41 -9.864491 2 C py 156 9.759554 6 C px
184 9.451348 7 C s 370 8.274528 12 C px
340 8.067324 11 C s 99 6.876047 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482998D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.972690 3 C s 39 -23.035879 2 C s
184 -12.114500 7 C s 97 -11.617661 4 C s
40 -10.789865 2 C px 10 -8.472297 1 O s
282 8.066109 9 C s 70 -6.821687 3 C py
371 6.771294 12 C py 369 6.597928 12 C s
Vector 253 Occ=0.000000D+00 E= 1.492705D+00
MO Center= -8.0D-01, 5.5D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.327581 4 C dyz 300 1.982504 9 C dyz
86 -1.962677 3 C dyz 329 -1.654420 10 C dyz
202 1.390717 7 C dyz 57 -1.372796 2 C dyz
358 -1.338766 11 C dyz 142 -1.328740 5 C dxz
144 1.312540 5 C dyz 104 0.999135 4 C pz
Vector 254 Occ=0.000000D+00 E= 1.495209D+00
MO Center= -8.1D-01, 2.1D-02, -5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.958988 10 C dyz 356 -1.955899 11 C dxz
142 -1.777920 5 C dxz 113 1.730723 4 C dxz
162 1.735751 6 C pz 376 -1.702202 12 C pz
84 1.456274 3 C dxz 300 -1.427953 9 C dyz
327 1.432776 10 C dxz 115 1.259501 4 C dyz
Vector 255 Occ=0.000000D+00 E= 1.500344D+00
MO Center= -6.4D-01, -1.0D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.620099 7 C s 282 -13.877075 9 C s
157 -9.497575 6 C py 369 -9.251559 12 C s
39 7.414485 2 C s 186 -6.973883 7 C py
284 -6.032508 9 C py 371 6.027122 12 C py
128 -5.938550 5 C py 311 4.952031 10 C s
Vector 256 Occ=0.000000D+00 E= 1.507746D+00
MO Center= -8.7D-01, 2.0D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.216313 6 C s 370 -8.592840 12 C px
282 7.896591 9 C s 340 -6.319428 11 C s
371 -6.079113 12 C py 156 -4.787751 6 C px
342 -4.324382 11 C py 68 4.204518 3 C s
157 4.033886 6 C py 41 3.445301 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534982D+00
MO Center= -4.6D-01, 1.7D+00, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.017959 12 C px 156 18.069890 6 C px
184 -14.184428 7 C s 128 12.283704 5 C py
97 -11.866254 4 C s 41 -11.612698 2 C py
340 10.707163 11 C s 369 -9.522208 12 C s
68 9.264945 3 C s 315 -8.397897 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549073D+00
MO Center= -1.3D+00, -9.7D-01, -7.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.788584 6 C s 369 -28.663204 12 C s
39 16.564954 2 C s 370 -14.716450 12 C px
126 -12.795375 5 C s 101 12.295783 4 C s
68 -11.410429 3 C s 156 -11.450716 6 C px
97 11.274119 4 C s 315 -11.250363 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558158D+00
MO Center= -4.4D-01, 1.7D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.136081 6 C px 370 22.726138 12 C px
369 16.455420 12 C s 186 -13.325846 7 C py
342 12.248183 11 C py 126 -10.650090 5 C s
155 -9.820960 6 C s 311 8.686173 10 C s
371 8.287153 12 C py 97 7.225190 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567936D+00
MO Center= -9.0D-01, 5.1D-02, -5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.995769 6 C s 369 -40.359523 12 C s
184 -31.652938 7 C s 282 25.212391 9 C s
39 24.878102 2 C s 311 -24.059363 10 C s
340 23.961766 11 C s 126 -22.436256 5 C s
68 -21.870928 3 C s 97 19.411843 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653335D+00
MO Center= -9.9D-01, 7.9D-01, -5.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.420275 10 C s 282 -7.574178 9 C s
369 6.925474 12 C s 340 -5.880431 11 C s
131 4.658378 5 C px 186 -4.560880 7 C py
74 -4.457627 3 C py 341 -4.175725 11 C px
156 3.980481 6 C px 155 -3.843550 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655777D+00
MO Center= -4.9D-01, 2.4D-01, -4.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.248713 6 C dyz 200 -2.285645 7 C dxz
387 -2.150104 12 C dyz 265 1.976288 8 Br fxxz
142 1.729536 5 C dxz 144 1.500821 5 C dyz
298 1.471305 9 C dxz 356 -1.448084 11 C dxz
113 -1.272074 4 C dxz 327 1.225827 10 C dxz
Vector 263 Occ=0.000000D+00 E= 1.672109D+00
MO Center= -7.3D-01, 6.7D-01, -4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.273105 11 C s 369 -7.020986 12 C s
126 -5.780095 5 C s 97 5.625858 4 C s
155 5.249533 6 C s 311 -5.253530 10 C s
161 4.445902 6 C py 103 4.085725 4 C py
342 3.774509 11 C py 371 3.773452 12 C py
Vector 264 Occ=0.000000D+00 E= 1.680971D+00
MO Center= -1.3D+00, 4.4D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.712327 4 C s 340 7.343698 11 C s
39 6.116231 2 C s 370 5.636734 12 C px
155 -5.382138 6 C s 185 -4.968950 7 C px
126 -4.921422 5 C s 157 4.351862 6 C py
156 4.179496 6 C px 68 -4.045998 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712832D+00
MO Center= -5.1D-01, -2.6D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.361596 12 C s 39 -5.893278 2 C s
126 -5.498686 5 C s 157 3.555335 6 C py
185 -3.560584 7 C px 287 -3.472351 9 C px
315 -3.484646 10 C s 41 3.303680 2 C py
430 3.256761 17 H s 282 -2.907742 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718468D+00
MO Center= -1.1D+00, 1.5D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.244603 6 C dxz 385 2.821363 12 C dxz
202 -2.671664 7 C dyz 358 2.086875 11 C dyz
298 -1.596862 9 C dxz 327 -1.545171 10 C dxz
144 1.437459 5 C dyz 300 -1.318755 9 C dyz
329 1.182058 10 C dyz 267 -1.155167 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740086D+00
MO Center= -1.2D+00, 7.0D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.588777 6 C s 184 -7.847570 7 C s
311 -7.795386 10 C s 126 -7.049299 5 C s
340 6.646753 11 C s 369 -6.291210 12 C s
97 6.099625 4 C s 209 5.917440 8 Br s
68 -4.816107 3 C s 282 4.812463 9 C s
Vector 268 Occ=0.000000D+00 E= 1.759903D+00
MO Center= 1.6D-01, -1.2D-01, -1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.334622 5 C s 157 -9.270629 6 C py
186 -8.322264 7 C py 189 7.354665 7 C px
97 -6.931169 4 C s 39 -6.616610 2 C s
369 6.646171 12 C s 210 -6.071600 8 Br s
209 -5.957160 8 Br s 371 5.939242 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865409D+00
MO Center= -1.7D+00, 5.8D-01, -7.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.519299 12 C py 156 6.086357 6 C px
186 -5.891367 7 C py 68 5.857790 3 C s
40 -5.623982 2 C px 340 5.621602 11 C s
370 4.785824 12 C px 39 -4.538400 2 C s
369 4.463579 12 C s 157 -4.023940 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904704D+00
MO Center= -2.5D+00, 1.4D+00, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.493174 2 C dyz 385 -1.952728 12 C dxz
28 -1.718893 1 O dyz 84 1.621441 3 C dxz
171 -1.618401 6 C dxz 144 -1.511094 5 C dyz
113 1.328620 4 C dxz 387 1.181492 12 C dyz
86 1.098578 3 C dyz 173 -0.885867 6 C dyz
Vector 271 Occ=0.000000D+00 E= 1.916203D+00
MO Center= 2.4D-01, 1.3D+00, -5.5D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.655063 8 Br s 241 -8.320844 8 Br dxx
210 7.111131 8 Br s 208 -6.988405 8 Br s
126 6.428151 5 C s 246 -6.318136 8 Br dzz
244 -5.933994 8 Br dyy 157 -4.027455 6 C py
247 -3.921499 8 Br dxx 250 -3.657356 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930386D+00
MO Center= 4.2D-01, -5.6D-01, -1.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.114582 8 Br s 126 -11.044973 5 C s
68 -9.601107 3 C s 282 -9.517856 9 C s
155 9.148577 6 C s 97 8.945343 4 C s
371 -8.624516 12 C py 157 8.410585 6 C py
340 -8.089061 11 C s 39 8.029912 2 C s
Vector 273 Occ=0.000000D+00 E= 1.943005D+00
MO Center= -4.2D-01, -1.7D+00, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.307354 8 Br s 210 11.361811 8 Br s
241 -9.792637 8 Br dxx 208 -9.032079 8 Br s
282 8.310474 9 C s 244 -8.227416 8 Br dyy
246 -8.218855 8 Br dzz 189 -5.329328 7 C px
247 -4.956338 8 Br dxx 312 -4.969950 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970292D+00
MO Center= 7.8D-01, -1.4D-01, 3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.156691 8 Br s 210 15.343300 8 Br s
208 -13.960705 8 Br s 241 -13.908511 8 Br dxx
244 -12.971333 8 Br dyy 246 -12.402452 8 Br dzz
156 -9.431255 6 C px 282 8.608183 9 C s
252 -7.560611 8 Br dzz 340 7.546422 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990438D+00
MO Center= 2.2D+00, -8.2D-01, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -2.477350 8 Br dyz 239 2.437765 8 Br dyz
257 -2.359724 8 Br fxyz 267 1.704018 8 Br fxyz
251 1.099829 8 Br dyz 233 -0.705171 8 Br dyz
162 0.649001 6 C pz 97 0.578863 4 C s
133 -0.561586 5 C pz 126 -0.499528 5 C s
Vector 276 Occ=0.000000D+00 E= 1.991150D+00
MO Center= -2.8D-01, 1.8D+00, -2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.191049 4 C s 126 -9.866582 5 C s
68 -9.581153 3 C s 157 7.267016 6 C py
39 6.175059 2 C s 69 -5.942695 3 C px
112 -5.625801 4 C dxy 371 -5.425288 12 C py
83 -5.036300 3 C dxy 127 4.952112 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014584D+00
MO Center= -1.8D+00, 9.4D-01, -7.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.533391 2 C dxz 26 1.812997 1 O dxz
257 -1.723449 8 Br fxyz 387 -1.435219 12 C dyz
267 1.272731 8 Br fxyz 311 -1.268451 10 C s
340 1.193611 11 C s 86 1.182069 3 C dyz
209 -1.082092 8 Br s 162 -1.021112 6 C pz
Vector 278 Occ=0.000000D+00 E= 2.016747D+00
MO Center= -8.9D-01, -1.5D+00, -6.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.178676 10 C s 340 -11.245326 11 C s
209 11.142132 8 Br s 282 -9.366388 9 C s
184 6.570268 7 C s 369 6.408097 12 C s
157 5.483111 6 C py 283 5.436358 9 C px
185 -5.390698 7 C px 371 -5.414560 12 C py
Vector 279 Occ=0.000000D+00 E= 2.038259D+00
MO Center= 2.4D+00, -8.9D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.247352 8 Br fyyz 270 -2.151623 8 Br fyyz
262 -1.191115 8 Br fzzz 257 0.978202 8 Br fxyz
272 0.896995 8 Br fzzz 267 -0.620016 8 Br fxyz
255 0.493412 8 Br fxxz 265 -0.473099 8 Br fxxz
144 -0.391081 5 C dyz 385 -0.390076 12 C dxz
Vector 280 Occ=0.000000D+00 E= 2.065189D+00
MO Center= 2.7D-01, 7.0D-02, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.439841 8 Br s 210 4.466505 8 Br s
241 -3.730074 8 Br dxx 246 -3.684522 8 Br dzz
370 -3.690680 12 C px 340 -3.570140 11 C s
208 -3.491743 8 Br s 315 3.425171 10 C s
188 -3.174468 7 C s 244 -2.484126 8 Br dyy
Vector 281 Occ=0.000000D+00 E= 2.068580D+00
MO Center= 1.9D+00, -6.0D-01, 3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.147586 8 Br fxyz 267 -2.894184 8 Br fxyz
243 -1.632175 8 Br dxz 219 1.456673 8 Br pz
255 -1.390551 8 Br fxxz 237 1.335567 8 Br dxz
162 -1.071256 6 C pz 55 0.886957 2 C dxz
191 0.891022 7 C pz 245 -0.860966 8 Br dyz
Vector 282 Occ=0.000000D+00 E= 2.074884D+00
MO Center= 2.0D+00, -9.4D-01, 4.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.668630 8 Br pz 243 -2.622154 8 Br dxz
255 -2.243010 8 Br fxxz 257 -2.181754 8 Br fxyz
237 2.164104 8 Br dxz 216 1.530529 8 Br pz
270 -1.486375 8 Br fyyz 267 1.440090 8 Br fxyz
265 1.114889 8 Br fxxz 191 1.038245 7 C pz
Vector 283 Occ=0.000000D+00 E= 2.084077D+00
MO Center= 1.5D+00, -9.4D-01, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.928663 8 Br s 210 6.854382 8 Br s
244 -6.299411 8 Br dyy 208 -6.002829 8 Br s
282 5.894443 9 C s 184 -5.205405 7 C s
241 -5.046602 8 Br dxx 246 -4.914380 8 Br dzz
311 -4.877893 10 C s 340 4.318536 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107266D+00
MO Center= 7.6D-01, -3.1D-01, 9.3D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.906661 8 Br s 210 12.218525 8 Br s
369 -10.473877 12 C s 246 -9.725145 8 Br dzz
208 -9.544734 8 Br s 244 -8.499925 8 Br dyy
156 -8.241430 6 C px 241 -7.193019 8 Br dxx
370 -6.302679 12 C px 250 -5.588427 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.116005D+00
MO Center= 2.4D+00, -8.7D-01, 5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.910943 8 Br fxxz 265 -2.464712 8 Br fxxz
243 -1.657413 8 Br dxz 260 -1.417416 8 Br fyyz
249 1.348784 8 Br dxz 237 1.217897 8 Br dxz
219 1.154392 8 Br pz 376 -1.041142 12 C pz
262 -0.990988 8 Br fzzz 173 0.912661 6 C dyz
Vector 286 Occ=0.000000D+00 E= 2.125055D+00
MO Center= 1.4D+00, -7.1D-02, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.420243 7 C px 155 4.499017 6 C s
169 3.035149 6 C dxx 141 2.783053 5 C dxy
383 -2.774027 12 C dxx 209 2.625417 8 Br s
157 -2.555715 6 C py 186 -2.477479 7 C py
315 -2.413513 10 C s 184 -2.368931 7 C s
Vector 287 Occ=0.000000D+00 E= 2.146478D+00
MO Center= 9.6D-01, -4.4D-01, 6.4D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.082499 8 Br s 155 6.960420 6 C s
186 -6.754646 7 C py 184 -6.533059 7 C s
218 5.323444 8 Br py 157 -5.156665 6 C py
210 4.901287 8 Br s 156 3.491087 6 C px
283 -3.424299 9 C px 93 -3.358146 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180553D+00
MO Center= -5.2D-01, 1.4D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.549634 12 C dyy 97 -4.201740 4 C s
40 -3.958497 2 C px 68 3.952493 3 C s
282 -3.650533 9 C s 126 3.582261 5 C s
430 -3.297417 17 H s 297 -3.173872 9 C dxy
209 3.095264 8 Br s 315 -3.032959 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217809D+00
MO Center= 1.4D+00, -1.5D-01, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.352474 8 Br s 155 -9.055538 6 C s
186 7.534615 7 C py 340 6.526572 11 C s
282 6.119682 9 C s 218 -5.924036 8 Br py
210 5.587024 8 Br s 189 -5.187062 7 C px
156 -4.254099 6 C px 311 -3.578319 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249480D+00
MO Center= -7.8D-01, 6.4D-01, -4.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.484111 8 Br s 140 8.056861 5 C dxx
420 -7.128702 16 H s 122 6.422703 5 C s
114 -5.748325 4 C dyy 410 5.264195 15 H s
93 -5.031541 4 C s 210 4.724027 8 Br s
126 -4.442130 5 C s 172 -4.416600 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254962D+00
MO Center= 1.0D+00, -1.5D-01, 1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.741014 8 Br s 210 7.426844 8 Br s
155 -6.542047 6 C s 244 -5.020927 8 Br dyy
208 -4.933627 8 Br s 400 -4.788144 14 H s
223 -4.760012 8 Br px 246 -4.678450 8 Br dzz
268 4.255953 8 Br fxzz 241 -4.088615 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.295213D+00
MO Center= -4.2D-01, -1.8D-01, -3.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.582477 10 C dyy 440 -7.544127 18 H s
209 7.476768 8 Br s 307 7.159371 10 C s
354 -6.525117 11 C dxx 410 -5.597385 15 H s
450 5.545232 19 H s 336 -5.321261 11 C s
400 5.336605 14 H s 114 5.048074 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339276D+00
MO Center= 2.5D+00, -9.2D-01, 5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.587042 8 Br pz 216 15.228976 8 Br pz
222 -8.926087 8 Br pz 265 -8.666109 8 Br fxxz
270 -8.656451 8 Br fyyz 272 -8.657183 8 Br fzzz
255 -7.524850 8 Br fxxz 260 -7.490490 8 Br fyyz
262 -7.487395 8 Br fzzz 225 4.698476 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344940D+00
MO Center= -1.3D-01, -1.8D-01, -2.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.299383 8 Br s 210 10.450858 8 Br s
184 -8.813258 7 C s 223 -6.520344 8 Br px
450 -6.163608 19 H s 39 -6.129282 2 C s
217 -5.945348 8 Br px 354 5.906097 11 C dxx
189 -5.576900 7 C px 384 5.055218 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368212D+00
MO Center= -1.6D+00, 6.0D-01, -7.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.296114 1 O s 184 -7.010003 7 C s
390 -6.918560 13 H s 155 6.827445 6 C s
218 5.861567 8 Br py 140 5.228714 5 C dxx
420 -5.239921 16 H s 12 4.581674 1 O py
410 4.434351 15 H s 170 4.407763 6 C dxy
Vector 296 Occ=0.000000D+00 E= 2.407379D+00
MO Center= -2.0D-01, 2.2D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.012631 8 Br s 10 -7.063996 1 O s
184 -7.087659 7 C s 210 6.205704 8 Br s
218 5.907454 8 Br py 223 -5.071755 8 Br px
217 -4.179367 8 Br px 390 3.788528 13 H s
384 3.703107 12 C dxy 254 -3.590420 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438281D+00
MO Center= -2.2D+00, 7.7D-01, -9.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.501752 8 Br s 10 -10.413933 1 O s
39 -8.038025 2 C s 53 7.716817 2 C dxx
354 7.684468 11 C dxx 369 7.066204 12 C s
450 -6.951904 19 H s 440 6.875524 18 H s
68 6.825936 3 C s 311 6.261264 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484466D+00
MO Center= 1.0D-01, 4.7D-01, -1.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.223527 5 C s 97 -9.175845 4 C s
282 -7.971828 9 C s 140 -7.835534 5 C dxx
410 -7.580239 15 H s 209 7.361336 8 Br s
420 7.351812 16 H s 112 6.736607 4 C dxy
114 6.197037 4 C dyy 186 -5.782867 7 C py
Vector 299 Occ=0.000000D+00 E= 2.495939D+00
MO Center= 4.7D-01, -1.3D-01, -8.5D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.478243 8 Br s 210 8.915683 8 Br s
185 -7.901386 7 C px 246 -5.792310 8 Br dzz
244 -5.692110 8 Br dyy 184 -5.644999 7 C s
217 -5.587822 8 Br px 208 -5.329330 8 Br s
170 5.297138 6 C dxy 189 -5.025894 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541443D+00
MO Center= 1.1D+00, -4.8D-01, 9.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.870403 8 Br py 215 11.951720 8 Br py
264 -7.878581 8 Br fxxy 184 7.266239 7 C s
221 -7.093665 8 Br py 269 -7.079254 8 Br fyyy
271 -6.998836 8 Br fyzz 311 7.020453 10 C s
210 -6.686338 8 Br s 209 -6.646953 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562534D+00
MO Center= -1.5D+00, 9.9D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.727435 8 Br py 68 8.583834 3 C s
97 -8.342813 4 C s 215 7.282676 8 Br py
189 6.536317 7 C px 83 6.031231 3 C dxy
209 -5.945972 8 Br s 54 5.636788 2 C dxy
112 5.642649 4 C dxy 160 -5.641065 6 C px
Vector 302 Occ=0.000000D+00 E= 2.613092D+00
MO Center= -3.1D-01, 7.1D-02, -3.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.669608 8 Br s 217 9.355590 8 Br px
170 9.165483 6 C dxy 184 9.206087 7 C s
209 -8.977087 8 Br s 384 8.926189 12 C dxy
189 7.211010 7 C px 223 6.283287 8 Br px
155 -5.385285 6 C s 214 5.411522 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.632170D+00
MO Center= -7.9D-01, 6.4D-01, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.395395 8 Br pz 216 1.381868 8 Br pz
265 -1.034495 8 Br fxxz 272 -0.902928 8 Br fzzz
270 -0.896825 8 Br fyyz 222 -0.856258 8 Br pz
225 0.717933 8 Br pz 255 -0.657181 8 Br fxxz
262 -0.644467 8 Br fzzz 154 0.637671 6 C pz
Vector 304 Occ=0.000000D+00 E= 2.649373D+00
MO Center= -8.2D-01, -1.6D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.602687 7 C pz 310 0.591460 10 C pz
219 0.564811 8 Br pz 281 0.556801 9 C pz
38 -0.542485 2 C pz 306 -0.520937 10 C pz
96 -0.506417 4 C pz 179 -0.507008 7 C pz
191 0.506837 7 C pz 339 0.501477 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778905D+00
MO Center= -1.8D+00, 8.5D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.932134 8 Br px 209 10.906368 8 Br s
214 6.842208 8 Br px 189 5.269057 7 C px
263 -4.260741 8 Br fxxx 210 -4.135605 8 Br s
266 -4.145599 8 Br fxyy 268 -4.155512 8 Br fxzz
220 -4.029392 8 Br px 39 3.959865 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791670D+00
MO Center= -1.6D+00, 4.0D-01, -8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.009962 12 C pz 217 0.949436 8 Br px
67 0.922559 3 C pz 209 0.909117 8 Br s
339 -0.864833 11 C pz 162 0.781852 6 C pz
63 -0.683918 3 C pz 335 0.646971 11 C pz
368 -0.606716 12 C pz 310 0.591380 10 C pz
Vector 307 Occ=0.000000D+00 E= 2.807477D+00
MO Center= -6.8D-01, -4.0D-01, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.907910 7 C pz 310 -0.904823 10 C pz
209 0.829266 8 Br s 217 0.785033 8 Br px
96 -0.765147 4 C pz 306 0.671285 10 C pz
179 -0.664618 7 C pz 339 -0.651919 11 C pz
298 -0.564845 9 C dxz 92 0.559984 4 C pz
Vector 308 Occ=0.000000D+00 E= 2.813923D+00
MO Center= 2.9D-01, 2.7D-03, -9.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.312690 8 Br s 217 17.611676 8 Br px
214 10.087963 8 Br px 208 -6.676519 8 Br s
263 -6.524822 8 Br fxxx 282 6.344674 9 C s
241 -6.294147 8 Br dxx 268 -6.196422 8 Br fxzz
246 -6.002700 8 Br dzz 220 -5.913075 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.819048D+00
MO Center= -4.3D-01, 1.5D+00, -3.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.323530 8 Br s 217 1.106788 8 Br px
125 0.999373 5 C pz 38 -0.835203 2 C pz
376 -0.781418 12 C pz 96 0.744934 4 C pz
121 -0.746796 5 C pz 214 0.633900 8 Br px
34 0.599289 2 C pz 183 0.559014 7 C pz
Vector 310 Occ=0.000000D+00 E= 2.838399D+00
MO Center= -8.4D-01, -5.8D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.099976 9 C pz 162 -0.824489 6 C pz
277 -0.784337 9 C pz 376 0.773256 12 C pz
368 0.766388 12 C pz 267 0.659933 8 Br fxyz
202 0.573488 7 C dyz 364 -0.540983 12 C pz
154 -0.531939 6 C pz 96 0.520232 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841773D+00
MO Center= -7.9D-01, 7.5D-01, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.880829 5 C pz 67 -0.696204 3 C pz
310 0.686102 10 C pz 121 -0.626328 5 C pz
96 -0.582476 4 C pz 339 -0.555480 11 C pz
38 0.552335 2 C pz 63 0.502509 3 C pz
306 -0.490048 10 C pz 46 0.484674 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895325D+00
MO Center= -6.6D-01, 1.8D+00, -3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.860742 12 C s 156 6.247032 6 C px
370 5.679802 12 C px 217 -5.421569 8 Br px
40 -4.639825 2 C px 155 -4.513122 6 C s
410 4.210084 15 H s 10 -4.133942 1 O s
68 3.911432 3 C s 189 -3.292750 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917278D+00
MO Center= -1.0D+00, -1.1D+00, -6.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.035389 8 Br s 155 -8.634559 6 C s
185 -6.347552 7 C px 39 6.236408 2 C s
217 5.206686 8 Br px 440 -4.976527 18 H s
157 4.656178 6 C py 184 4.576099 7 C s
370 4.050508 12 C px 208 -3.915935 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925397D+00
MO Center= -8.9D-01, 3.0D-01, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.030903 6 C pz 154 0.981505 6 C pz
38 -0.786931 2 C pz 368 0.779993 12 C pz
150 -0.650722 6 C pz 202 -0.608051 7 C dyz
183 -0.604999 7 C pz 281 -0.585594 9 C pz
376 -0.583861 12 C pz 34 0.545073 2 C pz
Vector 315 Occ=0.000000D+00 E= 3.026325D+00
MO Center= -7.2D-01, -5.0D-02, -5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.147617 8 Br s 217 5.084480 8 Br px
184 4.087813 7 C s 156 -3.422432 6 C px
369 -3.266139 12 C s 370 -3.251065 12 C px
214 2.931164 8 Br px 430 -2.842714 17 H s
186 2.627213 7 C py 283 2.605630 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042614D+00
MO Center= -7.9D-01, 5.7D-01, -4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.628963 9 C s 68 4.369803 3 C s
420 -4.122867 16 H s 157 3.724457 6 C py
127 3.649330 5 C px 340 -3.492875 11 C s
126 -3.450264 5 C s 341 -3.426314 11 C px
371 -3.408483 12 C py 450 -3.307174 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049413D+00
MO Center= -9.2D-01, 3.1D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.726578 8 Br fxyz 191 0.718444 7 C pz
162 -0.647027 6 C pz 51 0.627679 2 C dyz
323 0.613785 10 C dyz 379 0.596212 12 C dxz
165 -0.529659 6 C dxz 350 0.514291 11 C dxz
138 0.507101 5 C dyz 202 0.500960 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065499D+00
MO Center= -1.0D+00, -9.9D-01, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.273921 8 Br s 184 4.773051 7 C s
217 3.948541 8 Br px 282 -3.637255 9 C s
214 2.234981 8 Br px 283 2.227493 9 C px
185 -2.168714 7 C px 341 2.073866 11 C px
430 -2.054255 17 H s 315 1.944039 10 C s
Vector 319 Occ=0.000000D+00 E= 3.079701D+00
MO Center= -3.7D-01, 1.7D+00, -2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.279978 8 Br s 39 -5.463465 2 C s
370 -4.848445 12 C px 155 4.635621 6 C s
217 3.889817 8 Br px 218 -3.782804 8 Br py
184 3.664129 7 C s 127 3.607389 5 C px
156 -3.379996 6 C px 208 -2.603382 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.082666D+00
MO Center= -9.0D-01, 4.8D-01, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.144032 6 C pz 209 1.073686 8 Br s
376 -1.063117 12 C pz 39 -0.835679 2 C s
370 -0.714985 12 C px 267 0.644467 8 Br fxyz
155 0.636630 6 C s 191 -0.635866 7 C pz
49 0.628558 2 C dxz 184 0.578355 7 C s
Vector 321 Occ=0.000000D+00 E= 3.135071D+00
MO Center= -7.7D-01, 1.0D+00, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.121953 6 C pz 368 -0.969865 12 C pz
162 0.894691 6 C pz 158 -0.880598 6 C pz
376 -0.860966 12 C pz 372 0.803312 12 C pz
96 0.757748 4 C pz 67 -0.734619 3 C pz
150 -0.703542 6 C pz 115 -0.648564 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152079D+00
MO Center= -8.2D-01, -2.5D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.962011 7 C pz 339 -0.898715 11 C pz
387 -0.794135 12 C dyz 310 0.786784 10 C pz
329 0.755096 10 C dyz 173 0.737723 6 C dyz
356 -0.727490 11 C dxz 300 -0.689559 9 C dyz
281 -0.683545 9 C pz 38 0.678255 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207068D+00
MO Center= -1.7D+00, 9.2D-01, -8.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.099932 1 O s 68 -3.441164 3 C s
39 3.394060 2 C s 14 -3.018040 1 O s
156 2.831065 6 C px 40 2.339248 2 C px
155 2.272312 6 C s 186 -2.165570 7 C py
27 -1.860055 1 O dyy 29 -1.792471 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.209825D+00
MO Center= -9.4D-01, 2.5D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.813746 10 C dyz 107 -0.671936 4 C dxz
78 0.632789 3 C dxz 138 -0.634276 5 C dyz
294 0.582380 9 C dyz 329 -0.519657 10 C dyz
51 -0.513919 2 C dyz 358 0.481776 11 C dyz
350 0.453269 11 C dxz 202 0.448564 7 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215737D+00
MO Center= -8.0D-01, 2.4D-02, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.840407 10 C dxz 292 0.790969 9 C dxz
109 0.663289 4 C dyz 352 -0.599535 11 C dyz
327 0.536452 10 C dxz 298 -0.533460 9 C dxz
80 0.506147 3 C dyz 196 -0.506702 7 C dyz
368 0.484947 12 C pz 57 0.394068 2 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226075D+00
MO Center= -1.0D+00, 1.5D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.469899 7 C s 155 -4.353943 6 C s
340 4.100061 11 C s 68 4.021689 3 C s
282 3.866626 9 C s 186 3.333073 7 C py
10 -2.344347 1 O s 209 -2.349607 8 Br s
440 -2.285084 18 H s 40 -2.273711 2 C px
Vector 327 Occ=0.000000D+00 E= 3.256317D+00
MO Center= -9.8D-01, -9.0D-02, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.673508 6 C s 157 -4.537380 6 C py
185 3.900674 7 C px 370 -3.777832 12 C px
186 -3.533117 7 C py 184 -3.483044 7 C s
209 -3.466967 8 Br s 39 -3.297860 2 C s
371 2.558242 12 C py 41 2.431833 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297571D+00
MO Center= -8.7D-01, 1.8D+00, -4.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.926225 5 C dxz 86 0.905844 3 C dyz
80 -0.844378 3 C dyz 49 0.801476 2 C dxz
115 -0.719392 4 C dyz 142 -0.664727 5 C dxz
51 0.652966 2 C dyz 109 0.605040 4 C dyz
57 -0.481775 2 C dyz 55 -0.455889 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307465D+00
MO Center= -1.3D+00, 7.0D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.930995 1 O s 369 -5.705165 12 C s
155 5.483675 6 C s 370 -5.156994 12 C px
68 -5.031136 3 C s 156 -4.845887 6 C px
40 3.534217 2 C px 217 -3.399328 8 Br px
184 3.271628 7 C s 210 2.113846 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314860D+00
MO Center= -1.0D+00, -9.5D-02, -6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.444119 7 C s 126 6.113259 5 C s
39 -5.927634 2 C s 156 -5.381701 6 C px
369 -4.313094 12 C s 370 -4.128954 12 C px
340 -3.918458 11 C s 68 3.056337 3 C s
97 -2.899745 4 C s 10 -2.821239 1 O s
Vector 331 Occ=0.000000D+00 E= 3.317899D+00
MO Center= -7.7D-01, -9.8D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.911586 9 C dyz 300 -0.893332 9 C dyz
350 -0.811320 11 C dxz 356 0.749896 11 C dxz
196 -0.703109 7 C dyz 202 0.632102 7 C dyz
327 -0.602870 10 C dxz 321 0.598235 10 C dxz
165 -0.508427 6 C dxz 194 -0.456444 7 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336099D+00
MO Center= -1.6D+00, 2.8D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.207413 1 O s 282 -3.387665 9 C s
40 3.319773 2 C px 340 -3.258429 11 C s
370 -3.156473 12 C px 410 -2.932528 15 H s
97 2.573632 4 C s 384 -2.568642 12 C dxy
170 -2.297002 6 C dxy 156 -1.926083 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356160D+00
MO Center= -1.0D+00, 8.4D-03, -6.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.811536 11 C dyz 196 -0.673866 7 C dyz
292 0.649595 9 C dxz 49 -0.609503 2 C dxz
381 -0.597178 12 C dyz 51 0.590587 2 C dyz
329 0.569175 10 C dyz 358 -0.570060 11 C dyz
107 -0.564586 4 C dxz 138 -0.519222 5 C dyz
Vector 334 Occ=0.000000D+00 E= 3.360179D+00
MO Center= -8.3D-01, 8.5D-01, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.891427 4 C s 369 -5.151100 12 C s
10 4.641068 1 O s 156 -4.618013 6 C px
155 4.506496 6 C s 370 -3.501087 12 C px
69 -3.125487 3 C px 209 -3.094933 8 Br s
400 -3.073430 14 H s 40 2.937514 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371568D+00
MO Center= -5.8D-01, 9.6D-01, -4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.880073 6 C dyz 78 0.833835 3 C dxz
138 0.765466 5 C dyz 144 -0.596892 5 C dyz
187 0.596643 7 C pz 84 -0.589573 3 C dxz
165 -0.538459 6 C dxz 194 -0.539509 7 C dxz
173 0.530260 6 C dyz 158 -0.523266 6 C pz
Vector 336 Occ=0.000000D+00 E= 3.378629D+00
MO Center= -8.2D-01, -1.0D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.609029 10 C s 155 -6.756143 6 C s
282 -6.208471 9 C s 430 -4.017724 17 H s
217 -3.986533 8 Br px 126 3.780095 5 C s
450 -3.673643 19 H s 283 3.343783 9 C px
369 3.341076 12 C s 185 -3.283415 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385249D+00
MO Center= -7.9D-01, 9.4D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.052871 6 C dxy 384 2.951811 12 C dxy
68 2.824917 3 C s 369 2.457950 12 C s
209 -2.434213 8 Br s 217 -2.307813 8 Br px
440 2.069085 18 H s 39 -1.976656 2 C s
103 -1.752625 4 C py 54 1.719525 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395526D+00
MO Center= -1.1D+00, 5.8D-01, -5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.362745 12 C s 155 5.820974 6 C s
68 -3.704730 3 C s 311 -3.623970 10 C s
282 -3.572343 9 C s 186 -3.344643 7 C py
39 3.249629 2 C s 97 -2.989798 4 C s
156 2.911766 6 C px 209 2.149313 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408729D+00
MO Center= -1.1D+00, 5.5D-01, -5.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.489168 12 C s 39 -4.853530 2 C s
340 -4.736111 11 C s 282 -3.852559 9 C s
155 3.438526 6 C s 40 -3.271198 2 C px
341 -3.229406 11 C px 97 -2.767667 4 C s
440 2.515081 18 H s 10 -2.376411 1 O s
Vector 340 Occ=0.000000D+00 E= 3.440709D+00
MO Center= -3.0D-01, 5.7D-01, -3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.420183 7 C s 282 -3.983154 9 C s
284 -2.811116 9 C py 39 -2.778301 2 C s
185 -2.708268 7 C px 370 -2.607569 12 C px
156 -2.566753 6 C px 209 2.408408 8 Br s
311 2.313169 10 C s 430 -2.323332 17 H s
Vector 341 Occ=0.000000D+00 E= 3.459788D+00
MO Center= -1.3D+00, 5.7D-01, -6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.875849 6 C pz 372 -0.794543 12 C pz
51 0.787278 2 C dyz 107 -0.773654 4 C dxz
55 0.766065 2 C dxz 352 -0.739926 11 C dyz
292 -0.735040 9 C dxz 49 -0.722944 2 C dxz
376 0.716699 12 C pz 162 -0.686279 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472730D+00
MO Center= -6.7D-01, -2.5D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.637789 10 C s 282 -6.106196 9 C s
217 4.666853 8 Br px 369 4.664210 12 C s
155 -4.368027 6 C s 340 -3.934398 11 C s
126 3.510446 5 C s 39 -3.278088 2 C s
313 2.803439 10 C py 214 2.598516 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492455D+00
MO Center= -4.7D-01, -2.8D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.765496 10 C dxz 294 0.759487 9 C dyz
187 0.752836 7 C pz 285 -0.709944 9 C pz
196 0.695857 7 C dyz 171 -0.681367 6 C dxz
300 -0.641260 9 C dyz 165 0.630204 6 C dxz
372 -0.612961 12 C pz 78 -0.572873 3 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497886D+00
MO Center= -8.5D-01, -1.0D-01, -5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.620153 3 C s 97 -5.854771 4 C s
340 5.671170 11 C s 40 -4.357916 2 C px
217 -4.150733 8 Br px 311 -3.973930 10 C s
39 -3.595744 2 C s 370 3.269391 12 C px
155 -3.219044 6 C s 70 -3.188155 3 C py
Vector 345 Occ=0.000000D+00 E= 3.510948D+00
MO Center= -6.3D-01, 4.7D-01, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.180375 11 C s 369 -6.813961 12 C s
311 -5.940350 10 C s 97 5.834472 4 C s
68 -5.598450 3 C s 126 -5.388069 5 C s
155 5.204526 6 C s 157 5.072795 6 C py
282 4.905599 9 C s 127 4.284615 5 C px
Vector 346 Occ=0.000000D+00 E= 3.530120D+00
MO Center= -1.3D+00, 6.6D-01, -6.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.706738 5 C s 371 -5.684748 12 C py
97 -3.995714 4 C s 10 3.503512 1 O s
40 3.490290 2 C px 99 3.323630 4 C py
156 -3.338679 6 C px 282 3.051580 9 C s
284 2.959726 9 C py 185 2.930918 7 C px
Vector 347 Occ=0.000000D+00 E= 3.530601D+00
MO Center= -9.1D-01, 5.7D-01, -5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.233096 5 C s 371 -1.884417 12 C py
97 -1.394964 4 C s 10 1.153189 1 O s
40 1.143260 2 C px 99 1.137738 4 C py
156 -1.082723 6 C px 185 0.953285 7 C px
284 0.953836 9 C py 282 0.924256 9 C s
Vector 348 Occ=0.000000D+00 E= 3.547782D+00
MO Center= -8.2D-01, 2.8D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.337276 10 C s 369 10.256142 12 C s
97 -9.742839 4 C s 68 9.673169 3 C s
155 -9.141796 6 C s 282 -9.051784 9 C s
340 -6.461216 11 C s 370 6.297290 12 C px
156 5.997829 6 C px 184 5.180248 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568636D+00
MO Center= -8.8D-01, 1.7D-01, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.984823 9 C dxz 84 0.901665 3 C dxz
113 0.862644 4 C dxz 292 0.850139 9 C dxz
327 -0.844789 10 C dxz 78 -0.755901 3 C dxz
381 0.752030 12 C dyz 107 -0.729072 4 C dxz
387 -0.726347 12 C dyz 321 0.685958 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580783D+00
MO Center= -8.7D-01, 1.1D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.382555 11 C s 97 -3.818365 4 C s
184 -3.656019 7 C s 311 -2.805778 10 C s
217 -2.671661 8 Br px 127 -2.591460 5 C px
39 -2.575470 2 C s 99 2.208702 4 C py
371 2.173534 12 C py 126 2.108790 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589270D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.020712 6 C dxz 57 0.968364 2 C dyz
165 -0.869017 6 C dxz 144 0.827197 5 C dyz
51 -0.759711 2 C dyz 86 0.721480 3 C dyz
55 0.716988 2 C dxz 138 -0.710492 5 C dyz
142 -0.687844 5 C dxz 49 -0.651418 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599312D+00
MO Center= -7.6D-01, 4.2D-01, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.156357 12 C dxz 162 1.013775 6 C pz
376 -0.932909 12 C pz 379 -0.915771 12 C dxz
171 0.775284 6 C dxz 115 -0.693600 4 C dyz
113 0.683136 4 C dxz 107 -0.676857 4 C dxz
109 0.669853 4 C dyz 329 -0.661300 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616626D+00
MO Center= -8.9D-01, -5.6D-01, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.057399 7 C dyz 162 0.967656 6 C pz
196 -0.930457 7 C dyz 358 0.875031 11 C dyz
356 -0.843271 11 C dxz 385 0.818525 12 C dxz
352 -0.812982 11 C dyz 379 -0.692177 12 C dxz
376 -0.686352 12 C pz 329 0.665597 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622600D+00
MO Center= -7.6D-01, 1.9D-01, -4.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.874879 3 C s 39 -6.101870 2 C s
282 -5.905622 9 C s 369 5.319054 12 C s
156 4.954649 6 C px 184 4.711397 7 C s
155 -4.461500 6 C s 370 4.041313 12 C px
185 -3.063270 7 C px 340 2.967891 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632520D+00
MO Center= -1.0D+00, -2.3D-02, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.425595 5 C s 184 -4.363572 7 C s
97 -4.063881 4 C s 282 3.382491 9 C s
369 2.603371 12 C s 189 -2.537597 7 C px
127 -2.184417 5 C px 342 -2.170697 11 C py
160 1.993055 6 C px 10 1.957034 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657887D+00
MO Center= -1.0D+00, -5.0D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.286368 11 C dxz 387 1.267765 12 C dyz
381 -0.960329 12 C dyz 142 0.820394 5 C dxz
343 0.797218 11 C pz 329 -0.781001 10 C dyz
372 -0.743936 12 C pz 327 -0.723932 10 C dxz
173 0.710827 6 C dyz 350 -0.704102 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.672231D+00
MO Center= -7.3D-01, 5.5D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.932858 6 C s 369 -8.600954 12 C s
311 -7.500156 10 C s 97 7.237733 4 C s
282 6.154833 9 C s 126 -4.882370 5 C s
340 4.814383 11 C s 68 -4.538959 3 C s
370 -4.174760 12 C px 184 -4.121266 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691312D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.592538 2 C dxz 86 1.317509 3 C dyz
115 -1.237798 4 C dyz 142 1.149715 5 C dxz
158 1.142001 6 C pz 200 1.079324 7 C dxz
387 -1.019928 12 C dyz 372 -0.991530 12 C pz
42 0.974023 2 C pz 71 -0.960887 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717720D+00
MO Center= -9.8D-01, 6.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.176678 9 C dyz 200 1.084270 7 C dxz
329 -0.989085 10 C dyz 86 -0.898459 3 C dyz
115 0.885406 4 C dyz 144 0.871836 5 C dyz
138 -0.739931 5 C dyz 57 -0.728703 2 C dyz
113 -0.726110 4 C dxz 194 -0.676056 7 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727683D+00
MO Center= -1.2D+00, 5.1D-01, -6.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.221525 11 C s 157 -10.844514 6 C py
369 -9.740549 12 C s 371 9.652438 12 C py
126 9.541551 5 C s 185 6.412657 7 C px
184 -6.132758 7 C s 156 -5.229582 6 C px
282 5.005975 9 C s 128 -4.166647 5 C py
Vector 361 Occ=0.000000D+00 E= 3.740273D+00
MO Center= -9.9D-01, 7.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.615330 5 C s 39 -11.548438 2 C s
157 -9.448011 6 C py 371 9.307976 12 C py
97 -8.767398 4 C s 68 8.453925 3 C s
340 7.573998 11 C s 40 -6.070230 2 C px
185 5.643570 7 C px 311 -5.474037 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750467D+00
MO Center= -5.4D-01, 1.3D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.989631 7 C s 39 8.090951 2 C s
282 -6.863737 9 C s 155 -6.591677 6 C s
68 -6.492520 3 C s 311 6.357785 10 C s
97 6.235914 4 C s 340 -6.030031 11 C s
370 3.910702 12 C px 341 -3.843357 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775619D+00
MO Center= -1.3D+00, 4.8D-01, -7.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.098176 3 C s 39 6.886480 2 C s
126 -5.467910 5 C s 97 4.889210 4 C s
282 -4.397406 9 C s 184 4.289972 7 C s
155 3.692041 6 C s 369 -3.454522 12 C s
157 3.312001 6 C py 127 3.263714 5 C px
Vector 364 Occ=0.000000D+00 E= 3.777362D+00
MO Center= -1.8D+00, 7.8D-01, -7.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.596340 3 C s 39 4.371364 2 C s
126 -3.582001 5 C s 97 3.128796 4 C s
282 -2.748027 9 C s 184 2.678240 7 C s
155 2.542876 6 C s 369 -2.240868 12 C s
157 2.182410 6 C py 127 2.151318 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816644D+00
MO Center= -6.8D-01, -1.3D-01, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.479861 6 C dyz 387 -2.273914 12 C dyz
202 1.542079 7 C dyz 298 1.356086 9 C dxz
358 -1.220657 11 C dyz 327 1.190245 10 C dxz
142 1.174833 5 C dxz 55 1.112944 2 C dxz
171 -1.104812 6 C dxz 167 -1.085941 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834630D+00
MO Center= -9.6D-01, 1.5D+00, -5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.459823 7 C s 155 14.250567 6 C s
340 13.645303 11 C s 369 -13.258302 12 C s
311 -10.821167 10 C s 282 10.399550 9 C s
371 7.043274 12 C py 157 -6.641117 6 C py
341 5.395323 11 C px 185 4.435775 7 C px
Vector 367 Occ=0.000000D+00 E= 3.853208D+00
MO Center= -1.7D+00, 1.0D+00, -7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.231079 12 C dxz 171 2.024378 6 C dxz
57 -1.791699 2 C dyz 144 1.261447 5 C dyz
200 -0.994966 7 C dxz 173 0.974323 6 C dyz
379 -0.899567 12 C dxz 84 -0.893837 3 C dxz
356 -0.897855 11 C dxz 165 -0.842125 6 C dxz
Vector 368 Occ=0.000000D+00 E= 3.857123D+00
MO Center= -9.6D-01, -9.4D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.721685 6 C s 369 -13.270755 12 C s
39 9.738702 2 C s 126 -9.658772 5 C s
68 -8.062905 3 C s 97 7.820938 4 C s
184 -6.917987 7 C s 340 5.292692 11 C s
40 4.647857 2 C px 311 -4.483547 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879150D+00
MO Center= -6.5D-01, 2.8D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.443760 12 C s 155 -12.660011 6 C s
126 12.492565 5 C s 39 -12.352985 2 C s
68 11.451547 3 C s 97 -9.445278 4 C s
157 -9.103849 6 C py 127 -6.238167 5 C px
186 -4.478815 7 C py 156 4.348403 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909765D+00
MO Center= -8.6D-01, 7.6D-01, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.257195 12 C s 155 16.737289 6 C s
39 9.692224 2 C s 68 -9.121113 3 C s
184 -8.697881 7 C s 370 -6.450631 12 C px
112 6.411824 4 C dxy 40 6.196105 2 C px
97 6.050493 4 C s 156 -5.984923 6 C px
Vector 371 Occ=0.000000D+00 E= 3.933133D+00
MO Center= -9.5D-01, -5.5D-02, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.173727 7 C s 39 10.565280 2 C s
170 -9.293188 6 C dxy 282 -9.051438 9 C s
384 -8.993374 12 C dxy 311 7.686469 10 C s
326 7.661880 10 C dxy 155 -7.143771 6 C s
340 -7.111239 11 C s 97 6.724594 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954984D+00
MO Center= -1.1D+00, 2.3D+00, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.776066 14 H pz 408 -0.663870 14 H pz
415 0.647924 15 H pz 80 -0.552956 3 C dyz
86 0.548491 3 C dyz 418 -0.505377 15 H pz
109 -0.479010 4 C dyz 200 -0.443260 7 C dxz
173 0.364282 6 C dyz 84 -0.359433 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967609D+00
MO Center= -1.5D+00, -1.3D+00, -8.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832680 6 C pz 445 0.814464 18 H pz
376 -0.698638 12 C pz 448 -0.666754 18 H pz
191 -0.637103 7 C pz 323 0.594387 10 C dyz
329 -0.481022 10 C dyz 455 0.465857 19 H pz
387 -0.434637 12 C dyz 435 0.428889 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998479D+00
MO Center= -6.3D-01, 1.8D+00, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.698395 14 H pz 408 -0.659430 14 H pz
415 -0.620495 15 H pz 86 0.617118 3 C dyz
418 0.561959 15 H pz 435 -0.512094 17 H pz
115 -0.504901 4 C dyz 300 0.487037 9 C dyz
438 0.489164 17 H pz 80 -0.471344 3 C dyz
Vector 375 Occ=0.000000D+00 E= 4.000038D+00
MO Center= -8.0D-01, -8.3D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.753709 17 H pz 356 0.723648 11 C dxz
438 -0.676059 17 H pz 455 -0.622262 19 H pz
350 -0.596921 11 C dxz 458 0.578776 19 H pz
300 -0.557645 9 C dyz 387 0.529192 12 C dyz
294 0.519310 9 C dyz 173 -0.472534 6 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006685D+00
MO Center= -1.2D+00, 1.4D+00, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.031697 4 C s 68 5.993648 3 C s
112 5.124534 4 C dxy 410 -4.032929 15 H s
83 3.368925 3 C dxy 326 3.148182 10 C dxy
126 2.991380 5 C s 369 2.897780 12 C s
128 2.823952 5 C py 370 2.792030 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021343D+00
MO Center= -1.1D+00, -9.4D-01, -6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.675510 10 C dyz 445 -0.645797 18 H pz
448 0.641871 18 H pz 455 0.608424 19 H pz
356 -0.604800 11 C dxz 458 -0.580552 19 H pz
142 0.521326 5 C dxz 425 0.482932 16 H pz
323 -0.479414 10 C dyz 435 0.466698 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041605D+00
MO Center= 1.4D-01, 9.3D-01, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.066249 6 C pz 425 -0.908952 16 H pz
376 -0.877397 12 C pz 428 0.854301 16 H pz
142 -0.783945 5 C dxz 136 0.644210 5 C dxz
129 -0.583799 5 C pz 191 -0.556186 7 C pz
455 0.507631 19 H pz 158 0.484176 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042302D+00
MO Center= -2.4D+00, 1.3D+00, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.079192 2 C s 369 -5.380521 12 C s
97 3.891318 4 C s 365 2.965214 12 C s
282 -2.783912 9 C s 68 -2.391940 3 C s
311 2.375525 10 C s 386 2.381462 12 C dyy
430 -2.248691 17 H s 54 2.168156 2 C dxy
Vector 380 Occ=0.000000D+00 E= 4.045536D+00
MO Center= -9.4D-01, 6.6D-02, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.938708 6 C s 340 5.713169 11 C s
184 -5.492712 7 C s 369 -5.097984 12 C s
311 -4.582152 10 C s 140 3.820608 5 C dxx
126 -3.767523 5 C s 420 -3.430600 16 H s
39 3.397781 2 C s 97 3.249604 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065815D+00
MO Center= -8.5D-01, 3.6D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.968940 6 C s 369 -6.089169 12 C s
126 -4.887374 5 C s 97 3.732381 4 C s
140 3.508405 5 C dxx 420 -3.448887 16 H s
370 -3.239684 12 C px 311 -2.875901 10 C s
39 2.630434 2 C s 156 -2.612034 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100409D+00
MO Center= -5.8D-01, 4.5D-01, -4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.620194 5 C s 97 -7.238452 4 C s
39 -6.844976 2 C s 68 5.587137 3 C s
430 -4.482702 17 H s 122 -4.171168 5 C s
140 -4.103672 5 C dxx 157 -4.049231 6 C py
299 3.864338 9 C dyy 278 3.745641 9 C s
Vector 383 Occ=0.000000D+00 E= 4.122912D+00
MO Center= -8.6D-01, -1.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.906974 11 C s 311 -5.630774 10 C s
371 4.167290 12 C py 450 3.908351 19 H s
184 -3.887685 7 C s 354 -3.895951 11 C dxx
40 -3.563332 2 C px 170 3.117005 6 C dxy
336 -2.967659 11 C s 10 -2.946989 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139319D+00
MO Center= -1.1D+00, 4.0D-01, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.696708 9 C s 311 -11.735585 10 C s
369 -10.439962 12 C s 155 9.279245 6 C s
184 -8.703384 7 C s 68 -8.264789 3 C s
340 7.401702 11 C s 97 5.639381 4 C s
39 5.203093 2 C s 307 4.452544 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165221D+00
MO Center= -1.3D+00, 5.1D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.389684 11 C s 282 6.908933 9 C s
68 6.848237 3 C s 311 -6.627771 10 C s
126 5.498885 5 C s 184 -5.343128 7 C s
39 -4.922700 2 C s 369 -4.561290 12 C s
386 4.016183 12 C dyy 97 -3.950440 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201647D+00
MO Center= -6.9D-01, 4.8D-01, -4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.197364 4 C s 68 -5.451113 3 C s
93 -5.231333 4 C s 311 5.218560 10 C s
126 -4.056896 5 C s 307 -4.015841 10 C s
114 -3.393977 4 C dyy 111 -3.272706 4 C dxx
410 3.061391 15 H s 340 -2.952168 11 C s
Vector 387 Occ=0.000000D+00 E= 4.216659D+00
MO Center= -9.5D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.990960 10 C s 282 -5.611650 9 C s
340 -5.503944 11 C s 184 3.335122 7 C s
172 -3.314520 6 C dyy 157 2.993369 6 C py
297 2.730579 9 C dxy 83 -2.666303 3 C dxy
126 -2.608450 5 C s 326 2.609989 10 C dxy
Vector 388 Occ=0.000000D+00 E= 4.233026D+00
MO Center= -1.1D+00, 6.9D-03, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.409760 6 C s 68 -5.884845 3 C s
282 -5.781885 9 C s 126 -5.692710 5 C s
97 4.853981 4 C s 369 4.458062 12 C s
340 -3.828686 11 C s 170 -3.117227 6 C dxy
186 -2.989529 7 C py 420 2.923659 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261494D+00
MO Center= -8.1D-01, -2.3D-01, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.737222 7 C s 68 -5.899571 3 C s
282 -5.726982 9 C s 39 5.660529 2 C s
369 -4.680306 12 C s 354 3.745290 11 C dxx
40 3.519954 2 C px 450 -3.432633 19 H s
217 3.220557 8 Br px 140 3.200799 5 C dxx
Vector 390 Occ=0.000000D+00 E= 4.269842D+00
MO Center= -2.4D+00, 2.2D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.690882 10 C s 41 3.152308 2 C py
68 -2.814179 3 C s 315 -2.722385 10 C s
186 2.497634 7 C py 283 2.455355 9 C px
371 2.322036 12 C py 101 2.202698 4 C s
140 2.172108 5 C dxx 83 -1.976879 3 C dxy
Vector 391 Occ=0.000000D+00 E= 4.287874D+00
MO Center= -9.8D-01, 1.5D+00, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.710479 4 C s 369 -3.457490 12 C s
126 -3.158669 5 C s 184 3.015428 7 C s
450 -3.018546 19 H s 420 -2.836148 16 H s
155 -2.739834 6 C s 41 -2.718264 2 C py
122 2.680420 5 C s 127 2.681019 5 C px
Vector 392 Occ=0.000000D+00 E= 4.315202D+00
MO Center= -1.2D+00, 1.2D+00, -6.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.678668 6 C s 369 -4.138773 12 C s
97 4.084048 4 C s 69 -3.875687 3 C px
283 -3.869859 9 C px 98 -3.630360 4 C px
311 -3.632279 10 C s 312 -3.346695 10 C px
186 -2.963133 7 C py 340 2.760538 11 C s
Vector 393 Occ=0.000000D+00 E= 4.354004D+00
MO Center= -3.4D-01, 8.4D-01, -3.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.375489 6 C s 128 5.839762 5 C py
369 5.409083 12 C s 98 -4.630808 4 C px
157 4.508598 6 C py 41 -4.235983 2 C py
69 -4.083008 3 C px 156 3.778997 6 C px
186 3.757502 7 C py 283 3.665364 9 C px
Vector 394 Occ=0.000000D+00 E= 4.367588D+00
MO Center= -1.1D+00, 8.6D-01, -5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.085875 5 C s 41 5.623560 2 C py
369 5.477750 12 C s 69 4.493934 3 C px
39 4.212910 2 C s 98 4.172964 4 C px
128 -3.972583 5 C py 68 -3.778563 3 C s
297 -3.495841 9 C dxy 155 -3.405040 6 C s
Vector 395 Occ=0.000000D+00 E= 4.387372D+00
MO Center= -7.1D-01, -3.9D-01, -5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.151073 6 C px 370 8.582565 12 C px
186 -7.189853 7 C py 342 7.204544 11 C py
312 -5.833702 10 C px 39 5.672697 2 C s
340 -5.580829 11 C s 283 -5.362965 9 C px
311 4.046166 10 C s 128 3.910391 5 C py
Vector 396 Occ=0.000000D+00 E= 4.408059D+00
MO Center= -1.9D+00, -3.9D-01, -9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.188970 12 C px 156 8.011601 6 C px
342 5.818611 11 C py 155 -5.387066 6 C s
126 4.668908 5 C s 371 4.596299 12 C py
186 -4.399616 7 C py 157 -4.127808 6 C py
312 -3.961942 10 C px 283 -3.220480 9 C px
Vector 397 Occ=0.000000D+00 E= 4.420076D+00
MO Center= -1.9D-01, 2.4D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.508426 12 C px 156 8.159048 6 C px
41 -5.573312 2 C py 128 5.402198 5 C py
218 4.649402 8 Br py 198 4.540543 7 C dxx
217 -3.928275 8 Br px 186 -3.742884 7 C py
98 -3.653826 4 C px 70 -2.957423 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452713D+00
MO Center= -3.4D-01, 6.0D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.549704 7 C s 218 5.579255 8 Br py
420 4.796030 16 H s 140 -4.746463 5 C dxx
39 -4.262408 2 C s 410 -4.141656 15 H s
450 -4.102004 19 H s 217 4.024462 8 Br px
354 3.892083 11 C dxx 180 -3.679008 7 C s
Vector 399 Occ=0.000000D+00 E= 4.463967D+00
MO Center= 2.5D+00, -9.2D-01, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.671648 8 Br pz 216 21.235356 8 Br pz
255 -14.240325 8 Br fxxz 260 -14.278073 8 Br fyyz
262 -14.292028 8 Br fzzz 265 -10.030256 8 Br fxxz
270 -9.993581 8 Br fyyz 272 -9.975879 8 Br fzzz
222 -9.248049 8 Br pz 225 4.001744 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587698D+00
MO Center= -3.8D-01, -4.6D-01, -4.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.384700 8 Br py 215 7.731212 8 Br py
340 6.894036 11 C s 384 6.428087 12 C dxy
184 -6.259979 7 C s 170 6.030030 6 C dxy
217 -5.828537 8 Br px 357 -5.657235 11 C dyy
307 5.329202 10 C s 336 -5.265000 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606176D+00
MO Center= 1.4D+00, -6.0D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.698724 8 Br py 215 18.667236 8 Br py
259 -12.302033 8 Br fyyy 261 -12.287210 8 Br fyzz
254 -12.183318 8 Br fxxy 271 -9.384214 8 Br fyzz
269 -9.326685 8 Br fyyy 264 -9.123831 8 Br fxxy
221 -8.442274 8 Br py 184 4.765803 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632446D+00
MO Center= -4.9D-01, 5.9D-01, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.418770 8 Br py 215 8.277576 8 Br py
126 7.248294 5 C s 97 -6.498213 4 C s
39 -5.724621 2 C s 259 -5.563083 8 Br fyyy
254 -5.503219 8 Br fxxy 261 -5.425244 8 Br fyzz
170 5.090029 6 C dxy 384 4.937384 12 C dxy
Vector 403 Occ=0.000000D+00 E= 4.640439D+00
MO Center= -5.2D-01, 1.3D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.274969 8 Br py 215 7.143357 8 Br py
39 5.757332 2 C s 169 -5.232429 6 C dxx
151 -5.028292 6 C s 155 5.026979 6 C s
383 4.855512 12 C dxx 254 -4.751274 8 Br fxxy
261 -4.707173 8 Br fyzz 56 -4.677649 2 C dyy
Vector 404 Occ=0.000000D+00 E= 4.706164D+00
MO Center= -5.6D-01, 1.0D+00, -3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.462854 6 C s 68 -6.042024 3 C s
384 -5.810954 12 C dxy 170 -5.291778 6 C dxy
97 5.153875 4 C s 56 -5.097242 2 C dyy
83 4.971669 3 C dxy 151 -4.880681 6 C s
143 4.466895 5 C dyy 383 4.349945 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.736055D+00
MO Center= -8.3D-01, 3.6D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.684986 5 C s 170 3.420425 6 C dxy
68 3.401303 3 C s 209 -2.879964 8 Br s
218 2.814853 8 Br py 56 2.343372 2 C dyy
64 -2.354331 3 C s 143 -2.284526 5 C dyy
155 -2.172351 6 C s 39 -2.136215 2 C s
Vector 406 Occ=0.000000D+00 E= 4.807974D+00
MO Center= 1.3D-01, -8.5D-01, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.506562 8 Br px 210 -9.983688 8 Br s
214 8.920585 8 Br px 282 8.616530 9 C s
369 -7.191914 12 C s 189 6.646613 7 C px
253 -6.171085 8 Br fxxx 258 -5.964208 8 Br fxzz
209 -5.812919 8 Br s 155 5.658150 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875505D+00
MO Center= -1.2D-01, 5.8D-01, -2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.756761 8 Br px 214 9.565299 8 Br px
210 -8.460382 8 Br s 253 -6.500907 8 Br fxxx
258 -6.225961 8 Br fxzz 256 -6.162604 8 Br fxyy
209 -5.118438 8 Br s 268 -5.003774 8 Br fxzz
189 4.968508 7 C px 266 -4.714729 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924209D+00
MO Center= -3.2D-01, -1.7D-01, -3.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.307405 8 Br px 210 -4.496065 8 Br s
214 3.364348 8 Br px 209 -3.099322 8 Br s
189 2.896596 7 C px 155 2.594155 6 C s
253 -2.565448 8 Br fxxx 258 -2.322479 8 Br fxzz
256 -2.203903 8 Br fxyy 184 -2.121503 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032661D+00
MO Center= -1.6D+00, 3.4D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.918426 8 Br px 214 14.633135 8 Br px
258 -9.082428 8 Br fxzz 256 -9.023611 8 Br fxyy
253 -8.857497 8 Br fxxx 209 7.920546 8 Br s
266 -7.807786 8 Br fxyy 268 -7.804736 8 Br fxzz
263 -7.358167 8 Br fxxx 220 -6.919200 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.033231D+00
MO Center= -5.5D-01, -2.4D-01, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.503232 8 Br px 214 18.212919 8 Br px
258 -11.301898 8 Br fxzz 256 -11.229390 8 Br fxyy
253 -11.026272 8 Br fxxx 209 9.899767 8 Br s
266 -9.720955 8 Br fxyy 268 -9.720458 8 Br fxzz
263 -9.160882 8 Br fxxx 220 -8.613438 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110234D+00
MO Center= -8.0D-01, 2.1D+00, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.494143 8 Br px 214 4.064443 8 Br px
256 -2.622981 8 Br fxyy 189 2.563134 7 C px
258 -2.462664 8 Br fxzz 155 2.412609 6 C s
253 -2.422754 8 Br fxxx 112 2.380075 4 C dxy
210 -2.334984 8 Br s 370 -2.223572 12 C px
Vector 412 Occ=0.000000D+00 E= 5.142130D+00
MO Center= -7.6D-01, -6.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.029112 8 Br px 214 10.376408 8 Br px
209 10.201013 8 Br s 258 -6.345722 8 Br fxzz
256 -6.283216 8 Br fxyy 253 -6.035537 8 Br fxxx
266 -5.779717 8 Br fxyy 268 -5.679296 8 Br fxzz
263 -5.619460 8 Br fxxx 220 -5.004039 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214195D+00
MO Center= 1.5D-01, 1.7D+00, -1.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.929933 15 H s 140 -3.891343 5 C dxx
114 3.746048 4 C dyy 112 3.692896 4 C dxy
83 2.949757 3 C dxy 122 -2.858108 5 C s
93 2.673135 4 C s 420 2.512108 16 H s
157 2.489261 6 C py 369 -2.422409 12 C s
Vector 414 Occ=0.000000D+00 E= 5.225266D+00
MO Center= -1.1D+00, -4.6D-01, -6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.514551 10 C dyy 297 3.450571 9 C dxy
354 -3.449485 11 C dxx 217 3.398005 8 Br px
430 3.038162 17 H s 307 2.900026 10 C s
440 -2.558579 18 H s 450 2.505549 19 H s
157 2.246049 6 C py 326 2.221982 10 C dxy
Vector 415 Occ=0.000000D+00 E= 5.229298D+00
MO Center= -7.2D-01, -6.1D-01, -5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.717767 8 Br px 209 6.792583 8 Br s
214 6.397165 8 Br px 256 -3.798485 8 Br fxyy
184 3.743865 7 C s 258 -3.761961 8 Br fxzz
440 -3.688827 18 H s 326 3.546563 10 C dxy
253 -3.518842 8 Br fxxx 266 -3.458710 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318366D+00
MO Center= -8.3D-01, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.881304 12 C s 155 4.510625 6 C s
169 -4.186758 6 C dxx 383 4.126647 12 C dxx
152 3.096973 6 C px 54 -3.050609 2 C dxy
366 3.043570 12 C px 141 -2.940257 5 C dxy
172 2.924343 6 C dyy 282 2.890456 9 C s
Vector 417 Occ=0.000000D+00 E= 5.371228D+00
MO Center= -8.2D-01, 1.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.094829 6 C dxy 384 6.918560 12 C dxy
39 -4.982807 2 C s 126 4.338237 5 C s
184 -4.253961 7 C s 340 3.755858 11 C s
68 3.253350 3 C s 97 -3.101087 4 C s
182 2.810800 7 C py 338 -2.724769 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776625D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.344974 12 C py 369 4.689930 12 C s
39 -4.597169 2 C s 40 -4.500779 2 C px
340 4.360875 11 C s 68 3.777595 3 C s
384 3.371503 12 C dxy 155 -3.055054 6 C s
157 -2.965378 6 C py 170 2.622578 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.212076D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.167640 12 C px 155 -4.041771 6 C s
68 3.753458 3 C s 384 3.012128 12 C dxy
83 -2.918556 3 C dxy 56 2.698418 2 C dyy
369 2.599670 12 C s 156 2.586122 6 C px
41 -2.537182 2 C py 97 -2.263787 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880855D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.988325 1 O dyz 28 -1.216092 1 O dyz
57 0.545176 2 C dyz 84 0.286101 3 C dxz
398 0.258551 13 H pz 13 -0.246606 1 O pz
387 0.246586 12 C dyz 55 -0.200178 2 C dxz
86 0.161963 3 C dyz 385 -0.158276 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947180D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.001204 1 O dxz 26 -1.341389 1 O dxz
55 -0.784707 2 C dxz 13 -0.326296 1 O pz
385 0.308819 12 C dxz 387 0.302111 12 C dyz
86 -0.291684 3 C dyz 84 0.197429 3 C dxz
358 0.194363 11 C dyz 57 -0.170008 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279203D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.827232 1 O s 369 -3.261572 12 C s
54 2.791263 2 C dxy 12 2.356314 1 O py
390 -2.047356 13 H s 340 1.948648 11 C s
35 -1.842086 2 C s 386 1.837733 12 C dyy
365 1.639038 12 C s 155 1.482501 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400997D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.703203 1 O s 68 -4.498678 3 C s
155 4.034746 6 C s 40 3.837796 2 C px
369 -3.161055 12 C s 35 -2.729741 2 C s
39 2.427869 2 C s 64 2.364412 3 C s
97 2.359653 4 C s 370 -2.322830 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506650D+00
MO Center= -3.7D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.406078 3 C s 11 -2.556441 1 O px
40 -2.426988 2 C px 41 -2.227896 2 C py
390 -1.925000 13 H s 370 1.904509 12 C px
44 -1.871867 2 C px 53 1.820763 2 C dxx
155 -1.585442 6 C s 14 -1.569464 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569776D+00
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.666691 8 Br s 365 2.612346 12 C s
151 2.564891 6 C s 278 2.541556 9 C s
336 2.495259 11 C s 64 2.392428 3 C s
307 2.317268 10 C s 122 2.204584 5 C s
93 2.006620 4 C s 39 1.930173 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623909D+00
MO Center= -8.6D-01, 5.1D-01, -5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.425858 3 C s 278 -3.082392 9 C s
93 3.064205 4 C s 307 -2.821439 10 C s
39 2.459673 2 C s 97 2.214193 4 C s
122 2.174706 5 C s 336 -2.083101 11 C s
68 2.001496 3 C s 184 -2.007638 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678388D+00
MO Center= -8.1D-01, 3.3D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.138092 2 C s 151 -2.897081 6 C s
184 -2.884555 7 C s 180 -2.731629 7 C s
35 2.675969 2 C s 122 -2.650592 5 C s
336 2.512488 11 C s 365 2.132385 12 C s
340 1.996079 11 C s 126 -1.827515 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734852D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.044187 12 C s 151 3.719754 6 C s
369 2.517204 12 C s 93 -2.426652 4 C s
278 -2.380663 9 C s 307 -2.306314 10 C s
155 2.106876 6 C s 64 -1.953802 3 C s
311 -1.849329 10 C s 382 -1.810102 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751948D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.840699 7 C s 35 2.787080 2 C s
122 -2.795844 5 C s 336 -2.739453 11 C s
39 2.124751 2 C s 184 2.072380 7 C s
97 -2.007143 4 C s 278 2.012430 9 C s
64 1.905289 3 C s 311 -1.894186 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911436D+00
MO Center= -8.9D-01, 5.2D-01, -5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.453166 2 C s 126 3.975191 5 C s
340 -3.679355 11 C s 184 -3.618917 7 C s
68 -3.134759 3 C s 122 2.725887 5 C s
282 2.610898 9 C s 35 2.494047 2 C s
336 -2.502674 11 C s 180 -2.061547 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926430D+00
MO Center= -8.3D-01, 2.7D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.606270 10 C s 369 -5.256440 12 C s
155 5.100431 6 C s 101 3.998888 4 C s
311 3.914156 10 C s 97 -3.794012 4 C s
130 3.668348 5 C s 282 -3.481880 9 C s
68 3.207522 3 C s 72 -2.719724 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969283D+00
MO Center= -8.5D-01, 1.1D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.346725 7 C s 39 4.608993 2 C s
340 4.336215 11 C s 126 3.680353 5 C s
282 -3.361111 9 C s 68 -3.343265 3 C s
155 -3.226820 6 C s 369 -3.099195 12 C s
336 2.342603 11 C s 180 2.096534 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998598D+00
MO Center= -7.7D-01, 3.2D-01, -4.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.172865 4 C s 311 5.192890 10 C s
282 -4.915605 9 C s 68 -4.703675 3 C s
126 -3.088282 5 C s 340 -2.983373 11 C s
184 2.953960 7 C s 39 2.728307 2 C s
93 2.410587 4 C s 307 2.322269 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112398D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.073567 6 C s 369 -8.732099 12 C s
184 -6.557719 7 C s 126 -6.268325 5 C s
39 6.213645 2 C s 340 5.792132 11 C s
68 -5.631601 3 C s 97 5.475520 4 C s
311 -5.226488 10 C s 282 5.114240 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020216D+01
MO Center= 2.3D+00, -8.9D-01, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.433159 8 Br s 206 38.814917 8 Br s
209 33.616211 8 Br s 208 -20.116845 8 Br s
241 -18.047545 8 Br dxx 244 -17.196569 8 Br dyy
246 -17.110103 8 Br dzz 238 -13.465168 8 Br dyy
240 -13.501159 8 Br dzz 235 -13.005856 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781475D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.578259 1 O s 10 7.058683 1 O s
18 -3.331550 1 O dxx 23 -3.330135 1 O dzz
21 -3.307586 1 O dyy 39 2.990495 2 C s
14 -2.905959 1 O s 27 -2.845299 1 O dyy
24 -2.827556 1 O dxx 29 -2.835332 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454115D+01
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.192610 7 C s 311 2.899189 10 C s
39 2.677234 2 C s 336 2.594844 11 C s
278 2.408713 9 C s 122 2.269743 5 C s
64 2.177793 3 C s 307 2.021849 10 C s
369 2.026073 12 C s 97 1.955293 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528683D+01
MO Center= -8.1D-01, 5.0D-01, -4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.710062 4 C s 93 3.347984 4 C s
307 -3.065952 10 C s 311 -3.047807 10 C s
64 2.996414 3 C s 278 -2.870620 9 C s
89 -2.446851 4 C s 303 2.180883 10 C s
68 2.041296 3 C s 122 2.021294 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584708D+01
MO Center= -1.1D+00, 2.4D-01, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.443076 12 C s 282 5.370933 9 C s
39 -5.081302 2 C s 340 -4.237912 11 C s
315 4.018165 10 C s 97 3.995020 4 C s
278 2.877570 9 C s 101 -2.628555 4 C s
130 -2.641366 5 C s 155 -2.586880 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587865D+01
MO Center= -5.5D-01, 8.4D-01, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.713936 5 C s 155 5.554517 6 C s
68 5.459083 3 C s 184 -5.069281 7 C s
39 -3.506422 2 C s 311 3.498437 10 C s
122 -3.054183 5 C s 101 2.911185 4 C s
315 -2.914519 10 C s 118 2.744443 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596365D+01
MO Center= -9.1D-01, 2.4D-01, -5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.753517 9 C s 68 4.554220 3 C s
311 -4.569417 10 C s 97 -3.793740 4 C s
64 3.082006 3 C s 278 2.907217 9 C s
307 -2.913901 10 C s 93 -2.516885 4 C s
60 -2.447334 3 C s 274 -2.340071 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618236D+01
MO Center= -1.2D+00, -3.7D-02, -6.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.229170 11 C s 97 3.880666 4 C s
126 -3.891815 5 C s 336 3.894254 11 C s
311 -3.832566 10 C s 315 3.843841 10 C s
332 -2.914286 11 C s 101 -2.562826 4 C s
122 -2.527544 5 C s 184 2.492258 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628563D+01
MO Center= -1.0D+00, 5.5D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.605977 7 C s 39 4.350092 2 C s
151 -3.998848 6 C s 35 3.738421 2 C s
365 3.341363 12 C s 282 2.989865 9 C s
31 -2.647032 2 C s 147 2.410035 6 C s
315 2.325665 10 C s 361 -2.153968 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648034D+01
MO Center= -7.7D-01, 2.6D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.447638 12 C s 151 4.363787 6 C s
147 -2.754200 6 C s 361 -2.728135 12 C s
369 2.416026 12 C s 278 -2.266591 9 C s
169 -2.184615 6 C dxx 93 -2.050649 4 C s
155 2.059783 6 C s 383 -1.978128 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666340D+01
MO Center= -1.7D-01, -1.4D-01, -3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.812862 7 C s 371 3.771423 12 C py
157 -3.660436 6 C py 198 -3.520414 7 C dxx
176 -3.451168 7 C s 122 -3.406836 5 C s
184 3.259603 7 C s 170 2.990292 6 C dxy
336 -2.763214 11 C s 35 2.623551 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708577D+01
MO Center= -9.4D-01, 4.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.479329 2 C s 184 -5.348553 7 C s
369 -4.987638 12 C s 155 4.909070 6 C s
340 4.397783 11 C s 126 -3.689459 5 C s
282 3.431813 9 C s 35 3.299419 2 C s
68 -3.307826 3 C s 311 -3.273510 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777239D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.264817 1 O s 6 5.239835 1 O s
2 -4.393676 1 O s 39 3.347886 2 C s
14 -3.181782 1 O s 1 2.724617 1 O s
24 -2.654805 1 O dxx 27 -2.646800 1 O dyy
68 -2.654813 3 C s 29 -2.625115 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823206D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036267 8 Br s 229 -16.000794 8 Br dxx
232 -15.994989 8 Br dyy 234 -15.994737 8 Br dzz
205 15.446838 8 Br s 208 13.258468 8 Br s
207 5.781288 8 Br s 238 -4.162619 8 Br dyy
240 -4.164172 8 Br dzz 235 -4.125795 8 Br dxx
center of mass
--------------
x = 0.28910324 y = -0.08571252 z = -0.03701896
moments of inertia (a.u.)
------------------
1868.613825690532 1098.167011672249 -113.260308546409
1098.167011672249 3433.401859431545 29.072347843126
-113.260308546409 29.072347843126 5294.464881836512
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.798331 -0.498023 -0.498023 0.197714
1 0 1 0 0.603832 -1.206983 -1.206983 3.017797
1 0 0 1 -0.019759 2.534513 2.534513 -5.088786
2 2 0 0 -56.996162 -868.760412 -868.760412 1680.524661
2 1 1 0 -3.411326 258.619029 258.619029 -520.649384
2 1 0 1 0.246774 -27.661791 -27.661791 55.570356
2 0 2 0 -50.624857 -532.746542 -532.746542 1014.868228
2 0 1 1 -0.061221 6.616519 6.616519 -13.294259
2 0 0 2 -64.567439 -33.330439 -33.330439 2.093439
Line search:
step= 1.00 grad=-6.7D-07 hess= 2.3D-07 energy= -3034.885435 mode=accept
new step= 1.00 predicted energy= -3034.885435
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62405146 1.38865547 -0.14577461
2 C 6.0000 -2.26177419 1.49989485 -0.09597136
3 C 6.0000 -1.61816920 2.71204235 -0.06804216
4 C 6.0000 -0.21220610 2.75928513 -0.01765815
5 C 6.0000 0.53489116 1.61102004 0.00280876
6 C 6.0000 -0.09985090 0.34533134 -0.02540766
7 C 6.0000 0.59539581 -0.89430874 -0.00771037
8 Br 35.0000 2.51233923 -0.92350594 0.05716692
9 C 6.0000 -0.05623737 -2.09903208 -0.03586043
10 C 6.0000 -1.46343712 -2.13516411 -0.08451951
11 C 6.0000 -2.18752172 -0.97203500 -0.10442232
12 C 6.0000 -1.53017528 0.27892617 -0.07549653
13 H 1.0000 -4.01738421 2.26614112 -0.14807438
14 H 1.0000 -2.19170425 3.63073949 -0.08420237
15 H 1.0000 0.28017698 3.72159114 0.00463212
16 H 1.0000 1.61114618 1.66134195 0.04156385
17 H 1.0000 0.50850964 -3.01897990 -0.02013512
18 H 1.0000 -1.96547544 -3.09228242 -0.10618610
19 H 1.0000 -3.26559521 -0.99389722 -0.14143448
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 902.7981300944
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1977137747 3.0177974174 -5.0887859564
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40570E-07
Largest S eigenvalue : 9.82361E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.90D-07 7.98D-07 1.84D-06 2.27D-06 3.30D-06 7.99D-06
8.38D-06 9.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 20527.2
Time prior to 1st pass: 20527.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8854347045 -3.94D+03 6.30D-07 4.42D-08 20706.1
d= 0,ls=0.0,diis 2 -3034.8854346845 2.00D-08 4.38D-07 1.91D-07 20884.9
Total DFT energy = -3034.885434684507
One electron energy = -6000.248454591228
Coulomb energy = 2219.462639858660
Exchange-Corr. energy = -156.897750046341
Nuclear repulsion energy = 902.798130094401
Numeric. integr. density = 110.000011151344
Total iterative time = 357.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828847D+02
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251645D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051407 8 Br s
209 -0.047515 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025846 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633373D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998981 8 Br px 212 -0.045289 8 Br py
213 0.033539 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633029D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999566 8 Br pz 211 -0.033776 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633012D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999214 8 Br py 211 0.045081 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917646D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040218 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025487D+01
MO Center= -2.3D+00, 1.5D+00, -9.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452607 2 C s
39 0.045928 2 C s 35 0.039294 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023908D+01
MO Center= 6.0D-01, -8.9D-01, -7.7D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452531 7 C s
184 0.044244 7 C s 180 0.036519 7 C s
198 -0.029244 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020704D+01
MO Center= -1.0D-01, 3.5D-01, -2.5D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564810 6 C s 147 0.452111 6 C s
151 0.043535 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020123D+01
MO Center= -1.5D+00, 2.8D-01, -7.5D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564736 12 C s 361 0.452045 12 C s
365 0.042928 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019326D+01
MO Center= -6.2D-02, -2.1D+00, -3.6D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564034 9 C s 274 0.451817 9 C s
282 0.041525 9 C s 278 0.039631 9 C s
302 0.035358 10 C s 303 0.028417 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019030D+01
MO Center= -2.2D-01, 2.8D+00, -1.8D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562250 4 C s 89 0.450467 4 C s
59 0.054162 3 C s 97 0.047248 4 C s
60 0.043480 3 C s 93 0.036422 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018921D+01
MO Center= -1.5D+00, -2.1D+00, -8.5D-02, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555696 10 C s 303 0.445207 10 C s
331 0.096708 11 C s 332 0.077550 11 C s
311 0.050834 10 C s 307 0.036242 10 C s
273 -0.035190 9 C s 274 -0.028080 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018761D+01
MO Center= -1.6D+00, 2.7D+00, -6.8D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562509 3 C s 60 0.450542 3 C s
88 -0.054208 4 C s 89 -0.043342 4 C s
68 0.041844 3 C s 64 0.040738 3 C s
155 0.027061 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018719D+01
MO Center= -2.2D+00, -1.0D+00, -1.0D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556707 11 C s 332 0.445847 11 C s
302 -0.096754 10 C s 303 -0.077421 10 C s
336 0.041020 11 C s 340 0.035476 11 C s
184 0.028235 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017992D+01
MO Center= 5.3D-01, 1.6D+00, 2.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564857 5 C s 118 0.452345 5 C s
122 0.043171 5 C s 126 0.031184 5 C s
184 0.030247 7 C s 39 0.029617 2 C s
157 0.028628 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701198D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943134 8 Br s 208 0.063572 8 Br s
209 -0.025644 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530045D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.029212 8 Br px 217 0.108360 8 Br px
210 -0.053101 8 Br s 215 -0.044922 8 Br py
189 0.044483 7 C px 256 -0.038473 8 Br fxyy
258 -0.038555 8 Br fxzz 253 -0.036287 8 Br fxxx
216 0.034575 8 Br pz 223 0.033996 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518908D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006915 8 Br pz 219 0.065285 8 Br pz
222 0.035998 8 Br pz 214 -0.034034 8 Br px
Vector 20 Occ=2.000000D+00 E=-6.518504D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013259 8 Br py 218 0.077392 8 Br py
214 0.044075 8 Br px 221 0.032174 8 Br py
259 -0.028185 8 Br fyyy 261 -0.028143 8 Br fyzz
254 -0.026705 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645015D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.962114 8 Br dxx 234 -0.495045 8 Br dzz
232 -0.467506 8 Br dyy 230 -0.116051 8 Br dxy
231 0.098119 8 Br dxz 235 0.082813 8 Br dxx
240 -0.044971 8 Br dzz 238 -0.042620 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641848D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.669205 8 Br dxz 237 0.144307 8 Br dxz
233 -0.072815 8 Br dyz 229 -0.056509 8 Br dxx
234 0.056157 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.641549D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.667866 8 Br dxy 236 0.144634 8 Br dxy
232 -0.070237 8 Br dyy 229 0.067381 8 Br dxx
233 0.055691 8 Br dyz
Vector 24 Occ=2.000000D+00 E=-2.632635D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.843542 8 Br dyy 234 -0.828737 8 Br dzz
230 0.073776 8 Br dxy 238 0.072125 8 Br dyy
240 -0.070699 8 Br dzz 231 0.055798 8 Br dxz
233 0.026586 8 Br dyz
Vector 25 Occ=2.000000D+00 E=-2.632633D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.672542 8 Br dyz 239 0.142693 8 Br dyz
231 0.071642 8 Br dxz 230 -0.057244 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.082261D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506264 1 O s 10 0.357718 1 O s
2 -0.172262 1 O s 35 0.138953 2 C s
39 0.126128 2 C s 1 -0.111638 1 O s
155 0.101562 6 C s 40 0.088250 2 C px
389 0.088431 13 H s 68 -0.083118 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951479D-01
MO Center= -5.4D-01, -4.3D-02, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236274 6 C s 365 0.205735 12 C s
180 0.199530 7 C s 278 0.154016 9 C s
336 0.141198 11 C s 122 0.133711 5 C s
307 0.130935 10 C s 207 0.114409 8 Br s
35 0.103402 2 C s 93 0.103707 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438657D-01
MO Center= -4.9D-01, 6.3D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210020 4 C s 64 0.208246 3 C s
278 -0.183513 9 C s 180 -0.177277 7 C s
207 -0.171323 8 Br s 35 0.164369 2 C s
122 0.146646 5 C s 307 -0.134255 10 C s
209 -0.122586 8 Br s 68 0.087746 3 C s
Vector 29 Occ=2.000000D+00 E=-8.141822D-01
MO Center= 1.0D-01, -6.4D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360062 8 Br s 209 0.259359 8 Br s
336 -0.229258 11 C s 307 -0.176180 10 C s
365 -0.161270 12 C s 180 0.148528 7 C s
208 0.135106 8 Br s 122 0.125359 5 C s
340 -0.086015 11 C s 332 0.085134 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625310D-01
MO Center= -8.4D-01, 1.9D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227279 12 C s 278 -0.221973 9 C s
93 -0.205436 4 C s 307 -0.202545 10 C s
64 -0.180604 3 C s 151 0.159445 6 C s
207 0.105940 8 Br s 282 -0.085339 9 C s
361 -0.084343 12 C s 274 0.082762 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601773D-01
MO Center= -1.4D-01, 7.7D-01, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.320888 8 Br s 35 0.225118 2 C s
122 -0.220324 5 C s 209 0.220231 8 Br s
151 -0.212193 6 C s 64 0.176212 3 C s
208 0.126205 8 Br s 6 -0.104193 1 O s
126 -0.085098 5 C s 118 0.081509 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223218D-01
MO Center= -3.9D-01, -2.1D-01, -3.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265643 8 Br s 336 0.232024 11 C s
209 0.190064 8 Br s 180 -0.178209 7 C s
278 -0.168465 9 C s 122 0.157197 5 C s
35 -0.145863 2 C s 93 0.138677 4 C s
307 0.130748 10 C s 208 0.104798 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.527956D-01
MO Center= -1.3D+00, 7.6D-01, -6.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211469 3 C s 278 -0.187433 9 C s
122 -0.157867 5 C s 35 -0.146684 2 C s
68 0.125685 3 C s 151 0.119357 6 C s
7 -0.113653 1 O px 37 0.111383 2 C py
336 0.108891 11 C s 8 0.094701 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359478D-01
MO Center= -8.3D-01, 3.5D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233175 4 C s 307 -0.230764 10 C s
35 -0.122101 2 C s 180 0.116887 7 C s
151 -0.114438 6 C s 365 0.113905 12 C s
122 -0.108601 5 C s 338 0.096822 11 C py
124 0.095097 5 C py 336 0.091436 11 C s
Vector 35 Occ=2.000000D+00 E=-6.060832D-01
MO Center= -1.4D+00, 3.7D-01, -7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184075 7 C s 365 -0.182516 12 C s
7 0.171000 1 O px 207 -0.137389 8 Br s
152 0.134810 6 C px 336 0.132273 11 C s
11 0.127817 1 O px 3 0.117075 1 O px
36 -0.110279 2 C px 278 -0.097061 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593702D-01
MO Center= -1.2D+00, 5.3D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162848 11 C s 122 0.148474 5 C s
307 -0.137163 10 C s 93 -0.127477 4 C s
7 -0.120501 1 O px 8 0.110506 1 O py
182 -0.109486 7 C py 151 -0.107225 6 C s
279 0.105087 9 C px 390 0.093495 13 H s
Vector 37 Occ=2.000000D+00 E=-5.262449D-01
MO Center= -1.1D+00, 1.9D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123021 11 C px 65 0.117235 3 C px
367 0.114187 12 C py 450 0.101782 19 H s
94 -0.101053 4 C px 308 -0.098433 10 C px
180 0.097522 7 C s 207 -0.089861 8 Br s
420 -0.089911 16 H s 333 -0.089166 11 C px
Vector 38 Occ=2.000000D+00 E=-5.200822D-01
MO Center= -9.3D-01, 5.7D-01, -5.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153643 3 C py 280 -0.135624 9 C py
400 0.133896 14 H s 35 -0.127760 2 C s
124 -0.120968 5 C py 180 -0.119429 7 C s
430 0.111210 17 H s 62 0.110276 3 C py
338 0.110525 11 C py 64 0.107768 3 C s
Vector 39 Occ=2.000000D+00 E=-4.924923D-01
MO Center= -7.6D-01, 7.1D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140298 5 C px 7 -0.119081 1 O px
36 0.112914 2 C px 153 -0.113127 6 C py
309 -0.106059 10 C py 95 0.101020 4 C py
119 0.100857 5 C px 182 0.101239 7 C py
420 0.098494 16 H s 366 -0.096776 12 C px
Vector 40 Occ=2.000000D+00 E=-4.689074D-01
MO Center= -1.1D+00, 1.1D-01, -6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140064 9 C px 308 -0.134897 10 C px
366 0.132953 12 C px 94 0.125817 4 C px
152 -0.125400 6 C px 65 -0.105278 3 C px
7 0.104238 1 O px 275 0.097947 9 C px
304 -0.093887 10 C px 430 0.094149 17 H s
Vector 41 Occ=2.000000D+00 E=-4.484645D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156214 7 C py 66 -0.139560 3 C py
280 -0.139080 9 C py 367 -0.121402 12 C py
37 0.116322 2 C py 338 0.113081 11 C py
178 0.111648 7 C py 400 -0.110044 14 H s
62 -0.098880 3 C py 276 -0.098495 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360795D-01
MO Center= -2.1D+00, 1.1D+00, -9.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239882 1 O pz 13 0.209496 1 O pz
38 0.195150 2 C pz 5 0.163969 1 O pz
368 0.135982 12 C pz 34 0.126789 2 C pz
42 0.107855 2 C pz 67 0.101745 3 C pz
154 0.100856 6 C pz 364 0.086070 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.283974D-01
MO Center= -5.5D-01, -5.0D-01, -4.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191817 11 C px 181 0.174901 7 C px
220 -0.172422 8 Br px 217 -0.157259 8 Br px
450 -0.137140 19 H s 333 0.133287 11 C px
177 0.115986 7 C px 449 -0.115301 19 H s
184 0.106196 7 C s 207 -0.104657 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.218750D-01
MO Center= -8.9D-01, 8.1D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196260 4 C py 309 0.160263 10 C py
124 -0.154816 5 C py 91 0.138360 4 C py
410 0.121585 15 H s 99 0.118813 4 C py
305 0.112438 10 C py 120 -0.110932 5 C py
338 -0.107163 11 C py 409 0.107335 15 H s
Vector 45 Occ=2.000000D+00 E=-4.066492D-01
MO Center= -1.3D+00, 3.3D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181566 1 O py 10 -0.161495 1 O s
12 0.143771 1 O py 123 -0.140967 5 C px
4 0.127561 1 O py 6 -0.124097 1 O s
280 0.120301 9 C py 430 -0.113030 17 H s
420 -0.100521 16 H s 119 -0.099470 5 C px
Vector 46 Occ=2.000000D+00 E=-3.928054D-01
MO Center= -9.7D-01, -1.1D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220057 1 O pz 13 0.194226 1 O pz
183 -0.175823 7 C pz 5 0.150364 1 O pz
154 -0.142579 6 C pz 281 -0.132674 9 C pz
179 -0.112606 7 C pz 187 -0.112071 7 C pz
219 -0.101862 8 Br pz 310 -0.098446 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.876670D-01
MO Center= -7.9D-01, 7.4D-01, -4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.171983 4 C px 65 0.166017 3 C px
8 0.142788 1 O py 12 0.119304 1 O py
90 -0.119275 4 C px 61 0.117456 3 C px
123 0.114727 5 C px 220 0.113855 8 Br px
181 -0.108386 7 C px 7 0.106783 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596702D-01
MO Center= -7.9D-01, 3.0D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167241 2 C py 41 0.126837 2 C py
153 0.124847 6 C py 182 -0.123120 7 C py
338 0.123387 11 C py 367 -0.121354 12 C py
95 0.119517 4 C py 33 0.115897 2 C py
66 -0.113315 3 C py 124 -0.113057 5 C py
Vector 49 Occ=2.000000D+00 E=-3.509893D-01
MO Center= -5.5D-01, -1.8D-02, -4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150313 6 C px 366 -0.137337 12 C px
220 0.136389 8 Br px 337 0.126087 11 C px
217 0.123021 8 Br px 279 0.107580 9 C px
148 0.106516 6 C px 308 -0.104874 10 C px
450 -0.102774 19 H s 362 -0.096565 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392385D-01
MO Center= -7.5D-01, 1.1D+00, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192117 4 C pz 9 -0.167164 1 O pz
125 0.163154 5 C pz 13 -0.153789 1 O pz
67 0.141336 3 C pz 100 0.140036 4 C pz
92 0.124864 4 C pz 129 0.116382 5 C pz
281 -0.115391 9 C pz 5 -0.114624 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.215538D-01
MO Center= 3.0D-01, -8.1D-01, -1.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297094 8 Br pz 222 0.228259 8 Br pz
339 -0.172589 11 C pz 225 0.167739 8 Br pz
310 -0.137729 10 C pz 343 -0.128534 11 C pz
368 -0.121514 12 C pz 335 -0.113143 11 C pz
314 -0.104416 10 C pz 183 0.103639 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927367D-01
MO Center= 2.3D+00, -8.7D-01, 5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417218 8 Br py 221 0.342499 8 Br py
224 0.269823 8 Br py 215 -0.094964 8 Br py
186 -0.076245 7 C py 199 0.061092 7 C dxy
264 0.060541 8 Br fxxy 279 0.058660 9 C px
123 -0.058332 5 C px 269 0.058289 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.662398D-01
MO Center= -5.2D-02, 2.8D-01, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.256548 8 Br pz 222 0.196094 8 Br pz
225 0.177157 8 Br pz 154 -0.172425 6 C pz
67 0.150639 3 C pz 9 -0.143244 1 O pz
13 -0.136032 1 O pz 158 -0.128811 6 C pz
71 0.124603 3 C pz 183 -0.115146 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639826D-01
MO Center= -7.0D-01, -2.2D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.208853 12 C pz 281 0.192741 9 C pz
372 -0.163221 12 C pz 285 0.161109 9 C pz
96 0.149268 4 C pz 310 0.137128 10 C pz
364 -0.136362 12 C pz 154 -0.127280 6 C pz
277 0.127439 9 C pz 100 0.122106 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.199170D-01
MO Center= -8.0D-01, 5.7D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180590 5 C pz 129 0.166760 5 C pz
38 -0.163743 2 C pz 183 -0.153627 7 C pz
42 -0.149950 2 C pz 339 0.140986 11 C pz
13 0.139203 1 O pz 9 0.137474 1 O pz
67 -0.133393 3 C pz 71 -0.129161 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.742019D-02
MO Center= -8.1D-01, 3.9D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339925 7 C pz 347 0.310667 11 C pz
187 0.262390 7 C pz 343 0.246777 11 C pz
42 -0.243481 2 C pz 289 -0.209541 9 C pz
183 0.202474 7 C pz 129 -0.193754 5 C pz
339 0.188269 11 C pz 133 -0.186633 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.469133D-02
MO Center= -8.2D-01, 3.3D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418832 12 C pz 162 -0.379369 6 C pz
104 0.355412 4 C pz 75 -0.345243 3 C pz
318 -0.317926 10 C pz 289 0.295789 9 C pz
100 0.255621 4 C pz 314 -0.252729 10 C pz
158 -0.249273 6 C pz 372 0.243683 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.003208D-02
MO Center= -2.8D+00, 2.0D+00, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.671559 14 H s 74 -1.121464 3 C py
392 1.002456 13 H s 452 0.766730 19 H s
44 0.732623 2 C px 159 -0.701385 6 C s
160 0.702768 6 C px 374 -0.622093 12 C px
344 -0.605487 11 C s 43 -0.576149 2 C s
Vector 59 Occ=0.000000D+00 E=-1.378804D-02
MO Center= 1.2D+00, 1.3D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.723862 8 Br s 189 -1.108160 7 C px
402 -1.111346 14 H s 226 -0.846207 8 Br px
422 -0.787753 16 H s 161 0.743140 6 C py
74 0.684441 3 C py 188 -0.665678 7 C s
375 0.602235 12 C py 442 0.600234 18 H s
Vector 60 Occ=0.000000D+00 E=-1.034829D-04
MO Center= -1.3D-01, -2.0D+00, -3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.550209 7 C px 210 -3.053375 8 Br s
315 -2.476636 10 C s 442 2.393866 18 H s
432 2.165826 17 H s 287 -2.037457 9 C px
317 1.713241 10 C py 422 1.663500 16 H s
72 -1.495495 3 C s 188 1.304847 7 C s
Vector 61 Occ=0.000000D+00 E= 4.117539D-03
MO Center= -9.2D-01, 2.6D+00, -4.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.071904 15 H s 103 -1.886368 4 C py
402 1.465741 14 H s 452 -1.362262 19 H s
44 -1.318874 2 C px 102 -1.305355 4 C px
375 -1.311830 12 C py 442 -1.231413 18 H s
392 -1.006753 13 H s 161 -0.936236 6 C py
Vector 62 Occ=0.000000D+00 E= 1.585310D-02
MO Center= -6.6D-01, 5.7D-01, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.755343 6 C pz 133 0.749866 5 C pz
191 0.637483 7 C pz 46 0.360823 2 C pz
42 0.345147 2 C pz 347 0.339765 11 C pz
104 -0.325759 4 C pz 289 -0.313474 9 C pz
129 0.281708 5 C pz 158 -0.250382 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.119132D-02
MO Center= -7.3D-01, -1.6D+00, -5.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.831809 17 H s 288 2.869465 9 C py
442 -2.724200 18 H s 210 -2.437212 8 Br s
287 -2.311021 9 C px 452 -2.242802 19 H s
412 -2.125480 15 H s 317 -2.096607 10 C py
189 2.078497 7 C px 101 1.924414 4 C s
Vector 64 Occ=0.000000D+00 E= 2.428878D-02
MO Center= -6.2D-01, 9.2D-01, -3.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.746204 16 H s 402 -3.689336 14 H s
131 -3.397641 5 C px 345 3.330346 11 C px
452 3.267467 19 H s 374 -2.283233 12 C px
74 2.181431 3 C py 442 -1.877136 18 H s
73 -1.862594 3 C px 432 -1.843732 17 H s
Vector 65 Occ=0.000000D+00 E= 4.063215D-02
MO Center= -5.8D-01, 1.1D+00, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.647049 14 H s 74 -2.662776 3 C py
101 2.387031 4 C s 210 2.282949 8 Br s
412 -1.846444 15 H s 392 -1.758348 13 H s
345 1.407244 11 C px 442 -1.412523 18 H s
44 -1.377260 2 C px 130 1.333103 5 C s
Vector 66 Occ=0.000000D+00 E= 4.232960D-02
MO Center= 2.4D-01, -2.9D-01, 2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.695319 12 C pz 162 -1.348730 6 C pz
191 1.215361 7 C pz 347 -1.086260 11 C pz
228 -1.000274 8 Br pz 46 -0.881532 2 C pz
289 -0.885861 9 C pz 219 0.525226 8 Br pz
225 0.465725 8 Br pz 318 0.421708 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.840583D-02
MO Center= -4.6D-01, -1.2D+00, -4.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.926665 19 H s 210 4.725216 8 Br s
442 4.426263 18 H s 189 -3.276073 7 C px
345 -3.220984 11 C px 130 -3.142018 5 C s
317 3.056464 10 C py 422 3.056020 16 H s
131 -2.900992 5 C px 315 2.691450 10 C s
Vector 68 Occ=0.000000D+00 E= 5.185225D-02
MO Center= 5.0D-01, 7.5D-01, 2.0D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.255715 15 H s 210 4.759661 8 Br s
402 -4.396858 14 H s 189 -4.290948 7 C px
432 3.851524 17 H s 103 -3.651990 4 C py
422 -3.482098 16 H s 74 2.531444 3 C py
442 -2.543780 18 H s 131 2.039205 5 C px
Vector 69 Occ=0.000000D+00 E= 6.321018D-02
MO Center= -1.0D-01, 6.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.712446 12 C pz 228 1.241610 8 Br pz
347 -1.233873 11 C pz 46 -0.945981 2 C pz
75 -0.804660 3 C pz 318 0.743829 10 C pz
191 -0.725780 7 C pz 104 0.543998 4 C pz
219 -0.485200 8 Br pz 225 -0.471670 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.657448D-02
MO Center= -6.9D-01, 1.3D-01, -4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.434532 10 C pz 104 1.412550 4 C pz
289 -1.320809 9 C pz 191 1.302716 7 C pz
46 1.203213 2 C pz 75 -1.167907 3 C pz
376 -0.497682 12 C pz 228 -0.447459 8 Br pz
162 -0.418901 6 C pz 133 -0.338684 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.913804D-02
MO Center= -7.6D-01, 4.2D-01, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.257730 6 C pz 376 -4.055141 12 C pz
191 -2.675772 7 C pz 46 2.545580 2 C pz
133 -1.849197 5 C pz 347 1.676416 11 C pz
75 -1.658836 3 C pz 289 1.584322 9 C pz
104 0.439095 4 C pz 225 0.414455 8 Br pz
Vector 72 Occ=0.000000D+00 E= 7.316309D-02
MO Center= -1.9D-02, 3.3D-01, -2.5D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.285927 8 Br s 189 -5.761175 7 C px
44 4.279493 2 C px 188 -4.253008 7 C s
102 3.358271 4 C px 412 -3.006527 15 H s
373 -2.929735 12 C s 315 2.903016 10 C s
226 -2.756805 8 Br px 130 -2.621667 5 C s
Vector 73 Occ=0.000000D+00 E= 7.830859D-02
MO Center= 9.6D-02, -2.3D-01, -1.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.023556 10 C s 189 4.993363 7 C px
442 4.545819 18 H s 402 -4.024175 14 H s
317 3.778924 10 C py 412 3.721198 15 H s
188 3.484873 7 C s 287 -3.357681 9 C px
74 2.884331 3 C py 130 2.778741 5 C s
Vector 74 Occ=0.000000D+00 E= 8.637494D-02
MO Center= -4.5D-01, 6.6D-01, -3.7D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.324860 10 C s 210 -6.562124 8 Br s
101 -6.501753 4 C s 189 5.887280 7 C px
73 5.023561 3 C px 344 4.339437 11 C s
130 -4.076383 5 C s 422 -3.765224 16 H s
316 2.410927 10 C px 72 2.284115 3 C s
Vector 75 Occ=0.000000D+00 E= 9.057751D-02
MO Center= -2.0D+00, 1.6D+00, -8.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.506401 7 C px 160 -5.439671 6 C px
44 -5.373234 2 C px 374 4.911381 12 C px
210 -4.802681 8 Br s 402 -4.281732 14 H s
74 4.161284 3 C py 161 3.623026 6 C py
422 -3.245796 16 H s 344 3.100030 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003803D-01
MO Center= 2.7D-01, -1.7D-01, -1.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.915374 10 C s 210 -7.950760 8 Br s
130 -7.055648 5 C s 101 -6.478480 4 C s
102 5.004924 4 C px 422 4.824211 16 H s
412 -4.187889 15 H s 344 4.155868 11 C s
373 -3.929787 12 C s 72 3.660853 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041376D-01
MO Center= -3.5D-01, -8.0D-01, -4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.872110 12 C pz 162 3.580199 6 C pz
46 2.834353 2 C pz 347 2.076368 11 C pz
133 -2.062767 5 C pz 191 -1.552909 7 C pz
75 -1.532885 3 C pz 228 1.098687 8 Br pz
318 -1.088420 10 C pz 104 0.930944 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089768D-01
MO Center= -9.0D-01, 4.0D+00, -3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.567030 15 H s 402 5.748767 14 H s
103 -5.461491 4 C py 74 -4.271207 3 C py
375 -4.087398 12 C py 161 -3.765298 6 C py
102 -3.448846 4 C px 315 -3.172345 10 C s
72 -3.000165 3 C s 44 -2.974954 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111496D-01
MO Center= -1.5D+00, -3.1D+00, -9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.687393 10 C s 189 8.880926 7 C px
317 7.140426 10 C py 442 7.072065 18 H s
287 -6.925728 9 C px 210 -6.035790 8 Br s
72 -5.277697 3 C s 432 4.854412 17 H s
344 -4.182808 11 C s 346 -3.517055 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114735D-01
MO Center= -1.9D-01, 7.9D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.363718 6 C pz 191 -2.324044 7 C pz
133 -1.972910 5 C pz 289 1.749711 9 C pz
376 -1.386670 12 C pz 75 1.189901 3 C pz
318 -0.708071 10 C pz 228 0.676237 8 Br pz
104 0.473290 4 C pz 71 -0.424019 3 C pz
Vector 81 Occ=0.000000D+00 E= 1.155782D-01
MO Center= -2.7D-01, 9.8D-02, -3.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.122108 10 C s 101 -14.436838 4 C s
130 -11.292912 5 C s 73 11.164851 3 C px
287 9.180310 9 C px 72 9.009643 3 C s
344 8.047799 11 C s 210 7.805992 8 Br s
188 -7.754210 7 C s 373 -6.967278 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245389D-01
MO Center= -7.6D-01, 2.5D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.897835 12 C pz 104 1.765491 4 C pz
347 1.493852 11 C pz 191 -1.292296 7 C pz
133 -0.786798 5 C pz 75 -0.687864 3 C pz
162 0.671852 6 C pz 228 0.480015 8 Br pz
318 0.339212 10 C pz 100 -0.301047 4 C pz
Vector 83 Occ=0.000000D+00 E= 1.302442D-01
MO Center= -1.6D+00, -1.6D+00, -8.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.150052 17 H s 288 9.314785 9 C py
345 -9.198083 11 C px 452 -8.799159 19 H s
103 5.183366 4 C py 161 4.868940 6 C py
287 -4.349784 9 C px 131 4.072610 5 C px
412 -3.531024 15 H s 130 3.509703 5 C s
Vector 84 Occ=0.000000D+00 E= 1.323389D-01
MO Center= -6.3D-01, 4.8D-01, -4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.633494 4 C pz 75 -3.100654 3 C pz
318 -3.095720 10 C pz 162 3.054611 6 C pz
133 -2.908235 5 C pz 289 2.401242 9 C pz
376 -2.230745 12 C pz 347 2.186517 11 C pz
46 1.815152 2 C pz 191 -1.534178 7 C pz
Vector 85 Occ=0.000000D+00 E= 1.348254D-01
MO Center= -7.7D-01, -1.0D+00, -5.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.620290 7 C px 345 -5.611083 11 C px
210 -5.481847 8 Br s 374 5.355647 12 C px
160 -4.828453 6 C px 316 4.766284 10 C px
344 4.685274 11 C s 44 -4.341821 2 C px
287 -4.037397 9 C px 402 3.892940 14 H s
Vector 86 Occ=0.000000D+00 E= 1.370579D-01
MO Center= 1.3D-01, 2.2D+00, -8.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.271834 16 H s 74 8.036082 3 C py
402 -7.436044 14 H s 131 -6.740559 5 C px
189 -5.433984 7 C px 130 -4.630410 5 C s
374 -4.587608 12 C px 103 -3.990567 4 C py
210 3.778620 8 Br s 45 -3.393670 2 C py
Vector 87 Occ=0.000000D+00 E= 1.506263D-01
MO Center= -1.2D+00, 4.8D-01, -6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.627837 2 C pz 376 -4.530661 12 C pz
75 -2.995043 3 C pz 289 2.542154 9 C pz
191 -1.938994 7 C pz 162 1.293609 6 C pz
318 -1.156589 10 C pz 133 1.045714 5 C pz
347 0.799475 11 C pz 104 0.611701 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.518731D-01
MO Center= -1.1D+00, 1.2D+00, -5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.876022 8 Br s 44 4.208862 2 C px
432 4.100916 17 H s 73 -3.251415 3 C px
412 3.243643 15 H s 422 -2.919579 16 H s
402 -2.782241 14 H s 374 -2.431079 12 C px
288 2.252758 9 C py 103 -2.197701 4 C py
Vector 89 Occ=0.000000D+00 E= 1.535151D-01
MO Center= 1.4D-01, 1.3D+00, -8.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.661756 10 C s 412 -6.569295 15 H s
130 -5.823705 5 C s 422 5.830613 16 H s
103 5.233907 4 C py 131 -5.058844 5 C px
102 4.766489 4 C px 344 3.717829 11 C s
101 -3.342614 4 C s 72 3.163794 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589338D-01
MO Center= -9.6D-01, -8.7D-01, -6.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.298629 5 C s 315 -10.195899 10 C s
442 -9.972389 18 H s 317 -9.195753 10 C py
101 9.131423 4 C s 432 7.727922 17 H s
422 -7.612285 16 H s 102 -7.526939 4 C px
287 -7.450158 9 C px 452 6.476120 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698320D-01
MO Center= -6.6D-01, 1.2D+00, -3.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.089215 4 C s 422 10.608864 16 H s
103 9.314687 4 C py 131 -8.811580 5 C px
412 -8.437124 15 H s 315 -7.960691 10 C s
345 7.538165 11 C px 74 -7.411170 3 C py
72 -7.366517 3 C s 344 -6.614835 11 C s
Vector 92 Occ=0.000000D+00 E= 1.739019D-01
MO Center= -8.9D-01, -5.1D-01, -5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.130189 11 C pz 376 -3.643996 12 C pz
191 3.041657 7 C pz 318 -2.627882 10 C pz
75 1.396106 3 C pz 228 -0.724278 8 Br pz
104 -0.643273 4 C pz 162 -0.639164 6 C pz
46 -0.615451 2 C pz 133 0.491413 5 C pz
Vector 93 Occ=0.000000D+00 E= 1.764653D-01
MO Center= -2.5D-02, -1.0D+00, -3.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.288226 8 Br s 189 -5.230300 7 C px
317 5.087770 10 C py 288 -4.293609 9 C py
374 -4.048557 12 C px 442 3.978245 18 H s
452 -3.985624 19 H s 345 -3.658006 11 C px
287 -3.399911 9 C px 188 -3.376731 7 C s
Vector 94 Occ=0.000000D+00 E= 1.852149D-01
MO Center= -4.7D-01, 5.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.437828 10 C s 101 -14.871166 4 C s
72 12.517873 3 C s 130 -12.384288 5 C s
287 10.591021 9 C px 373 -9.311534 12 C s
73 8.728697 3 C px 188 -8.641330 7 C s
102 8.266715 4 C px 344 7.815929 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863277D-01
MO Center= -9.3D-01, -4.2D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.122411 10 C s 288 10.248777 9 C py
161 9.867652 6 C py 346 9.361086 11 C py
188 -9.114555 7 C s 74 -8.356694 3 C py
375 -8.148354 12 C py 317 -8.088336 10 C py
103 7.607933 4 C py 45 7.040073 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930578D-01
MO Center= -1.8D-01, 6.7D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.141347 4 C pz 75 4.039874 3 C pz
133 4.020909 5 C pz 46 -3.625107 2 C pz
289 2.940226 9 C pz 318 -2.676772 10 C pz
162 -2.544895 6 C pz 376 2.112903 12 C pz
347 1.701195 11 C pz 191 -1.515255 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.944138D-01
MO Center= -6.5D-01, 9.0D-01, -5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.304414 8 Br s 189 14.898759 7 C px
44 -11.552154 2 C px 188 7.460080 7 C s
72 -7.010504 3 C s 374 6.185058 12 C px
102 -6.067176 4 C px 130 5.844071 5 C s
315 -5.759615 10 C s 74 -5.620718 3 C py
Vector 98 Occ=0.000000D+00 E= 2.022428D-01
MO Center= -8.5D-01, -5.5D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.782627 7 C pz 289 -4.924429 9 C pz
318 4.297717 10 C pz 46 4.086105 2 C pz
75 -3.072939 3 C pz 347 -2.932696 11 C pz
104 2.685567 4 C pz 133 -2.319346 5 C pz
376 -2.250121 12 C pz 228 -0.665754 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.087907D-01
MO Center= 3.3D-01, -1.3D-01, -7.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.119057 7 C px 315 -13.870009 10 C s
210 -13.465114 8 Br s 188 10.068539 7 C s
130 9.331234 5 C s 373 9.134731 12 C s
72 -8.407537 3 C s 102 -8.261792 4 C px
287 -7.954484 9 C px 101 7.204901 4 C s
Vector 100 Occ=0.000000D+00 E= 2.203552D-01
MO Center= -4.3D-01, 8.5D-01, -3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.316536 8 Br s 189 -7.488559 7 C px
73 5.843949 3 C px 161 -5.766550 6 C py
44 -5.626092 2 C px 103 -5.205289 4 C py
317 4.573029 10 C py 132 4.480016 5 C py
344 -4.277692 11 C s 130 -4.211557 5 C s
Vector 101 Occ=0.000000D+00 E= 2.210187D-01
MO Center= 9.7D-01, 8.8D-02, 6.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 17.444792 6 C pz 376 -12.626414 12 C pz
191 -9.847279 7 C pz 133 -8.209949 5 C pz
347 4.812146 11 C pz 289 4.687592 9 C pz
104 4.376385 4 C pz 46 4.134957 2 C pz
318 -3.267087 10 C pz 75 -3.102047 3 C pz
Vector 102 Occ=0.000000D+00 E= 2.249998D-01
MO Center= 9.0D-02, 2.6D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 32.009479 10 C s 101 -22.334257 4 C s
130 -19.943230 5 C s 72 16.606692 3 C s
344 16.614308 11 C s 287 13.080440 9 C px
190 10.380219 7 C py 73 10.203745 3 C px
346 9.949546 11 C py 373 -9.733651 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267887D-01
MO Center= 1.6D-01, 2.2D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.196819 6 C pz 376 -9.056422 12 C pz
191 -6.357955 7 C pz 347 3.787897 11 C pz
46 2.212268 2 C pz 289 2.160724 9 C pz
318 -1.548909 10 C pz 251 -1.314022 8 Br dyz
104 -1.202969 4 C pz 133 -0.957813 5 C pz
Vector 104 Occ=0.000000D+00 E= 2.324752D-01
MO Center= -4.6D-01, 2.9D-02, -3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.253012 10 C s 101 -26.669710 4 C s
130 -23.082635 5 C s 72 19.247372 3 C s
190 14.935485 7 C py 344 14.929434 11 C s
73 13.553981 3 C px 373 -13.552903 12 C s
287 13.170822 9 C px 188 -11.550359 7 C s
Vector 105 Occ=0.000000D+00 E= 2.371807D-01
MO Center= -3.7D-01, 7.5D-02, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.732174 10 C s 374 9.716006 12 C px
101 -9.111132 4 C s 160 -8.144473 6 C px
344 7.611233 11 C s 131 6.646778 5 C px
73 6.591786 3 C px 189 6.409943 7 C px
159 5.560265 6 C s 287 4.851127 9 C px
Vector 106 Occ=0.000000D+00 E= 2.423052D-01
MO Center= -6.3D-01, 7.9D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.194555 10 C s 101 17.014585 4 C s
189 -14.768423 7 C px 130 12.634668 5 C s
210 9.097517 8 Br s 375 -8.839128 12 C py
344 -8.686872 11 C s 72 -6.421647 3 C s
316 -6.325586 10 C px 73 -5.882192 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449237D-01
MO Center= -1.2D+00, -6.0D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.461344 7 C px 315 -8.218414 10 C s
317 7.817735 10 C py 375 7.401746 12 C py
287 -6.877070 9 C px 346 -5.909902 11 C py
345 5.745357 11 C px 210 -5.319029 8 Br s
422 -5.313547 16 H s 130 5.057368 5 C s
Vector 108 Occ=0.000000D+00 E= 2.581073D-01
MO Center= -9.6D-01, 6.1D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.345225 10 C s 101 -15.870357 4 C s
161 13.783770 6 C py 130 -10.353559 5 C s
188 -10.323901 7 C s 72 10.258001 3 C s
288 9.280293 9 C py 344 9.319001 11 C s
373 -8.346895 12 C s 287 7.454063 9 C px
Vector 109 Occ=0.000000D+00 E= 2.622306D-01
MO Center= -1.3D+00, 7.2D-01, -8.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.259506 10 C s 189 -18.627961 7 C px
130 -17.857663 5 C s 72 16.047660 3 C s
287 15.733714 9 C px 101 -15.129397 4 C s
160 14.587622 6 C px 373 -13.334606 12 C s
374 -11.568737 12 C px 73 11.183472 3 C px
Vector 110 Occ=0.000000D+00 E= 2.631470D-01
MO Center= 1.2D+00, -4.4D-01, 1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -4.026060 10 C s 162 3.715046 6 C pz
189 3.080154 7 C px 130 2.959571 5 C s
72 -2.697913 3 C s 101 2.703289 4 C s
376 -2.710156 12 C pz 287 -2.676842 9 C px
160 -2.262269 6 C px 373 2.242469 12 C s
Vector 111 Occ=0.000000D+00 E= 2.772409D-01
MO Center= -2.6D-01, -1.5D-01, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.429345 10 C s 344 15.795743 11 C s
101 -15.102771 4 C s 161 15.030518 6 C py
287 12.611430 9 C px 45 12.059489 2 C py
346 11.525249 11 C py 73 10.965358 3 C px
188 -10.949839 7 C s 131 10.865065 5 C px
Vector 112 Occ=0.000000D+00 E= 2.824993D-01
MO Center= -1.7D+00, 7.4D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.016612 2 C pz 376 -6.832202 12 C pz
75 -3.283812 3 C pz 17 -2.516669 1 O pz
347 2.309653 11 C pz 162 2.066435 6 C pz
104 1.728648 4 C pz 133 -1.402645 5 C pz
225 1.175057 8 Br pz 318 -1.130749 10 C pz
Vector 113 Occ=0.000000D+00 E= 2.837477D-01
MO Center= -1.3D+00, 8.5D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -10.208460 12 C px 44 9.573707 2 C px
189 -9.249795 7 C px 160 9.102858 6 C px
73 -8.528049 3 C px 39 5.915140 2 C s
101 5.662998 4 C s 315 -4.629785 10 C s
132 -4.305050 5 C py 286 4.153913 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915717D-01
MO Center= -1.3D+00, -6.2D-02, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.166642 4 C s 315 -16.423419 10 C s
130 11.561283 5 C s 344 -10.883758 11 C s
189 -10.751466 7 C px 74 -10.154712 3 C py
103 10.051192 4 C py 72 -9.540141 3 C s
316 -8.506921 10 C px 73 -7.495562 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978673D-01
MO Center= -4.0D-01, 7.7D-01, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.602274 10 C s 101 -15.596070 4 C s
130 -15.275348 5 C s 375 10.335225 12 C py
102 10.212841 4 C px 73 8.809940 3 C px
344 8.822650 11 C s 190 8.597348 7 C py
72 7.238201 3 C s 374 7.203843 12 C px
Vector 116 Occ=0.000000D+00 E= 3.029682D-01
MO Center= -4.1D-01, -1.3D-01, -4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.188617 2 C px 375 9.620653 12 C py
189 -9.495700 7 C px 345 -8.253881 11 C px
160 8.124601 6 C px 374 -8.091729 12 C px
102 7.800527 4 C px 315 7.654441 10 C s
103 7.597761 4 C py 130 -7.341301 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152882D-01
MO Center= 4.9D-01, 3.4D-01, -1.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 29.028548 10 C s 130 -17.511405 5 C s
287 16.057133 9 C px 72 14.633612 3 C s
102 13.105442 4 C px 101 -12.989378 4 C s
373 -12.525595 12 C s 188 -11.929640 7 C s
189 -10.592758 7 C px 210 10.427723 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.153381D-01
MO Center= -8.2D-01, 3.1D-01, -5.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.038168 10 C s 74 12.580882 3 C py
130 -12.224828 5 C s 131 -11.717312 5 C px
101 -11.414501 4 C s 375 10.547529 12 C py
287 9.797780 9 C px 72 9.647947 3 C s
317 9.604451 10 C py 102 9.082963 4 C px
Vector 119 Occ=0.000000D+00 E= 3.243395D-01
MO Center= -1.5D+00, -6.2D-01, -7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.409259 10 C s 101 -18.077959 4 C s
130 -15.442869 5 C s 317 14.899176 10 C py
344 14.638218 11 C s 73 14.522021 3 C px
316 13.205708 10 C px 442 11.694110 18 H s
374 10.498111 12 C px 45 10.208168 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266561D-01
MO Center= -1.2D+00, -1.5D-02, -6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.505440 4 C s 210 -8.896416 8 Br s
130 7.955516 5 C s 14 -7.591019 1 O s
103 7.519643 4 C py 317 -7.531169 10 C py
190 -7.029407 7 C py 72 -6.947237 3 C s
288 6.433431 9 C py 74 -6.374051 3 C py
Vector 121 Occ=0.000000D+00 E= 3.290123D-01
MO Center= 1.2D+00, -6.4D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.307237 8 Br pz 191 4.024269 7 C pz
219 -3.021461 8 Br pz 46 2.747254 2 C pz
162 -2.330169 6 C pz 272 2.185941 8 Br fzzz
376 -2.167055 12 C pz 265 2.105174 8 Br fxxz
270 2.111726 8 Br fyyz 216 -1.835265 8 Br pz
Vector 122 Occ=0.000000D+00 E= 3.398547D-01
MO Center= -1.4D-01, 6.7D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.898823 6 C py 190 -8.896296 7 C py
103 8.097811 4 C py 288 7.822184 9 C py
130 6.820140 5 C s 101 6.496599 4 C s
132 -6.409007 5 C py 282 -6.376465 9 C s
72 -5.941300 3 C s 432 5.377723 17 H s
Vector 123 Occ=0.000000D+00 E= 3.486040D-01
MO Center= 4.8D-01, -4.3D-01, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.852638 7 C px 374 7.602772 12 C px
160 -7.538159 6 C px 184 -5.915439 7 C s
344 5.067235 11 C s 159 4.725384 6 C s
188 4.664857 7 C s 210 -4.575534 8 Br s
14 -4.406837 1 O s 44 -4.426236 2 C px
Vector 124 Occ=0.000000D+00 E= 3.614076D-01
MO Center= -2.3D-01, 4.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.488710 7 C px 317 8.555685 10 C py
375 8.532171 12 C py 14 -7.806978 1 O s
188 7.566276 7 C s 346 -7.419743 11 C py
422 -7.295510 16 H s 126 7.163943 5 C s
160 -6.754446 6 C px 374 6.769650 12 C px
Vector 125 Occ=0.000000D+00 E= 3.653302D-01
MO Center= -6.6D-01, 2.2D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.465501 10 C s 131 -6.504458 5 C px
422 6.295480 16 H s 375 -5.498141 12 C py
374 5.414378 12 C px 344 5.241263 11 C s
161 4.867053 6 C py 45 4.833448 2 C py
44 -4.551605 2 C px 189 4.102585 7 C px
Vector 126 Occ=0.000000D+00 E= 3.782567D-01
MO Center= -1.1D+00, 3.5D-01, -6.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.545857 8 Br s 189 14.380113 7 C px
103 10.921409 4 C py 14 9.796090 1 O s
101 9.487476 4 C s 375 -9.401236 12 C py
315 -8.060173 10 C s 130 7.716070 5 C s
345 7.586531 11 C px 44 7.514041 2 C px
Vector 127 Occ=0.000000D+00 E= 3.939578D-01
MO Center= -7.2D-01, -2.9D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.139076 7 C px 210 -19.749393 8 Br s
374 10.363909 12 C px 44 -9.755935 2 C px
160 -8.657690 6 C px 188 8.294737 7 C s
102 -7.493776 4 C px 72 -7.078439 3 C s
311 -6.844131 10 C s 16 -5.559803 1 O py
Vector 128 Occ=0.000000D+00 E= 4.100213D-01
MO Center= -4.9D-01, 5.1D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.169699 7 C px 44 -8.888802 2 C px
210 -8.015384 8 Br s 374 7.778782 12 C px
160 -7.576865 6 C px 14 -5.535518 1 O s
373 4.343361 12 C s 188 4.085570 7 C s
159 3.804604 6 C s 131 3.608098 5 C px
Vector 129 Occ=0.000000D+00 E= 4.250016D-01
MO Center= -6.3D-01, -6.2D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.406969 12 C px 155 7.705583 6 C s
160 7.494920 6 C px 131 -6.026714 5 C px
344 -5.821492 11 C s 369 5.848696 12 C s
14 -5.478914 1 O s 345 5.149219 11 C px
375 4.718142 12 C py 422 4.291805 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306835D-01
MO Center= -7.2D-01, 1.0D+00, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.174902 10 C s 101 -13.130941 4 C s
130 -9.604253 5 C s 72 8.794686 3 C s
375 8.730030 12 C py 344 8.498689 11 C s
155 -7.235552 6 C s 102 6.613821 4 C px
316 6.528927 10 C px 190 6.489697 7 C py
Vector 131 Occ=0.000000D+00 E= 4.339398D-01
MO Center= -6.8D-01, -2.1D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.957320 8 Br s 288 -6.646282 9 C py
315 -6.031219 10 C s 14 -5.153021 1 O s
97 5.075750 4 C s 391 4.781038 13 H s
189 -4.735515 7 C px 282 4.638442 9 C s
161 -4.598379 6 C py 346 -4.205102 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480282D-01
MO Center= -9.4D-02, 6.0D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.764116 8 Br s 189 -13.922225 7 C px
188 -8.204886 7 C s 155 6.931076 6 C s
374 -6.268159 12 C px 72 5.757165 3 C s
373 -5.661232 12 C s 315 5.528683 10 C s
44 4.945088 2 C px 68 -4.922116 3 C s
Vector 133 Occ=0.000000D+00 E= 4.647120D-01
MO Center= -9.0D-01, 9.1D-01, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.150875 2 C px 39 -7.681037 2 C s
14 6.601985 1 O s 315 -5.422995 10 C s
73 -5.258258 3 C px 184 5.175850 7 C s
131 -5.005184 5 C px 374 -4.819048 12 C px
189 4.666294 7 C px 287 -4.181106 9 C px
Vector 134 Occ=0.000000D+00 E= 4.724958D-01
MO Center= -4.0D-01, 6.6D-01, -3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.849223 7 C pz 162 2.790007 6 C pz
376 -1.374583 12 C pz 133 -1.159316 5 C pz
289 1.023029 9 C pz 46 1.017351 2 C pz
369 0.763989 12 C s 75 -0.735253 3 C pz
225 0.650330 8 Br pz 265 -0.527125 8 Br fxxz
Vector 135 Occ=0.000000D+00 E= 4.740315D-01
MO Center= -4.6D-01, -4.6D-01, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.741722 12 C s 160 9.232375 6 C px
189 -6.457177 7 C px 374 -5.941194 12 C px
282 -5.187236 9 C s 287 5.160721 9 C px
14 -5.050957 1 O s 131 -4.888024 5 C px
68 4.794371 3 C s 223 4.569141 8 Br px
Vector 136 Occ=0.000000D+00 E= 4.754844D-01
MO Center= -1.2D+00, 1.5D-01, -7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.060791 10 C s 344 7.419976 11 C s
101 -7.031407 4 C s 374 6.926587 12 C px
155 -6.337466 6 C s 73 6.064609 3 C px
161 5.561667 6 C py 130 -5.168045 5 C s
160 -5.113816 6 C px 45 4.873740 2 C py
Vector 137 Occ=0.000000D+00 E= 4.853573D-01
MO Center= -7.4D-01, 1.1D+00, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.469954 10 C s 130 -9.858923 5 C s
160 9.719077 6 C px 72 9.183623 3 C s
44 8.289768 2 C px 101 -7.749415 4 C s
374 -7.516219 12 C px 287 7.471150 9 C px
210 -7.121789 8 Br s 190 6.256215 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913779D-01
MO Center= -1.1D-01, -2.9D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.594523 7 C px 210 -17.238412 8 Br s
344 6.311087 11 C s 188 6.128990 7 C s
422 -6.006021 16 H s 282 5.603804 9 C s
160 -5.549198 6 C px 374 5.124567 12 C px
223 5.094730 8 Br px 288 5.119244 9 C py
Vector 139 Occ=0.000000D+00 E= 4.981339D-01
MO Center= -1.1D+00, 2.3D-02, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.513004 11 C s 39 -6.480707 2 C s
126 5.690493 5 C s 184 -5.552242 7 C s
311 -5.132795 10 C s 315 -4.086342 10 C s
101 3.909119 4 C s 282 3.706628 9 C s
74 -3.668293 3 C py 313 -3.684116 10 C py
Vector 140 Occ=0.000000D+00 E= 4.989389D-01
MO Center= -9.8D-01, 9.5D-02, -7.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.203514 2 C pz 126 -1.135278 5 C s
315 1.103155 10 C s 162 1.078957 6 C pz
39 1.038819 2 C s 340 -1.025197 11 C s
184 0.977663 7 C s 101 -0.957221 4 C s
75 -0.908710 3 C pz 133 -0.888925 5 C pz
Vector 141 Occ=0.000000D+00 E= 5.052664D-01
MO Center= -5.7D-01, 1.3D+00, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.242683 5 C s 315 -8.452529 10 C s
97 -5.843398 4 C s 184 -5.660570 7 C s
101 5.243125 4 C s 161 -5.081757 6 C py
422 5.096017 16 H s 14 -4.949504 1 O s
103 4.525989 4 C py 288 -4.176005 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252377D-01
MO Center= -1.2D+00, 2.0D+00, -6.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.981880 3 C pz 191 0.835656 7 C pz
75 -0.761997 3 C pz 162 -0.744768 6 C pz
100 0.632050 4 C pz 67 -0.599549 3 C pz
376 -0.493951 12 C pz 42 0.472954 2 C pz
46 0.458668 2 C pz 96 -0.416115 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.319922D-01
MO Center= -6.4D-01, -1.6D+00, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.674193 12 C pz 162 -1.305289 6 C pz
46 -1.236819 2 C pz 314 -0.907045 10 C pz
285 -0.873729 9 C pz 318 0.817090 10 C pz
347 -0.769831 11 C pz 75 0.746888 3 C pz
191 0.665964 7 C pz 281 0.526842 9 C pz
Vector 144 Occ=0.000000D+00 E= 5.367332D-01
MO Center= -1.2D+00, 3.1D-01, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.532449 10 C s 282 -7.204784 9 C s
126 -6.731375 5 C s 97 6.625507 4 C s
157 5.438380 6 C py 371 -5.442526 12 C py
422 -5.213085 16 H s 131 5.022593 5 C px
68 -4.793488 3 C s 184 4.440736 7 C s
Vector 145 Occ=0.000000D+00 E= 5.436528D-01
MO Center= -1.6D+00, 3.6D-01, -7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.840327 10 C s 101 -15.107626 4 C s
130 -13.996427 5 C s 72 9.689371 3 C s
340 9.022741 11 C s 311 -8.919996 10 C s
73 8.863734 3 C px 373 -8.390898 12 C s
287 7.186565 9 C px 344 7.011459 11 C s
Vector 146 Occ=0.000000D+00 E= 5.442712D-01
MO Center= -6.3D-01, 4.9D-02, -3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.120062 6 C pz 191 -1.046729 7 C pz
46 -0.976260 2 C pz 376 0.700492 12 C pz
267 0.692479 8 Br fxyz 343 -0.672565 11 C pz
285 0.668938 9 C pz 129 -0.651391 5 C pz
71 0.475122 3 C pz 347 0.449327 11 C pz
Vector 147 Occ=0.000000D+00 E= 5.556631D-01
MO Center= -9.2D-01, 3.8D-01, -6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.422517 10 C s 39 6.808736 2 C s
156 6.249846 6 C px 370 6.237469 12 C px
210 5.408265 8 Br s 186 -5.081571 7 C py
41 -4.952115 2 C py 101 -4.882108 4 C s
130 -4.822420 5 C s 282 -4.393516 9 C s
Vector 148 Occ=0.000000D+00 E= 5.630115D-01
MO Center= -8.7D-01, 8.8D-01, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.996671 7 C px 97 -9.604136 4 C s
68 9.404465 3 C s 160 9.107859 6 C px
340 8.981246 11 C s 374 -8.549341 12 C px
126 7.334290 5 C s 344 -6.027101 11 C s
131 -5.505255 5 C px 210 4.701433 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.651491D-01
MO Center= -7.3D-01, 1.6D+00, -3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.171199 12 C pz 162 3.949796 6 C pz
191 -2.755466 7 C pz 46 2.340351 2 C pz
75 -2.068218 3 C pz 104 1.687821 4 C pz
289 1.609458 9 C pz 347 1.232096 11 C pz
100 -1.086542 4 C pz 133 -1.050882 5 C pz
Vector 150 Occ=0.000000D+00 E= 5.869284D-01
MO Center= -6.7D-01, -5.8D-01, -5.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.083858 7 C pz 289 -1.904078 9 C pz
162 -1.656684 6 C pz 285 1.108350 9 C pz
318 1.044758 10 C pz 225 -0.923454 8 Br pz
314 -0.744596 10 C pz 343 -0.555276 11 C pz
42 0.534493 2 C pz 265 0.503438 8 Br fxxz
Vector 151 Occ=0.000000D+00 E= 5.901022D-01
MO Center= -5.8D-01, 2.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.955349 10 C s 189 11.145309 7 C px
344 9.464647 11 C s 39 -8.786170 2 C s
101 -8.550637 4 C s 374 8.542572 12 C px
160 -7.023891 6 C px 210 -6.598108 8 Br s
161 6.551474 6 C py 14 6.274892 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952442D-01
MO Center= -6.5D-01, 5.7D-01, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.828330 12 C pz 162 -1.477392 6 C pz
46 -1.318087 2 C pz 191 1.107373 7 C pz
100 -1.018742 4 C pz 129 0.913367 5 C pz
101 -0.890314 4 C s 104 0.891931 4 C pz
315 0.840461 10 C s 314 0.761030 10 C pz
Vector 153 Occ=0.000000D+00 E= 5.980093D-01
MO Center= -7.8D-01, 3.6D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.680414 4 C s 315 -6.353436 10 C s
130 5.871329 5 C s 210 -5.614924 8 Br s
374 -5.387129 12 C px 68 -5.250348 3 C s
73 -5.225042 3 C px 157 -5.162331 6 C py
282 -5.172789 9 C s 44 4.970029 2 C px
Vector 154 Occ=0.000000D+00 E= 6.104763D-01
MO Center= 2.2D-01, -4.2D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.110636 7 C s 189 8.307758 7 C px
39 8.208020 2 C s 210 -7.973505 8 Br s
223 6.983051 8 Br px 315 -6.595524 10 C s
311 -5.911679 10 C s 287 -5.585407 9 C px
317 5.374158 10 C py 72 -4.514685 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157425D-01
MO Center= -5.4D-01, -1.1D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.911892 6 C pz 376 -2.617813 12 C pz
191 -1.904023 7 C pz 133 -1.862115 5 C pz
314 -1.302871 10 C pz 249 -1.099217 8 Br dxz
42 1.050393 2 C pz 71 -0.995885 3 C pz
343 0.951060 11 C pz 267 0.917238 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.257280D-01
MO Center= 6.5D-01, -3.9D-01, 4.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.450353 8 Br dxz 191 2.134515 7 C pz
243 -1.383868 8 Br dxz 162 -1.222728 6 C pz
187 1.118142 7 C pz 46 0.887683 2 C pz
343 0.847528 11 C pz 42 0.767637 2 C pz
225 -0.723643 8 Br pz 228 -0.632137 8 Br pz
Vector 157 Occ=0.000000D+00 E= 6.314629D-01
MO Center= 1.7D+00, -2.7D-01, 2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.747828 6 C pz 133 2.619455 5 C pz
104 -2.082190 4 C pz 245 1.894103 8 Br dyz
251 -1.791052 8 Br dyz 376 1.659029 12 C pz
191 1.440233 7 C pz 75 1.350032 3 C pz
289 -1.302519 9 C pz 318 1.099330 10 C pz
Vector 158 Occ=0.000000D+00 E= 6.335641D-01
MO Center= -5.2D-01, 5.0D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.906407 5 C s 340 -9.943674 11 C s
39 9.788607 2 C s 68 -9.562415 3 C s
311 8.893007 10 C s 184 -5.161083 7 C s
97 -4.983161 4 C s 287 3.939152 9 C px
375 -3.925570 12 C py 315 3.848107 10 C s
Vector 159 Occ=0.000000D+00 E= 6.407890D-01
MO Center= -5.1D-01, 1.2D+00, -3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.417159 7 C s 189 11.826476 7 C px
68 10.995411 3 C s 287 -7.997372 9 C px
282 -7.560316 9 C s 73 -7.243142 3 C px
190 -7.218558 7 C py 130 7.172416 5 C s
315 -6.984843 10 C s 72 -6.713446 3 C s
Vector 160 Occ=0.000000D+00 E= 6.415538D-01
MO Center= -1.0D+00, 6.3D-01, -6.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.472018 6 C pz 376 -3.331190 12 C pz
191 -2.397625 7 C pz 347 2.331089 11 C pz
318 -1.693188 10 C pz 42 1.524180 2 C pz
289 1.394149 9 C pz 75 1.064242 3 C pz
158 -0.941817 6 C pz 100 0.900509 4 C pz
Vector 161 Occ=0.000000D+00 E= 6.475173D-01
MO Center= -8.5D-01, 1.7D-01, -7.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 2.185343 11 C pz 318 -1.971760 10 C pz
289 1.548533 9 C pz 133 1.514573 5 C pz
376 -1.380834 12 C pz 104 -1.221662 4 C pz
75 1.194773 3 C pz 343 -1.131643 11 C pz
372 1.089672 12 C pz 285 -1.020932 9 C pz
Vector 162 Occ=0.000000D+00 E= 6.485969D-01
MO Center= -1.3D+00, -3.8D-01, -6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.133970 2 C s 282 9.611468 9 C s
317 -5.558985 10 C py 287 5.013999 9 C px
345 4.690150 11 C px 155 -4.646120 6 C s
315 4.552747 10 C s 441 -4.358786 18 H s
184 3.985840 7 C s 442 -3.984596 18 H s
Vector 163 Occ=0.000000D+00 E= 6.553425D-01
MO Center= -6.3D-01, 9.6D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.845036 5 C s 97 10.554380 4 C s
131 -10.521558 5 C px 160 10.507035 6 C px
130 -9.866125 5 C s 374 -9.819715 12 C px
315 9.203039 10 C s 102 8.273324 4 C px
39 -8.076492 2 C s 375 7.983860 12 C py
Vector 164 Occ=0.000000D+00 E= 6.584732D-01
MO Center= -6.3D-01, -1.5D+00, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.391538 10 C py 288 9.332826 9 C py
101 7.285460 4 C s 340 -6.770054 11 C s
369 6.704754 12 C s 184 -6.109065 7 C s
190 -5.982213 7 C py 287 -5.867504 9 C px
130 5.740275 5 C s 431 5.685254 17 H s
Vector 165 Occ=0.000000D+00 E= 6.647293D-01
MO Center= -4.9D-01, 1.3D+00, -3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.431307 10 C s 103 10.957673 4 C py
74 -10.469400 3 C py 344 9.471442 11 C s
282 9.197575 9 C s 45 8.447082 2 C py
161 6.780878 6 C py 39 6.735454 2 C s
402 6.451015 14 H s 73 6.171825 3 C px
Vector 166 Occ=0.000000D+00 E= 6.692978D-01
MO Center= -3.8D-01, 5.9D-01, -4.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.597339 12 C pz 162 -3.625980 6 C pz
46 -2.472430 2 C pz 133 2.427607 5 C pz
104 -1.817660 4 C pz 372 -1.693969 12 C pz
75 1.619135 3 C pz 158 1.139193 6 C pz
129 -1.097979 5 C pz 347 -0.998310 11 C pz
Vector 167 Occ=0.000000D+00 E= 6.725361D-01
MO Center= -6.6D-01, -3.1D-01, -2.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.945960 7 C pz 46 1.788623 2 C pz
187 -1.737266 7 C pz 376 -1.181977 12 C pz
75 -1.139662 3 C pz 289 -1.139345 9 C pz
343 0.900489 11 C pz 318 0.783909 10 C pz
158 0.742391 6 C pz 267 -0.701882 8 Br fxyz
Vector 168 Occ=0.000000D+00 E= 6.759457D-01
MO Center= -2.7D-01, 1.4D+00, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.547583 10 C s 97 15.905148 4 C s
101 -11.826173 4 C s 340 11.339288 11 C s
68 -9.547342 3 C s 375 9.505331 12 C py
130 -8.913946 5 C s 72 8.745874 3 C s
344 7.371787 11 C s 288 6.854722 9 C py
Vector 169 Occ=0.000000D+00 E= 6.872367D-01
MO Center= -8.9D-01, -2.0D-01, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.858735 4 C s 315 -15.618116 10 C s
311 13.914394 10 C s 130 12.282425 5 C s
73 -10.633105 3 C px 72 -9.184193 3 C s
190 -8.980759 7 C py 282 -8.190584 9 C s
189 -7.491827 7 C px 39 7.369904 2 C s
Vector 170 Occ=0.000000D+00 E= 6.935682D-01
MO Center= -1.9D-01, 1.2D-01, -2.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.313379 12 C pz 162 2.217227 6 C pz
347 1.037880 11 C pz 191 -1.015407 7 C pz
270 0.870336 8 Br fyyz 289 0.746832 9 C pz
318 -0.721614 10 C pz 42 0.692960 2 C pz
251 -0.682138 8 Br dyz 245 0.635072 8 Br dyz
Vector 171 Occ=0.000000D+00 E= 6.966337D-01
MO Center= 2.3D-02, -3.2D-01, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.382354 5 C s 282 8.077475 9 C s
184 -7.803327 7 C s 317 6.942527 10 C py
287 -6.274584 9 C px 375 6.281778 12 C py
161 -5.636622 6 C py 315 -5.519762 10 C s
345 -5.230408 11 C px 346 -5.107871 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065105D-01
MO Center= -3.2D-01, -7.2D-02, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.117079 10 C s 315 -10.573516 10 C s
68 8.911150 3 C s 130 7.052501 5 C s
369 -6.613717 12 C s 340 -6.225740 11 C s
373 6.204089 12 C s 188 6.086326 7 C s
161 -5.819840 6 C py 101 5.729989 4 C s
Vector 173 Occ=0.000000D+00 E= 7.142186D-01
MO Center= 5.8D-01, -2.1D-01, -3.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.712621 6 C s 282 -8.914671 9 C s
288 6.452917 9 C py 190 -6.112114 7 C py
315 -5.699744 10 C s 130 5.324995 5 C s
432 5.141586 17 H s 189 4.727068 7 C px
287 -4.733789 9 C px 186 -4.204155 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236816D-01
MO Center= -4.4D-01, 4.1D-01, -4.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.996342 6 C pz 376 -0.988524 12 C pz
372 0.924765 12 C pz 129 -0.872738 5 C pz
71 0.703322 3 C pz 343 -0.629487 11 C pz
267 -0.604602 8 Br fxyz 42 -0.572814 2 C pz
249 0.537554 8 Br dxz 243 -0.530187 8 Br dxz
Vector 175 Occ=0.000000D+00 E= 7.276885D-01
MO Center= 5.1D-01, -5.1D-01, -4.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.942816 7 C px 184 -8.267302 7 C s
210 -7.802388 8 Br s 315 -7.380910 10 C s
282 6.858722 9 C s 188 5.715833 7 C s
161 -5.440733 6 C py 311 5.337788 10 C s
373 5.012884 12 C s 345 4.916075 11 C px
Vector 176 Occ=0.000000D+00 E= 7.365712D-01
MO Center= -1.0D+00, 3.4D-01, -5.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.034957 7 C pz 285 -0.849302 9 C pz
42 -0.669259 2 C pz 158 -0.648745 6 C pz
71 0.626559 3 C pz 191 0.608943 7 C pz
372 0.557413 12 C pz 249 0.537618 8 Br dxz
100 0.461844 4 C pz 343 0.441027 11 C pz
Vector 177 Occ=0.000000D+00 E= 7.461354D-01
MO Center= -1.4D+00, 3.3D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 4.225809 7 C px 68 3.184257 3 C s
162 2.713406 6 C pz 376 -2.590574 12 C pz
184 -2.460613 7 C s 128 -2.305152 5 C py
315 2.282320 10 C s 374 2.184196 12 C px
317 2.122953 10 C py 344 2.121753 11 C s
Vector 178 Occ=0.000000D+00 E= 7.473553D-01
MO Center= -2.3D-01, 4.5D-01, -1.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.757083 7 C px 68 6.984998 3 C s
315 6.387115 10 C s 101 -5.211884 4 C s
128 -5.036546 5 C py 317 5.019190 10 C py
344 5.002142 11 C s 340 -4.975092 11 C s
98 4.678815 4 C px 184 -4.641763 7 C s
Vector 179 Occ=0.000000D+00 E= 7.634074D-01
MO Center= 2.9D-01, -3.5D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.211870 7 C px 160 -7.885204 6 C px
210 -7.608241 8 Br s 374 7.368347 12 C px
311 -6.834695 10 C s 371 -6.785667 12 C py
342 -6.273074 11 C py 157 5.741431 6 C py
282 5.496003 9 C s 41 -5.119675 2 C py
Vector 180 Occ=0.000000D+00 E= 7.734716D-01
MO Center= -9.2D-01, -3.9D-02, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.698544 2 C s 340 -10.023303 11 C s
155 9.761957 6 C s 126 -9.131319 5 C s
369 -8.769184 12 C s 101 5.110085 4 C s
130 4.992544 5 C s 342 4.904808 11 C py
97 4.867161 4 C s 312 -4.760254 10 C px
Vector 181 Occ=0.000000D+00 E= 7.759437D-01
MO Center= 4.4D-01, -2.6D-01, -3.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.033013 6 C pz 191 -2.471085 7 C pz
376 -2.123541 12 C pz 158 -1.512340 6 C pz
289 1.237014 9 C pz 187 1.195834 7 C pz
270 -1.165303 8 Br fyyz 372 1.072650 12 C pz
347 0.966952 11 C pz 267 -0.936837 8 Br fxyz
Vector 182 Occ=0.000000D+00 E= 7.822880D-01
MO Center= -4.2D-01, 1.6D-02, -3.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.374345 2 C s 68 -10.121459 3 C s
184 9.546575 7 C s 282 -9.030735 9 C s
97 8.323379 4 C s 126 -7.605281 5 C s
157 5.619547 6 C py 311 5.413536 10 C s
312 5.033776 10 C px 283 4.837308 9 C px
Vector 183 Occ=0.000000D+00 E= 7.932425D-01
MO Center= -8.4D-01, 1.1D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.792296 11 C s 369 -13.047297 12 C s
155 12.563971 6 C s 184 -11.380299 7 C s
311 -11.315760 10 C s 282 9.261910 9 C s
39 8.496875 2 C s 315 -8.445957 10 C s
126 -5.443017 5 C s 41 5.276984 2 C py
Vector 184 Occ=0.000000D+00 E= 8.001310D-01
MO Center= -5.9D-01, -2.3D-01, -4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.811054 5 C s 97 -6.640841 4 C s
157 -5.168223 6 C py 315 -4.881122 10 C s
101 4.545755 4 C s 184 -4.565642 7 C s
156 -4.088343 6 C px 344 -3.967244 11 C s
39 3.893694 2 C s 374 -3.897556 12 C px
Vector 185 Occ=0.000000D+00 E= 8.148734D-01
MO Center= 2.6D-01, 6.3D-01, 4.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.727995 5 C s 184 -5.402585 7 C s
315 -4.466770 10 C s 97 -3.503200 4 C s
130 3.392033 5 C s 160 -3.364295 6 C px
155 2.977371 6 C s 101 2.908598 4 C s
44 -2.867250 2 C px 374 2.820431 12 C px
Vector 186 Occ=0.000000D+00 E= 8.156587D-01
MO Center= -1.1D-01, 6.6D-01, -8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.817568 6 C pz 219 -1.806406 8 Br pz
270 1.810630 8 Br fyyz 184 -1.529477 7 C s
126 1.437347 5 C s 265 1.314811 8 Br fxxz
315 -1.296145 10 C s 191 -1.210952 7 C pz
160 -1.086365 6 C px 130 0.977070 5 C s
Vector 187 Occ=0.000000D+00 E= 8.328056D-01
MO Center= 3.8D-01, 3.4D-01, -8.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.312319 8 Br fyyz 100 0.915498 4 C pz
265 -0.889386 8 Br fxxz 71 -0.828907 3 C pz
376 -0.720802 12 C pz 46 0.643459 2 C pz
267 -0.618743 8 Br fxyz 42 0.540815 2 C pz
249 0.508680 8 Br dxz 251 0.506025 8 Br dyz
Vector 188 Occ=0.000000D+00 E= 8.508867D-01
MO Center= -8.0D-01, -5.2D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.356764 7 C s 155 -8.104501 6 C s
315 6.217902 10 C s 342 5.775970 11 C py
126 5.684926 5 C s 311 5.603058 10 C s
284 -5.557836 9 C py 68 -5.226663 3 C s
101 -4.845093 4 C s 287 4.860870 9 C px
Vector 189 Occ=0.000000D+00 E= 8.645333D-01
MO Center= -7.6D-01, 1.3D+00, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.393502 12 C s 184 8.816096 7 C s
126 -8.017617 5 C s 155 -7.278514 6 C s
41 6.920598 2 C py 99 -6.903071 4 C py
128 -5.499987 5 C py 97 5.301677 4 C s
70 5.030203 3 C py 69 5.002976 3 C px
Vector 190 Occ=0.000000D+00 E= 8.851232D-01
MO Center= 7.7D-01, -8.1D-01, -3.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.079966 8 Br fxyz 314 1.084595 10 C pz
285 -1.057723 9 C pz 162 -0.978587 6 C pz
158 0.911564 6 C pz 144 0.508327 5 C dyz
191 0.490246 7 C pz 327 0.484803 10 C dxz
133 0.479994 5 C pz 448 -0.477321 18 H pz
Vector 191 Occ=0.000000D+00 E= 8.875070D-01
MO Center= 1.0D-01, 3.5D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.152027 8 Br pz 265 -2.394683 8 Br fxxz
270 -1.784922 8 Br fyyz 216 1.637473 8 Br pz
272 -1.117387 8 Br fzzz 225 1.092478 8 Br pz
100 -1.009680 4 C pz 71 0.958539 3 C pz
262 -0.893315 8 Br fzzz 249 0.833727 8 Br dxz
Vector 192 Occ=0.000000D+00 E= 8.973499D-01
MO Center= -1.2D+00, 6.4D-01, -6.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.240109 2 C py 68 -9.267533 3 C s
370 -7.940115 12 C px 184 -7.119234 7 C s
101 7.008156 4 C s 40 6.446903 2 C px
315 -6.222412 10 C s 14 5.876580 1 O s
189 -5.458789 7 C px 156 -5.400572 6 C px
Vector 193 Occ=0.000000D+00 E= 9.237150D-01
MO Center= 6.1D-01, -2.0D-01, -4.7D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.807025 11 C s 311 9.554328 10 C s
155 8.053373 6 C s 210 6.628809 8 Br s
185 5.552280 7 C px 371 -5.465714 12 C py
128 5.251214 5 C py 247 -5.076151 8 Br dxx
39 5.004001 2 C s 209 4.783448 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318853D-01
MO Center= -7.8D-01, 9.4D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.226587 3 C s 155 8.122678 6 C s
39 -7.221107 2 C s 97 -6.621664 4 C s
70 -5.492566 3 C py 369 4.893130 12 C s
40 -4.300133 2 C px 342 -4.238192 11 C py
189 -3.720227 7 C px 128 3.632162 5 C py
Vector 195 Occ=0.000000D+00 E= 9.432525D-01
MO Center= -1.0D-01, -9.6D-01, -3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.555214 9 C s 184 -9.990700 7 C s
315 -8.886923 10 C s 340 7.648373 11 C s
284 5.021390 9 C py 311 -5.045059 10 C s
130 4.928816 5 C s 186 4.880193 7 C py
313 -4.902417 10 C py 72 -4.809185 3 C s
Vector 196 Occ=0.000000D+00 E= 9.567732D-01
MO Center= -8.3D-01, -3.7D-03, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.402343 8 Br pz 42 1.150930 2 C pz
372 -1.057741 12 C pz 272 -0.982319 8 Br fzzz
270 -0.930638 8 Br fyyz 71 -0.842052 3 C pz
285 -0.795152 9 C pz 216 0.742758 8 Br pz
225 0.714928 8 Br pz 327 0.696037 10 C dxz
Vector 197 Occ=0.000000D+00 E= 9.656390D-01
MO Center= 5.4D-01, 5.5D-01, -2.9D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.200963 5 C py 155 7.335524 6 C s
156 5.819961 6 C px 157 5.268294 6 C py
98 -5.215286 4 C px 14 -5.106393 1 O s
370 5.008782 12 C px 218 -4.235379 8 Br py
185 -4.042078 7 C px 39 3.829322 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804634D-01
MO Center= -6.3D-01, 8.1D-02, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.310068 7 C s 282 -7.459881 9 C s
40 6.671818 2 C px 14 6.146536 1 O s
157 5.829143 6 C py 210 -5.501428 8 Br s
371 -5.197663 12 C py 340 -5.023076 11 C s
185 -4.814361 7 C px 44 4.697306 2 C px
Vector 199 Occ=0.000000D+00 E= 9.845751D-01
MO Center= 2.1D+00, -8.2D-01, 3.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.864275 8 Br pz 272 -5.497437 8 Br fzzz
216 5.205646 8 Br pz 270 -5.198442 8 Br fyyz
225 5.118707 8 Br pz 265 -4.314612 8 Br fxxz
255 -2.872157 8 Br fxxz 260 -2.846082 8 Br fyyz
262 -2.839892 8 Br fzzz 191 -2.770531 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.879943D-01
MO Center= -4.3D-01, 1.1D-01, -4.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.383419 6 C pz 187 1.377184 7 C pz
265 -1.318446 8 Br fxxz 191 -1.180240 7 C pz
372 -1.178770 12 C pz 343 1.025858 11 C pz
376 -1.013233 12 C pz 285 -0.855364 9 C pz
171 -0.828607 6 C dxz 428 0.727890 16 H pz
Vector 201 Occ=0.000000D+00 E= 1.003354D+00
MO Center= -9.3D-01, 2.2D-01, -5.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.663184 11 C s 371 11.105251 12 C py
68 9.015735 3 C s 315 -8.778639 10 C s
369 -8.405487 12 C s 370 7.732523 12 C px
186 -7.567493 7 C py 342 7.554994 11 C py
39 -7.151206 2 C s 40 -6.182228 2 C px
Vector 202 Occ=0.000000D+00 E= 1.010990D+00
MO Center= -2.8D-01, -3.6D-01, -3.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.212766 6 C s 97 -10.353375 4 C s
184 -9.008000 7 C s 39 -7.284965 2 C s
189 7.125844 7 C px 186 -6.646989 7 C py
283 -6.431213 9 C px 156 5.729940 6 C px
128 5.519833 5 C py 369 4.555373 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026519D+00
MO Center= -8.0D-01, 3.2D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.750972 2 C s 68 -14.620620 3 C s
311 14.430868 10 C s 282 -13.211349 9 C s
97 12.957680 4 C s 184 11.646047 7 C s
369 -11.540587 12 C s 126 -10.547934 5 C s
340 -10.479674 11 C s 185 -8.257749 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032546D+00
MO Center= -9.9D-01, -4.8D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.671391 10 C pz 162 1.613855 6 C pz
343 1.586759 11 C pz 376 -1.206909 12 C pz
71 -1.013118 3 C pz 329 -0.947212 10 C dyz
42 0.935166 2 C pz 358 -0.878955 11 C dyz
267 0.863500 8 Br fxyz 158 -0.763092 6 C pz
Vector 205 Occ=0.000000D+00 E= 1.044966D+00
MO Center= -4.0D-01, 1.9D+00, -3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.002426 4 C pz 129 -1.617226 5 C pz
71 -1.494942 3 C pz 144 -0.879399 5 C dyz
104 -0.868532 4 C pz 408 0.788904 14 H pz
86 -0.739625 3 C dyz 115 -0.696052 4 C dyz
428 0.688836 16 H pz 270 -0.685312 8 Br fyyz
Vector 206 Occ=0.000000D+00 E= 1.062816D+00
MO Center= -3.2D+00, 1.1D+00, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.749032 7 C s 282 -9.077829 9 C s
369 8.951264 12 C s 340 -8.617602 11 C s
14 -7.386124 1 O s 311 6.741618 10 C s
44 -6.614594 2 C px 155 -4.596395 6 C s
39 4.286423 2 C s 315 4.085801 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078917D+00
MO Center= -8.8D-01, -1.6D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.922363 6 C pz 187 -2.789731 7 C pz
285 2.077491 9 C pz 372 -2.078214 12 C pz
129 -1.754625 5 C pz 210 -1.599991 8 Br s
343 1.520457 11 C pz 314 -1.466669 10 C pz
265 1.294164 8 Br fxxz 369 1.231281 12 C s
Vector 208 Occ=0.000000D+00 E= 1.081968D+00
MO Center= 1.6D+00, -2.0D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 20.432350 8 Br s 189 -15.406519 7 C px
369 -14.266291 12 C s 311 -9.819933 10 C s
156 -8.220344 6 C px 282 7.512773 9 C s
370 -7.312734 12 C px 188 -7.198413 7 C s
223 -6.894337 8 Br px 155 6.594399 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087888D+00
MO Center= -6.9D-01, 5.6D-01, -4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.993631 12 C dyz 173 0.979117 6 C dyz
129 -0.924777 5 C pz 343 0.890417 11 C pz
100 0.860989 4 C pz 418 -0.842497 15 H pz
372 -0.786325 12 C pz 158 0.707892 6 C pz
115 0.661772 4 C dyz 327 0.617119 10 C dxz
Vector 210 Occ=0.000000D+00 E= 1.095689D+00
MO Center= 3.9D-01, -5.1D-03, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.653351 3 C s 155 -12.677724 6 C s
210 -12.068713 8 Br s 97 -11.284790 4 C s
370 8.641584 12 C px 39 -7.674329 2 C s
223 7.495964 8 Br px 126 7.231872 5 C s
184 7.008790 7 C s 41 -6.731943 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112435D+00
MO Center= -8.0D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.268492 2 C pz 265 -1.236186 8 Br fxxz
267 -1.082363 8 Br fxyz 298 1.075883 9 C dxz
42 1.035259 2 C pz 55 1.033861 2 C dxz
376 -0.973978 12 C pz 285 -0.913221 9 C pz
314 0.870768 10 C pz 202 -0.853015 7 C dyz
Vector 212 Occ=0.000000D+00 E= 1.122219D+00
MO Center= -5.6D-01, 6.0D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.325303 12 C s 39 -8.878292 2 C s
156 8.470168 6 C px 340 -7.838317 11 C s
184 -6.725483 7 C s 97 -5.996829 4 C s
186 -5.313538 7 C py 223 -4.111072 8 Br px
341 -4.074623 11 C px 128 4.014943 5 C py
Vector 213 Occ=0.000000D+00 E= 1.129000D+00
MO Center= -8.7D-01, 6.2D-01, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.020372 2 C s 184 -9.750857 7 C s
155 9.591935 6 C s 68 -9.484198 3 C s
370 9.012289 12 C px 186 -8.675434 7 C py
371 -8.440900 12 C py 156 8.240645 6 C px
369 -7.913973 12 C s 10 -7.292724 1 O s
Vector 214 Occ=0.000000D+00 E= 1.133206D+00
MO Center= -2.9D-01, 8.4D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.442124 5 C s 97 -23.497827 4 C s
68 23.298120 3 C s 155 -20.475532 6 C s
127 -13.366441 5 C px 99 10.929990 4 C py
157 -9.301048 6 C py 41 -9.007932 2 C py
70 -7.663784 3 C py 184 -6.274530 7 C s
Vector 215 Occ=0.000000D+00 E= 1.138906D+00
MO Center= -2.7D+00, 9.9D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.706659 2 C pz 376 -2.667781 12 C pz
13 1.950870 1 O pz 372 1.899134 12 C pz
158 -1.781027 6 C pz 17 -1.384611 1 O pz
187 1.231616 7 C pz 42 -1.171020 2 C pz
340 1.109772 11 C s 75 -1.098768 3 C pz
Vector 216 Occ=0.000000D+00 E= 1.143154D+00
MO Center= -8.3D-01, 2.0D-02, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.391585 11 C s 155 -15.239942 6 C s
282 14.022067 9 C s 311 -10.681724 10 C s
97 -10.562982 4 C s 370 10.520372 12 C px
371 8.018053 12 C py 126 7.651221 5 C s
184 -7.283844 7 C s 156 7.141809 6 C px
Vector 217 Occ=0.000000D+00 E= 1.155802D+00
MO Center= -9.7D-01, -6.4D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.132909 2 C s 282 -10.356822 9 C s
210 7.463366 8 Br s 315 6.399888 10 C s
126 -6.260355 5 C s 370 6.252576 12 C px
41 -5.926423 2 C py 97 5.879012 4 C s
371 -5.581932 12 C py 223 -5.292060 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159224D+00
MO Center= -3.3D-01, -3.7D-01, -4.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.872344 8 Br fxxz 219 -1.634561 8 Br pz
187 -1.426992 7 C pz 162 -1.132923 6 C pz
356 -1.125437 11 C dxz 376 1.109616 12 C pz
200 -0.928958 7 C dxz 158 0.900657 6 C pz
216 -0.862052 8 Br pz 249 -0.845333 8 Br dxz
Vector 219 Occ=0.000000D+00 E= 1.165684D+00
MO Center= -5.8D-01, 7.1D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.743146 4 C s 39 10.882836 2 C s
184 -8.184489 7 C s 370 7.433373 12 C px
369 -6.858182 12 C s 282 6.596904 9 C s
156 5.950146 6 C px 315 -4.993584 10 C s
41 -4.816441 2 C py 371 -4.813039 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171730D+00
MO Center= -7.4D-01, -6.4D-03, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.627702 12 C s 126 15.032933 5 C s
340 -12.525599 11 C s 155 -12.142706 6 C s
184 10.704579 7 C s 282 -6.973479 9 C s
39 -5.439960 2 C s 342 -5.113206 11 C py
127 -5.034919 5 C px 97 -4.643412 4 C s
Vector 221 Occ=0.000000D+00 E= 1.176130D+00
MO Center= -6.9D-01, -5.4D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.762491 10 C s 340 -19.765730 11 C s
282 -17.153299 9 C s 126 16.099923 5 C s
369 14.566289 12 C s 97 -12.181734 4 C s
313 11.492030 10 C py 155 -11.370183 6 C s
184 10.886239 7 C s 39 -10.119411 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203770D+00
MO Center= -4.9D-01, -2.1D-02, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.190379 9 C s 311 -17.074349 10 C s
340 14.018735 11 C s 369 -10.974707 12 C s
39 10.558938 2 C s 184 -9.547202 7 C s
186 8.104832 7 C py 155 7.606033 6 C s
189 -7.375617 7 C px 160 6.753892 6 C px
Vector 223 Occ=0.000000D+00 E= 1.209993D+00
MO Center= -4.4D-01, 6.7D-01, -3.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.622707 12 C s 155 -16.809086 6 C s
126 -12.984171 5 C s 156 12.694906 6 C px
340 -10.846989 11 C s 370 10.709562 12 C px
39 10.272526 2 C s 282 -9.998562 9 C s
311 9.469802 10 C s 371 -9.103622 12 C py
Vector 224 Occ=0.000000D+00 E= 1.218009D+00
MO Center= -9.0D-01, 4.9D-01, -2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.263574 2 C s 370 1.792660 12 C px
57 -1.669506 2 C dyz 155 -1.644618 6 C s
41 -1.613488 2 C py 144 -1.465630 5 C dyz
202 -1.466371 7 C dyz 358 -1.241063 11 C dyz
68 1.211496 3 C s 162 -1.198613 6 C pz
Vector 225 Occ=0.000000D+00 E= 1.220041D+00
MO Center= -1.4D+00, 1.1D+00, -9.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.155881 6 C s 39 15.728878 2 C s
370 14.208281 12 C px 41 -12.598173 2 C py
68 11.711505 3 C s 340 8.246148 11 C s
14 -5.926147 1 O s 369 -5.469100 12 C s
69 -4.749611 3 C px 44 -4.602765 2 C px
Vector 226 Occ=0.000000D+00 E= 1.229044D+00
MO Center= 4.6D-02, 2.1D-01, -2.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.435536 12 C s 282 19.289199 9 C s
186 15.782115 7 C py 184 14.135296 7 C s
156 -13.490804 6 C px 189 11.244737 7 C px
157 10.618953 6 C py 39 9.229211 2 C s
97 -8.078793 4 C s 160 -7.159735 6 C px
Vector 227 Occ=0.000000D+00 E= 1.245052D+00
MO Center= -5.1D-01, -1.2D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.267683 5 C s 97 -10.561429 4 C s
156 -9.816670 6 C px 369 -9.582092 12 C s
370 -9.136799 12 C px 155 8.163010 6 C s
68 7.199663 3 C s 184 5.866698 7 C s
40 -4.891095 2 C px 185 4.645616 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249687D+00
MO Center= -6.5D-01, 4.8D-01, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.499678 4 C s 369 -25.903928 12 C s
68 -23.573714 3 C s 39 21.070779 2 C s
157 20.204000 6 C py 371 -19.737149 12 C py
184 18.274397 7 C s 126 -16.581151 5 C s
186 14.958166 7 C py 40 14.112920 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266377D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.179665 9 C s 311 -1.899465 10 C s
369 -1.781100 12 C s 142 -1.568665 5 C dxz
155 1.402331 6 C s 84 -1.358945 3 C dxz
185 1.323010 7 C px 340 1.311201 11 C s
184 -1.285282 7 C s 376 1.243489 12 C pz
Vector 230 Occ=0.000000D+00 E= 1.269004D+00
MO Center= -7.2D-01, 2.1D-01, -5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.062157 9 C s 311 -25.713096 10 C s
369 -24.961537 12 C s 155 19.952153 6 C s
185 18.259140 7 C px 184 -18.103749 7 C s
340 17.669520 11 C s 157 -17.123563 6 C py
156 -15.740370 6 C px 370 -14.691235 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275668D+00
MO Center= -1.0D+00, 4.7D-01, -5.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.354027 6 C s 68 -19.734598 3 C s
369 -19.720219 12 C s 126 -18.547093 5 C s
39 15.309665 2 C s 40 14.374735 2 C px
97 14.271427 4 C s 370 -11.555616 12 C px
371 -10.945772 12 C py 156 -9.866158 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288389D+00
MO Center= -1.0D+00, -2.6D-01, -6.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 38.111063 7 C s 340 -36.913191 11 C s
157 25.370353 6 C py 371 -21.354763 12 C py
126 -19.942963 5 C s 311 19.915376 10 C s
282 -17.637810 9 C s 185 -16.396336 7 C px
39 15.080342 2 C s 155 -13.908233 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300917D+00
MO Center= -8.3D-01, 1.0D-01, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.944426 9 C dxz 84 -1.575757 3 C dxz
387 1.579721 12 C dyz 327 1.524306 10 C dxz
113 -1.332655 4 C dxz 173 -1.062847 6 C dyz
202 0.662439 7 C dyz 385 0.581798 12 C dxz
42 -0.528872 2 C pz 57 -0.510907 2 C dyz
Vector 234 Occ=0.000000D+00 E= 1.308071D+00
MO Center= -7.1D-01, 7.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.809304 7 C s 155 -14.415908 6 C s
39 -12.642048 2 C s 157 11.934387 6 C py
97 10.858419 4 C s 185 -10.511477 7 C px
369 7.477373 12 C s 98 -7.281661 4 C px
315 7.216504 10 C s 69 -6.407082 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311085D+00
MO Center= -2.4D-01, -3.7D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.663945 12 C s 126 7.928423 5 C s
342 -7.213278 11 C py 311 -7.152233 10 C s
97 -5.593284 4 C s 312 5.179387 10 C px
340 -4.301662 11 C s 39 -3.810553 2 C s
68 -3.708217 3 C s 130 -3.615900 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321593D+00
MO Center= -6.1D-01, 3.2D-01, -4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.686918 3 C dyz 329 -1.593414 10 C dyz
376 -1.470916 12 C pz 265 1.455461 8 Br fxxz
171 1.279155 6 C dxz 162 1.137510 6 C pz
115 -1.090742 4 C dyz 327 1.083332 10 C dxz
358 -0.993137 11 C dyz 57 0.916166 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326260D+00
MO Center= -9.1D-01, 8.7D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.872931 6 C s 39 -9.502101 2 C s
68 9.401663 3 C s 315 -7.465663 10 C s
101 6.157735 4 C s 369 6.077433 12 C s
40 -5.515511 2 C px 126 -5.487889 5 C s
344 -5.088093 11 C s 184 4.595694 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341765D+00
MO Center= -7.0D-01, -3.5D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.167500 7 C s 311 12.399687 10 C s
126 -11.998610 5 C s 282 -10.727817 9 C s
157 10.158377 6 C py 315 -9.110523 10 C s
156 -8.126192 6 C px 283 8.048173 9 C px
130 7.718579 5 C s 41 7.372465 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353824D+00
MO Center= -1.7D-01, 4.1D-01, -2.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.360686 5 C py 156 10.276944 6 C px
126 -6.499559 5 C s 185 -5.872114 7 C px
98 -5.793847 4 C px 39 -5.455233 2 C s
97 -5.364009 4 C s 184 4.893235 7 C s
68 4.402542 3 C s 70 -4.107214 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360252D+00
MO Center= -7.3D-01, 1.3D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.783858 7 C dyz 162 1.728080 6 C pz
358 1.661364 11 C dyz 385 1.580863 12 C dxz
144 -1.399864 5 C dyz 113 1.357742 4 C dxz
327 -1.180568 10 C dxz 158 -1.053952 6 C pz
267 1.051296 8 Br fxyz 191 -0.984657 7 C pz
Vector 241 Occ=0.000000D+00 E= 1.372234D+00
MO Center= -4.3D-01, 3.1D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 28.037456 6 C s 97 16.024594 4 C s
126 -14.295171 5 C s 369 -13.775935 12 C s
311 -13.000366 10 C s 186 -11.920977 7 C py
68 -8.267948 3 C s 283 -8.273560 9 C px
315 7.373464 10 C s 185 6.001730 7 C px
Vector 242 Occ=0.000000D+00 E= 1.377950D+00
MO Center= -5.8D-01, 5.1D-01, -4.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.729285 3 C s 39 19.799111 2 C s
126 -19.303937 5 C s 155 17.438220 6 C s
340 -12.604795 11 C s 371 -11.948599 12 C py
156 11.552097 6 C px 40 11.159166 2 C px
97 10.903859 4 C s 311 8.264079 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389998D+00
MO Center= -4.8D-01, 9.7D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.067458 10 C s 312 7.455223 10 C px
342 -6.791782 11 C py 340 -6.674817 11 C s
283 6.624100 9 C px 128 6.125697 5 C py
184 -5.816891 7 C s 69 -5.716968 3 C px
98 -5.531671 4 C px 282 -5.127909 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396811D+00
MO Center= -8.9D-01, -2.7D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.434705 4 C s 68 -14.099487 3 C s
126 -8.681837 5 C s 282 6.735908 9 C s
40 5.539826 2 C px 39 5.499703 2 C s
99 -5.446083 4 C py 371 -4.800831 12 C py
70 4.222858 3 C py 127 4.064848 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404343D+00
MO Center= -1.4D-01, -6.0D-01, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.392092 12 C px 342 14.772325 11 C py
312 -12.885425 10 C px 283 -11.443972 9 C px
126 10.643600 5 C s 155 -9.351487 6 C s
186 -8.232507 7 C py 156 8.060416 6 C px
157 -7.213833 6 C py 189 -7.229417 7 C px
Vector 246 Occ=0.000000D+00 E= 1.426086D+00
MO Center= -9.5D-01, 4.8D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.763949 6 C s 184 -16.770610 7 C s
369 -11.206056 12 C s 126 8.606380 5 C s
39 -8.307820 2 C s 185 7.874520 7 C px
157 -7.528649 6 C py 340 -7.240759 11 C s
311 6.486488 10 C s 98 -5.981052 4 C px
Vector 247 Occ=0.000000D+00 E= 1.437003D+00
MO Center= -7.7D-01, -1.2D-02, -5.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.380899 8 Br fxxz 200 2.252612 7 C dxz
356 -1.838095 11 C dxz 387 -1.674057 12 C dyz
86 1.255558 3 C dyz 300 1.094153 9 C dyz
42 1.062472 2 C pz 55 1.019663 2 C dxz
219 0.992679 8 Br pz 115 -0.958355 4 C dyz
Vector 248 Occ=0.000000D+00 E= 1.450967D+00
MO Center= -1.1D+00, 8.9D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.048715 4 C s 282 -8.667416 9 C s
40 -6.741664 2 C px 369 6.104168 12 C s
10 -5.649786 1 O s 370 5.535987 12 C px
340 5.283630 11 C s 14 -4.153579 1 O s
155 -4.068502 6 C s 312 4.087238 10 C px
Vector 249 Occ=0.000000D+00 E= 1.456035D+00
MO Center= -1.7D+00, 5.2D-01, -8.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.487148 3 C s 340 -9.820760 11 C s
39 -7.896036 2 C s 155 6.919633 6 C s
184 -4.511309 7 C s 189 3.653992 7 C px
14 3.596296 1 O s 313 3.508726 10 C py
287 -3.302887 9 C px 371 -3.279305 12 C py
Vector 250 Occ=0.000000D+00 E= 1.469398D+00
MO Center= -2.0D+00, 3.0D-01, -9.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.946409 12 C s 39 17.450870 2 C s
371 -12.283762 12 C py 184 10.189256 7 C s
41 -8.483549 2 C py 157 7.051546 6 C py
40 6.850521 2 C px 68 -6.610443 3 C s
282 -4.855066 9 C s 69 -4.562318 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479471D+00
MO Center= -8.7D-01, 3.8D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.950075 5 C py 282 -10.673177 9 C s
157 10.602656 6 C py 371 -10.197660 12 C py
41 -9.865908 2 C py 156 9.759979 6 C px
184 9.449240 7 C s 370 8.276378 12 C px
340 8.068957 11 C s 99 6.876008 4 C py
Vector 252 Occ=0.000000D+00 E= 1.482999D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.972373 3 C s 39 -23.035373 2 C s
184 -12.114668 7 C s 97 -11.617788 4 C s
40 -10.790583 2 C px 10 -8.472661 1 O s
282 8.066874 9 C s 70 -6.820684 3 C py
371 6.773306 12 C py 369 6.598510 12 C s
Vector 253 Occ=0.000000D+00 E= 1.492706D+00
MO Center= -8.0D-01, 5.5D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.327829 4 C dyz 300 1.982234 9 C dyz
86 -1.962742 3 C dyz 329 -1.653971 10 C dyz
202 1.390688 7 C dyz 57 -1.372716 2 C dyz
358 -1.338836 11 C dyz 142 -1.329160 5 C dxz
144 1.312328 5 C dyz 104 0.999285 4 C pz
Vector 254 Occ=0.000000D+00 E= 1.495211D+00
MO Center= -8.1D-01, 2.1D-02, -5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.959348 10 C dyz 356 -1.955921 11 C dxz
142 -1.777641 5 C dxz 113 1.730841 4 C dxz
162 1.735605 6 C pz 376 -1.702047 12 C pz
84 1.456348 3 C dxz 300 -1.428399 9 C dyz
327 1.432569 10 C dxz 115 1.258973 4 C dyz
Vector 255 Occ=0.000000D+00 E= 1.500347D+00
MO Center= -6.4D-01, -1.0D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.619721 7 C s 282 -13.876531 9 C s
157 -9.496431 6 C py 369 -9.254805 12 C s
39 7.416398 2 C s 186 -6.974157 7 C py
284 -6.032417 9 C py 371 6.025728 12 C py
128 -5.937033 5 C py 311 4.950625 10 C s
Vector 256 Occ=0.000000D+00 E= 1.507747D+00
MO Center= -8.7D-01, 2.0D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.216091 6 C s 370 -8.594111 12 C px
282 7.896494 9 C s 340 -6.320412 11 C s
371 -6.080129 12 C py 156 -4.789034 6 C px
342 -4.325353 11 C py 68 4.204361 3 C s
157 4.034619 6 C py 41 3.445428 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534983D+00
MO Center= -4.6D-01, 1.7D+00, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.017641 12 C px 156 18.069529 6 C px
184 -14.183950 7 C s 128 12.284086 5 C py
97 -11.867332 4 C s 41 -11.612891 2 C py
340 10.706111 11 C s 369 -9.520579 12 C s
68 9.265707 3 C s 315 -8.397774 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549075D+00
MO Center= -1.3D+00, -9.7D-01, -7.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.785158 6 C s 369 -28.660089 12 C s
39 16.562236 2 C s 370 -14.715393 12 C px
126 -12.792981 5 C s 101 12.295685 4 C s
68 -11.407786 3 C s 156 -11.449923 6 C px
97 11.271671 4 C s 315 -11.250554 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558161D+00
MO Center= -4.4D-01, 1.7D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.136399 6 C px 370 22.726255 12 C px
369 16.454127 12 C s 186 -13.326361 7 C py
342 12.248318 11 C py 126 -10.650837 5 C s
155 -9.819097 6 C s 311 8.686057 10 C s
371 8.286894 12 C py 97 7.225159 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567939D+00
MO Center= -9.0D-01, 5.1D-02, -5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.999704 6 C s 369 -40.361988 12 C s
184 -31.655181 7 C s 282 25.212827 9 C s
39 24.878650 2 C s 311 -24.058798 10 C s
340 23.961283 11 C s 126 -22.437191 5 C s
68 -21.870682 3 C s 97 19.412052 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653337D+00
MO Center= -9.9D-01, 7.9D-01, -5.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.420780 10 C s 282 -7.574340 9 C s
369 6.925698 12 C s 340 -5.881564 11 C s
131 4.658375 5 C px 186 -4.560947 7 C py
74 -4.457452 3 C py 341 -4.175788 11 C px
156 3.979811 6 C px 155 -3.842795 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655781D+00
MO Center= -4.9D-01, 2.4D-01, -4.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.248722 6 C dyz 200 -2.285676 7 C dxz
387 -2.150069 12 C dyz 265 1.976318 8 Br fxxz
142 1.729523 5 C dxz 144 1.500832 5 C dyz
298 1.471284 9 C dxz 356 -1.448065 11 C dxz
113 -1.272056 4 C dxz 327 1.225798 10 C dxz
Vector 263 Occ=0.000000D+00 E= 1.672111D+00
MO Center= -7.3D-01, 6.7D-01, -4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.274201 11 C s 369 -7.021591 12 C s
126 -5.780586 5 C s 97 5.626739 4 C s
155 5.248591 6 C s 311 -5.253897 10 C s
161 4.445991 6 C py 103 4.085915 4 C py
342 3.774707 11 C py 371 3.773272 12 C py
Vector 264 Occ=0.000000D+00 E= 1.680973D+00
MO Center= -1.3D+00, 4.4D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.711404 4 C s 340 7.341971 11 C s
39 6.116115 2 C s 370 5.637153 12 C px
155 -5.383161 6 C s 185 -4.969125 7 C px
126 -4.920123 5 C s 157 4.351120 6 C py
156 4.180103 6 C px 68 -4.045794 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712837D+00
MO Center= -5.1D-01, -2.6D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.361503 12 C s 39 -5.893012 2 C s
126 -5.498803 5 C s 157 3.555444 6 C py
185 -3.560789 7 C px 287 -3.472395 9 C px
315 -3.484614 10 C s 41 3.303702 2 C py
430 3.256806 17 H s 282 -2.907892 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718472D+00
MO Center= -1.1D+00, 1.5D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.244600 6 C dxz 385 2.821333 12 C dxz
202 -2.671690 7 C dyz 358 2.086861 11 C dyz
298 -1.596873 9 C dxz 327 -1.545169 10 C dxz
144 1.437432 5 C dyz 300 -1.318744 9 C dyz
329 1.182040 10 C dyz 267 -1.155180 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740088D+00
MO Center= -1.2D+00, 7.0D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.588983 6 C s 184 -7.848059 7 C s
311 -7.795026 10 C s 126 -7.048120 5 C s
340 6.646680 11 C s 369 -6.290178 12 C s
97 6.098566 4 C s 209 5.916823 8 Br s
68 -4.815602 3 C s 282 4.811830 9 C s
Vector 268 Occ=0.000000D+00 E= 1.759908D+00
MO Center= 1.6D-01, -1.2D-01, -1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.335305 5 C s 157 -9.270610 6 C py
186 -8.321998 7 C py 189 7.354743 7 C px
97 -6.931835 4 C s 39 -6.616905 2 C s
369 6.646835 12 C s 210 -6.071741 8 Br s
209 -5.957712 8 Br s 371 5.938859 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865408D+00
MO Center= -1.7D+00, 5.8D-01, -7.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.519738 12 C py 156 6.086379 6 C px
186 -5.891212 7 C py 68 5.858121 3 C s
40 -5.624247 2 C px 340 5.622027 11 C s
370 4.785948 12 C px 39 -4.538778 2 C s
369 4.463719 12 C s 157 -4.024331 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904704D+00
MO Center= -2.5D+00, 1.4D+00, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.493172 2 C dyz 385 -1.952745 12 C dxz
28 -1.718889 1 O dyz 84 1.621444 3 C dxz
171 -1.618426 6 C dxz 144 -1.511113 5 C dyz
113 1.328628 4 C dxz 387 1.181500 12 C dyz
86 1.098572 3 C dyz 173 -0.885882 6 C dyz
Vector 271 Occ=0.000000D+00 E= 1.916204D+00
MO Center= 2.4D-01, 1.3D+00, -5.5D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.654291 8 Br s 241 -8.320537 8 Br dxx
210 7.110845 8 Br s 208 -6.988140 8 Br s
126 6.427574 5 C s 246 -6.317892 8 Br dzz
244 -5.933769 8 Br dyy 157 -4.027066 6 C py
247 -3.921347 8 Br dxx 250 -3.657221 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930391D+00
MO Center= 4.2D-01, -5.6D-01, -1.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.113786 8 Br s 126 -11.045237 5 C s
68 -9.600922 3 C s 282 -9.518146 9 C s
155 9.148677 6 C s 97 8.945403 4 C s
371 -8.624249 12 C py 157 8.410629 6 C py
340 -8.088879 11 C s 39 8.029653 2 C s
Vector 273 Occ=0.000000D+00 E= 1.943007D+00
MO Center= -4.2D-01, -1.7D+00, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.307547 8 Br s 210 11.361967 8 Br s
241 -9.792658 8 Br dxx 208 -9.032116 8 Br s
282 8.310034 9 C s 244 -8.227456 8 Br dyy
246 -8.218895 8 Br dzz 189 -5.329463 7 C px
247 -4.956327 8 Br dxx 312 -4.969850 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970294D+00
MO Center= 7.8D-01, -1.4D-01, 3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.157805 8 Br s 210 15.343784 8 Br s
208 -13.961075 8 Br s 241 -13.908930 8 Br dxx
244 -12.971643 8 Br dyy 246 -12.402806 8 Br dzz
156 -9.431340 6 C px 282 8.608504 9 C s
252 -7.560785 8 Br dzz 340 7.546607 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990441D+00
MO Center= 2.2D+00, -8.2D-01, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -2.477316 8 Br dyz 239 2.437731 8 Br dyz
257 -2.359593 8 Br fxyz 267 1.703919 8 Br fxyz
251 1.099821 8 Br dyz 233 -0.705161 8 Br dyz
162 0.648958 6 C pz 97 0.582793 4 C s
133 -0.561566 5 C pz 126 -0.503027 5 C s
Vector 276 Occ=0.000000D+00 E= 1.991148D+00
MO Center= -2.7D-01, 1.8D+00, -2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.190666 4 C s 126 -9.866182 5 C s
68 -9.580659 3 C s 157 7.266673 6 C py
39 6.174638 2 C s 69 -5.942496 3 C px
112 -5.625529 4 C dxy 371 -5.424888 12 C py
83 -5.036036 3 C dxy 127 4.951998 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014583D+00
MO Center= -1.8D+00, 9.4D-01, -7.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.533415 2 C dxz 26 1.813020 1 O dxz
257 -1.723440 8 Br fxyz 387 -1.435234 12 C dyz
267 1.272726 8 Br fxyz 311 -1.267204 10 C s
340 1.192447 11 C s 86 1.182084 3 C dyz
209 -1.080790 8 Br s 162 -1.021128 6 C pz
Vector 278 Occ=0.000000D+00 E= 2.016749D+00
MO Center= -8.9D-01, -1.5D+00, -6.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.178772 10 C s 340 -11.245376 11 C s
209 11.142098 8 Br s 282 -9.366449 9 C s
184 6.570421 7 C s 369 6.408137 12 C s
157 5.483197 6 C py 283 5.436428 9 C px
185 -5.390755 7 C px 371 -5.414605 12 C py
Vector 279 Occ=0.000000D+00 E= 2.038261D+00
MO Center= 2.4D+00, -8.9D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.247355 8 Br fyyz 270 -2.151632 8 Br fyyz
262 -1.191117 8 Br fzzz 257 0.978225 8 Br fxyz
272 0.896991 8 Br fzzz 267 -0.620032 8 Br fxyz
255 0.493400 8 Br fxxz 265 -0.473092 8 Br fxxz
144 -0.391084 5 C dyz 385 -0.390072 12 C dxz
Vector 280 Occ=0.000000D+00 E= 2.065193D+00
MO Center= 2.7D-01, 7.0D-02, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.439284 8 Br s 210 4.466425 8 Br s
241 -3.729913 8 Br dxx 246 -3.684411 8 Br dzz
370 -3.690564 12 C px 340 -3.570354 11 C s
208 -3.491562 8 Br s 315 3.425230 10 C s
188 -3.174552 7 C s 244 -2.483913 8 Br dyy
Vector 281 Occ=0.000000D+00 E= 2.068582D+00
MO Center= 1.9D+00, -6.0D-01, 3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.148033 8 Br fxyz 267 -2.894483 8 Br fxyz
243 -1.631702 8 Br dxz 219 1.456149 8 Br pz
255 -1.390090 8 Br fxxz 237 1.335174 8 Br dxz
162 -1.071166 6 C pz 55 0.887063 2 C dxz
191 0.890838 7 C pz 245 -0.861080 8 Br dyz
Vector 282 Occ=0.000000D+00 E= 2.074886D+00
MO Center= 2.0D+00, -9.4D-01, 4.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.668813 8 Br pz 243 -2.622491 8 Br dxz
255 -2.243197 8 Br fxxz 257 -2.180997 8 Br fxyz
237 2.164377 8 Br dxz 216 1.530635 8 Br pz
270 -1.486392 8 Br fyyz 267 1.439560 8 Br fxyz
265 1.115053 8 Br fxxz 191 1.038425 7 C pz
Vector 283 Occ=0.000000D+00 E= 2.084079D+00
MO Center= 1.5D+00, -9.4D-01, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.927717 8 Br s 210 6.854070 8 Br s
244 -6.299128 8 Br dyy 208 -6.002545 8 Br s
282 5.894187 9 C s 184 -5.205186 7 C s
241 -5.046423 8 Br dxx 246 -4.914107 8 Br dzz
311 -4.877683 10 C s 340 4.318232 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107269D+00
MO Center= 7.6D-01, -3.1D-01, 9.4D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.906545 8 Br s 210 12.218581 8 Br s
369 -10.473779 12 C s 246 -9.725115 8 Br dzz
208 -9.544698 8 Br s 244 -8.499877 8 Br dyy
156 -8.241471 6 C px 241 -7.193007 8 Br dxx
370 -6.302659 12 C px 250 -5.588407 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.116007D+00
MO Center= 2.4D+00, -8.7D-01, 5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.911026 8 Br fxxz 265 -2.464687 8 Br fxxz
243 -1.657364 8 Br dxz 260 -1.417375 8 Br fyyz
249 1.348771 8 Br dxz 237 1.217849 8 Br dxz
219 1.154213 8 Br pz 376 -1.041146 12 C pz
262 -0.990944 8 Br fzzz 173 0.912668 6 C dyz
Vector 286 Occ=0.000000D+00 E= 2.125058D+00
MO Center= 1.4D+00, -7.1D-02, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.420001 7 C px 155 4.499249 6 C s
169 3.035252 6 C dxx 141 2.783108 5 C dxy
383 -2.774054 12 C dxx 209 2.627179 8 Br s
157 -2.555775 6 C py 186 -2.477350 7 C py
315 -2.413242 10 C s 184 -2.368972 7 C s
Vector 287 Occ=0.000000D+00 E= 2.146482D+00
MO Center= 9.6D-01, -4.4D-01, 6.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.083105 8 Br s 155 6.960623 6 C s
186 -6.754680 7 C py 184 -6.533286 7 C s
218 5.323450 8 Br py 157 -5.156948 6 C py
210 4.901482 8 Br s 156 3.490917 6 C px
283 -3.424315 9 C px 93 -3.358070 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180556D+00
MO Center= -5.2D-01, 1.4D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.549621 12 C dyy 97 -4.201684 4 C s
40 -3.958545 2 C px 68 3.952539 3 C s
282 -3.650349 9 C s 126 3.582276 5 C s
430 -3.297341 17 H s 297 -3.173782 9 C dxy
209 3.095005 8 Br s 315 -3.032917 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217812D+00
MO Center= 1.4D+00, -1.5D-01, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.352389 8 Br s 155 -9.055423 6 C s
186 7.534598 7 C py 340 6.526621 11 C s
282 6.119793 9 C s 218 -5.923984 8 Br py
210 5.586935 8 Br s 189 -5.186973 7 C px
156 -4.254099 6 C px 311 -3.578401 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249483D+00
MO Center= -7.8D-01, 6.4D-01, -4.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.484093 8 Br s 140 8.056789 5 C dxx
420 -7.128635 16 H s 122 6.422718 5 C s
114 -5.748167 4 C dyy 410 5.263995 15 H s
93 -5.031454 4 C s 210 4.724064 8 Br s
126 -4.442037 5 C s 172 -4.416706 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254964D+00
MO Center= 1.0D+00, -1.5D-01, 1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.741159 8 Br s 210 7.426921 8 Br s
155 -6.541879 6 C s 244 -5.020949 8 Br dyy
208 -4.933655 8 Br s 400 -4.788307 14 H s
223 -4.760079 8 Br px 246 -4.678496 8 Br dzz
268 4.255969 8 Br fxzz 241 -4.088601 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.295216D+00
MO Center= -4.2D-01, -1.8D-01, -3.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.582477 10 C dyy 440 -7.544114 18 H s
209 7.476951 8 Br s 307 7.159407 10 C s
354 -6.525051 11 C dxx 410 -5.597355 15 H s
450 5.545161 19 H s 336 -5.321217 11 C s
400 5.336533 14 H s 114 5.048037 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339277D+00
MO Center= 2.5D+00, -9.2D-01, 5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.587058 8 Br pz 216 15.228986 8 Br pz
222 -8.926093 8 Br pz 265 -8.666117 8 Br fxxz
270 -8.656456 8 Br fyyz 272 -8.657188 8 Br fzzz
255 -7.524849 8 Br fxxz 260 -7.490496 8 Br fyyz
262 -7.487400 8 Br fzzz 225 4.698479 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344942D+00
MO Center= -1.3D-01, -1.8D-01, -2.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.298809 8 Br s 210 10.450611 8 Br s
184 -8.812913 7 C s 223 -6.520183 8 Br px
450 -6.163601 19 H s 39 -6.129354 2 C s
217 -5.945282 8 Br px 354 5.906087 11 C dxx
189 -5.576840 7 C px 384 5.055103 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368214D+00
MO Center= -1.6D+00, 6.0D-01, -7.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.296253 1 O s 184 -7.009861 7 C s
390 -6.918641 13 H s 155 6.827503 6 C s
218 5.861528 8 Br py 140 5.228917 5 C dxx
420 -5.240070 16 H s 12 4.581728 1 O py
410 4.434361 15 H s 170 4.407676 6 C dxy
Vector 296 Occ=0.000000D+00 E= 2.407381D+00
MO Center= -2.0D-01, 2.2D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.012356 8 Br s 10 -7.063567 1 O s
184 -7.088008 7 C s 210 6.205632 8 Br s
218 5.907951 8 Br py 223 -5.071844 8 Br px
217 -4.179403 8 Br px 390 3.788304 13 H s
384 3.703364 12 C dxy 254 -3.590573 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438281D+00
MO Center= -2.2D+00, 7.7D-01, -9.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.501790 8 Br s 10 -10.414102 1 O s
39 -8.037980 2 C s 53 7.716847 2 C dxx
354 7.684488 11 C dxx 369 7.066198 12 C s
450 -6.951917 19 H s 440 6.875521 18 H s
68 6.825967 3 C s 311 6.261248 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484468D+00
MO Center= 1.0D-01, 4.7D-01, -1.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.223304 5 C s 97 -9.175730 4 C s
282 -7.971981 9 C s 140 -7.835453 5 C dxx
410 -7.579998 15 H s 209 7.363328 8 Br s
420 7.351667 16 H s 112 6.736322 4 C dxy
114 6.196904 4 C dyy 186 -5.782854 7 C py
Vector 299 Occ=0.000000D+00 E= 2.495944D+00
MO Center= 4.7D-01, -1.3D-01, -8.5D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.477780 8 Br s 210 8.915703 8 Br s
185 -7.901129 7 C px 246 -5.792192 8 Br dzz
244 -5.691969 8 Br dyy 184 -5.645251 7 C s
217 -5.587961 8 Br px 208 -5.329257 8 Br s
170 5.297269 6 C dxy 189 -5.025798 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541444D+00
MO Center= 1.1D+00, -4.8D-01, 9.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.870028 8 Br py 215 11.951505 8 Br py
264 -7.878446 8 Br fxxy 184 7.266257 7 C s
221 -7.093531 8 Br py 269 -7.079090 8 Br fyyy
271 -6.998668 8 Br fyzz 311 7.020561 10 C s
210 -6.686117 8 Br s 209 -6.646620 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562533D+00
MO Center= -1.5D+00, 9.9D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.727953 8 Br py 68 8.583865 3 C s
97 -8.342877 4 C s 215 7.282972 8 Br py
189 6.536549 7 C px 83 6.031216 3 C dxy
209 -5.946506 8 Br s 54 5.636693 2 C dxy
112 5.642665 4 C dxy 160 -5.641132 6 C px
Vector 302 Occ=0.000000D+00 E= 2.613095D+00
MO Center= -3.1D-01, 7.1D-02, -3.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.669705 8 Br s 217 9.355757 8 Br px
170 9.165467 6 C dxy 184 9.206189 7 C s
209 -8.977112 8 Br s 384 8.926172 12 C dxy
189 7.211074 7 C px 223 6.283383 8 Br px
155 -5.385340 6 C s 214 5.411618 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.632174D+00
MO Center= -7.9D-01, 6.4D-01, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.395245 8 Br pz 216 1.381780 8 Br pz
265 -1.034392 8 Br fxxz 272 -0.902871 8 Br fzzz
270 -0.896796 8 Br fyyz 222 -0.856203 8 Br pz
225 0.717902 8 Br pz 255 -0.657142 8 Br fxxz
262 -0.644437 8 Br fzzz 154 0.637606 6 C pz
Vector 304 Occ=0.000000D+00 E= 2.649376D+00
MO Center= -8.2D-01, -1.7D-02, -5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.602714 7 C pz 310 0.591571 10 C pz
219 0.565363 8 Br pz 281 0.556879 9 C pz
38 -0.542389 2 C pz 306 -0.521034 10 C pz
96 -0.506292 4 C pz 179 -0.507045 7 C pz
191 0.506689 7 C pz 339 0.501569 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778905D+00
MO Center= -1.8D+00, 8.5D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.931467 8 Br px 209 10.905489 8 Br s
214 6.841826 8 Br px 189 5.268879 7 C px
263 -4.260455 8 Br fxxx 210 -4.135481 8 Br s
266 -4.145361 8 Br fxyy 268 -4.155259 8 Br fxzz
220 -4.029159 8 Br px 39 3.959925 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791668D+00
MO Center= -1.6D+00, 4.0D-01, -8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.009971 12 C pz 217 0.949525 8 Br px
67 0.922615 3 C pz 209 0.909168 8 Br s
339 -0.864802 11 C pz 162 0.781859 6 C pz
63 -0.683956 3 C pz 335 0.646950 11 C pz
368 -0.606724 12 C pz 310 0.591323 10 C pz
Vector 307 Occ=0.000000D+00 E= 2.807482D+00
MO Center= -6.8D-01, -4.0D-01, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.907661 7 C pz 310 -0.904756 10 C pz
209 0.829855 8 Br s 217 0.785554 8 Br px
96 -0.765470 4 C pz 306 0.671233 10 C pz
179 -0.664445 7 C pz 339 -0.651875 11 C pz
298 -0.564800 9 C dxz 92 0.560220 4 C pz
Vector 308 Occ=0.000000D+00 E= 2.813925D+00
MO Center= 2.9D-01, 2.6D-03, -9.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.313118 8 Br s 217 17.612057 8 Br px
214 10.088181 8 Br px 208 -6.676674 8 Br s
263 -6.524939 8 Br fxxx 282 6.344705 9 C s
241 -6.294318 8 Br dxx 268 -6.196543 8 Br fxzz
246 -6.002834 8 Br dzz 220 -5.913197 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.819051D+00
MO Center= -4.3D-01, 1.5D+00, -3.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.323342 8 Br s 217 1.106628 8 Br px
125 0.999359 5 C pz 38 -0.835163 2 C pz
376 -0.781344 12 C pz 96 0.744758 4 C pz
121 -0.746791 5 C pz 214 0.633809 8 Br px
34 0.599259 2 C pz 183 0.559321 7 C pz
Vector 310 Occ=0.000000D+00 E= 2.838403D+00
MO Center= -8.4D-01, -5.8D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.100041 9 C pz 162 -0.824485 6 C pz
277 -0.784385 9 C pz 376 0.773314 12 C pz
368 0.766417 12 C pz 267 0.659939 8 Br fxyz
202 0.573504 7 C dyz 364 -0.541003 12 C pz
154 -0.531907 6 C pz 96 0.520105 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841774D+00
MO Center= -7.9D-01, 7.5D-01, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.880855 5 C pz 67 -0.696139 3 C pz
310 0.686234 10 C pz 121 -0.626352 5 C pz
96 -0.582394 4 C pz 339 -0.555483 11 C pz
38 0.552286 2 C pz 63 0.502459 3 C pz
306 -0.490142 10 C pz 46 0.484730 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895323D+00
MO Center= -6.6D-01, 1.8D+00, -3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.860827 12 C s 156 6.246898 6 C px
370 5.679561 12 C px 217 -5.421993 8 Br px
40 -4.639962 2 C px 155 -4.512645 6 C s
410 4.210124 15 H s 10 -4.133928 1 O s
68 3.911613 3 C s 189 -3.292857 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917279D+00
MO Center= -1.0D+00, -1.1D+00, -6.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.035189 8 Br s 155 -8.634843 6 C s
185 -6.347658 7 C px 39 6.236447 2 C s
217 5.206308 8 Br px 440 -4.976616 18 H s
157 4.656152 6 C py 184 4.575965 7 C s
370 4.050865 12 C px 208 -3.915846 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925402D+00
MO Center= -8.9D-01, 3.0D-01, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.030913 6 C pz 154 0.981490 6 C pz
38 -0.786891 2 C pz 368 0.780002 12 C pz
150 -0.650716 6 C pz 202 -0.608055 7 C dyz
183 -0.605013 7 C pz 281 -0.585620 9 C pz
376 -0.583848 12 C pz 34 0.545042 2 C pz
Vector 315 Occ=0.000000D+00 E= 3.026328D+00
MO Center= -7.2D-01, -5.0D-02, -5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.147679 8 Br s 217 5.084718 8 Br px
184 4.088044 7 C s 156 -3.422706 6 C px
369 -3.266179 12 C s 370 -3.250909 12 C px
214 2.931300 8 Br px 430 -2.842582 17 H s
186 2.627545 7 C py 283 2.605725 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042617D+00
MO Center= -7.9D-01, 5.7D-01, -4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.629588 9 C s 68 4.370015 3 C s
420 -4.122528 16 H s 157 3.724014 6 C py
127 3.648973 5 C px 340 -3.493145 11 C s
126 -3.449853 5 C s 341 -3.426759 11 C px
371 -3.408516 12 C py 450 -3.307448 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049416D+00
MO Center= -9.2D-01, 3.1D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.726575 8 Br fxyz 191 0.718444 7 C pz
162 -0.647032 6 C pz 51 0.627699 2 C dyz
323 0.613782 10 C dyz 379 0.596204 12 C dxz
165 -0.529643 6 C dxz 350 0.514296 11 C dxz
138 0.507098 5 C dyz 202 0.500949 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065503D+00
MO Center= -1.0D+00, -9.9D-01, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.274062 8 Br s 184 4.773181 7 C s
217 3.948904 8 Br px 282 -3.636610 9 C s
214 2.235188 8 Br px 283 2.227418 9 C px
185 -2.168519 7 C px 341 2.073480 11 C px
430 -2.053762 17 H s 315 1.944018 10 C s
Vector 319 Occ=0.000000D+00 E= 3.079701D+00
MO Center= -3.7D-01, 1.7D+00, -2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.280032 8 Br s 39 -5.463526 2 C s
370 -4.848575 12 C px 155 4.635727 6 C s
217 3.889797 8 Br px 218 -3.782933 8 Br py
184 3.664258 7 C s 127 3.607451 5 C px
156 -3.380149 6 C px 208 -2.603404 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.082668D+00
MO Center= -9.0D-01, 4.8D-01, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.144022 6 C pz 209 1.072870 8 Br s
376 -1.063122 12 C pz 39 -0.835074 2 C s
370 -0.714459 12 C px 267 0.644475 8 Br fxyz
155 0.636134 6 C s 191 -0.635872 7 C pz
49 0.628583 2 C dxz 184 0.577949 7 C s
Vector 321 Occ=0.000000D+00 E= 3.135075D+00
MO Center= -7.7D-01, 1.0D+00, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.121927 6 C pz 368 -0.969823 12 C pz
162 0.894699 6 C pz 158 -0.880538 6 C pz
376 -0.860944 12 C pz 372 0.803271 12 C pz
96 0.757829 4 C pz 67 -0.734691 3 C pz
150 -0.703528 6 C pz 115 -0.648660 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152084D+00
MO Center= -8.2D-01, -2.5D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.962073 7 C pz 339 -0.898745 11 C pz
387 -0.794123 12 C dyz 310 0.786844 10 C pz
329 0.755136 10 C dyz 173 0.737689 6 C dyz
356 -0.727545 11 C dxz 300 -0.689626 9 C dyz
281 -0.683578 9 C pz 38 0.678161 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207069D+00
MO Center= -1.7D+00, 9.2D-01, -8.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.100050 1 O s 68 -3.441344 3 C s
39 3.394026 2 C s 14 -3.018059 1 O s
156 2.831200 6 C px 40 2.339322 2 C px
155 2.272650 6 C s 186 -2.165811 7 C py
27 -1.860093 1 O dyy 29 -1.792511 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.209826D+00
MO Center= -9.4D-01, 2.5D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.813760 10 C dyz 107 -0.671936 4 C dxz
78 0.632823 3 C dxz 138 -0.634221 5 C dyz
294 0.582354 9 C dyz 329 -0.519704 10 C dyz
51 -0.513927 2 C dyz 358 0.481778 11 C dyz
350 0.453300 11 C dxz 202 0.448540 7 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215739D+00
MO Center= -8.0D-01, 2.4D-02, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.840425 10 C dxz 292 0.790953 9 C dxz
109 0.663288 4 C dyz 352 -0.599587 11 C dyz
327 0.536448 10 C dxz 298 -0.533450 9 C dxz
80 0.506182 3 C dyz 196 -0.506685 7 C dyz
368 0.484928 12 C pz 57 0.394092 2 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226078D+00
MO Center= -1.0D+00, 1.5D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.469304 7 C s 155 -4.354428 6 C s
340 4.100389 11 C s 68 4.021574 3 C s
282 3.866500 9 C s 186 3.332886 7 C py
10 -2.343995 1 O s 209 -2.349456 8 Br s
440 -2.285233 18 H s 40 -2.273628 2 C px
Vector 327 Occ=0.000000D+00 E= 3.256320D+00
MO Center= -9.8D-01, -9.0D-02, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.672955 6 C s 157 -4.537350 6 C py
185 3.900661 7 C px 370 -3.777644 12 C px
186 -3.532936 7 C py 184 -3.483001 7 C s
209 -3.467029 8 Br s 39 -3.297938 2 C s
371 2.558345 12 C py 41 2.431768 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297570D+00
MO Center= -8.7D-01, 1.8D+00, -4.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.926217 5 C dxz 86 0.905852 3 C dyz
80 -0.844368 3 C dyz 49 0.801460 2 C dxz
115 -0.719449 4 C dyz 142 -0.664717 5 C dxz
51 0.652976 2 C dyz 109 0.605111 4 C dyz
57 -0.481773 2 C dyz 55 -0.455895 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307466D+00
MO Center= -1.3D+00, 7.0D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.931644 1 O s 369 -5.703843 12 C s
155 5.483691 6 C s 370 -5.155998 12 C px
68 -5.031831 3 C s 156 -4.844561 6 C px
40 3.534320 2 C px 217 -3.398879 8 Br px
184 3.269501 7 C s 210 2.113531 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314864D+00
MO Center= -1.0D+00, -9.5D-02, -6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.445035 7 C s 126 6.113508 5 C s
39 -5.927576 2 C s 156 -5.383007 6 C px
369 -4.314543 12 C s 370 -4.130211 12 C px
340 -3.918610 11 C s 68 3.055225 3 C s
97 -2.899374 4 C s 10 -2.819404 1 O s
Vector 331 Occ=0.000000D+00 E= 3.317905D+00
MO Center= -7.7D-01, -9.8D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.911593 9 C dyz 300 -0.893325 9 C dyz
350 -0.811323 11 C dxz 356 0.749907 11 C dxz
196 -0.703062 7 C dyz 202 0.632083 7 C dyz
327 -0.602886 10 C dxz 321 0.598239 10 C dxz
165 -0.508409 6 C dxz 194 -0.456418 7 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336102D+00
MO Center= -1.6D+00, 2.8D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.207629 1 O s 282 -3.387789 9 C s
40 3.319918 2 C px 340 -3.258206 11 C s
370 -3.156469 12 C px 410 -2.932475 15 H s
97 2.574067 4 C s 384 -2.568504 12 C dxy
170 -2.296870 6 C dxy 156 -1.926033 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356163D+00
MO Center= -1.0D+00, 8.4D-03, -6.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.811523 11 C dyz 196 -0.673910 7 C dyz
292 0.649578 9 C dxz 49 -0.609542 2 C dxz
381 -0.597128 12 C dyz 51 0.590576 2 C dyz
329 0.569196 10 C dyz 358 -0.570049 11 C dyz
107 -0.564584 4 C dxz 138 -0.519218 5 C dyz
Vector 334 Occ=0.000000D+00 E= 3.360179D+00
MO Center= -8.3D-01, 8.5D-01, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.891447 4 C s 369 -5.151747 12 C s
10 4.640980 1 O s 156 -4.618168 6 C px
155 4.506709 6 C s 370 -3.501187 12 C px
69 -3.125380 3 C px 209 -3.094757 8 Br s
400 -3.073559 14 H s 40 2.937479 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371573D+00
MO Center= -5.8D-01, 9.6D-01, -4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.880058 6 C dyz 78 0.833836 3 C dxz
138 0.765486 5 C dyz 144 -0.596901 5 C dyz
187 0.596658 7 C pz 84 -0.589588 3 C dxz
165 -0.538471 6 C dxz 194 -0.539504 7 C dxz
173 0.530241 6 C dyz 158 -0.523281 6 C pz
Vector 336 Occ=0.000000D+00 E= 3.378631D+00
MO Center= -8.2D-01, -9.9D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.608771 10 C s 155 -6.755966 6 C s
282 -6.208474 9 C s 430 -4.017619 17 H s
217 -3.986484 8 Br px 126 3.780079 5 C s
450 -3.673644 19 H s 283 3.343774 9 C px
369 3.340428 12 C s 185 -3.283221 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385250D+00
MO Center= -7.9D-01, 9.4D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.052967 6 C dxy 384 2.951907 12 C dxy
68 2.824410 3 C s 369 2.458378 12 C s
209 -2.433885 8 Br s 217 -2.307724 8 Br px
440 2.069099 18 H s 39 -1.976246 2 C s
103 -1.752790 4 C py 54 1.719530 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395527D+00
MO Center= -1.1D+00, 5.8D-01, -5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.361560 12 C s 155 5.821047 6 C s
68 -3.705309 3 C s 311 -3.624299 10 C s
282 -3.571652 9 C s 186 -3.344492 7 C py
39 3.250404 2 C s 97 -2.989018 4 C s
156 2.911460 6 C px 209 2.149438 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408729D+00
MO Center= -1.1D+00, 5.5D-01, -5.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.489829 12 C s 39 -4.853609 2 C s
340 -4.736259 11 C s 282 -3.853595 9 C s
155 3.438692 6 C s 40 -3.271176 2 C px
341 -3.229456 11 C px 97 -2.767634 4 C s
440 2.515389 18 H s 10 -2.376193 1 O s
Vector 340 Occ=0.000000D+00 E= 3.440712D+00
MO Center= -3.0D-01, 5.7D-01, -3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.420217 7 C s 282 -3.983260 9 C s
284 -2.811220 9 C py 39 -2.778161 2 C s
185 -2.708366 7 C px 370 -2.607468 12 C px
156 -2.566625 6 C px 209 2.408505 8 Br s
311 2.312900 10 C s 430 -2.323462 17 H s
Vector 341 Occ=0.000000D+00 E= 3.459787D+00
MO Center= -1.3D+00, 5.7D-01, -6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.875860 6 C pz 372 -0.794605 12 C pz
51 0.787303 2 C dyz 107 -0.773657 4 C dxz
55 0.766034 2 C dxz 352 -0.739961 11 C dyz
292 -0.735044 9 C dxz 49 -0.722916 2 C dxz
376 0.716729 12 C pz 162 -0.686290 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472732D+00
MO Center= -6.7D-01, -2.5D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.637218 10 C s 282 -6.105970 9 C s
217 4.666631 8 Br px 369 4.663601 12 C s
155 -4.367688 6 C s 340 -3.933715 11 C s
126 3.509811 5 C s 39 -3.278033 2 C s
313 2.803158 10 C py 214 2.598390 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492461D+00
MO Center= -4.7D-01, -2.8D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.765509 10 C dxz 294 0.759485 9 C dyz
187 0.752888 7 C pz 285 -0.709951 9 C pz
196 0.695832 7 C dyz 171 -0.681351 6 C dxz
300 -0.641248 9 C dyz 165 0.630210 6 C dxz
372 -0.612907 12 C pz 78 -0.572885 3 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497890D+00
MO Center= -8.5D-01, -9.9D-02, -5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.620827 3 C s 97 -5.855414 4 C s
340 5.670573 11 C s 40 -4.358018 2 C px
217 -4.150531 8 Br px 311 -3.973438 10 C s
39 -3.595976 2 C s 370 3.269555 12 C px
155 -3.219621 6 C s 70 -3.188107 3 C py
Vector 345 Occ=0.000000D+00 E= 3.510950D+00
MO Center= -6.3D-01, 4.7D-01, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.181220 11 C s 369 -6.814425 12 C s
311 -5.941289 10 C s 97 5.834152 4 C s
68 -5.597797 3 C s 126 -5.387936 5 C s
155 5.204444 6 C s 157 5.072867 6 C py
282 4.905902 9 C s 127 4.284665 5 C px
Vector 346 Occ=0.000000D+00 E= 3.530120D+00
MO Center= -1.3D+00, 6.6D-01, -6.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.713494 5 C s 371 -5.690063 12 C py
97 -4.000060 4 C s 10 3.506887 1 O s
40 3.493601 2 C px 99 3.326970 4 C py
156 -3.341675 6 C px 282 3.054033 9 C s
284 2.962380 9 C py 185 2.933659 7 C px
Vector 347 Occ=0.000000D+00 E= 3.530605D+00
MO Center= -9.1D-01, 5.7D-01, -5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.213862 5 C s 371 -1.867999 12 C py
97 -1.383545 4 C s 10 1.143101 1 O s
40 1.133212 2 C px 99 1.128177 4 C py
156 -1.073060 6 C px 185 0.944831 7 C px
284 0.945280 9 C py 282 0.915400 9 C s
Vector 348 Occ=0.000000D+00 E= 3.547785D+00
MO Center= -8.2D-01, 2.8D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.337290 10 C s 369 10.256273 12 C s
97 -9.743007 4 C s 68 9.673089 3 C s
155 -9.141928 6 C s 282 -9.051715 9 C s
340 -6.461246 11 C s 370 6.297246 12 C px
156 5.997776 6 C px 184 5.180034 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568637D+00
MO Center= -8.8D-01, 1.7D-01, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.984793 9 C dxz 84 0.901729 3 C dxz
113 0.862704 4 C dxz 292 0.850116 9 C dxz
327 -0.844740 10 C dxz 78 -0.755934 3 C dxz
381 0.752001 12 C dyz 107 -0.729107 4 C dxz
387 -0.726295 12 C dyz 321 0.685913 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580787D+00
MO Center= -8.7D-01, 1.1D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.383001 11 C s 97 -3.818304 4 C s
184 -3.655840 7 C s 311 -2.805973 10 C s
217 -2.671594 8 Br px 127 -2.591358 5 C px
39 -2.575876 2 C s 99 2.208665 4 C py
371 2.173971 12 C py 126 2.108619 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589271D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.020684 6 C dxz 57 0.968449 2 C dyz
165 -0.869035 6 C dxz 144 0.827185 5 C dyz
51 -0.759777 2 C dyz 86 0.721565 3 C dyz
55 0.717017 2 C dxz 138 -0.710504 5 C dyz
142 -0.687781 5 C dxz 49 -0.651419 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599315D+00
MO Center= -7.6D-01, 4.2D-01, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.156271 12 C dxz 162 1.013699 6 C pz
376 -0.932862 12 C pz 379 -0.915711 12 C dxz
171 0.775259 6 C dxz 115 -0.693642 4 C dyz
113 0.683106 4 C dxz 107 -0.676832 4 C dxz
109 0.669888 4 C dyz 329 -0.661319 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616631D+00
MO Center= -8.9D-01, -5.6D-01, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.057425 7 C dyz 162 0.967721 6 C pz
196 -0.930478 7 C dyz 358 0.875123 11 C dyz
356 -0.843322 11 C dxz 385 0.818658 12 C dxz
352 -0.813028 11 C dyz 379 -0.692277 12 C dxz
376 -0.686376 12 C pz 329 0.665682 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622604D+00
MO Center= -7.6D-01, 1.9D-01, -4.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.875231 3 C s 39 -6.102057 2 C s
282 -5.905527 9 C s 369 5.319386 12 C s
156 4.954795 6 C px 184 4.711281 7 C s
155 -4.461711 6 C s 370 4.041440 12 C px
185 -3.063126 7 C px 340 2.967858 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632523D+00
MO Center= -1.0D+00, -2.3D-02, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.425308 5 C s 184 -4.363109 7 C s
97 -4.063521 4 C s 282 3.382094 9 C s
369 2.603539 12 C s 189 -2.537483 7 C px
127 -2.184307 5 C px 342 -2.170655 11 C py
160 1.993036 6 C px 10 1.957027 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657893D+00
MO Center= -1.0D+00, -5.0D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.286388 11 C dxz 387 1.267751 12 C dyz
381 -0.960315 12 C dyz 142 0.820454 5 C dxz
343 0.797244 11 C pz 329 -0.781012 10 C dyz
372 -0.744015 12 C pz 327 -0.724014 10 C dxz
173 0.710770 6 C dyz 350 -0.704109 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.672232D+00
MO Center= -7.3D-01, 5.5D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.932590 6 C s 369 -8.600475 12 C s
311 -7.500396 10 C s 97 7.236901 4 C s
282 6.155098 9 C s 126 -4.881651 5 C s
340 4.814547 11 C s 68 -4.538241 3 C s
370 -4.174800 12 C px 184 -4.121631 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691315D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.592573 2 C dxz 86 1.317545 3 C dyz
115 -1.237857 4 C dyz 142 1.149760 5 C dxz
158 1.141958 6 C pz 200 1.079247 7 C dxz
387 -1.020116 12 C dyz 372 -0.991445 12 C pz
42 0.974023 2 C pz 71 -0.960873 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717722D+00
MO Center= -9.8D-01, 6.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.176680 9 C dyz 200 1.084285 7 C dxz
329 -0.989027 10 C dyz 86 -0.898316 3 C dyz
115 0.885309 4 C dyz 144 0.871940 5 C dyz
138 -0.740000 5 C dyz 57 -0.728666 2 C dyz
113 -0.726196 4 C dxz 194 -0.676107 7 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727684D+00
MO Center= -1.2D+00, 5.1D-01, -6.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.220816 11 C s 157 -10.843567 6 C py
369 -9.741013 12 C s 371 9.651473 12 C py
126 9.540248 5 C s 185 6.412083 7 C px
184 -6.132587 7 C s 156 -5.229726 6 C px
282 5.005732 9 C s 128 -4.166487 5 C py
Vector 361 Occ=0.000000D+00 E= 3.740274D+00
MO Center= -9.9D-01, 7.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.616503 5 C s 39 -11.549127 2 C s
157 -9.449289 6 C py 371 9.309298 12 C py
97 -8.768307 4 C s 68 8.454707 3 C s
340 7.575692 11 C s 40 -6.070864 2 C px
185 5.644266 7 C px 311 -5.474891 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750471D+00
MO Center= -5.4D-01, 1.3D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.988984 7 C s 39 8.090006 2 C s
282 -6.863114 9 C s 155 -6.591586 6 C s
68 -6.491982 3 C s 311 6.356890 10 C s
97 6.235456 4 C s 340 -6.028484 11 C s
370 3.910674 12 C px 341 -3.842813 11 C px
Vector 363 Occ=0.000000D+00 E= 3.775621D+00
MO Center= -1.3D+00, 4.8D-01, -7.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.099837 3 C s 39 6.887996 2 C s
126 -5.469588 5 C s 97 4.890378 4 C s
282 -4.398164 9 C s 184 4.290612 7 C s
155 3.693573 6 C s 369 -3.455698 12 C s
157 3.313004 6 C py 127 3.264578 5 C px
Vector 364 Occ=0.000000D+00 E= 3.777365D+00
MO Center= -1.8D+00, 7.8D-01, -7.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.593605 3 C s 39 4.368687 2 C s
126 -3.580154 5 C s 97 3.126946 4 C s
282 -2.746185 9 C s 184 2.676395 7 C s
155 2.541823 6 C s 369 -2.239770 12 C s
157 2.181287 6 C py 127 2.150118 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816652D+00
MO Center= -6.8D-01, -1.3D-01, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.479933 6 C dyz 387 -2.273888 12 C dyz
202 1.542087 7 C dyz 298 1.356095 9 C dxz
358 -1.220602 11 C dyz 327 1.190219 10 C dxz
142 1.174819 5 C dxz 55 1.112884 2 C dxz
171 -1.104745 6 C dxz 167 -1.085990 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834629D+00
MO Center= -9.6D-01, 1.5D+00, -5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.459325 7 C s 155 14.249367 6 C s
340 13.645096 11 C s 369 -13.257502 12 C s
311 -10.820959 10 C s 282 10.399462 9 C s
371 7.043680 12 C py 157 -6.641213 6 C py
341 5.395269 11 C px 185 4.435482 7 C px
Vector 367 Occ=0.000000D+00 E= 3.853211D+00
MO Center= -1.7D+00, 1.0D+00, -7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.231137 12 C dxz 171 2.024501 6 C dxz
57 -1.791641 2 C dyz 144 1.261487 5 C dyz
200 -0.995051 7 C dxz 173 0.974349 6 C dyz
379 -0.899593 12 C dxz 84 -0.893810 3 C dxz
356 -0.897883 11 C dxz 165 -0.842195 6 C dxz
Vector 368 Occ=0.000000D+00 E= 3.857126D+00
MO Center= -9.6D-01, -9.4D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.722371 6 C s 369 -13.271297 12 C s
39 9.738337 2 C s 126 -9.658333 5 C s
68 -8.062552 3 C s 97 7.820648 4 C s
184 -6.919245 7 C s 340 5.293695 11 C s
40 4.647760 2 C px 311 -4.484422 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879155D+00
MO Center= -6.5D-01, 2.8D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.445140 12 C s 155 -12.661320 6 C s
126 12.493352 5 C s 39 -12.354342 2 C s
68 11.452568 3 C s 97 -9.446212 4 C s
157 -9.103998 6 C py 127 -6.238493 5 C px
186 -4.478580 7 C py 156 4.348577 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909768D+00
MO Center= -8.6D-01, 7.6D-01, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.256231 12 C s 155 16.735628 6 C s
39 9.692564 2 C s 68 -9.120973 3 C s
184 -8.696399 7 C s 370 -6.450172 12 C px
112 6.412236 4 C dxy 40 6.196062 2 C px
97 6.050598 4 C s 156 -5.984727 6 C px
Vector 371 Occ=0.000000D+00 E= 3.933137D+00
MO Center= -9.5D-01, -5.5D-02, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.174713 7 C s 39 10.563761 2 C s
170 -9.292798 6 C dxy 282 -9.052341 9 C s
384 -8.993272 12 C dxy 311 7.687107 10 C s
326 7.662395 10 C dxy 155 -7.146135 6 C s
340 -7.111555 11 C s 97 6.723545 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954979D+00
MO Center= -1.1D+00, 2.3D+00, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.776166 14 H pz 408 -0.663956 14 H pz
415 0.647932 15 H pz 80 -0.553018 3 C dyz
86 0.548548 3 C dyz 418 -0.505384 15 H pz
109 -0.479027 4 C dyz 200 -0.443213 7 C dxz
173 0.364248 6 C dyz 84 -0.359459 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967608D+00
MO Center= -1.5D+00, -1.3D+00, -8.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832636 6 C pz 445 0.814522 18 H pz
376 -0.698631 12 C pz 448 -0.666800 18 H pz
191 -0.637078 7 C pz 323 0.594424 10 C dyz
329 -0.481039 10 C dyz 455 0.465907 19 H pz
387 -0.434693 12 C dyz 435 0.428894 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998477D+00
MO Center= -6.3D-01, 1.8D+00, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.698695 14 H pz 408 -0.659700 14 H pz
415 -0.620948 15 H pz 86 0.617271 3 C dyz
418 0.562349 15 H pz 435 -0.511282 17 H pz
115 -0.505154 4 C dyz 300 0.486431 9 C dyz
438 0.488435 17 H pz 80 -0.471527 3 C dyz
Vector 375 Occ=0.000000D+00 E= 4.000038D+00
MO Center= -8.0D-01, -8.4D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.754252 17 H pz 356 0.723840 11 C dxz
438 -0.676577 17 H pz 455 -0.622504 19 H pz
350 -0.597176 11 C dxz 458 0.578983 19 H pz
300 -0.558180 9 C dyz 387 0.529046 12 C dyz
294 0.519696 9 C dyz 173 -0.472135 6 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006684D+00
MO Center= -1.2D+00, 1.4D+00, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.031684 4 C s 68 5.993596 3 C s
112 5.124531 4 C dxy 410 -4.032953 15 H s
83 3.368833 3 C dxy 326 3.147981 10 C dxy
126 2.991254 5 C s 369 2.897895 12 C s
128 2.823964 5 C py 370 2.792177 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021343D+00
MO Center= -1.1D+00, -9.4D-01, -6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.675537 10 C dyz 445 -0.645826 18 H pz
448 0.641903 18 H pz 455 0.608459 19 H pz
356 -0.604824 11 C dxz 458 -0.580586 19 H pz
142 0.521298 5 C dxz 425 0.482889 16 H pz
323 -0.479431 10 C dyz 435 0.466764 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041608D+00
MO Center= 1.4D-01, 9.3D-01, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.066251 6 C pz 425 -0.909036 16 H pz
376 -0.877383 12 C pz 428 0.854378 16 H pz
142 -0.784045 5 C dxz 136 0.644289 5 C dxz
129 -0.583809 5 C pz 191 -0.556175 7 C pz
455 0.507550 19 H pz 158 0.484159 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042302D+00
MO Center= -2.4D+00, 1.3D+00, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.077279 2 C s 369 -5.377524 12 C s
97 3.889474 4 C s 365 2.964628 12 C s
282 -2.785277 9 C s 68 -2.391401 3 C s
311 2.378523 10 C s 386 2.381629 12 C dyy
430 -2.248036 17 H s 54 2.169018 2 C dxy
Vector 380 Occ=0.000000D+00 E= 4.045540D+00
MO Center= -9.4D-01, 6.5D-02, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.939782 6 C s 340 5.713565 11 C s
184 -5.492241 7 C s 369 -5.101740 12 C s
311 -4.580855 10 C s 140 3.820591 5 C dxx
126 -3.769137 5 C s 420 -3.430110 16 H s
39 3.401716 2 C s 97 3.252328 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065818D+00
MO Center= -8.5D-01, 3.6D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.968293 6 C s 369 -6.088548 12 C s
126 -4.887148 5 C s 97 3.731963 4 C s
140 3.508353 5 C dxx 420 -3.448925 16 H s
370 -3.239616 12 C px 311 -2.875754 10 C s
39 2.629918 2 C s 156 -2.612001 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100413D+00
MO Center= -5.8D-01, 4.5D-01, -4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.620260 5 C s 97 -7.238409 4 C s
39 -6.844823 2 C s 68 5.586982 3 C s
430 -4.482471 17 H s 122 -4.171231 5 C s
140 -4.103795 5 C dxx 157 -4.049410 6 C py
299 3.864161 9 C dyy 278 3.745415 9 C s
Vector 383 Occ=0.000000D+00 E= 4.122914D+00
MO Center= -8.6D-01, -1.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.907238 11 C s 311 -5.631131 10 C s
371 4.167335 12 C py 450 3.908239 19 H s
184 -3.887960 7 C s 354 -3.895845 11 C dxx
40 -3.563266 2 C px 170 3.117053 6 C dxy
336 -2.967697 11 C s 10 -2.946925 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139320D+00
MO Center= -1.1D+00, 4.0D-01, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.695904 9 C s 311 -11.734642 10 C s
369 -10.439612 12 C s 155 9.279138 6 C s
184 -8.702526 7 C s 68 -8.265766 3 C s
340 7.400458 11 C s 97 5.640124 4 C s
39 5.203980 2 C s 307 4.452276 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165225D+00
MO Center= -1.3D+00, 5.1D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.390435 11 C s 282 6.910085 9 C s
68 6.847269 3 C s 311 -6.628847 10 C s
126 5.498553 5 C s 184 -5.343859 7 C s
39 -4.921904 2 C s 369 -4.562578 12 C s
386 4.016354 12 C dyy 97 -3.949653 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201651D+00
MO Center= -6.9D-01, 4.8D-01, -4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.197199 4 C s 68 -5.451058 3 C s
93 -5.231221 4 C s 311 5.219647 10 C s
126 -4.057194 5 C s 307 -4.016158 10 C s
114 -3.393878 4 C dyy 111 -3.272674 4 C dxx
410 3.061163 15 H s 340 -2.952988 11 C s
Vector 387 Occ=0.000000D+00 E= 4.216664D+00
MO Center= -9.5D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.990189 10 C s 282 -5.610764 9 C s
340 -5.503240 11 C s 184 3.335079 7 C s
172 -3.314965 6 C dyy 157 2.993440 6 C py
297 2.730444 9 C dxy 83 -2.666326 3 C dxy
126 -2.607593 5 C s 326 2.609762 10 C dxy
Vector 388 Occ=0.000000D+00 E= 4.233031D+00
MO Center= -1.1D+00, 7.0D-03, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.410251 6 C s 68 -5.885087 3 C s
282 -5.782713 9 C s 126 -5.693022 5 C s
97 4.853795 4 C s 369 4.457539 12 C s
340 -3.828985 11 C s 170 -3.117054 6 C dxy
186 -2.989257 7 C py 420 2.923371 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261497D+00
MO Center= -8.1D-01, -2.3D-01, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.736904 7 C s 68 -5.899343 3 C s
282 -5.726754 9 C s 39 5.660592 2 C s
369 -4.679692 12 C s 354 3.745141 11 C dxx
40 3.519862 2 C px 450 -3.432613 19 H s
217 3.219924 8 Br px 140 3.201069 5 C dxx
Vector 390 Occ=0.000000D+00 E= 4.269842D+00
MO Center= -2.4D+00, 2.2D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.690744 10 C s 41 3.152109 2 C py
68 -2.813469 3 C s 315 -2.722368 10 C s
186 2.497781 7 C py 283 2.455217 9 C px
371 2.322346 12 C py 101 2.202622 4 C s
140 2.171860 5 C dxx 83 -1.976759 3 C dxy
Vector 391 Occ=0.000000D+00 E= 4.287875D+00
MO Center= -9.8D-01, 1.5D+00, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.710308 4 C s 369 -3.457878 12 C s
126 -3.158386 5 C s 184 3.016487 7 C s
450 -3.019009 19 H s 420 -2.836349 16 H s
155 -2.740039 6 C s 41 -2.718545 2 C py
122 2.680373 5 C s 127 2.680944 5 C px
Vector 392 Occ=0.000000D+00 E= 4.315200D+00
MO Center= -1.2D+00, 1.2D+00, -6.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.678625 6 C s 369 -4.138974 12 C s
97 4.083829 4 C s 69 -3.876121 3 C px
283 -3.869716 9 C px 98 -3.630826 4 C px
311 -3.632141 10 C s 312 -3.346533 10 C px
186 -2.963085 7 C py 340 2.760504 11 C s
Vector 393 Occ=0.000000D+00 E= 4.354006D+00
MO Center= -3.4D-01, 8.4D-01, -3.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.375555 6 C s 128 5.840292 5 C py
369 5.408718 12 C s 98 -4.631256 4 C px
157 4.508513 6 C py 41 -4.236806 2 C py
69 -4.083466 3 C px 156 3.779129 6 C px
186 3.757877 7 C py 283 3.665757 9 C px
Vector 394 Occ=0.000000D+00 E= 4.367588D+00
MO Center= -1.1D+00, 8.6D-01, -5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.085500 5 C s 41 5.622705 2 C py
369 5.478531 12 C s 69 4.493097 3 C px
39 4.212774 2 C s 98 4.172060 4 C px
128 -3.971542 5 C py 68 -3.778760 3 C s
297 -3.496368 9 C dxy 155 -3.405870 6 C s
Vector 395 Occ=0.000000D+00 E= 4.387375D+00
MO Center= -7.1D-01, -3.9D-01, -5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.152350 6 C px 370 8.583857 12 C px
186 -7.190353 7 C py 342 7.205036 11 C py
312 -5.833996 10 C px 39 5.672367 2 C s
340 -5.580456 11 C s 283 -5.363201 9 C px
311 4.046116 10 C s 128 3.911108 5 C py
Vector 396 Occ=0.000000D+00 E= 4.408060D+00
MO Center= -1.9D+00, -3.9D-01, -9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.187823 12 C px 156 8.010457 6 C px
342 5.817913 11 C py 155 -5.386946 6 C s
126 4.668975 5 C s 371 4.596531 12 C py
186 -4.398870 7 C py 157 -4.128015 6 C py
312 -3.961411 10 C px 283 -3.220013 9 C px
Vector 397 Occ=0.000000D+00 E= 4.420081D+00
MO Center= -1.9D-01, 2.4D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.508269 12 C px 156 8.158869 6 C px
41 -5.573193 2 C py 128 5.401940 5 C py
218 4.648904 8 Br py 198 4.540756 7 C dxx
217 -3.928566 8 Br px 186 -3.742753 7 C py
98 -3.653574 4 C px 70 -2.957430 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452717D+00
MO Center= -3.4D-01, 6.0D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.549804 7 C s 218 5.579563 8 Br py
420 4.796048 16 H s 140 -4.746487 5 C dxx
39 -4.262334 2 C s 410 -4.141734 15 H s
450 -4.101939 19 H s 217 4.024312 8 Br px
354 3.891992 11 C dxx 180 -3.678969 7 C s
Vector 399 Occ=0.000000D+00 E= 4.463968D+00
MO Center= 2.5D+00, -9.2D-01, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.671653 8 Br pz 216 21.235359 8 Br pz
255 -14.240327 8 Br fxxz 260 -14.278074 8 Br fyyz
262 -14.292029 8 Br fzzz 265 -10.030258 8 Br fxxz
270 -9.993583 8 Br fyyz 272 -9.975880 8 Br fzzz
222 -9.248051 8 Br pz 225 4.001744 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587702D+00
MO Center= -3.8D-01, -4.6D-01, -4.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.386470 8 Br py 215 7.732165 8 Br py
340 6.893686 11 C s 384 6.427618 12 C dxy
184 -6.259637 7 C s 170 6.029616 6 C dxy
217 -5.828352 8 Br px 357 -5.656923 11 C dyy
307 5.328943 10 C s 336 -5.264750 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606179D+00
MO Center= 1.4D+00, -6.0D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.698069 8 Br py 215 18.666885 8 Br py
259 -12.301795 8 Br fyyy 261 -12.286980 8 Br fyzz
254 -12.183083 8 Br fxxy 271 -9.384030 8 Br fyzz
269 -9.326516 8 Br fyyy 264 -9.123683 8 Br fxxy
221 -8.442119 8 Br py 184 4.766273 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632446D+00
MO Center= -4.9D-01, 5.9D-01, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.419615 8 Br py 215 8.278030 8 Br py
126 7.248387 5 C s 97 -6.498364 4 C s
39 -5.724774 2 C s 259 -5.563386 8 Br fyyy
254 -5.503520 8 Br fxxy 261 -5.425542 8 Br fyzz
170 5.090081 6 C dxy 384 4.937471 12 C dxy
Vector 403 Occ=0.000000D+00 E= 4.640442D+00
MO Center= -5.2D-01, 1.3D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.273751 8 Br py 215 7.142702 8 Br py
39 5.757079 2 C s 169 -5.232655 6 C dxx
151 -5.028457 6 C s 155 5.027289 6 C s
383 4.855684 12 C dxx 254 -4.750857 8 Br fxxy
261 -4.706741 8 Br fyzz 56 -4.677540 2 C dyy
Vector 404 Occ=0.000000D+00 E= 4.706168D+00
MO Center= -5.6D-01, 1.0D+00, -3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.462897 6 C s 68 -6.042041 3 C s
384 -5.810976 12 C dxy 170 -5.291814 6 C dxy
97 5.153765 4 C s 56 -5.097196 2 C dyy
83 4.971636 3 C dxy 151 -4.880662 6 C s
143 4.466869 5 C dyy 383 4.349899 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.736058D+00
MO Center= -8.3D-01, 3.6D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.685041 5 C s 170 3.420425 6 C dxy
68 3.401341 3 C s 209 -2.880079 8 Br s
218 2.814955 8 Br py 56 2.343363 2 C dyy
64 -2.354320 3 C s 143 -2.284549 5 C dyy
155 -2.172358 6 C s 39 -2.136219 2 C s
Vector 406 Occ=0.000000D+00 E= 4.807979D+00
MO Center= 1.3D-01, -8.5D-01, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.506476 8 Br px 210 -9.983595 8 Br s
214 8.920540 8 Br px 282 8.616530 9 C s
369 -7.191896 12 C s 189 6.646616 7 C px
253 -6.171060 8 Br fxxx 258 -5.964187 8 Br fxzz
209 -5.812733 8 Br s 155 5.658017 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875507D+00
MO Center= -1.2D-01, 5.8D-01, -2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.756372 8 Br px 214 9.565091 8 Br px
210 -8.460149 8 Br s 253 -6.500759 8 Br fxxx
258 -6.225822 8 Br fxzz 256 -6.162468 8 Br fxyy
209 -5.118335 8 Br s 268 -5.003667 8 Br fxzz
189 4.968325 7 C px 266 -4.714620 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924212D+00
MO Center= -3.2D-01, -1.7D-01, -3.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.308339 8 Br px 210 -4.496435 8 Br s
214 3.364850 8 Br px 209 -3.099502 8 Br s
189 2.896797 7 C px 155 2.594066 6 C s
253 -2.565789 8 Br fxxx 258 -2.322804 8 Br fxzz
256 -2.204232 8 Br fxyy 184 -2.121636 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032664D+00
MO Center= -1.6D+00, 3.4D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.978330 8 Br px 214 14.665700 8 Br px
258 -9.102633 8 Br fxzz 256 -9.043687 8 Br fxyy
253 -8.877209 8 Br fxxx 209 7.938246 8 Br s
266 -7.825163 8 Br fxyy 268 -7.822114 8 Br fxzz
263 -7.374537 8 Br fxxx 220 -6.934599 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.033234D+00
MO Center= -5.6D-01, -2.3D-01, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.455132 8 Br px 214 18.186772 8 Br px
258 -11.285666 8 Br fxzz 256 -11.213263 8 Br fxyy
253 -11.010441 8 Br fxxx 209 9.885614 8 Br s
266 -9.706999 8 Br fxyy 268 -9.706508 8 Br fxzz
263 -9.147721 8 Br fxxx 220 -8.601072 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110232D+00
MO Center= -8.0D-01, 2.1D+00, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.493816 8 Br px 214 4.064264 8 Br px
256 -2.622873 8 Br fxyy 189 2.563046 7 C px
258 -2.462562 8 Br fxzz 155 2.412652 6 C s
253 -2.422665 8 Br fxxx 112 2.380306 4 C dxy
210 -2.334966 8 Br s 370 -2.223629 12 C px
Vector 412 Occ=0.000000D+00 E= 5.142131D+00
MO Center= -7.6D-01, -6.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.028920 8 Br px 214 10.376304 8 Br px
209 10.200905 8 Br s 258 -6.345655 8 Br fxzz
256 -6.283156 8 Br fxyy 253 -6.035471 8 Br fxxx
266 -5.779649 8 Br fxyy 268 -5.679237 8 Br fxzz
263 -5.619396 8 Br fxxx 220 -5.003985 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214198D+00
MO Center= 1.5D-01, 1.7D+00, -1.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.929953 15 H s 140 -3.891554 5 C dxx
114 3.746237 4 C dyy 112 3.692803 4 C dxy
83 2.949863 3 C dxy 122 -2.858246 5 C s
93 2.673278 4 C s 420 2.512228 16 H s
157 2.489358 6 C py 369 -2.422323 12 C s
Vector 414 Occ=0.000000D+00 E= 5.225268D+00
MO Center= -1.1D+00, -4.6D-01, -6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.515210 10 C dyy 297 3.451206 9 C dxy
354 -3.450072 11 C dxx 217 3.400398 8 Br px
430 3.038742 17 H s 307 2.900527 10 C s
440 -2.559314 18 H s 450 2.505973 19 H s
157 2.246620 6 C py 326 2.222666 10 C dxy
Vector 415 Occ=0.000000D+00 E= 5.229300D+00
MO Center= -7.2D-01, -6.1D-01, -5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.717300 8 Br px 209 6.792231 8 Br s
214 6.396910 8 Br px 256 -3.798343 8 Br fxyy
184 3.743446 7 C s 258 -3.761822 8 Br fxzz
440 -3.688309 18 H s 326 3.546181 10 C dxy
253 -3.518713 8 Br fxxx 266 -3.458573 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318371D+00
MO Center= -8.3D-01, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.881252 12 C s 155 4.510635 6 C s
169 -4.186766 6 C dxx 383 4.126633 12 C dxx
152 3.096989 6 C px 54 -3.050742 2 C dxy
366 3.043573 12 C px 141 -2.940377 5 C dxy
172 2.924320 6 C dyy 282 2.890639 9 C s
Vector 417 Occ=0.000000D+00 E= 5.371231D+00
MO Center= -8.2D-01, 1.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.094906 6 C dxy 384 6.918382 12 C dxy
39 -4.982806 2 C s 126 4.338266 5 C s
184 -4.253824 7 C s 340 3.755694 11 C s
68 3.253422 3 C s 97 -3.101176 4 C s
182 2.811021 7 C py 338 -2.724801 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776627D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.344978 12 C py 369 4.689934 12 C s
39 -4.597173 2 C s 40 -4.500784 2 C px
340 4.360883 11 C s 68 3.777599 3 C s
384 3.371522 12 C dxy 155 -3.055057 6 C s
157 -2.965383 6 C py 170 2.622595 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.212078D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.167644 12 C px 155 -4.041768 6 C s
68 3.753455 3 C s 384 3.012130 12 C dxy
83 -2.918553 3 C dxy 56 2.698414 2 C dyy
369 2.599662 12 C s 156 2.586124 6 C px
41 -2.537189 2 C py 97 -2.263785 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880859D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.988325 1 O dyz 28 -1.216092 1 O dyz
57 0.545175 2 C dyz 84 0.286101 3 C dxz
398 0.258551 13 H pz 13 -0.246606 1 O pz
387 0.246586 12 C dyz 55 -0.200178 2 C dxz
86 0.161963 3 C dyz 385 -0.158275 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947184D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.001204 1 O dxz 26 -1.341388 1 O dxz
55 -0.784706 2 C dxz 13 -0.326296 1 O pz
385 0.308820 12 C dxz 387 0.302111 12 C dyz
86 -0.291684 3 C dyz 84 0.197428 3 C dxz
358 0.194363 11 C dyz 57 -0.170008 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279206D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.827224 1 O s 369 -3.261567 12 C s
54 2.791262 2 C dxy 12 2.356312 1 O py
390 -2.047354 13 H s 340 1.948648 11 C s
35 -1.842083 2 C s 386 1.837733 12 C dyy
365 1.639035 12 C s 155 1.482497 6 C s
Vector 423 Occ=0.000000D+00 E= 7.401001D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.703202 1 O s 68 -4.498676 3 C s
155 4.034745 6 C s 40 3.837795 2 C px
369 -3.161055 12 C s 35 -2.729742 2 C s
39 2.427865 2 C s 64 2.364409 3 C s
97 2.359652 4 C s 370 -2.322830 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506653D+00
MO Center= -3.7D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.406076 3 C s 11 -2.556440 1 O px
40 -2.426986 2 C px 41 -2.227894 2 C py
390 -1.925000 13 H s 370 1.904507 12 C px
44 -1.871867 2 C px 53 1.820761 2 C dxx
155 -1.585440 6 C s 14 -1.569464 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569781D+00
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.666531 8 Br s 365 2.612395 12 C s
151 2.564596 6 C s 278 2.541302 9 C s
336 2.495257 11 C s 64 2.392840 3 C s
307 2.317221 10 C s 122 2.204574 5 C s
93 2.006832 4 C s 39 1.930547 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623909D+00
MO Center= -8.6D-01, 5.1D-01, -5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.425848 3 C s 278 -3.082448 9 C s
93 3.064031 4 C s 307 -2.821659 10 C s
39 2.459563 2 C s 97 2.214053 4 C s
122 2.174356 5 C s 336 -2.083409 11 C s
68 2.001583 3 C s 184 -2.007632 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678394D+00
MO Center= -8.1D-01, 3.3D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.138175 2 C s 151 -2.897116 6 C s
184 -2.884452 7 C s 180 -2.731524 7 C s
35 2.676068 2 C s 122 -2.650892 5 C s
336 2.512207 11 C s 365 2.132253 12 C s
340 1.995967 11 C s 126 -1.827669 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734858D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.044226 12 C s 151 3.719813 6 C s
369 2.517302 12 C s 93 -2.426506 4 C s
278 -2.380564 9 C s 307 -2.306449 10 C s
155 2.106756 6 C s 64 -1.953753 3 C s
311 -1.849467 10 C s 382 -1.810119 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751952D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.840840 7 C s 35 2.786879 2 C s
122 -2.795676 5 C s 336 -2.739598 11 C s
39 2.124537 2 C s 184 2.072421 7 C s
97 -2.007352 4 C s 278 2.012784 9 C s
64 1.905067 3 C s 311 -1.894059 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911438D+00
MO Center= -8.9D-01, 5.2D-01, -5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.453665 2 C s 126 3.975254 5 C s
340 -3.679204 11 C s 184 -3.618399 7 C s
68 -3.135493 3 C s 122 2.725994 5 C s
282 2.610346 9 C s 35 2.494180 2 C s
336 -2.502532 11 C s 180 -2.061430 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926434D+00
MO Center= -8.3D-01, 2.7D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.606302 10 C s 369 -5.256189 12 C s
155 5.100190 6 C s 101 3.998856 4 C s
311 3.914126 10 C s 97 -3.794417 4 C s
130 3.668330 5 C s 282 -3.481842 9 C s
68 3.207644 3 C s 72 -2.719713 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969289D+00
MO Center= -8.5D-01, 1.1D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.346678 7 C s 39 4.608919 2 C s
340 4.336783 11 C s 126 3.679792 5 C s
282 -3.360884 9 C s 68 -3.343259 3 C s
155 -3.226399 6 C s 369 -3.099655 12 C s
336 2.342829 11 C s 180 2.096660 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998598D+00
MO Center= -7.7D-01, 3.2D-01, -4.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.173010 4 C s 311 5.192675 10 C s
282 -4.915778 9 C s 68 -4.703517 3 C s
126 -3.088757 5 C s 340 -2.982871 11 C s
184 2.954092 7 C s 39 2.728301 2 C s
93 2.410616 4 C s 307 2.322171 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112403D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.073864 6 C s 369 -8.732084 12 C s
184 -6.558114 7 C s 126 -6.268428 5 C s
39 6.213327 2 C s 340 5.792014 11 C s
68 -5.631185 3 C s 97 5.475318 4 C s
311 -5.226460 10 C s 282 5.114456 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020217D+01
MO Center= 2.3D+00, -8.9D-01, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.433158 8 Br s 206 38.814917 8 Br s
209 33.616209 8 Br s 208 -20.116844 8 Br s
241 -18.047543 8 Br dxx 244 -17.196568 8 Br dyy
246 -17.110102 8 Br dzz 238 -13.465167 8 Br dyy
240 -13.501159 8 Br dzz 235 -13.005855 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781476D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.578260 1 O s 10 7.058684 1 O s
18 -3.331550 1 O dxx 23 -3.330136 1 O dzz
21 -3.307586 1 O dyy 39 2.990495 2 C s
14 -2.905959 1 O s 27 -2.845299 1 O dyy
24 -2.827557 1 O dxx 29 -2.835332 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454115D+01
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.192564 7 C s 311 2.899186 10 C s
39 2.677263 2 C s 336 2.594848 11 C s
278 2.408695 9 C s 122 2.269736 5 C s
64 2.177829 3 C s 307 2.021849 10 C s
369 2.026046 12 C s 97 1.955313 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528683D+01
MO Center= -8.1D-01, 5.0D-01, -4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.710045 4 C s 93 3.347973 4 C s
307 -3.065965 10 C s 311 -3.047835 10 C s
64 2.996438 3 C s 278 -2.870614 9 C s
89 -2.446842 4 C s 303 2.180894 10 C s
68 2.041345 3 C s 122 2.021252 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584708D+01
MO Center= -1.1D+00, 2.4D-01, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.443111 12 C s 282 5.370704 9 C s
39 -5.081156 2 C s 340 -4.237833 11 C s
315 4.018276 10 C s 97 3.995133 4 C s
278 2.877494 9 C s 101 -2.628636 4 C s
130 -2.641423 5 C s 155 -2.587114 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587865D+01
MO Center= -5.5D-01, 8.4D-01, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.713980 5 C s 155 5.554402 6 C s
68 5.459213 3 C s 184 -5.069287 7 C s
39 -3.506736 2 C s 311 3.498271 10 C s
122 -3.054182 5 C s 101 2.911069 4 C s
315 -2.914396 10 C s 118 2.744454 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596364D+01
MO Center= -9.1D-01, 2.4D-01, -5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.753684 9 C s 68 4.553978 3 C s
311 -4.569578 10 C s 97 -3.793633 4 C s
64 3.081837 3 C s 278 2.907361 9 C s
307 -2.913984 10 C s 93 -2.516833 4 C s
60 -2.447203 3 C s 274 -2.340180 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618237D+01
MO Center= -1.2D+00, -3.7D-02, -6.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.229214 11 C s 97 3.880694 4 C s
126 -3.891837 5 C s 336 3.894314 11 C s
311 -3.832481 10 C s 315 3.843749 10 C s
332 -2.914333 11 C s 101 -2.562775 4 C s
122 -2.527444 5 C s 184 2.492401 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628564D+01
MO Center= -1.0D+00, 5.5D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.605858 7 C s 39 4.349945 2 C s
151 -3.998783 6 C s 35 3.738442 2 C s
365 3.341515 12 C s 282 2.989868 9 C s
31 -2.647012 2 C s 147 2.410015 6 C s
315 2.325824 10 C s 361 -2.154081 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648034D+01
MO Center= -7.7D-01, 2.6D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.447557 12 C s 151 4.363907 6 C s
147 -2.754281 6 C s 361 -2.728082 12 C s
369 2.415985 12 C s 278 -2.266582 9 C s
169 -2.184653 6 C dxx 93 -2.050613 4 C s
155 2.059857 6 C s 383 -1.978110 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666341D+01
MO Center= -1.7D-01, -1.4D-01, -3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.812889 7 C s 371 3.771422 12 C py
157 -3.660409 6 C py 198 -3.520467 7 C dxx
176 -3.451204 7 C s 122 -3.406873 5 C s
184 3.259690 7 C s 170 2.990297 6 C dxy
336 -2.763118 11 C s 35 2.623502 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708577D+01
MO Center= -9.4D-01, 4.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.479294 2 C s 184 -5.348623 7 C s
369 -4.987652 12 C s 155 4.909134 6 C s
340 4.397750 11 C s 126 -3.689503 5 C s
282 3.431834 9 C s 35 3.299368 2 C s
68 -3.307784 3 C s 311 -3.273478 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777240D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.264817 1 O s 6 5.239835 1 O s
2 -4.393676 1 O s 39 3.347886 2 C s
14 -3.181782 1 O s 1 2.724617 1 O s
24 -2.654805 1 O dxx 27 -2.646800 1 O dyy
68 -2.654813 3 C s 29 -2.625114 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823206D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036267 8 Br s 229 -16.000794 8 Br dxx
232 -15.994989 8 Br dyy 234 -15.994737 8 Br dzz
205 15.446838 8 Br s 208 13.258468 8 Br s
207 5.781288 8 Br s 238 -4.162619 8 Br dyy
240 -4.164172 8 Br dzz 235 -4.125795 8 Br dxx
center of mass
--------------
x = 0.28910324 y = -0.08571252 z = -0.03701896
moments of inertia (a.u.)
------------------
1868.613825690532 1098.167011672249 -113.260308546409
1098.167011672249 3433.401859431545 29.072347843126
-113.260308546409 29.072347843126 5294.464881836512
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.798149 -0.497931 -0.497931 0.197714
1 0 1 0 0.603679 -1.207059 -1.207059 3.017797
1 0 0 1 -0.019766 2.534510 2.534510 -5.088786
2 2 0 0 -56.998180 -868.761421 -868.761421 1680.524661
2 1 1 0 -3.410529 258.619427 258.619427 -520.649384
2 1 0 1 0.246828 -27.661764 -27.661764 55.570356
2 0 2 0 -50.626926 -532.747577 -532.747577 1014.868228
2 0 1 1 -0.061233 6.616513 6.616513 -13.294259
2 0 0 2 -64.567526 -33.330483 -33.330483 2.093439
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848464 2.624178 -0.275474 -0.000007 0.000038 -0.000106
2 C -4.274133 2.834390 -0.181360 0.000008 -0.000010 0.000062
3 C -3.057896 5.125017 -0.128581 -0.000009 0.000006 -0.000091
4 C -0.401011 5.214293 -0.033369 -0.000007 0.000008 0.000034
5 C 1.010798 3.044386 0.005308 -0.000008 -0.000019 -0.000089
6 C -0.188691 0.652582 -0.048014 0.000052 0.000004 0.000067
7 C 1.125135 -1.689998 -0.014570 -0.000046 -0.000010 -0.000014
8 Br 4.747633 -1.745173 0.108030 0.000030 -0.000003 -0.000019
9 C -0.106273 -3.966595 -0.067766 0.000014 -0.000004 -0.000044
10 C -2.765495 -4.034875 -0.159719 0.000013 -0.000011 0.000020
11 C -4.133817 -1.836880 -0.197330 0.000010 0.000033 -0.000078
12 C -2.891612 0.527094 -0.142668 -0.000048 -0.000006 0.000080
13 H -7.591755 4.282386 -0.279820 0.000009 -0.000025 0.000060
14 H -4.141720 6.861103 -0.159119 0.000005 -0.000004 0.000017
15 H 0.529458 7.032787 0.008753 0.000004 -0.000016 0.000007
16 H 3.044625 3.139481 0.078544 -0.000004 0.000010 0.000032
17 H 0.960944 -5.705045 -0.038050 -0.000005 0.000006 0.000035
18 H -3.714210 -5.843566 -0.200663 -0.000011 0.000010 -0.000002
19 H -6.171080 -1.878193 -0.267272 -0.000000 -0.000008 0.000028
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.27 | 452.44 |
----------------------------------------
| WALL | 0.28 | 452.70 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -3034.88543468 -4.3D-07 0.00003 0.00001 0.00140 0.00567 21412.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36772 -0.00000
2 Stretch 1 13 0.96161 -0.00003
3 Stretch 2 3 1.37270 -0.00001
4 Stretch 2 12 1.42352 -0.00000
5 Stretch 3 4 1.40766 0.00000
6 Stretch 3 14 1.08315 -0.00001
7 Stretch 4 5 1.37007 0.00000
8 Stretch 4 15 1.08119 -0.00001
9 Stretch 5 6 1.41621 -0.00002
10 Stretch 5 16 1.07813 -0.00000
11 Stretch 6 7 1.42140 0.00000
12 Stretch 6 12 1.43274 0.00003
13 Stretch 7 8 1.91826 0.00003
14 Stretch 7 9 1.36995 -0.00001
15 Stretch 9 10 1.40850 0.00000
16 Stretch 9 17 1.07958 -0.00001
17 Stretch 10 11 1.37024 0.00001
18 Stretch 10 18 1.08101 -0.00000
19 Stretch 11 12 1.41345 -0.00002
20 Stretch 11 19 1.07893 -0.00000
21 Bend 1 2 3 122.65336 -0.00001
22 Bend 1 2 12 116.27340 0.00001
23 Bend 2 1 13 109.46785 0.00000
24 Bend 2 3 4 119.91136 -0.00000
25 Bend 2 3 14 120.02653 0.00000
26 Bend 2 12 6 118.28240 0.00000
27 Bend 2 12 11 121.31877 0.00001
28 Bend 3 2 12 121.07321 -0.00000
29 Bend 3 4 5 121.13454 0.00001
30 Bend 3 4 15 119.04321 0.00000
31 Bend 4 3 14 120.06210 -0.00000
32 Bend 4 5 6 120.28684 0.00000
33 Bend 4 5 16 120.38251 -0.00001
34 Bend 5 4 15 119.82225 -0.00001
35 Bend 5 6 7 124.05271 0.00001
36 Bend 5 6 12 119.31161 -0.00001
37 Bend 6 5 16 119.33063 0.00000
38 Bend 6 7 8 120.16459 0.00000
39 Bend 6 7 9 122.27761 0.00000
40 Bend 6 12 11 120.39882 -0.00001
41 Bend 7 6 12 116.63567 -0.00000
42 Bend 7 9 10 119.90004 -0.00000
43 Bend 7 9 17 120.01543 0.00000
44 Bend 8 7 9 117.55780 -0.00000
45 Bend 9 10 11 120.44244 0.00001
46 Bend 9 10 18 119.16918 0.00000
47 Bend 10 9 17 120.08452 0.00000
48 Bend 10 11 12 120.34540 0.00000
49 Bend 10 11 19 120.75140 -0.00001
50 Bend 11 10 18 120.38838 -0.00001
51 Bend 12 11 19 118.90318 0.00000
52 Torsion 1 2 3 4 -179.96434 0.00000
53 Torsion 1 2 3 14 0.06986 0.00001
54 Torsion 1 2 12 6 179.91126 -0.00001
55 Torsion 1 2 12 11 -0.04595 -0.00000
56 Torsion 2 3 4 5 0.07378 0.00001
57 Torsion 2 3 4 15 -179.95272 0.00001
58 Torsion 2 12 6 5 0.04265 0.00000
59 Torsion 2 12 6 7 -179.93533 0.00001
60 Torsion 2 12 11 10 179.97265 -0.00000
61 Torsion 2 12 11 19 -0.08034 -0.00001
62 Torsion 3 2 1 13 -0.54495 -0.00003
63 Torsion 3 2 12 6 -0.02646 -0.00000
64 Torsion 3 2 12 11 -179.98368 0.00001
65 Torsion 3 4 5 6 -0.05701 -0.00001
66 Torsion 3 4 5 16 -179.99320 0.00000
67 Torsion 4 3 2 12 -0.03066 -0.00000
68 Torsion 4 5 6 7 179.97458 -0.00000
69 Torsion 4 5 6 12 -0.00166 0.00000
70 Torsion 5 4 3 14 -179.96042 0.00000
71 Torsion 5 6 7 8 -0.03327 -0.00000
72 Torsion 5 6 7 9 179.98313 0.00000
73 Torsion 5 6 12 11 -179.99973 -0.00001
74 Torsion 6 5 4 15 179.96969 -0.00001
75 Torsion 6 7 9 10 0.01893 0.00000
76 Torsion 6 7 9 17 -179.94336 0.00001
77 Torsion 6 12 11 10 0.01633 0.00001
78 Torsion 6 12 11 19 179.96334 -0.00001
79 Torsion 7 6 5 16 -0.08856 -0.00002
80 Torsion 7 6 12 11 0.02229 0.00000
81 Torsion 7 9 10 11 0.02195 0.00000
82 Torsion 7 9 10 18 -179.99041 0.00000
83 Torsion 8 7 6 12 179.94356 -0.00001
84 Torsion 8 7 9 10 -179.96508 0.00001
85 Torsion 8 7 9 17 0.07264 0.00001
86 Torsion 9 7 6 12 -0.04004 -0.00001
87 Torsion 9 10 11 12 -0.03911 -0.00001
88 Torsion 9 10 11 19 -179.98512 0.00000
89 Torsion 11 10 9 17 179.98421 -0.00000
90 Torsion 12 2 1 13 179.51840 -0.00002
91 Torsion 12 2 3 14 -179.99647 0.00000
92 Torsion 12 6 5 16 179.93520 -0.00001
93 Torsion 12 11 10 18 179.97340 -0.00001
94 Torsion 14 3 4 15 0.01307 -0.00000
95 Torsion 15 4 5 16 0.03350 0.00001
96 Torsion 17 9 10 18 -0.02815 -0.00001
97 Torsion 18 10 11 19 0.02739 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40575E-07
Largest S eigenvalue : 9.82304E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.90D-07 7.98D-07 1.84D-06 2.27D-06 3.30D-06 7.98D-06
8.38D-06 9.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 21414.1
Time prior to 1st pass: 21414.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8854345996 -3.94D+03 8.92D-06 2.13D-06 21592.9
d= 0,ls=0.0,diis 2 -3034.8854349021 -3.02D-07 6.14D-07 3.42D-08 21771.6
Total DFT energy = -3034.885434902067
One electron energy = -6000.268471136601
Coulomb energy = 2219.473248570321
Exchange-Corr. energy = -156.897848731467
Nuclear repulsion energy = 902.807636395680
Numeric. integr. density = 110.000011183206
Total iterative time = 357.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828847D+02
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251648D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051406 8 Br s
209 -0.047516 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025845 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633376D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998981 8 Br px 212 -0.045361 8 Br py
213 0.033424 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633031D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999571 8 Br pz 211 -0.033653 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633014D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999212 8 Br py 211 0.045160 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917644D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040220 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025486D+01
MO Center= -2.3D+00, 1.5D+00, -9.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452607 2 C s
39 0.045931 2 C s 35 0.039293 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023906D+01
MO Center= 6.0D-01, -8.9D-01, -7.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452531 7 C s
184 0.044243 7 C s 180 0.036515 7 C s
198 -0.029248 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020703D+01
MO Center= -1.0D-01, 3.5D-01, -2.6D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564815 6 C s 147 0.452114 6 C s
151 0.043536 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020119D+01
MO Center= -1.5D+00, 2.8D-01, -7.6D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564740 12 C s 361 0.452048 12 C s
365 0.042931 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019325D+01
MO Center= -6.2D-02, -2.1D+00, -3.6D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564041 9 C s 274 0.451823 9 C s
282 0.041539 9 C s 278 0.039625 9 C s
302 0.035251 10 C s 303 0.028331 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019030D+01
MO Center= -2.2D-01, 2.8D+00, -1.8D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562250 4 C s 89 0.450467 4 C s
59 0.054169 3 C s 97 0.047240 4 C s
60 0.043486 3 C s 93 0.036426 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018919D+01
MO Center= -1.5D+00, -2.1D+00, -8.5D-02, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555771 10 C s 303 0.445267 10 C s
331 0.096315 11 C s 332 0.077235 11 C s
311 0.050826 10 C s 307 0.036254 10 C s
273 -0.035086 9 C s 274 -0.027996 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018761D+01
MO Center= -1.6D+00, 2.7D+00, -6.7D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562514 3 C s 60 0.450545 3 C s
88 -0.054217 4 C s 89 -0.043349 4 C s
68 0.041837 3 C s 64 0.040734 3 C s
155 0.027057 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018717D+01
MO Center= -2.2D+00, -1.0D+00, -1.0D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556781 11 C s 332 0.445906 11 C s
302 -0.096363 10 C s 303 -0.077107 10 C s
336 0.041033 11 C s 340 0.035478 11 C s
184 0.028238 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017991D+01
MO Center= 5.3D-01, 1.6D+00, 2.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564857 5 C s 118 0.452345 5 C s
122 0.043171 5 C s 126 0.031182 5 C s
184 0.030246 7 C s 39 0.029622 2 C s
157 0.028628 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701222D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943135 8 Br s 208 0.063572 8 Br s
209 -0.025646 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530069D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.029217 8 Br px 217 0.108366 8 Br px
210 -0.053114 8 Br s 215 -0.044999 8 Br py
189 0.044487 7 C px 256 -0.038474 8 Br fxyy
258 -0.038556 8 Br fxzz 253 -0.036287 8 Br fxxx
216 0.034446 8 Br pz 223 0.034001 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518932D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006921 8 Br pz 219 0.065286 8 Br pz
222 0.035998 8 Br pz 214 -0.033896 8 Br px
Vector 20 Occ=2.000000D+00 E=-6.518528D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013257 8 Br py 218 0.077392 8 Br py
214 0.044161 8 Br px 221 0.032174 8 Br py
259 -0.028185 8 Br fyyy 261 -0.028143 8 Br fyzz
254 -0.026705 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645039D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.962117 8 Br dxx 234 -0.495065 8 Br dzz
232 -0.467490 8 Br dyy 230 -0.116254 8 Br dxy
231 0.097759 8 Br dxz 235 0.082814 8 Br dxx
240 -0.044973 8 Br dzz 238 -0.042618 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641873D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.669231 8 Br dxz 237 0.144309 8 Br dxz
233 -0.072923 8 Br dyz 229 -0.056284 8 Br dxx
234 0.055950 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.641573D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.667854 8 Br dxy 236 0.144633 8 Br dxy
232 -0.070358 8 Br dyy 229 0.067518 8 Br dxx
233 0.055502 8 Br dyz
Vector 24 Occ=2.000000D+00 E=-2.632659D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.843519 8 Br dyy 234 -0.828713 8 Br dzz
230 0.073810 8 Br dxy 238 0.072123 8 Br dyy
240 -0.070697 8 Br dzz 231 0.055718 8 Br dxz
233 0.029424 8 Br dyz
Vector 25 Occ=2.000000D+00 E=-2.632658D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.672497 8 Br dyz 239 0.142689 8 Br dyz
231 0.071677 8 Br dxz 230 -0.057163 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.082263D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506259 1 O s 10 0.357711 1 O s
2 -0.172260 1 O s 35 0.138958 2 C s
39 0.126125 2 C s 1 -0.111637 1 O s
155 0.101572 6 C s 40 0.088251 2 C px
389 0.088429 13 H s 68 -0.083115 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951403D-01
MO Center= -5.4D-01, -4.3D-02, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236268 6 C s 365 0.205724 12 C s
180 0.199526 7 C s 278 0.154022 9 C s
336 0.141191 11 C s 122 0.133712 5 C s
307 0.130919 10 C s 207 0.114477 8 Br s
35 0.103395 2 C s 93 0.103704 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438621D-01
MO Center= -4.9D-01, 6.3D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210005 4 C s 64 0.208227 3 C s
278 -0.183482 9 C s 180 -0.177300 7 C s
207 -0.171500 8 Br s 35 0.164363 2 C s
122 0.146633 5 C s 307 -0.134185 10 C s
209 -0.122719 8 Br s 68 0.087741 3 C s
Vector 29 Occ=2.000000D+00 E=-8.141938D-01
MO Center= 1.0D-01, -6.4D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360101 8 Br s 209 0.259399 8 Br s
336 -0.229249 11 C s 307 -0.176238 10 C s
365 -0.161237 12 C s 180 0.148418 7 C s
208 0.135119 8 Br s 122 0.125346 5 C s
340 -0.086016 11 C s 332 0.085132 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625223D-01
MO Center= -8.4D-01, 1.9D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227347 12 C s 278 -0.221970 9 C s
93 -0.205478 4 C s 307 -0.202544 10 C s
64 -0.180368 3 C s 151 0.159164 6 C s
207 0.106329 8 Br s 282 -0.085371 9 C s
361 -0.084374 12 C s 274 0.082767 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601762D-01
MO Center= -1.4D-01, 7.7D-01, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.320639 8 Br s 35 0.225049 2 C s
122 -0.220289 5 C s 209 0.220060 8 Br s
151 -0.212428 6 C s 64 0.176458 3 C s
208 0.126112 8 Br s 6 -0.104186 1 O s
126 -0.085077 5 C s 118 0.081492 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223127D-01
MO Center= -3.9D-01, -2.1D-01, -3.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265560 8 Br s 336 0.232022 11 C s
209 0.190007 8 Br s 180 -0.178218 7 C s
278 -0.168472 9 C s 122 0.157214 5 C s
35 -0.145872 2 C s 93 0.138690 4 C s
307 0.130752 10 C s 208 0.104768 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.527815D-01
MO Center= -1.3D+00, 7.6D-01, -6.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211448 3 C s 278 -0.187419 9 C s
122 -0.157850 5 C s 35 -0.146706 2 C s
68 0.125695 3 C s 151 0.119368 6 C s
7 -0.113679 1 O px 37 0.111382 2 C py
336 0.108887 11 C s 8 0.094725 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359434D-01
MO Center= -8.3D-01, 3.5D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233179 4 C s 307 -0.230767 10 C s
35 -0.122090 2 C s 180 0.116910 7 C s
151 -0.114421 6 C s 365 0.113871 12 C s
122 -0.108615 5 C s 338 0.096809 11 C py
124 0.095092 5 C py 336 0.091454 11 C s
Vector 35 Occ=2.000000D+00 E=-6.060776D-01
MO Center= -1.4D+00, 3.7D-01, -7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184071 7 C s 365 -0.182526 12 C s
7 0.170964 1 O px 207 -0.137398 8 Br s
152 0.134828 6 C px 336 0.132297 11 C s
11 0.127794 1 O px 3 0.117050 1 O px
36 -0.110261 2 C px 278 -0.097073 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593649D-01
MO Center= -1.2D+00, 5.3D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162830 11 C s 122 0.148477 5 C s
307 -0.137149 10 C s 93 -0.127468 4 C s
7 -0.120526 1 O px 8 0.110516 1 O py
182 -0.109482 7 C py 151 -0.107241 6 C s
279 0.105080 9 C px 390 0.093508 13 H s
Vector 37 Occ=2.000000D+00 E=-5.262404D-01
MO Center= -1.1D+00, 1.9D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123012 11 C px 65 0.117233 3 C px
367 0.114174 12 C py 450 0.101776 19 H s
94 -0.101061 4 C px 308 -0.098431 10 C px
180 0.097512 7 C s 207 -0.089871 8 Br s
420 -0.089916 16 H s 333 -0.089160 11 C px
Vector 38 Occ=2.000000D+00 E=-5.200676D-01
MO Center= -9.3D-01, 5.7D-01, -5.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153648 3 C py 280 -0.135607 9 C py
400 0.133896 14 H s 35 -0.127767 2 C s
124 -0.120972 5 C py 180 -0.119424 7 C s
430 0.111196 17 H s 62 0.110279 3 C py
338 0.110532 11 C py 64 0.107768 3 C s
Vector 39 Occ=2.000000D+00 E=-4.924846D-01
MO Center= -7.6D-01, 7.1D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140287 5 C px 7 -0.119065 1 O px
36 0.112919 2 C px 153 -0.113104 6 C py
309 -0.106065 10 C py 95 0.101035 4 C py
119 0.100850 5 C px 182 0.101215 7 C py
420 0.098488 16 H s 366 -0.096759 12 C px
Vector 40 Occ=2.000000D+00 E=-4.689053D-01
MO Center= -1.1D+00, 1.1D-01, -6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140073 9 C px 308 -0.134913 10 C px
366 0.132958 12 C px 94 0.125810 4 C px
152 -0.125410 6 C px 65 -0.105289 3 C px
7 0.104236 1 O px 275 0.097954 9 C px
304 -0.093898 10 C px 430 0.094117 17 H s
Vector 41 Occ=2.000000D+00 E=-4.484449D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156197 7 C py 66 -0.139521 3 C py
280 -0.139065 9 C py 367 -0.121392 12 C py
37 0.116319 2 C py 338 0.113103 11 C py
178 0.111634 7 C py 400 -0.110001 14 H s
62 -0.098851 3 C py 276 -0.098484 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360744D-01
MO Center= -2.1D+00, 1.1D+00, -9.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239886 1 O pz 13 0.209502 1 O pz
38 0.195165 2 C pz 5 0.163971 1 O pz
368 0.135982 12 C pz 34 0.126799 2 C pz
42 0.107859 2 C pz 67 0.101740 3 C pz
154 0.100846 6 C pz 364 0.086070 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.284058D-01
MO Center= -5.5D-01, -5.0D-01, -4.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191775 11 C px 181 0.174935 7 C px
220 -0.172492 8 Br px 217 -0.157279 8 Br px
450 -0.137105 19 H s 333 0.133258 11 C px
177 0.116008 7 C px 449 -0.115278 19 H s
184 0.106205 7 C s 207 -0.104674 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.218746D-01
MO Center= -8.9D-01, 8.1D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196256 4 C py 309 0.160261 10 C py
124 -0.154847 5 C py 91 0.138357 4 C py
410 0.121564 15 H s 99 0.118811 4 C py
305 0.112436 10 C py 120 -0.110952 5 C py
338 -0.107150 11 C py 409 0.107326 15 H s
Vector 45 Occ=2.000000D+00 E=-4.066369D-01
MO Center= -1.3D+00, 3.3D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181526 1 O py 10 -0.161475 1 O s
12 0.143742 1 O py 123 -0.140979 5 C px
4 0.127533 1 O py 6 -0.124078 1 O s
280 0.120340 9 C py 430 -0.113048 17 H s
420 -0.100518 16 H s 119 -0.099477 5 C px
Vector 46 Occ=2.000000D+00 E=-3.928012D-01
MO Center= -9.7D-01, -1.1D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220047 1 O pz 13 0.194218 1 O pz
183 -0.175825 7 C pz 5 0.150356 1 O pz
154 -0.142574 6 C pz 281 -0.132699 9 C pz
179 -0.112606 7 C pz 187 -0.112078 7 C pz
219 -0.101937 8 Br pz 310 -0.098428 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.876740D-01
MO Center= -7.9D-01, 7.4D-01, -4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.171976 4 C px 65 0.166010 3 C px
8 0.142801 1 O py 12 0.119317 1 O py
90 -0.119268 4 C px 61 0.117449 3 C px
123 0.114695 5 C px 220 0.113888 8 Br px
181 -0.108383 7 C px 7 0.106755 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596539D-01
MO Center= -7.9D-01, 3.0D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167198 2 C py 41 0.126805 2 C py
153 0.124811 6 C py 182 -0.123145 7 C py
338 0.123353 11 C py 367 -0.121286 12 C py
95 0.119463 4 C py 33 0.115867 2 C py
66 -0.113260 3 C py 124 -0.113001 5 C py
Vector 49 Occ=2.000000D+00 E=-3.509957D-01
MO Center= -5.5D-01, -1.7D-02, -4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150260 6 C px 366 -0.137269 12 C px
220 0.136239 8 Br px 337 0.126094 11 C px
217 0.122864 8 Br px 279 0.107517 9 C px
148 0.106481 6 C px 308 -0.104794 10 C px
450 -0.102740 19 H s 362 -0.096519 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392352D-01
MO Center= -7.5D-01, 1.1D+00, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192114 4 C pz 9 -0.167187 1 O pz
125 0.163152 5 C pz 13 -0.153809 1 O pz
67 0.141326 3 C pz 100 0.140036 4 C pz
92 0.124862 4 C pz 129 0.116382 5 C pz
281 -0.115376 9 C pz 5 -0.114640 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.215617D-01
MO Center= 3.0D-01, -8.1D-01, -1.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297113 8 Br pz 222 0.228277 8 Br pz
339 -0.172588 11 C pz 225 0.167748 8 Br pz
310 -0.137772 10 C pz 343 -0.128529 11 C pz
368 -0.121494 12 C pz 335 -0.113142 11 C pz
314 -0.104446 10 C pz 183 0.103572 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927500D-01
MO Center= 2.3D+00, -8.7D-01, 5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417201 8 Br py 221 0.342494 8 Br py
224 0.269809 8 Br py 215 -0.094965 8 Br py
186 -0.076264 7 C py 199 0.061100 7 C dxy
264 0.060538 8 Br fxxy 279 0.058680 9 C px
123 -0.058334 5 C px 269 0.058291 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.662319D-01
MO Center= -5.3D-02, 2.8D-01, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.256424 8 Br pz 222 0.196002 8 Br pz
225 0.177082 8 Br pz 154 -0.172484 6 C pz
67 0.150707 3 C pz 9 -0.143244 1 O pz
13 -0.136034 1 O pz 158 -0.128865 6 C pz
71 0.124665 3 C pz 183 -0.115150 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639752D-01
MO Center= -7.0D-01, -2.3D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.208876 12 C pz 281 0.192765 9 C pz
372 -0.163230 12 C pz 285 0.161126 9 C pz
96 0.149250 4 C pz 310 0.137093 10 C pz
364 -0.136377 12 C pz 154 -0.127208 6 C pz
277 0.127454 9 C pz 100 0.122089 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.199067D-01
MO Center= -8.0D-01, 5.7D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180584 5 C pz 129 0.166761 5 C pz
38 -0.163735 2 C pz 183 -0.153634 7 C pz
42 -0.149949 2 C pz 339 0.140986 11 C pz
13 0.139200 1 O pz 9 0.137471 1 O pz
67 -0.133399 3 C pz 71 -0.129172 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.741085D-02
MO Center= -8.1D-01, 3.9D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339981 7 C pz 347 0.310692 11 C pz
187 0.262411 7 C pz 343 0.246784 11 C pz
42 -0.243479 2 C pz 289 -0.209518 9 C pz
183 0.202486 7 C pz 129 -0.193747 5 C pz
339 0.188271 11 C pz 133 -0.186648 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.467801D-02
MO Center= -8.2D-01, 3.3D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418936 12 C pz 162 -0.379405 6 C pz
104 0.355436 4 C pz 75 -0.345355 3 C pz
318 -0.317918 10 C pz 289 0.295884 9 C pz
100 0.255603 4 C pz 314 -0.252697 10 C pz
158 -0.249274 6 C pz 372 0.243678 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.002545D-02
MO Center= -2.8D+00, 2.0D+00, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.673211 14 H s 74 -1.122349 3 C py
392 1.003148 13 H s 452 0.767261 19 H s
44 0.733126 2 C px 159 -0.701575 6 C s
160 0.703395 6 C px 374 -0.622463 12 C px
344 -0.605431 11 C s 43 -0.576486 2 C s
Vector 59 Occ=0.000000D+00 E=-1.377070D-02
MO Center= 1.2D+00, 1.3D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.726440 8 Br s 189 -1.110370 7 C px
402 -1.108979 14 H s 226 -0.847278 8 Br px
422 -0.788083 16 H s 161 0.743265 6 C py
74 0.682757 3 C py 188 -0.667482 7 C s
375 0.602012 12 C py 442 0.601356 18 H s
Vector 60 Occ=0.000000D+00 E=-1.024849D-04
MO Center= -1.3D-01, -2.0D+00, -3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.550446 7 C px 210 -3.054216 8 Br s
315 -2.477246 10 C s 442 2.393571 18 H s
432 2.165991 17 H s 287 -2.037418 9 C px
317 1.712865 10 C py 422 1.663899 16 H s
72 -1.496257 3 C s 188 1.305502 7 C s
Vector 61 Occ=0.000000D+00 E= 4.122140D-03
MO Center= -9.2D-01, 2.6D+00, -4.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.072268 15 H s 103 -1.886756 4 C py
402 1.465439 14 H s 452 -1.362376 19 H s
44 -1.318954 2 C px 102 -1.305280 4 C px
375 -1.311713 12 C py 442 -1.231394 18 H s
392 -1.006840 13 H s 161 -0.936178 6 C py
Vector 62 Occ=0.000000D+00 E= 1.585185D-02
MO Center= -6.6D-01, 5.7D-01, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.755467 6 C pz 133 0.749909 5 C pz
191 0.637562 7 C pz 46 0.360720 2 C pz
42 0.345153 2 C pz 347 0.339580 11 C pz
104 -0.325855 4 C pz 289 -0.313604 9 C pz
129 0.281720 5 C pz 158 -0.250378 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.119403D-02
MO Center= -7.3D-01, -1.6D+00, -5.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.832275 17 H s 288 2.870191 9 C py
442 -2.724307 18 H s 210 -2.437124 8 Br s
287 -2.310927 9 C px 452 -2.244321 19 H s
412 -2.125860 15 H s 317 -2.097229 10 C py
189 2.078422 7 C px 101 1.924316 4 C s
Vector 64 Occ=0.000000D+00 E= 2.429093D-02
MO Center= -6.2D-01, 9.2D-01, -3.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.747155 16 H s 402 -3.689620 14 H s
131 -3.398357 5 C px 345 3.329629 11 C px
452 3.266749 19 H s 374 -2.283608 12 C px
74 2.181241 3 C py 442 -1.878109 18 H s
73 -1.863489 3 C px 432 -1.842464 17 H s
Vector 65 Occ=0.000000D+00 E= 4.063522D-02
MO Center= -5.8D-01, 1.1D+00, -7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.647572 14 H s 74 -2.662789 3 C py
101 2.387111 4 C s 210 2.282984 8 Br s
412 -1.846116 15 H s 392 -1.758683 13 H s
345 1.407566 11 C px 442 -1.412947 18 H s
44 -1.377412 2 C px 130 1.333348 5 C s
Vector 66 Occ=0.000000D+00 E= 4.232954D-02
MO Center= 2.4D-01, -2.9D-01, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.695043 12 C pz 162 -1.348534 6 C pz
191 1.215210 7 C pz 347 -1.086012 11 C pz
228 -1.000735 8 Br pz 289 -0.886003 9 C pz
46 -0.881530 2 C pz 219 0.525339 8 Br pz
225 0.465792 8 Br pz 318 0.421539 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.840788D-02
MO Center= -4.6D-01, -1.2D+00, -4.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.926337 19 H s 210 4.722834 8 Br s
442 4.427750 18 H s 189 -3.273550 7 C px
345 -3.220371 11 C px 130 -3.142640 5 C s
317 3.057923 10 C py 422 3.058923 16 H s
131 -2.902531 5 C px 315 2.691670 10 C s
Vector 68 Occ=0.000000D+00 E= 5.185473D-02
MO Center= 5.1D-01, 7.5D-01, 1.2D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.253593 15 H s 210 4.764009 8 Br s
402 -4.397737 14 H s 189 -4.293715 7 C px
432 3.850623 17 H s 103 -3.650943 4 C py
422 -3.478806 16 H s 74 2.531724 3 C py
442 -2.540041 18 H s 131 2.036131 5 C px
Vector 69 Occ=0.000000D+00 E= 6.321101D-02
MO Center= -1.0D-01, 6.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.713392 12 C pz 228 1.241827 8 Br pz
347 -1.233969 11 C pz 46 -0.947066 2 C pz
75 -0.803881 3 C pz 318 0.743139 10 C pz
191 -0.726050 7 C pz 104 0.542959 4 C pz
219 -0.485123 8 Br pz 225 -0.471541 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.657824D-02
MO Center= -6.9D-01, 1.3D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.435229 10 C pz 104 1.412843 4 C pz
289 -1.321134 9 C pz 191 1.302582 7 C pz
46 1.202316 2 C pz 75 -1.168301 3 C pz
376 -0.496137 12 C pz 228 -0.446909 8 Br pz
162 -0.419483 6 C pz 133 -0.338660 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.914068D-02
MO Center= -7.6D-01, 4.2D-01, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.257822 6 C pz 376 -4.055268 12 C pz
191 -2.675619 7 C pz 46 2.545471 2 C pz
133 -1.849220 5 C pz 347 1.676231 11 C pz
75 -1.658825 3 C pz 289 1.584274 9 C pz
104 0.439082 4 C pz 225 0.414424 8 Br pz
Vector 72 Occ=0.000000D+00 E= 7.316651D-02
MO Center= -1.9D-02, 3.3D-01, -2.4D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.287841 8 Br s 189 -5.761151 7 C px
44 4.279262 2 C px 188 -4.253633 7 C s
102 3.358331 4 C px 412 -3.005469 15 H s
373 -2.930267 12 C s 315 2.902843 10 C s
226 -2.757082 8 Br px 130 -2.622251 5 C s
Vector 73 Occ=0.000000D+00 E= 7.830929D-02
MO Center= 9.6D-02, -2.3D-01, -1.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.026694 10 C s 189 4.994818 7 C px
442 4.546170 18 H s 402 -4.025066 14 H s
317 3.778749 10 C py 412 3.721473 15 H s
188 3.486924 7 C s 287 -3.358127 9 C px
74 2.884427 3 C py 130 2.781557 5 C s
Vector 74 Occ=0.000000D+00 E= 8.637439D-02
MO Center= -4.5D-01, 6.6D-01, -3.7D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.322946 10 C s 210 -6.561954 8 Br s
101 -6.500869 4 C s 189 5.886634 7 C px
73 5.023364 3 C px 344 4.338820 11 C s
130 -4.075695 5 C s 422 -3.766335 16 H s
316 2.409601 10 C px 72 2.284202 3 C s
Vector 75 Occ=0.000000D+00 E= 9.057740D-02
MO Center= -2.0D+00, 1.6D+00, -8.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.506379 7 C px 160 -5.439993 6 C px
44 -5.373461 2 C px 374 4.911587 12 C px
210 -4.802774 8 Br s 402 -4.282042 14 H s
74 4.160861 3 C py 161 3.622276 6 C py
422 -3.246982 16 H s 344 3.098639 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003812D-01
MO Center= 2.7D-01, -1.7D-01, -1.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.917030 10 C s 210 -7.953720 8 Br s
130 -7.057444 5 C s 101 -6.481049 4 C s
102 5.005309 4 C px 422 4.823331 16 H s
412 -4.186597 15 H s 344 4.157716 11 C s
373 -3.930105 12 C s 72 3.662416 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041408D-01
MO Center= -3.5D-01, -8.0D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.872458 12 C pz 162 3.580465 6 C pz
46 2.834032 2 C pz 347 2.076447 11 C pz
133 -2.062911 5 C pz 191 -1.552976 7 C pz
75 -1.532953 3 C pz 228 1.098619 8 Br pz
318 -1.088505 10 C pz 104 0.930645 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089814D-01
MO Center= -9.0D-01, 4.0D+00, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.568980 15 H s 402 5.747554 14 H s
103 -5.463570 4 C py 74 -4.269949 3 C py
375 -4.087938 12 C py 161 -3.766844 6 C py
102 -3.450238 4 C px 315 -3.174775 10 C s
72 -3.001171 3 C s 44 -2.975288 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111532D-01
MO Center= -1.5D+00, -3.1D+00, -9.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.700792 10 C s 189 8.883678 7 C px
317 7.138086 10 C py 442 7.069406 18 H s
287 -6.931907 9 C px 210 -6.042110 8 Br s
72 -5.285742 3 C s 432 4.858233 17 H s
344 -4.189393 11 C s 346 -3.522171 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114741D-01
MO Center= -1.9D-01, 7.9D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.363922 6 C pz 191 -2.325876 7 C pz
133 -1.972532 5 C pz 289 1.751290 9 C pz
376 -1.386599 12 C pz 75 1.190761 3 C pz
318 -0.708555 10 C pz 228 0.676244 8 Br pz
104 0.474135 4 C pz 71 -0.424047 3 C pz
Vector 81 Occ=0.000000D+00 E= 1.155791D-01
MO Center= -2.7D-01, 9.7D-02, -3.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.116315 10 C s 101 -14.437393 4 C s
130 -11.294054 5 C s 73 11.164424 3 C px
287 9.174236 9 C px 72 9.009574 3 C s
344 8.045579 11 C s 210 7.804010 8 Br s
188 -7.752088 7 C s 373 -6.967733 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245431D-01
MO Center= -7.6D-01, 2.5D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.897977 12 C pz 104 1.765740 4 C pz
347 1.493894 11 C pz 191 -1.292217 7 C pz
133 -0.786958 5 C pz 75 -0.688491 3 C pz
162 0.671934 6 C pz 228 0.480002 8 Br pz
318 0.338869 10 C pz 100 -0.301113 4 C pz
Vector 83 Occ=0.000000D+00 E= 1.302481D-01
MO Center= -1.6D+00, -1.6D+00, -8.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.149996 17 H s 288 9.314147 9 C py
345 -9.197268 11 C px 452 -8.798794 19 H s
103 5.183181 4 C py 161 4.868471 6 C py
287 -4.350089 9 C px 131 4.073170 5 C px
412 -3.529992 15 H s 130 3.512311 5 C s
Vector 84 Occ=0.000000D+00 E= 1.323418D-01
MO Center= -6.3D-01, 4.8D-01, -4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.633618 4 C pz 75 -3.101306 3 C pz
318 -3.096630 10 C pz 162 3.055663 6 C pz
133 -2.908502 5 C pz 289 2.402200 9 C pz
376 -2.231784 12 C pz 347 2.187937 11 C pz
46 1.816171 2 C pz 191 -1.535416 7 C pz
Vector 85 Occ=0.000000D+00 E= 1.348268D-01
MO Center= -7.7D-01, -1.0D+00, -5.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.621989 7 C px 345 -5.614933 11 C px
210 -5.484270 8 Br s 374 5.358439 12 C px
160 -4.830491 6 C px 316 4.768613 10 C px
344 4.689011 11 C s 44 -4.343651 2 C px
287 -4.036884 9 C px 402 3.892907 14 H s
Vector 86 Occ=0.000000D+00 E= 1.370603D-01
MO Center= 1.3D-01, 2.2D+00, -8.3D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.272866 16 H s 74 8.035730 3 C py
402 -7.436808 14 H s 131 -6.740947 5 C px
189 -5.435368 7 C px 130 -4.628221 5 C s
374 -4.588112 12 C px 103 -3.988898 4 C py
210 3.780121 8 Br s 45 -3.393930 2 C py
Vector 87 Occ=0.000000D+00 E= 1.506292D-01
MO Center= -1.2D+00, 4.8D-01, -6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.629158 2 C pz 376 -4.531694 12 C pz
75 -2.995911 3 C pz 289 2.542717 9 C pz
191 -1.939758 7 C pz 162 1.293889 6 C pz
318 -1.157007 10 C pz 133 1.045412 5 C pz
347 0.799191 11 C pz 104 0.612161 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.518787D-01
MO Center= -1.1D+00, 1.2D+00, -5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.877233 8 Br s 44 4.212069 2 C px
432 4.101533 17 H s 73 -3.252835 3 C px
412 3.238397 15 H s 422 -2.912446 16 H s
402 -2.783290 14 H s 374 -2.434395 12 C px
288 2.254940 9 C py 103 -2.193998 4 C py
Vector 89 Occ=0.000000D+00 E= 1.535120D-01
MO Center= 1.4D-01, 1.3D+00, -9.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.670511 10 C s 412 -6.574341 15 H s
130 -5.830795 5 C s 422 5.835795 16 H s
103 5.236601 4 C py 131 -5.061092 5 C px
102 4.770773 4 C px 344 3.722032 11 C s
101 -3.349098 4 C s 72 3.168888 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589367D-01
MO Center= -9.6D-01, -8.7D-01, -6.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.297215 5 C s 315 -10.191551 10 C s
442 -9.970704 18 H s 317 -9.195095 10 C py
101 9.130007 4 C s 432 7.726758 17 H s
422 -7.609803 16 H s 102 -7.525264 4 C px
287 -7.448455 9 C px 452 6.474848 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698359D-01
MO Center= -6.6D-01, 1.2D+00, -3.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.089789 4 C s 422 10.607471 16 H s
103 9.314418 4 C py 131 -8.810413 5 C px
412 -8.436209 15 H s 315 -7.959684 10 C s
345 7.538464 11 C px 74 -7.412534 3 C py
72 -7.367535 3 C s 344 -6.614667 11 C s
Vector 92 Occ=0.000000D+00 E= 1.739065D-01
MO Center= -8.9D-01, -5.1D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.130151 11 C pz 376 -3.643127 12 C pz
191 3.042953 7 C pz 318 -2.627646 10 C pz
75 1.396918 3 C pz 228 -0.724166 8 Br pz
104 -0.643945 4 C pz 162 -0.640124 6 C pz
46 -0.616334 2 C pz 133 0.492414 5 C pz
Vector 93 Occ=0.000000D+00 E= 1.764692D-01
MO Center= -2.5D-02, -1.0D+00, -3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.289829 8 Br s 189 -5.231164 7 C px
317 5.087593 10 C py 288 -4.293403 9 C py
374 -4.049307 12 C px 442 3.978264 18 H s
452 -3.985279 19 H s 345 -3.658370 11 C px
287 -3.400983 9 C px 188 -3.377474 7 C s
Vector 94 Occ=0.000000D+00 E= 1.852150D-01
MO Center= -4.7D-01, 5.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.413135 10 C s 101 -14.874007 4 C s
72 12.521532 3 C s 130 -12.381950 5 C s
287 10.579535 9 C px 373 -9.299392 12 C s
73 8.726298 3 C px 188 -8.622604 7 C s
102 8.261971 4 C px 344 7.805410 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863309D-01
MO Center= -9.3D-01, -4.3D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.182934 10 C s 288 10.265606 9 C py
161 9.881329 6 C py 346 9.377674 11 C py
188 -9.135878 7 C s 74 -8.341567 3 C py
375 -8.135567 12 C py 317 -8.094912 10 C py
103 7.591700 4 C py 45 7.045166 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930629D-01
MO Center= -1.8D-01, 6.7D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.142275 4 C pz 75 4.040667 3 C pz
133 4.021538 5 C pz 46 -3.627069 2 C pz
289 2.941065 9 C pz 318 -2.677067 10 C pz
162 -2.545887 6 C pz 376 2.114538 12 C pz
347 1.701042 11 C pz 191 -1.514476 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.944168D-01
MO Center= -6.5D-01, 9.0D-01, -5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.305606 8 Br s 189 14.897074 7 C px
44 -11.552401 2 C px 188 7.454052 7 C s
72 -7.001986 3 C s 374 6.183171 12 C px
102 -6.061096 4 C px 130 5.834633 5 C s
315 -5.738755 10 C s 74 -5.617329 3 C py
Vector 98 Occ=0.000000D+00 E= 2.022464D-01
MO Center= -8.5D-01, -5.5D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.782057 7 C pz 289 -4.924550 9 C pz
318 4.297650 10 C pz 46 4.086102 2 C pz
75 -3.073805 3 C pz 347 -2.933435 11 C pz
104 2.685650 4 C pz 133 -2.320055 5 C pz
376 -2.249641 12 C pz 228 -0.665964 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.087915D-01
MO Center= 3.4D-01, -1.3D-01, -9.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.122232 7 C px 315 -13.874665 10 C s
210 -13.471265 8 Br s 188 10.070974 7 C s
130 9.339146 5 C s 373 9.139026 12 C s
72 -8.414889 3 C s 102 -8.265547 4 C px
287 -7.953897 9 C px 101 7.211667 4 C s
Vector 100 Occ=0.000000D+00 E= 2.203631D-01
MO Center= -4.3D-01, 8.5D-01, -3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.306792 8 Br s 189 -7.476468 7 C px
73 5.853274 3 C px 161 -5.766913 6 C py
44 -5.625504 2 C px 103 -5.208206 4 C py
317 4.570435 10 C py 132 4.485868 5 C py
344 -4.264080 11 C s 130 -4.225431 5 C s
Vector 101 Occ=0.000000D+00 E= 2.210157D-01
MO Center= 9.7D-01, 8.7D-02, 4.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 17.435721 6 C pz 376 -12.618967 12 C pz
191 -9.840353 7 C pz 133 -8.208850 5 C pz
347 4.809151 11 C pz 289 4.686566 9 C pz
104 4.378131 4 C pz 46 4.133716 2 C pz
318 -3.265950 10 C pz 75 -3.102937 3 C pz
Vector 102 Occ=0.000000D+00 E= 2.249978D-01
MO Center= 8.9D-02, 2.6D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 32.000783 10 C s 101 -22.324111 4 C s
130 -19.934735 5 C s 72 16.604402 3 C s
344 16.614707 11 C s 287 13.073520 9 C px
190 10.365587 7 C py 73 10.192803 3 C px
346 9.955937 11 C py 373 -9.728088 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267881D-01
MO Center= 1.6D-01, 2.2D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.213145 6 C pz 376 -9.069575 12 C pz
191 -6.366982 7 C pz 347 3.791915 11 C pz
46 2.216518 2 C pz 289 2.163685 9 C pz
318 -1.552549 10 C pz 251 -1.313104 8 Br dyz
104 -1.199749 4 C pz 133 -0.965948 5 C pz
Vector 104 Occ=0.000000D+00 E= 2.324763D-01
MO Center= -4.6D-01, 3.0D-02, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.259690 10 C s 101 -26.678751 4 C s
130 -23.093697 5 C s 72 19.257181 3 C s
190 14.935402 7 C py 344 14.934769 11 C s
73 13.561460 3 C px 373 -13.557379 12 C s
287 13.171579 9 C px 188 -11.549018 7 C s
Vector 105 Occ=0.000000D+00 E= 2.371944D-01
MO Center= -3.7D-01, 7.4D-02, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.727771 10 C s 374 9.718471 12 C px
101 -9.104064 4 C s 160 -8.144582 6 C px
344 7.610391 11 C s 131 6.644884 5 C px
73 6.590853 3 C px 189 6.398430 7 C px
159 5.561070 6 C s 287 4.853176 9 C px
Vector 106 Occ=0.000000D+00 E= 2.423070D-01
MO Center= -6.3D-01, 7.9D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.202385 10 C s 101 17.022254 4 C s
189 -14.770017 7 C px 130 12.640684 5 C s
210 9.098549 8 Br s 375 -8.842928 12 C py
344 -8.691810 11 C s 72 -6.427052 3 C s
316 -6.325532 10 C px 73 -5.887440 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449257D-01
MO Center= -1.2D+00, -6.0D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.464478 7 C px 315 -8.207020 10 C s
317 7.818112 10 C py 375 7.409272 12 C py
287 -6.873877 9 C px 346 -5.913691 11 C py
345 5.741143 11 C px 210 -5.319325 8 Br s
422 -5.315821 16 H s 130 5.053838 5 C s
Vector 108 Occ=0.000000D+00 E= 2.581139D-01
MO Center= -9.6D-01, 6.1D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.327505 10 C s 101 -15.855890 4 C s
161 13.789412 6 C py 130 -10.339411 5 C s
188 -10.318110 7 C s 72 10.248079 3 C s
288 9.281920 9 C py 344 9.318419 11 C s
373 -8.339119 12 C s 287 7.440701 9 C px
Vector 109 Occ=0.000000D+00 E= 2.622338D-01
MO Center= -1.3D+00, 7.3D-01, -8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.394086 10 C s 189 -18.715546 7 C px
130 -17.952611 5 C s 72 16.134335 3 C s
287 15.810612 9 C px 101 -15.222602 4 C s
160 14.644988 6 C px 373 -13.405256 12 C s
374 -11.605979 12 C px 73 11.244545 3 C px
Vector 110 Occ=0.000000D+00 E= 2.631419D-01
MO Center= 1.2D+00, -4.5D-01, 8.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.745059 6 C pz 315 -3.372556 10 C s
376 -2.728801 12 C pz 189 2.511056 7 C px
130 2.429966 5 C s 101 2.261056 4 C s
72 -2.222024 3 C s 287 -2.208593 9 C px
289 1.900272 9 C pz 373 1.845539 12 C s
Vector 111 Occ=0.000000D+00 E= 2.772472D-01
MO Center= -2.6D-01, -1.5D-01, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.417534 10 C s 344 15.793688 11 C s
101 -15.096873 4 C s 161 15.030438 6 C py
287 12.603149 9 C px 45 12.061124 2 C py
346 11.526345 11 C py 73 10.966490 3 C px
188 -10.944472 7 C s 131 10.869758 5 C px
Vector 112 Occ=0.000000D+00 E= 2.825001D-01
MO Center= -1.7D+00, 7.4D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.017825 2 C pz 376 -6.833692 12 C pz
75 -3.284765 3 C pz 17 -2.517146 1 O pz
347 2.309550 11 C pz 162 2.068184 6 C pz
104 1.729048 4 C pz 133 -1.403437 5 C pz
225 1.175418 8 Br pz 318 -1.130899 10 C pz
Vector 113 Occ=0.000000D+00 E= 2.837519D-01
MO Center= -1.3D+00, 8.5D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -10.213442 12 C px 44 9.577138 2 C px
189 -9.252649 7 C px 160 9.106022 6 C px
73 -8.525274 3 C px 39 5.917332 2 C s
101 5.656024 4 C s 315 -4.619783 10 C s
132 -4.305196 5 C py 286 4.151981 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915727D-01
MO Center= -1.3D+00, -6.2D-02, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.171336 4 C s 315 -16.428635 10 C s
130 11.565182 5 C s 344 -10.887823 11 C s
189 -10.753067 7 C px 74 -10.151349 3 C py
103 10.050439 4 C py 72 -9.543275 3 C s
316 -8.506675 10 C px 73 -7.500529 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978723D-01
MO Center= -4.0D-01, 7.7D-01, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.617029 10 C s 101 -15.607023 4 C s
130 -15.289961 5 C s 375 10.351370 12 C py
102 10.226047 4 C px 73 8.807886 3 C px
344 8.826689 11 C s 190 8.598295 7 C py
72 7.251401 3 C s 316 7.174508 10 C px
Vector 116 Occ=0.000000D+00 E= 3.029743D-01
MO Center= -4.1D-01, -1.3D-01, -4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.191859 2 C px 375 9.608172 12 C py
189 -9.503155 7 C px 345 -8.244265 11 C px
160 8.128505 6 C px 374 -8.097606 12 C px
102 7.790831 4 C px 315 7.637898 10 C s
103 7.595947 4 C py 130 -7.326802 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152907D-01
MO Center= 5.0D-01, 3.2D-01, -1.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 29.248085 10 C s 130 -17.722500 5 C s
287 16.219093 9 C px 72 14.802396 3 C s
102 13.257299 4 C px 101 -13.188729 4 C s
373 -12.625896 12 C s 188 -12.007522 7 C s
189 -10.647877 7 C px 210 10.472265 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.153414D-01
MO Center= -8.3D-01, 3.3D-01, -5.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 12.680500 3 C py 315 12.553459 10 C s
130 -11.932367 5 C s 131 -11.639635 5 C px
101 -11.199400 4 C s 375 10.492321 12 C py
317 9.667341 10 C py 287 9.529740 9 C px
72 9.404577 3 C s 102 8.862375 4 C px
Vector 119 Occ=0.000000D+00 E= 3.243496D-01
MO Center= -1.5D+00, -6.2D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.405759 10 C s 101 -18.082627 4 C s
130 -15.447479 5 C s 317 14.907328 10 C py
344 14.637277 11 C s 73 14.524973 3 C px
316 13.201243 10 C px 442 11.697477 18 H s
374 10.502952 12 C px 45 10.205694 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266608D-01
MO Center= -1.2D+00, -1.4D-02, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.484188 4 C s 210 -8.895685 8 Br s
130 7.935214 5 C s 14 -7.592806 1 O s
103 7.526632 4 C py 317 -7.519076 10 C py
190 -7.014649 7 C py 72 -6.936054 3 C s
288 6.425526 9 C py 74 -6.382094 3 C py
Vector 121 Occ=0.000000D+00 E= 3.290163D-01
MO Center= 1.2D+00, -6.4D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.307697 8 Br pz 191 4.025241 7 C pz
219 -3.021589 8 Br pz 46 2.747749 2 C pz
162 -2.330585 6 C pz 272 2.186070 8 Br fzzz
376 -2.166608 12 C pz 265 2.105286 8 Br fxxz
270 2.111826 8 Br fyyz 216 -1.835333 8 Br pz
Vector 122 Occ=0.000000D+00 E= 3.398551D-01
MO Center= -1.4D-01, 6.7D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.899642 6 C py 190 -8.896032 7 C py
103 8.096815 4 C py 288 7.827238 9 C py
130 6.818929 5 C s 101 6.495077 4 C s
132 -6.408807 5 C py 282 -6.377595 9 C s
72 -5.938227 3 C s 432 5.380082 17 H s
Vector 123 Occ=0.000000D+00 E= 3.486077D-01
MO Center= 4.8D-01, -4.3D-01, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.854799 7 C px 374 7.604106 12 C px
160 -7.539118 6 C px 184 -5.918301 7 C s
344 5.066197 11 C s 159 4.725873 6 C s
188 4.668214 7 C s 210 -4.576016 8 Br s
14 -4.405937 1 O s 44 -4.425302 2 C px
Vector 124 Occ=0.000000D+00 E= 3.614219D-01
MO Center= -2.3D-01, 4.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.479622 7 C px 317 8.555812 10 C py
375 8.534893 12 C py 14 -7.810029 1 O s
188 7.567391 7 C s 346 -7.422783 11 C py
422 -7.294818 16 H s 126 7.163191 5 C s
160 -6.751817 6 C px 374 6.765122 12 C px
Vector 125 Occ=0.000000D+00 E= 3.653277D-01
MO Center= -6.6D-01, 2.2D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.465510 10 C s 131 -6.504316 5 C px
422 6.295810 16 H s 375 -5.498791 12 C py
374 5.413561 12 C px 344 5.241655 11 C s
161 4.868021 6 C py 45 4.834128 2 C py
44 -4.548400 2 C px 189 4.100692 7 C px
Vector 126 Occ=0.000000D+00 E= 3.782691D-01
MO Center= -1.1D+00, 3.5D-01, -6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.550217 8 Br s 189 14.385597 7 C px
103 10.919701 4 C py 14 9.792935 1 O s
101 9.488083 4 C s 375 -9.398014 12 C py
315 -8.063813 10 C s 130 7.718762 5 C s
345 7.586033 11 C px 44 7.511969 2 C px
Vector 127 Occ=0.000000D+00 E= 3.939715D-01
MO Center= -7.2D-01, -2.9D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.140687 7 C px 210 -19.753253 8 Br s
374 10.363216 12 C px 44 -9.756376 2 C px
160 -8.657561 6 C px 188 8.296526 7 C s
102 -7.493996 4 C px 72 -7.079827 3 C s
311 -6.844191 10 C s 16 -5.560435 1 O py
Vector 128 Occ=0.000000D+00 E= 4.100224D-01
MO Center= -4.9D-01, 5.1D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.173830 7 C px 44 -8.893045 2 C px
210 -8.018627 8 Br s 374 7.784003 12 C px
160 -7.580923 6 C px 14 -5.536606 1 O s
373 4.343846 12 C s 188 4.086869 7 C s
159 3.807047 6 C s 131 3.610014 5 C px
Vector 129 Occ=0.000000D+00 E= 4.250063D-01
MO Center= -6.3D-01, -6.2D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.408121 12 C px 155 7.705477 6 C s
160 7.494749 6 C px 131 -6.026492 5 C px
344 -5.823203 11 C s 369 5.847797 12 C s
14 -5.479542 1 O s 345 5.149205 11 C px
375 4.720617 12 C py 422 4.290853 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306913D-01
MO Center= -7.2D-01, 1.0D+00, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.185002 10 C s 101 -13.139447 4 C s
130 -9.609160 5 C s 72 8.799913 3 C s
375 8.730378 12 C py 344 8.505834 11 C s
155 -7.230754 6 C s 102 6.616849 4 C px
316 6.530943 10 C px 190 6.482144 7 C py
Vector 131 Occ=0.000000D+00 E= 4.339514D-01
MO Center= -6.8D-01, -2.1D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.959940 8 Br s 288 -6.642761 9 C py
315 -5.998929 10 C s 14 -5.155087 1 O s
97 5.072571 4 C s 391 4.786658 13 H s
189 -4.737285 7 C px 282 4.642546 9 C s
161 -4.589735 6 C py 346 -4.204829 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480315D-01
MO Center= -9.4D-02, 6.0D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.765782 8 Br s 189 -13.920311 7 C px
188 -8.206092 7 C s 155 6.932778 6 C s
374 -6.265769 12 C px 72 5.757039 3 C s
373 -5.661380 12 C s 315 5.527281 10 C s
44 4.944304 2 C px 68 -4.922280 3 C s
Vector 133 Occ=0.000000D+00 E= 4.647228D-01
MO Center= -9.0D-01, 9.1D-01, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.155756 2 C px 39 -7.680785 2 C s
14 6.603630 1 O s 315 -5.425498 10 C s
73 -5.261464 3 C px 184 5.175576 7 C s
131 -5.006874 5 C px 374 -4.824561 12 C px
189 4.666267 7 C px 287 -4.180812 9 C px
Vector 134 Occ=0.000000D+00 E= 4.725042D-01
MO Center= -4.0D-01, 6.7D-01, -3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.848973 7 C pz 162 2.786666 6 C pz
376 -1.372358 12 C pz 133 -1.155421 5 C pz
46 1.019022 2 C pz 289 1.019374 9 C pz
75 -0.738880 3 C pz 225 0.648254 8 Br pz
265 -0.527474 8 Br fxxz 219 0.500865 8 Br pz
Vector 135 Occ=0.000000D+00 E= 4.740345D-01
MO Center= -4.6D-01, -4.7D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.751820 12 C s 160 9.268032 6 C px
189 -6.474737 7 C px 374 -5.982576 12 C px
282 -5.189607 9 C s 287 5.149146 9 C px
14 -5.066405 1 O s 131 -4.895786 5 C px
68 4.789536 3 C s 223 4.589941 8 Br px
Vector 136 Occ=0.000000D+00 E= 4.754961D-01
MO Center= -1.2D+00, 1.5D-01, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.070009 10 C s 344 7.417506 11 C s
101 -7.025665 4 C s 374 6.903961 12 C px
155 -6.346759 6 C s 73 6.074564 3 C px
161 5.544665 6 C py 130 -5.176661 5 C s
160 -5.075755 6 C px 45 4.865009 2 C py
Vector 137 Occ=0.000000D+00 E= 4.853629D-01
MO Center= -7.5D-01, 1.1D+00, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.482436 10 C s 130 -9.862866 5 C s
160 9.710497 6 C px 72 9.186673 3 C s
44 8.282641 2 C px 101 -7.759275 4 C s
287 7.472993 9 C px 374 -7.504024 12 C px
210 -7.130216 8 Br s 190 6.255063 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913786D-01
MO Center= -1.1D-01, -2.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.597439 7 C px 210 -17.231234 8 Br s
344 6.306657 11 C s 188 6.130240 7 C s
422 -6.011631 16 H s 282 5.604703 9 C s
160 -5.559639 6 C px 288 5.119253 9 C py
374 5.131069 12 C px 223 5.087394 8 Br px
Vector 139 Occ=0.000000D+00 E= 4.981434D-01
MO Center= -1.1D+00, 2.1D-02, -4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.552506 11 C s 39 -6.523685 2 C s
126 5.745757 5 C s 184 -5.597900 7 C s
311 -5.158862 10 C s 315 -4.154094 10 C s
101 3.965586 4 C s 282 3.730803 9 C s
74 -3.702460 3 C py 103 3.696645 4 C py
Vector 140 Occ=0.000000D+00 E= 4.989360D-01
MO Center= -9.8D-01, 9.7D-02, -6.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.216171 2 C pz 162 1.089963 6 C pz
75 -0.920500 3 C pz 133 -0.898278 5 C pz
191 0.856714 7 C pz 126 -0.832597 5 C s
315 0.808416 10 C s 225 -0.796961 8 Br pz
376 -0.782987 12 C pz 39 0.696024 2 C s
Vector 141 Occ=0.000000D+00 E= 5.052672D-01
MO Center= -5.8D-01, 1.3D+00, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.240956 5 C s 315 -8.449680 10 C s
97 -5.843864 4 C s 184 -5.659627 7 C s
101 5.241446 4 C s 161 -5.081785 6 C py
422 5.094237 16 H s 14 -4.951318 1 O s
103 4.523777 4 C py 288 -4.175125 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252426D-01
MO Center= -1.2D+00, 2.0D+00, -5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.981803 3 C pz 191 0.836135 7 C pz
75 -0.761627 3 C pz 162 -0.745230 6 C pz
100 0.631938 4 C pz 67 -0.599595 3 C pz
376 -0.493031 12 C pz 42 0.472958 2 C pz
46 0.458020 2 C pz 96 -0.416120 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.319995D-01
MO Center= -6.3D-01, -1.6D+00, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.673960 12 C pz 162 -1.305911 6 C pz
46 -1.235871 2 C pz 314 -0.906823 10 C pz
285 -0.873662 9 C pz 318 0.816929 10 C pz
347 -0.769926 11 C pz 75 0.746232 3 C pz
191 0.666585 7 C pz 281 0.526966 9 C pz
Vector 144 Occ=0.000000D+00 E= 5.367402D-01
MO Center= -1.2D+00, 3.2D-01, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.531534 10 C s 282 -7.206268 9 C s
126 -6.731549 5 C s 97 6.624499 4 C s
157 5.436523 6 C py 371 -5.441859 12 C py
422 -5.212544 16 H s 131 5.020660 5 C px
68 -4.793130 3 C s 184 4.439607 7 C s
Vector 145 Occ=0.000000D+00 E= 5.436624D-01
MO Center= -1.6D+00, 3.6D-01, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.843395 10 C s 101 -15.109712 4 C s
130 -14.000717 5 C s 72 9.692971 3 C s
340 9.024040 11 C s 311 -8.924213 10 C s
73 8.866081 3 C px 373 -8.393696 12 C s
287 7.185040 9 C px 344 7.013488 11 C s
Vector 146 Occ=0.000000D+00 E= 5.442727D-01
MO Center= -6.3D-01, 5.0D-02, -3.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.120172 6 C pz 191 -1.047372 7 C pz
46 -0.975826 2 C pz 376 0.699525 12 C pz
267 0.692548 8 Br fxyz 343 -0.674043 11 C pz
285 0.668253 9 C pz 129 -0.650980 5 C pz
315 -0.524993 10 C s 71 0.474145 3 C pz
Vector 147 Occ=0.000000D+00 E= 5.556720D-01
MO Center= -9.2D-01, 3.8D-01, -6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.416288 10 C s 39 6.814088 2 C s
156 6.251692 6 C px 370 6.238700 12 C px
210 5.405102 8 Br s 186 -5.081836 7 C py
41 -4.951015 2 C py 101 -4.879901 4 C s
130 -4.817812 5 C s 282 -4.393806 9 C s
Vector 148 Occ=0.000000D+00 E= 5.630170D-01
MO Center= -8.7D-01, 8.8D-01, -5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.997528 7 C px 97 -9.605082 4 C s
68 9.404531 3 C s 160 9.107205 6 C px
340 8.985271 11 C s 374 -8.548494 12 C px
126 7.335289 5 C s 344 -6.027383 11 C s
131 -5.506805 5 C px 210 4.704861 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.651524D-01
MO Center= -7.3D-01, 1.6D+00, -4.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.169934 12 C pz 162 3.948334 6 C pz
191 -2.753645 7 C pz 46 2.339291 2 C pz
75 -2.067551 3 C pz 104 1.687758 4 C pz
289 1.609768 9 C pz 347 1.231424 11 C pz
100 -1.087588 4 C pz 133 -1.050216 5 C pz
Vector 150 Occ=0.000000D+00 E= 5.869353D-01
MO Center= -6.7D-01, -5.8D-01, -5.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.082661 7 C pz 289 -1.904408 9 C pz
162 -1.657031 6 C pz 285 1.108605 9 C pz
318 1.044635 10 C pz 225 -0.924018 8 Br pz
314 -0.744507 10 C pz 343 -0.555776 11 C pz
42 0.534282 2 C pz 265 0.503492 8 Br fxxz
Vector 151 Occ=0.000000D+00 E= 5.901103D-01
MO Center= -5.8D-01, 2.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.958132 10 C s 189 11.139898 7 C px
344 9.465380 11 C s 39 -8.785488 2 C s
101 -8.554331 4 C s 374 8.545137 12 C px
160 -7.022823 6 C px 210 -6.595251 8 Br s
161 6.550731 6 C py 14 6.274825 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952493D-01
MO Center= -6.5D-01, 5.7D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.828421 12 C pz 162 -1.476820 6 C pz
46 -1.318086 2 C pz 191 1.107976 7 C pz
100 -1.018754 4 C pz 129 0.913433 5 C pz
104 0.891596 4 C pz 101 -0.807752 4 C s
315 0.767033 10 C s 314 0.761551 10 C pz
Vector 153 Occ=0.000000D+00 E= 5.980064D-01
MO Center= -7.8D-01, 3.6D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.681212 4 C s 315 -6.350096 10 C s
130 5.871282 5 C s 210 -5.619045 8 Br s
374 -5.387639 12 C px 68 -5.252943 3 C s
73 -5.225189 3 C px 157 -5.166320 6 C py
282 -5.175594 9 C s 44 4.972880 2 C px
Vector 154 Occ=0.000000D+00 E= 6.104808D-01
MO Center= 2.2D-01, -4.2D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.110995 7 C s 189 8.308029 7 C px
39 8.207522 2 C s 210 -7.976205 8 Br s
223 6.985085 8 Br px 315 -6.593694 10 C s
311 -5.910605 10 C s 287 -5.583540 9 C px
317 5.372177 10 C py 72 -4.515122 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157457D-01
MO Center= -5.4D-01, -1.1D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.912971 6 C pz 376 -2.618182 12 C pz
191 -1.904266 7 C pz 133 -1.863020 5 C pz
314 -1.302459 10 C pz 249 -1.100645 8 Br dxz
42 1.050186 2 C pz 71 -0.995584 3 C pz
343 0.950881 11 C pz 267 0.917547 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.257338D-01
MO Center= 6.5D-01, -3.9D-01, 2.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.450546 8 Br dxz 191 2.135113 7 C pz
243 -1.383932 8 Br dxz 162 -1.221022 6 C pz
187 1.117743 7 C pz 46 0.888388 2 C pz
343 0.847822 11 C pz 42 0.768220 2 C pz
225 -0.723630 8 Br pz 228 -0.632361 8 Br pz
Vector 157 Occ=0.000000D+00 E= 6.314504D-01
MO Center= 1.7D+00, -2.6D-01, 2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.745752 6 C pz 133 2.618936 5 C pz
104 -2.082128 4 C pz 245 1.894048 8 Br dyz
251 -1.791024 8 Br dyz 376 1.658712 12 C pz
191 1.438164 7 C pz 75 1.350927 3 C pz
289 -1.301642 9 C pz 318 1.099568 10 C pz
Vector 158 Occ=0.000000D+00 E= 6.335698D-01
MO Center= -5.2D-01, 5.0D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.906468 5 C s 340 -9.943426 11 C s
39 9.785745 2 C s 68 -9.556981 3 C s
311 8.895184 10 C s 184 -5.155275 7 C s
97 -4.983503 4 C s 287 3.936381 9 C px
375 -3.924136 12 C py 315 3.845788 10 C s
Vector 159 Occ=0.000000D+00 E= 6.407808D-01
MO Center= -5.1D-01, 1.2D+00, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.419461 7 C s 189 11.824383 7 C px
68 10.999420 3 C s 287 -8.001768 9 C px
282 -7.559192 9 C s 73 -7.249628 3 C px
190 -7.224094 7 C py 130 7.184024 5 C s
315 -6.996292 10 C s 72 -6.722739 3 C s
Vector 160 Occ=0.000000D+00 E= 6.415632D-01
MO Center= -1.0D+00, 6.3D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.470187 6 C pz 376 -3.330317 12 C pz
191 -2.393039 7 C pz 347 2.331915 11 C pz
318 -1.693097 10 C pz 42 1.524705 2 C pz
289 1.391302 9 C pz 75 1.060969 3 C pz
158 -0.941794 6 C pz 100 0.900946 4 C pz
Vector 161 Occ=0.000000D+00 E= 6.475263D-01
MO Center= -8.5D-01, 1.7D-01, -6.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 2.183502 11 C pz 318 -1.970159 10 C pz
289 1.546835 9 C pz 133 1.518524 5 C pz
376 -1.381516 12 C pz 104 -1.223951 4 C pz
75 1.196805 3 C pz 343 -1.132659 11 C pz
372 1.091822 12 C pz 285 -1.021390 9 C pz
Vector 162 Occ=0.000000D+00 E= 6.486029D-01
MO Center= -1.3D+00, -3.8D-01, -6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.141734 2 C s 282 9.628979 9 C s
317 -5.553780 10 C py 287 5.025616 9 C px
345 4.703002 11 C px 155 -4.647815 6 C s
315 4.568050 10 C s 441 -4.359012 18 H s
184 3.990588 7 C s 442 -3.983364 18 H s
Vector 163 Occ=0.000000D+00 E= 6.553596D-01
MO Center= -6.3D-01, 9.6D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.848574 5 C s 97 10.556753 4 C s
131 -10.520677 5 C px 160 10.512239 6 C px
130 -9.871362 5 C s 374 -9.824062 12 C px
315 9.199530 10 C s 102 8.276689 4 C px
39 -8.096945 2 C s 375 7.997401 12 C py
Vector 164 Occ=0.000000D+00 E= 6.584820D-01
MO Center= -6.3D-01, -1.5D+00, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.390123 10 C py 288 9.330491 9 C py
101 7.274398 4 C s 340 -6.777472 11 C s
369 6.714386 12 C s 184 -6.118016 7 C s
190 -5.969251 7 C py 287 -5.852671 9 C px
130 5.722910 5 C s 431 5.679733 17 H s
Vector 165 Occ=0.000000D+00 E= 6.647382D-01
MO Center= -4.9D-01, 1.3D+00, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.443852 10 C s 103 10.962741 4 C py
74 -10.470568 3 C py 344 9.479003 11 C s
282 9.194841 9 C s 45 8.450022 2 C py
161 6.781962 6 C py 39 6.742674 2 C s
402 6.453503 14 H s 73 6.180106 3 C px
Vector 166 Occ=0.000000D+00 E= 6.692952D-01
MO Center= -3.8D-01, 5.9D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.599314 12 C pz 162 -3.629082 6 C pz
46 -2.471603 2 C pz 133 2.430015 5 C pz
104 -1.816576 4 C pz 372 -1.694551 12 C pz
75 1.619833 3 C pz 158 1.139623 6 C pz
129 -1.098253 5 C pz 347 -0.999414 11 C pz
Vector 167 Occ=0.000000D+00 E= 6.725312D-01
MO Center= -6.6D-01, -3.1D-01, -2.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.946701 7 C pz 46 1.790584 2 C pz
187 -1.738420 7 C pz 376 -1.183606 12 C pz
75 -1.139648 3 C pz 289 -1.138546 9 C pz
343 0.900773 11 C pz 318 0.785151 10 C pz
158 0.740946 6 C pz 267 -0.701608 8 Br fxyz
Vector 168 Occ=0.000000D+00 E= 6.759517D-01
MO Center= -2.7D-01, 1.4D+00, -2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.542303 10 C s 97 15.901057 4 C s
101 -11.826941 4 C s 340 11.344113 11 C s
68 -9.547662 3 C s 375 9.505840 12 C py
130 -8.911305 5 C s 72 8.745981 3 C s
344 7.372304 11 C s 288 6.853647 9 C py
Vector 169 Occ=0.000000D+00 E= 6.872489D-01
MO Center= -8.9D-01, -2.0D-01, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.858137 4 C s 315 -15.608411 10 C s
311 13.916551 10 C s 130 12.284475 5 C s
73 -10.631156 3 C px 72 -9.183423 3 C s
190 -8.981594 7 C py 282 -8.201364 9 C s
189 -7.499221 7 C px 39 7.367025 2 C s
Vector 170 Occ=0.000000D+00 E= 6.935710D-01
MO Center= -1.9D-01, 1.2D-01, -2.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.312285 12 C pz 162 2.216600 6 C pz
347 1.037447 11 C pz 191 -1.014925 7 C pz
270 0.870307 8 Br fyyz 289 0.747178 9 C pz
318 -0.720943 10 C pz 42 0.693420 2 C pz
251 -0.682137 8 Br dyz 245 0.635166 8 Br dyz
Vector 171 Occ=0.000000D+00 E= 6.966374D-01
MO Center= 2.2D-02, -3.2D-01, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.375451 5 C s 282 8.074656 9 C s
184 -7.811849 7 C s 317 6.937152 10 C py
287 -6.280297 9 C px 375 6.275703 12 C py
161 -5.638669 6 C py 315 -5.538722 10 C s
345 -5.233635 11 C px 346 -5.110263 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065225D-01
MO Center= -3.2D-01, -7.2D-02, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.117084 10 C s 315 -10.573072 10 C s
68 8.914348 3 C s 130 7.053163 5 C s
369 -6.613534 12 C s 340 -6.225311 11 C s
373 6.205593 12 C s 188 6.087097 7 C s
161 -5.820833 6 C py 101 5.730085 4 C s
Vector 173 Occ=0.000000D+00 E= 7.142134D-01
MO Center= 5.8D-01, -2.1D-01, -3.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.713145 6 C s 282 -8.907507 9 C s
288 6.452451 9 C py 190 -6.109701 7 C py
315 -5.698565 10 C s 130 5.324586 5 C s
432 5.141315 17 H s 189 4.732885 7 C px
287 -4.734159 9 C px 186 -4.204733 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236889D-01
MO Center= -4.4D-01, 4.0D-01, -4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.995711 6 C pz 376 -0.988173 12 C pz
372 0.924489 12 C pz 129 -0.872380 5 C pz
71 0.703113 3 C pz 343 -0.629696 11 C pz
267 -0.604687 8 Br fxyz 42 -0.573041 2 C pz
249 0.536750 8 Br dxz 243 -0.530049 8 Br dxz
Vector 175 Occ=0.000000D+00 E= 7.277131D-01
MO Center= 5.1D-01, -5.1D-01, -5.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.942639 7 C px 184 -8.269565 7 C s
210 -7.803916 8 Br s 315 -7.380062 10 C s
282 6.858617 9 C s 188 5.715815 7 C s
161 -5.441641 6 C py 311 5.338606 10 C s
373 5.013380 12 C s 345 4.916771 11 C px
Vector 176 Occ=0.000000D+00 E= 7.365841D-01
MO Center= -1.0D+00, 3.4D-01, -5.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.035149 7 C pz 285 -0.849564 9 C pz
42 -0.668990 2 C pz 158 -0.648794 6 C pz
71 0.626318 3 C pz 191 0.607799 7 C pz
372 0.557799 12 C pz 249 0.537299 8 Br dxz
100 0.461817 4 C pz 343 0.441100 11 C pz
Vector 177 Occ=0.000000D+00 E= 7.461962D-01
MO Center= -1.5D+00, 3.2D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.833826 7 C px 68 2.881501 3 C s
162 2.765441 6 C pz 376 -2.643857 12 C pz
184 -2.233466 7 C s 128 -2.086462 5 C py
315 2.079339 10 C s 374 1.996458 12 C px
317 1.925150 10 C py 344 1.929881 11 C s
Vector 178 Occ=0.000000D+00 E= 7.473056D-01
MO Center= -1.6D-01, 4.6D-01, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.949703 7 C px 68 7.114282 3 C s
315 6.450274 10 C s 101 -5.279401 4 C s
128 -5.132719 5 C py 317 5.098842 10 C py
344 5.076947 11 C s 340 -5.036248 11 C s
98 4.763949 4 C px 184 -4.756964 7 C s
Vector 179 Occ=0.000000D+00 E= 7.634101D-01
MO Center= 3.0D-01, -3.5D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.215399 7 C px 160 -7.885907 6 C px
210 -7.612261 8 Br s 374 7.369244 12 C px
311 -6.833182 10 C s 371 -6.785621 12 C py
342 -6.271801 11 C py 157 5.742169 6 C py
282 5.499214 9 C s 41 -5.120432 2 C py
Vector 180 Occ=0.000000D+00 E= 7.734839D-01
MO Center= -9.2D-01, -3.8D-02, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.710288 2 C s 340 -10.037412 11 C s
155 9.760843 6 C s 126 -9.142044 5 C s
369 -8.770014 12 C s 101 5.110441 4 C s
130 4.995725 5 C s 342 4.907713 11 C py
97 4.876807 4 C s 312 -4.761747 10 C px
Vector 181 Occ=0.000000D+00 E= 7.759419D-01
MO Center= 4.4D-01, -2.6D-01, -3.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.034595 6 C pz 191 -2.472255 7 C pz
376 -2.123560 12 C pz 158 -1.513996 6 C pz
289 1.238458 9 C pz 187 1.198151 7 C pz
270 -1.166089 8 Br fyyz 372 1.072306 12 C pz
347 0.966995 11 C pz 267 -0.937799 8 Br fxyz
Vector 182 Occ=0.000000D+00 E= 7.822938D-01
MO Center= -4.2D-01, 1.6D-02, -3.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.372058 2 C s 68 -10.120634 3 C s
184 9.541721 7 C s 282 -9.028182 9 C s
97 8.323977 4 C s 126 -7.605166 5 C s
157 5.616448 6 C py 311 5.411161 10 C s
312 5.035244 10 C px 283 4.838986 9 C px
Vector 183 Occ=0.000000D+00 E= 7.932539D-01
MO Center= -8.4D-01, 1.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.792806 11 C s 369 -13.047946 12 C s
155 12.567811 6 C s 184 -11.374903 7 C s
311 -11.318568 10 C s 282 9.269846 9 C s
39 8.493991 2 C s 315 -8.442557 10 C s
126 -5.460658 5 C s 41 5.273686 2 C py
Vector 184 Occ=0.000000D+00 E= 8.001447D-01
MO Center= -5.9D-01, -2.3D-01, -4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.804891 5 C s 97 -6.636684 4 C s
157 -5.172092 6 C py 315 -4.894595 10 C s
184 -4.582593 7 C s 101 4.553936 4 C s
156 -4.091643 6 C px 344 -3.973036 11 C s
39 3.905291 2 C s 374 -3.895513 12 C px
Vector 185 Occ=0.000000D+00 E= 8.148849D-01
MO Center= 2.6D-01, 6.3D-01, 3.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.766868 5 C s 184 -5.460204 7 C s
315 -4.517219 10 C s 97 -3.519399 4 C s
130 3.431081 5 C s 160 -3.410633 6 C px
155 3.026025 6 C s 101 2.937844 4 C s
44 -2.904314 2 C px 374 2.859351 12 C px
Vector 186 Occ=0.000000D+00 E= 8.156459D-01
MO Center= -1.1D-01, 6.6D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.842947 6 C pz 219 -1.824634 8 Br pz
270 1.828042 8 Br fyyz 265 1.328351 8 Br fxxz
184 -1.311878 7 C s 126 1.239252 5 C s
191 -1.224332 7 C pz 315 -1.123152 10 C s
216 -0.948886 8 Br pz 160 -0.940685 6 C px
Vector 187 Occ=0.000000D+00 E= 8.327973D-01
MO Center= 3.8D-01, 3.4D-01, -8.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.311149 8 Br fyyz 100 0.915642 4 C pz
265 -0.890325 8 Br fxxz 71 -0.829376 3 C pz
376 -0.719724 12 C pz 46 0.642807 2 C pz
267 -0.618743 8 Br fxyz 42 0.541886 2 C pz
249 0.509122 8 Br dxz 251 0.505989 8 Br dyz
Vector 188 Occ=0.000000D+00 E= 8.508923D-01
MO Center= -8.0D-01, -5.2D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.360995 7 C s 155 -8.106967 6 C s
315 6.218324 10 C s 342 5.773633 11 C py
126 5.679286 5 C s 311 5.598148 10 C s
284 -5.556253 9 C py 68 -5.231226 3 C s
101 -4.844647 4 C s 287 4.861515 9 C px
Vector 189 Occ=0.000000D+00 E= 8.645403D-01
MO Center= -7.6D-01, 1.3D+00, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.391538 12 C s 184 8.812682 7 C s
126 -8.021027 5 C s 155 -7.275737 6 C s
41 6.919039 2 C py 99 -6.903385 4 C py
128 -5.500168 5 C py 97 5.303929 4 C s
70 5.031880 3 C py 69 5.001521 3 C px
Vector 190 Occ=0.000000D+00 E= 8.851321D-01
MO Center= 7.7D-01, -8.1D-01, -3.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.082055 8 Br fxyz 314 1.083572 10 C pz
285 -1.056735 9 C pz 162 -0.978705 6 C pz
158 0.911841 6 C pz 144 0.507860 5 C dyz
191 0.490823 7 C pz 327 0.484063 10 C dxz
133 0.480038 5 C pz 448 -0.476620 18 H pz
Vector 191 Occ=0.000000D+00 E= 8.875159D-01
MO Center= 1.0D-01, 3.5D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.153516 8 Br pz 265 -2.396222 8 Br fxxz
270 -1.785878 8 Br fyyz 216 1.638242 8 Br pz
272 -1.117799 8 Br fzzz 225 1.092980 8 Br pz
100 -1.009537 4 C pz 71 0.957668 3 C pz
262 -0.893745 8 Br fzzz 249 0.834163 8 Br dxz
Vector 192 Occ=0.000000D+00 E= 8.973637D-01
MO Center= -1.2D+00, 6.4D-01, -6.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.242033 2 C py 68 -9.268041 3 C s
370 -7.942788 12 C px 184 -7.117589 7 C s
101 7.008090 4 C s 40 6.446588 2 C px
315 -6.221541 10 C s 14 5.876067 1 O s
189 -5.458046 7 C px 156 -5.402437 6 C px
Vector 193 Occ=0.000000D+00 E= 9.237099D-01
MO Center= 6.1D-01, -2.0D-01, -4.8D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.813072 11 C s 311 9.557836 10 C s
155 8.060920 6 C s 210 6.633012 8 Br s
185 5.551281 7 C px 371 -5.469472 12 C py
128 5.254057 5 C py 247 -5.075327 8 Br dxx
39 5.002561 2 C s 209 4.782173 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318798D-01
MO Center= -7.8D-01, 9.4D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.230710 3 C s 155 8.118030 6 C s
39 -7.222063 2 C s 97 -6.624199 4 C s
70 -5.491801 3 C py 369 4.894336 12 C s
40 -4.303771 2 C px 342 -4.238897 11 C py
189 -3.719637 7 C px 128 3.627595 5 C py
Vector 195 Occ=0.000000D+00 E= 9.432646D-01
MO Center= -1.0D-01, -9.6D-01, -3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.550905 9 C s 184 -9.993715 7 C s
315 -8.892238 10 C s 340 7.646171 11 C s
284 5.020563 9 C py 311 -5.039537 10 C s
130 4.933028 5 C s 186 4.878480 7 C py
313 -4.901454 10 C py 72 -4.812323 3 C s
Vector 196 Occ=0.000000D+00 E= 9.567861D-01
MO Center= -8.3D-01, -3.7D-03, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.403243 8 Br pz 42 1.151093 2 C pz
372 -1.058205 12 C pz 272 -0.982862 8 Br fzzz
270 -0.931134 8 Br fyyz 71 -0.841976 3 C pz
285 -0.794728 9 C pz 216 0.743235 8 Br pz
225 0.715548 8 Br pz 327 0.696029 10 C dxz
Vector 197 Occ=0.000000D+00 E= 9.656260D-01
MO Center= 5.4D-01, 5.5D-01, -3.0D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.199497 5 C py 155 7.333228 6 C s
156 5.821664 6 C px 157 5.266845 6 C py
98 -5.213809 4 C px 14 -5.106062 1 O s
370 5.010055 12 C px 218 -4.234089 8 Br py
185 -4.044206 7 C px 39 3.827108 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804707D-01
MO Center= -6.3D-01, 8.1D-02, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.310285 7 C s 282 -7.456069 9 C s
40 6.674438 2 C px 14 6.147243 1 O s
157 5.829178 6 C py 210 -5.500118 8 Br s
371 -5.203618 12 C py 340 -5.029014 11 C s
185 -4.810700 7 C px 44 4.697100 2 C px
Vector 199 Occ=0.000000D+00 E= 9.845710D-01
MO Center= 2.1D+00, -8.2D-01, 3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.865034 8 Br pz 272 -5.497988 8 Br fzzz
216 5.206050 8 Br pz 270 -5.199153 8 Br fyyz
225 5.119565 8 Br pz 265 -4.315075 8 Br fxxz
255 -2.872412 8 Br fxxz 260 -2.846317 8 Br fyyz
262 -2.840148 8 Br fzzz 191 -2.771052 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.880114D-01
MO Center= -4.3D-01, 1.1D-01, -4.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.383376 6 C pz 187 1.376985 7 C pz
265 -1.320246 8 Br fxxz 191 -1.180827 7 C pz
372 -1.177056 12 C pz 343 1.026141 11 C pz
376 -1.012696 12 C pz 285 -0.856125 9 C pz
171 -0.828686 6 C dxz 428 0.727977 16 H pz
Vector 201 Occ=0.000000D+00 E= 1.003365D+00
MO Center= -9.3D-01, 2.2D-01, -5.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.656884 11 C s 371 11.103751 12 C py
68 9.017923 3 C s 315 -8.782434 10 C s
369 -8.406820 12 C s 370 7.730779 12 C px
186 -7.574412 7 C py 342 7.557610 11 C py
39 -7.152376 2 C s 40 -6.178518 2 C px
Vector 202 Occ=0.000000D+00 E= 1.010991D+00
MO Center= -2.8D-01, -3.6D-01, -3.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.203236 6 C s 97 -10.346181 4 C s
184 -9.000091 7 C s 39 -7.268560 2 C s
189 7.124439 7 C px 186 -6.637409 7 C py
283 -6.426717 9 C px 156 5.722739 6 C px
128 5.515328 5 C py 369 4.554396 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026526D+00
MO Center= -8.0D-01, 3.2D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.757899 2 C s 68 -14.625655 3 C s
311 14.439132 10 C s 282 -13.215546 9 C s
97 12.964661 4 C s 184 11.648470 7 C s
369 -11.543172 12 C s 126 -10.550881 5 C s
340 -10.485908 11 C s 185 -8.260112 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032552D+00
MO Center= -9.9D-01, -4.8D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.670973 10 C pz 162 1.613832 6 C pz
343 1.586298 11 C pz 376 -1.206795 12 C pz
71 -1.013567 3 C pz 329 -0.947169 10 C dyz
42 0.936011 2 C pz 358 -0.879063 11 C dyz
267 0.863886 8 Br fxyz 158 -0.764217 6 C pz
Vector 205 Occ=0.000000D+00 E= 1.044955D+00
MO Center= -4.0D-01, 1.9D+00, -3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.002339 4 C pz 129 -1.617145 5 C pz
71 -1.495040 3 C pz 144 -0.879500 5 C dyz
104 -0.868609 4 C pz 408 0.788869 14 H pz
86 -0.739840 3 C dyz 115 -0.696230 4 C dyz
428 0.688859 16 H pz 270 -0.685291 8 Br fyyz
Vector 206 Occ=0.000000D+00 E= 1.062820D+00
MO Center= -3.2D+00, 1.1D+00, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.747950 7 C s 282 -9.073487 9 C s
369 8.939971 12 C s 340 -8.613720 11 C s
14 -7.385835 1 O s 311 6.735717 10 C s
44 -6.614751 2 C px 155 -4.595982 6 C s
39 4.288832 2 C s 315 4.085278 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078933D+00
MO Center= -8.8D-01, -1.6D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.923324 6 C pz 187 -2.790110 7 C pz
285 2.077675 9 C pz 372 -2.079347 12 C pz
129 -1.755454 5 C pz 210 -1.552502 8 Br s
343 1.521950 11 C pz 314 -1.468039 10 C pz
265 1.294982 8 Br fxxz 46 1.218933 2 C pz
Vector 208 Occ=0.000000D+00 E= 1.081963D+00
MO Center= 1.6D+00, -2.0D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 20.445724 8 Br s 189 -15.411349 7 C px
369 -14.275998 12 C s 311 -9.824134 10 C s
156 -8.221629 6 C px 282 7.517264 9 C s
370 -7.315049 12 C px 188 -7.203521 7 C s
223 -6.900322 8 Br px 155 6.605788 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087895D+00
MO Center= -6.9D-01, 5.6D-01, -4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.993611 12 C dyz 173 0.979161 6 C dyz
129 -0.923920 5 C pz 343 0.889605 11 C pz
100 0.860847 4 C pz 418 -0.842610 15 H pz
372 -0.786868 12 C pz 158 0.705603 6 C pz
115 0.662340 4 C dyz 327 0.617375 10 C dxz
Vector 210 Occ=0.000000D+00 E= 1.095687D+00
MO Center= 3.9D-01, -5.9D-03, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.650201 3 C s 155 -12.676959 6 C s
210 -12.064528 8 Br s 97 -11.284003 4 C s
370 8.638741 12 C px 39 -7.666441 2 C s
223 7.496163 8 Br px 126 7.231372 5 C s
184 7.009257 7 C s 41 -6.731556 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112453D+00
MO Center= -8.0D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.269012 2 C pz 265 -1.236687 8 Br fxxz
267 -1.082205 8 Br fxyz 298 1.075792 9 C dxz
42 1.034669 2 C pz 55 1.033887 2 C dxz
376 -0.974521 12 C pz 285 -0.913064 9 C pz
314 0.870938 10 C pz 202 -0.853072 7 C dyz
Vector 212 Occ=0.000000D+00 E= 1.122228D+00
MO Center= -5.6D-01, 6.0D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.349486 12 C s 39 -8.914380 2 C s
156 8.464863 6 C px 340 -7.827080 11 C s
184 -6.700285 7 C s 97 -5.987096 4 C s
186 -5.303528 7 C py 223 -4.115678 8 Br px
341 -4.067248 11 C px 128 4.012885 5 C py
Vector 213 Occ=0.000000D+00 E= 1.129006D+00
MO Center= -8.7D-01, 6.2D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.008207 2 C s 184 -9.755126 7 C s
155 9.596487 6 C s 68 -9.475139 3 C s
370 9.016377 12 C px 186 -8.686014 7 C py
371 -8.446610 12 C py 156 8.252287 6 C px
369 -7.898178 12 C s 10 -7.288913 1 O s
Vector 214 Occ=0.000000D+00 E= 1.133203D+00
MO Center= -2.9D-01, 8.4D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.450947 5 C s 97 -23.512188 4 C s
68 23.310271 3 C s 155 -20.481764 6 C s
127 -13.372145 5 C px 99 10.934155 4 C py
157 -9.305745 6 C py 41 -9.009942 2 C py
70 -7.667765 3 C py 184 -6.283156 7 C s
Vector 215 Occ=0.000000D+00 E= 1.138915D+00
MO Center= -2.7D+00, 9.9D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.707578 2 C pz 376 -2.669216 12 C pz
13 1.951532 1 O pz 372 1.900420 12 C pz
158 -1.783779 6 C pz 17 -1.385173 1 O pz
187 1.232490 7 C pz 42 -1.172333 2 C pz
75 -1.098803 3 C pz 340 1.042091 11 C s
Vector 216 Occ=0.000000D+00 E= 1.143167D+00
MO Center= -8.3D-01, 1.9D-02, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.406103 11 C s 155 -15.228851 6 C s
282 14.027117 9 C s 311 -10.688555 10 C s
97 -10.548709 4 C s 370 10.526839 12 C px
371 8.021019 12 C py 126 7.631826 5 C s
184 -7.285893 7 C s 156 7.148214 6 C px
Vector 217 Occ=0.000000D+00 E= 1.155800D+00
MO Center= -9.7D-01, -6.4D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.142967 2 C s 282 -10.351380 9 C s
210 7.464068 8 Br s 315 6.399693 10 C s
126 -6.265314 5 C s 370 6.258289 12 C px
41 -5.931434 2 C py 97 5.888681 4 C s
371 -5.586858 12 C py 223 -5.290788 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159240D+00
MO Center= -3.3D-01, -3.7D-01, -3.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.872541 8 Br fxxz 219 -1.634780 8 Br pz
187 -1.427569 7 C pz 162 -1.133087 6 C pz
356 -1.125295 11 C dxz 376 1.109720 12 C pz
200 -0.929196 7 C dxz 158 0.900648 6 C pz
216 -0.862169 8 Br pz 249 -0.845181 8 Br dxz
Vector 219 Occ=0.000000D+00 E= 1.165697D+00
MO Center= -5.8D-01, 7.1D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.744981 4 C s 39 10.881480 2 C s
184 -8.196321 7 C s 370 7.436423 12 C px
369 -6.861880 12 C s 282 6.607799 9 C s
156 5.956704 6 C px 315 -4.995015 10 C s
41 -4.814498 2 C py 371 -4.805505 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171732D+00
MO Center= -7.4D-01, -6.7D-03, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.601494 12 C s 126 15.013170 5 C s
340 -12.503664 11 C s 155 -12.122969 6 C s
184 10.687982 7 C s 282 -6.953735 9 C s
39 -5.419630 2 C s 342 -5.115586 11 C py
127 -5.025893 5 C px 341 -4.649489 11 C px
Vector 221 Occ=0.000000D+00 E= 1.176122D+00
MO Center= -6.9D-01, -5.4D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.763233 10 C s 340 -19.782940 11 C s
282 -17.161698 9 C s 126 16.117440 5 C s
369 14.601699 12 C s 97 -12.193725 4 C s
313 11.497171 10 C py 155 -11.396915 6 C s
184 10.905468 7 C s 39 -10.126702 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203775D+00
MO Center= -4.9D-01, -2.2D-02, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.179539 9 C s 311 -17.072965 10 C s
340 14.015689 11 C s 369 -10.956737 12 C s
39 10.557769 2 C s 184 -9.544270 7 C s
186 8.101729 7 C py 155 7.594116 6 C s
189 -7.377765 7 C px 160 6.753467 6 C px
Vector 223 Occ=0.000000D+00 E= 1.210004D+00
MO Center= -4.4D-01, 6.7D-01, -3.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.633937 12 C s 155 -16.813368 6 C s
126 -12.985567 5 C s 156 12.694931 6 C px
340 -10.855244 11 C s 370 10.706205 12 C px
39 10.263037 2 C s 282 -10.002674 9 C s
311 9.473540 10 C s 371 -9.102361 12 C py
Vector 224 Occ=0.000000D+00 E= 1.218034D+00
MO Center= -9.0D-01, 4.9D-01, -2.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.948785 2 C s 57 -1.672903 2 C dyz
370 1.497227 12 C px 144 -1.469412 5 C dyz
202 -1.469551 7 C dyz 155 -1.378446 6 C s
41 -1.366602 2 C py 358 -1.244462 11 C dyz
162 -1.203392 6 C pz 376 1.078922 12 C pz
Vector 225 Occ=0.000000D+00 E= 1.220041D+00
MO Center= -1.4D+00, 1.1D+00, -8.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.189743 6 C s 39 15.778588 2 C s
370 14.250307 12 C px 41 -12.628340 2 C py
68 11.729836 3 C s 340 8.271745 11 C s
14 -5.937037 1 O s 369 -5.478081 12 C s
69 -4.760962 3 C px 44 -4.610041 2 C px
Vector 226 Occ=0.000000D+00 E= 1.229056D+00
MO Center= 4.6D-02, 2.1D-01, -2.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.422731 12 C s 282 19.279196 9 C s
186 15.776310 7 C py 184 14.138776 7 C s
156 -13.489110 6 C px 189 11.244190 7 C px
157 10.616272 6 C py 39 9.217990 2 C s
97 -8.091271 4 C s 160 -7.159585 6 C px
Vector 227 Occ=0.000000D+00 E= 1.245055D+00
MO Center= -5.1D-01, -1.2D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.308603 5 C s 97 -10.632743 4 C s
156 -9.774470 6 C px 369 -9.508831 12 C s
370 -9.120734 12 C px 155 8.161019 6 C s
68 7.261422 3 C s 184 5.826005 7 C s
40 -4.927557 2 C px 185 4.650818 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249691D+00
MO Center= -6.6D-01, 4.8D-01, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.472133 4 C s 369 -25.951976 12 C s
68 -23.551173 3 C s 39 21.060245 2 C s
157 20.190167 6 C py 371 -19.730425 12 C py
184 18.282942 7 C s 126 -16.543341 5 C s
186 14.961731 7 C py 40 14.103685 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266396D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 1.878891 9 C s 311 -1.605290 10 C s
369 -1.584888 12 C s 142 -1.569620 5 C dxz
84 -1.360603 3 C dxz 376 1.242686 12 C pz
155 1.176165 6 C s 55 1.144633 2 C dxz
185 1.126351 7 C px 372 -1.131206 12 C pz
Vector 230 Occ=0.000000D+00 E= 1.269003D+00
MO Center= -7.2D-01, 2.1D-01, -5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.064181 9 C s 311 -25.734718 10 C s
369 -24.996729 12 C s 155 19.992563 6 C s
185 18.262861 7 C px 184 -18.083394 7 C s
340 17.661013 11 C s 157 -17.112332 6 C py
156 -15.763361 6 C px 370 -14.715483 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275684D+00
MO Center= -1.0D+00, 4.7D-01, -5.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.332155 6 C s 68 -19.734287 3 C s
369 -19.683728 12 C s 126 -18.549119 5 C s
39 15.313277 2 C s 40 14.369626 2 C px
97 14.251542 4 C s 370 -11.535847 12 C px
371 -10.955008 12 C py 156 -9.842046 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288413D+00
MO Center= -1.0D+00, -2.6D-01, -6.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 38.112570 7 C s 340 -36.925161 11 C s
157 25.377804 6 C py 371 -21.361739 12 C py
126 -19.949732 5 C s 311 19.938025 10 C s
282 -17.658418 9 C s 185 -16.410565 7 C px
39 15.093626 2 C s 155 -13.917525 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300942D+00
MO Center= -8.3D-01, 1.0D-01, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.944555 9 C dxz 84 -1.576090 3 C dxz
387 1.579733 12 C dyz 327 1.524229 10 C dxz
113 -1.333029 4 C dxz 173 -1.063037 6 C dyz
202 0.662073 7 C dyz 385 0.581382 12 C dxz
42 -0.529132 2 C pz 57 -0.511179 2 C dyz
Vector 234 Occ=0.000000D+00 E= 1.308078D+00
MO Center= -7.1D-01, 7.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.818895 7 C s 155 -14.422722 6 C s
39 -12.646183 2 C s 157 11.941917 6 C py
97 10.836853 4 C s 185 -10.515509 7 C px
369 7.542391 12 C s 98 -7.291399 4 C px
315 7.225593 10 C s 69 -6.407957 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311123D+00
MO Center= -2.3D-01, -3.7D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.636788 12 C s 126 7.938356 5 C s
342 -7.225412 11 C py 311 -7.141770 10 C s
97 -5.609806 4 C s 312 5.185526 10 C px
340 -4.330359 11 C s 39 -3.758377 2 C s
68 -3.709078 3 C s 130 -3.607027 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321589D+00
MO Center= -6.1D-01, 3.2D-01, -4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.686897 3 C dyz 329 -1.593143 10 C dyz
376 -1.472601 12 C pz 265 1.455631 8 Br fxxz
171 1.279353 6 C dxz 162 1.138779 6 C pz
115 -1.091348 4 C dyz 327 1.084146 10 C dxz
358 -0.992997 11 C dyz 57 0.916158 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326264D+00
MO Center= -9.1D-01, 8.6D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.877570 6 C s 39 -9.507789 2 C s
68 9.408849 3 C s 315 -7.465591 10 C s
101 6.158867 4 C s 369 6.087563 12 C s
40 -5.519529 2 C px 126 -5.472427 5 C s
344 -5.089276 11 C s 184 4.580883 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341789D+00
MO Center= -7.0D-01, -3.5D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.167627 7 C s 311 12.409616 10 C s
126 -11.997474 5 C s 282 -10.728250 9 C s
157 10.159901 6 C py 315 -9.111896 10 C s
156 -8.138189 6 C px 283 8.049871 9 C px
130 7.720642 5 C s 41 7.374320 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353839D+00
MO Center= -1.7D-01, 4.0D-01, -2.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.347877 5 C py 156 10.261912 6 C px
126 -6.490628 5 C s 185 -5.879494 7 C px
98 -5.779082 4 C px 39 -5.464267 2 C s
97 -5.375105 4 C s 184 4.919613 7 C s
68 4.419041 3 C s 70 -4.107496 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360257D+00
MO Center= -7.3D-01, 1.3D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.783978 7 C dyz 162 1.727741 6 C pz
358 1.661435 11 C dyz 385 1.580923 12 C dxz
144 -1.399968 5 C dyz 113 1.357337 4 C dxz
327 -1.180423 10 C dxz 158 -1.055136 6 C pz
267 1.051231 8 Br fxyz 191 -0.984412 7 C pz
Vector 241 Occ=0.000000D+00 E= 1.372245D+00
MO Center= -4.3D-01, 3.1D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 28.049941 6 C s 97 16.031216 4 C s
126 -14.312829 5 C s 369 -13.767075 12 C s
311 -12.994173 10 C s 186 -11.920704 7 C py
68 -8.277588 3 C s 283 -8.268589 9 C px
315 7.372438 10 C s 185 6.001098 7 C px
Vector 242 Occ=0.000000D+00 E= 1.377963D+00
MO Center= -5.7D-01, 5.1D-01, -4.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.716232 3 C s 39 19.793032 2 C s
126 -19.303535 5 C s 155 17.429099 6 C s
340 -12.608356 11 C s 371 -11.952193 12 C py
156 11.557821 6 C px 40 11.157316 2 C px
97 10.891434 4 C s 311 8.275641 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389996D+00
MO Center= -4.8D-01, 9.7D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.071751 10 C s 312 7.455002 10 C px
342 -6.788528 11 C py 340 -6.667881 11 C s
283 6.626886 9 C px 128 6.117301 5 C py
184 -5.804552 7 C s 69 -5.705155 3 C px
98 -5.520191 4 C px 282 -5.131026 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396823D+00
MO Center= -8.9D-01, -2.7D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.454844 4 C s 68 -14.115327 3 C s
126 -8.709543 5 C s 282 6.725189 9 C s
40 5.552591 2 C px 39 5.497996 2 C s
99 -5.455895 4 C py 371 -4.813483 12 C py
70 4.228305 3 C py 127 4.075044 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404366D+00
MO Center= -1.4D-01, -6.1D-01, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.386557 12 C px 342 14.771129 11 C py
312 -12.889242 10 C px 283 -11.448666 9 C px
126 10.624535 5 C s 155 -9.338762 6 C s
186 -8.230605 7 C py 156 8.054065 6 C px
157 -7.212044 6 C py 189 -7.229025 7 C px
Vector 246 Occ=0.000000D+00 E= 1.426100D+00
MO Center= -9.5D-01, 4.8D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.776625 6 C s 184 -16.774925 7 C s
369 -11.206528 12 C s 126 8.596911 5 C s
39 -8.304482 2 C s 185 7.877474 7 C px
157 -7.528931 6 C py 340 -7.245647 11 C s
311 6.487334 10 C s 98 -5.983395 4 C px
Vector 247 Occ=0.000000D+00 E= 1.437016D+00
MO Center= -7.7D-01, -1.2D-02, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.382227 8 Br fxxz 200 2.253017 7 C dxz
356 -1.838640 11 C dxz 387 -1.673932 12 C dyz
86 1.256056 3 C dyz 300 1.093807 9 C dyz
42 1.062271 2 C pz 55 1.020037 2 C dxz
219 0.992903 8 Br pz 115 -0.958800 4 C dyz
Vector 248 Occ=0.000000D+00 E= 1.450981D+00
MO Center= -1.1D+00, 8.9D-01, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.053893 4 C s 282 -8.663864 9 C s
40 -6.750734 2 C px 369 6.118241 12 C s
10 -5.655528 1 O s 370 5.539589 12 C px
340 5.297127 11 C s 14 -4.159095 1 O s
155 -4.074972 6 C s 312 4.090857 10 C px
Vector 249 Occ=0.000000D+00 E= 1.456041D+00
MO Center= -1.7D+00, 5.2D-01, -8.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.485556 3 C s 340 -9.819028 11 C s
39 -7.894889 2 C s 155 6.919545 6 C s
184 -4.511088 7 C s 189 3.656719 7 C px
14 3.589868 1 O s 313 3.509218 10 C py
287 -3.306028 9 C px 371 -3.273145 12 C py
Vector 250 Occ=0.000000D+00 E= 1.469416D+00
MO Center= -2.0D+00, 3.0D-01, -9.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.939156 12 C s 39 17.452200 2 C s
371 -12.274584 12 C py 184 10.184376 7 C s
41 -8.480926 2 C py 157 7.044939 6 C py
40 6.843535 2 C px 68 -6.616708 3 C s
282 -4.853776 9 C s 69 -4.560334 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479477D+00
MO Center= -8.7D-01, 3.9D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.963913 5 C py 282 -10.680787 9 C s
157 10.623216 6 C py 371 -10.226098 12 C py
41 -9.860826 2 C py 156 9.759410 6 C px
184 9.469057 7 C s 370 8.263880 12 C px
340 8.048370 11 C s 99 6.876780 4 C py
Vector 252 Occ=0.000000D+00 E= 1.483011D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.983178 3 C s 39 -23.040755 2 C s
184 -12.092341 7 C s 97 -11.631027 4 C s
40 -10.786048 2 C px 10 -8.472395 1 O s
282 8.037261 9 C s 70 -6.836048 3 C py
371 6.752125 12 C py 369 6.594116 12 C s
Vector 253 Occ=0.000000D+00 E= 1.492715D+00
MO Center= -8.0D-01, 5.5D-01, -5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.330697 4 C dyz 300 1.981653 9 C dyz
86 -1.964738 3 C dyz 329 -1.652079 10 C dyz
202 1.390350 7 C dyz 57 -1.372609 2 C dyz
358 -1.340563 11 C dyz 142 -1.332365 5 C dxz
144 1.311654 5 C dyz 104 1.001103 4 C pz
Vector 254 Occ=0.000000D+00 E= 1.495225D+00
MO Center= -8.1D-01, 1.8D-02, -5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.962503 10 C dyz 356 -1.956114 11 C dxz
142 -1.775552 5 C dxz 113 1.731718 4 C dxz
162 1.734415 6 C pz 376 -1.700758 12 C pz
84 1.457240 3 C dxz 300 -1.431771 9 C dyz
327 1.430737 10 C dxz 115 1.255580 4 C dyz
Vector 255 Occ=0.000000D+00 E= 1.500351D+00
MO Center= -6.4D-01, -1.0D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.631680 7 C s 282 -13.880721 9 C s
157 -9.494309 6 C py 369 -9.261185 12 C s
39 7.412367 2 C s 186 -6.973064 7 C py
284 -6.032418 9 C py 371 6.019638 12 C py
128 -5.935532 5 C py 311 4.950135 10 C s
Vector 256 Occ=0.000000D+00 E= 1.507759D+00
MO Center= -8.7D-01, 2.0D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.214668 6 C s 370 -8.588608 12 C px
282 7.909559 9 C s 340 -6.321616 11 C s
371 -6.077155 12 C py 156 -4.788997 6 C px
342 -4.319840 11 C py 68 4.210926 3 C s
157 4.029994 6 C py 41 3.442299 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534983D+00
MO Center= -4.6D-01, 1.7D+00, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.024116 12 C px 156 18.074314 6 C px
184 -14.173528 7 C s 128 12.281589 5 C py
97 -11.877252 4 C s 41 -11.612731 2 C py
340 10.702179 11 C s 369 -9.502422 12 C s
68 9.278041 3 C s 315 -8.399702 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549094D+00
MO Center= -1.3D+00, -9.7D-01, -7.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.798840 6 C s 369 -28.679173 12 C s
39 16.569400 2 C s 370 -14.728443 12 C px
126 -12.792999 5 C s 101 12.297265 4 C s
68 -11.413350 3 C s 156 -11.463556 6 C px
97 11.273116 4 C s 315 -11.252565 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558162D+00
MO Center= -4.4D-01, 1.7D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.130665 6 C px 370 22.722568 12 C px
369 16.451414 12 C s 186 -13.323177 7 C py
342 12.249414 11 C py 126 -10.651569 5 C s
155 -9.821779 6 C s 311 8.690841 10 C s
371 8.288911 12 C py 97 7.226858 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567947D+00
MO Center= -9.0D-01, 5.0D-02, -5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.999261 6 C s 369 -40.363262 12 C s
184 -31.659012 7 C s 282 25.216324 9 C s
39 24.877075 2 C s 311 -24.062513 10 C s
340 23.967322 11 C s 126 -22.435279 5 C s
68 -21.866095 3 C s 97 19.406203 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653358D+00
MO Center= -9.9D-01, 7.9D-01, -5.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.420260 10 C s 282 -7.575842 9 C s
369 6.930310 12 C s 340 -5.876528 11 C s
131 4.658358 5 C px 186 -4.561807 7 C py
74 -4.457327 3 C py 341 -4.175450 11 C px
156 3.986587 6 C px 155 -3.852193 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655792D+00
MO Center= -4.9D-01, 2.4D-01, -4.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.248499 6 C dyz 200 -2.285420 7 C dxz
387 -2.150104 12 C dyz 265 1.977819 8 Br fxxz
142 1.728681 5 C dxz 144 1.500148 5 C dyz
298 1.471315 9 C dxz 356 -1.448951 11 C dxz
113 -1.271867 4 C dxz 327 1.225428 10 C dxz
Vector 263 Occ=0.000000D+00 E= 1.672130D+00
MO Center= -7.3D-01, 6.8D-01, -4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.284950 11 C s 369 -7.027731 12 C s
126 -5.785495 5 C s 97 5.637219 4 C s
155 5.242911 6 C s 311 -5.257232 10 C s
161 4.446642 6 C py 103 4.088900 4 C py
342 3.777983 11 C py 371 3.773246 12 C py
Vector 264 Occ=0.000000D+00 E= 1.680994D+00
MO Center= -1.3D+00, 4.4D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.701992 4 C s 340 7.328211 11 C s
39 6.111454 2 C s 370 5.634652 12 C px
155 -5.395745 6 C s 185 -4.970116 7 C px
126 -4.913224 5 C s 157 4.349612 6 C py
156 4.178110 6 C px 68 -4.039502 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712872D+00
MO Center= -5.1D-01, -2.6D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.359232 12 C s 39 -5.892823 2 C s
126 -5.501008 5 C s 157 3.555900 6 C py
185 -3.559990 7 C px 287 -3.472930 9 C px
315 -3.484313 10 C s 41 3.303767 2 C py
430 3.257725 17 H s 282 -2.905151 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718477D+00
MO Center= -1.1D+00, 1.5D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.244998 6 C dxz 385 2.821931 12 C dxz
202 -2.671623 7 C dyz 358 2.086941 11 C dyz
298 -1.597478 9 C dxz 327 -1.545385 10 C dxz
144 1.437427 5 C dyz 300 -1.318461 9 C dyz
329 1.181891 10 C dyz 267 -1.155868 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740127D+00
MO Center= -1.2D+00, 6.9D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.586570 6 C s 184 -7.843251 7 C s
311 -7.796306 10 C s 126 -7.057451 5 C s
340 6.648174 11 C s 369 -6.295886 12 C s
97 6.108161 4 C s 209 5.916713 8 Br s
68 -4.822585 3 C s 282 4.812277 9 C s
Vector 268 Occ=0.000000D+00 E= 1.759974D+00
MO Center= 1.5D-01, -1.1D-01, -1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.329639 5 C s 157 -9.268531 6 C py
186 -8.320174 7 C py 189 7.354226 7 C px
97 -6.927808 4 C s 39 -6.614508 2 C s
369 6.641337 12 C s 210 -6.070892 8 Br s
209 -5.950888 8 Br s 371 5.940147 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865490D+00
MO Center= -1.7D+00, 5.7D-01, -7.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.515650 12 C py 156 6.091535 6 C px
186 -5.895732 7 C py 68 5.853620 3 C s
40 -5.622017 2 C px 340 5.618740 11 C s
370 4.789627 12 C px 39 -4.533658 2 C s
369 4.464901 12 C s 157 -4.021187 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904719D+00
MO Center= -2.5D+00, 1.4D+00, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.493892 2 C dyz 385 -1.952734 12 C dxz
28 -1.719538 1 O dyz 84 1.621910 3 C dxz
171 -1.619651 6 C dxz 144 -1.512323 5 C dyz
113 1.329185 4 C dxz 387 1.181509 12 C dyz
86 1.099972 3 C dyz 173 -0.886581 6 C dyz
Vector 271 Occ=0.000000D+00 E= 1.916179D+00
MO Center= 2.4D-01, 1.3D+00, -6.0D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.631342 8 Br s 241 -8.313900 8 Br dxx
210 7.102773 8 Br s 208 -6.981232 8 Br s
126 6.425919 5 C s 246 -6.311606 8 Br dzz
244 -5.927201 8 Br dyy 157 -4.028127 6 C py
247 -3.917867 8 Br dxx 250 -3.653670 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930393D+00
MO Center= 4.2D-01, -5.6D-01, -1.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.152214 8 Br s 126 -11.043361 5 C s
68 -9.605242 3 C s 282 -9.513089 9 C s
155 9.155637 6 C s 97 8.948526 4 C s
371 -8.625365 12 C py 157 8.407112 6 C py
340 -8.088438 11 C s 39 8.034096 2 C s
Vector 273 Occ=0.000000D+00 E= 1.943031D+00
MO Center= -4.2D-01, -1.7D+00, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.296082 8 Br s 210 11.360239 8 Br s
241 -9.789234 8 Br dxx 208 -9.028728 8 Br s
282 8.311286 9 C s 244 -8.224179 8 Br dyy
246 -8.216020 8 Br dzz 189 -5.331188 7 C px
247 -4.954824 8 Br dxx 312 -4.969367 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970287D+00
MO Center= 7.8D-01, -1.4D-01, 2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.174145 8 Br s 210 15.351414 8 Br s
208 -13.966735 8 Br s 241 -13.915171 8 Br dxx
244 -12.976463 8 Br dyy 246 -12.408141 8 Br dzz
156 -9.432757 6 C px 282 8.617581 9 C s
252 -7.563495 8 Br dzz 340 7.553627 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990424D+00
MO Center= 2.2D+00, -8.2D-01, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -2.476699 8 Br dyz 239 2.437152 8 Br dyz
257 -2.358457 8 Br fxyz 267 1.702998 8 Br fxyz
251 1.099633 8 Br dyz 233 -0.704994 8 Br dyz
97 0.647906 4 C s 162 0.648912 6 C pz
126 -0.561902 5 C s 133 -0.561496 5 C pz
Vector 276 Occ=0.000000D+00 E= 1.991109D+00
MO Center= -2.7D-01, 1.8D+00, -1.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.186570 4 C s 126 -9.860753 5 C s
68 -9.577325 3 C s 157 7.263630 6 C py
39 6.172313 2 C s 69 -5.940116 3 C px
112 -5.622352 4 C dxy 371 -5.420674 12 C py
83 -5.033056 3 C dxy 127 4.950576 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014598D+00
MO Center= -1.8D+00, 9.4D-01, -7.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.535639 2 C dxz 26 1.815170 1 O dxz
257 -1.727749 8 Br fxyz 387 -1.435695 12 C dyz
267 1.275962 8 Br fxyz 86 1.183003 3 C dyz
311 -1.092135 10 C s 162 -1.022395 6 C pz
340 1.022856 11 C s 209 -0.937776 8 Br s
Vector 278 Occ=0.000000D+00 E= 2.016735D+00
MO Center= -8.8D-01, -1.5D+00, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.196601 10 C s 340 -11.262073 11 C s
209 11.146231 8 Br s 282 -9.382514 9 C s
184 6.579196 7 C s 369 6.420990 12 C s
157 5.491618 6 C py 283 5.444707 9 C px
185 -5.400575 7 C px 371 -5.423567 12 C py
Vector 279 Occ=0.000000D+00 E= 2.038245D+00
MO Center= 2.4D+00, -8.9D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.247373 8 Br fyyz 270 -2.151634 8 Br fyyz
262 -1.191213 8 Br fzzz 257 0.977424 8 Br fxyz
272 0.897086 8 Br fzzz 267 -0.619387 8 Br fxyz
255 0.493752 8 Br fxxz 265 -0.473356 8 Br fxxz
144 -0.391028 5 C dyz 385 -0.389737 12 C dxz
Vector 280 Occ=0.000000D+00 E= 2.065220D+00
MO Center= 2.7D-01, 6.9D-02, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.427553 8 Br s 210 4.463181 8 Br s
241 -3.726611 8 Br dxx 246 -3.681522 8 Br dzz
370 -3.692537 12 C px 340 -3.575274 11 C s
208 -3.488030 8 Br s 315 3.426123 10 C s
188 -3.175199 7 C s 244 -2.480184 8 Br dyy
Vector 281 Occ=0.000000D+00 E= 2.068570D+00
MO Center= 1.9D+00, -6.0D-01, 3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.146216 8 Br fxyz 267 -2.892958 8 Br fxyz
243 -1.632806 8 Br dxz 219 1.457649 8 Br pz
255 -1.390793 8 Br fxxz 237 1.336040 8 Br dxz
162 -1.071441 6 C pz 55 0.887043 2 C dxz
191 0.890637 7 C pz 245 -0.860288 8 Br dyz
Vector 282 Occ=0.000000D+00 E= 2.074876D+00
MO Center= 2.0D+00, -9.4D-01, 4.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.668380 8 Br pz 243 -2.621652 8 Br dxz
255 -2.242806 8 Br fxxz 257 -2.182842 8 Br fxyz
237 2.163668 8 Br dxz 216 1.530387 8 Br pz
270 -1.486256 8 Br fyyz 267 1.440706 8 Br fxyz
265 1.114775 8 Br fxxz 191 1.038079 7 C pz
Vector 283 Occ=0.000000D+00 E= 2.084088D+00
MO Center= 1.5D+00, -9.4D-01, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.922445 8 Br s 210 6.852239 8 Br s
244 -6.296942 8 Br dyy 208 -6.000444 8 Br s
282 5.892380 9 C s 184 -5.204298 7 C s
241 -5.044033 8 Br dxx 246 -4.912656 8 Br dzz
311 -4.877338 10 C s 340 4.316151 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107315D+00
MO Center= 7.6D-01, -3.1D-01, 8.2D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.898835 8 Br s 210 12.218596 8 Br s
369 -10.472399 12 C s 246 -9.722835 8 Br dzz
208 -9.541819 8 Br s 244 -8.497167 8 Br dyy
156 -8.241321 6 C px 241 -7.189540 8 Br dxx
370 -6.302034 12 C px 250 -5.586830 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.116009D+00
MO Center= 2.4D+00, -8.7D-01, 5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.911522 8 Br fxxz 265 -2.465168 8 Br fxxz
243 -1.657333 8 Br dxz 260 -1.417332 8 Br fyyz
249 1.349306 8 Br dxz 237 1.218055 8 Br dxz
219 1.153706 8 Br pz 376 -1.041000 12 C pz
262 -0.990902 8 Br fzzz 173 0.913051 6 C dyz
Vector 286 Occ=0.000000D+00 E= 2.125049D+00
MO Center= 1.4D+00, -7.1D-02, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.415458 7 C px 155 4.501912 6 C s
169 3.036358 6 C dxx 141 2.781178 5 C dxy
383 -2.775757 12 C dxx 209 2.655193 8 Br s
157 -2.557843 6 C py 186 -2.477716 7 C py
315 -2.409589 10 C s 184 -2.369642 7 C s
Vector 287 Occ=0.000000D+00 E= 2.146511D+00
MO Center= 9.6D-01, -4.4D-01, 6.3D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.092396 8 Br s 155 6.954726 6 C s
186 -6.753050 7 C py 184 -6.533871 7 C s
218 5.324135 8 Br py 157 -5.159000 6 C py
210 4.906886 8 Br s 156 3.491182 6 C px
283 -3.424442 9 C px 93 -3.359478 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180581D+00
MO Center= -5.2D-01, 1.4D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.548575 12 C dyy 97 -4.202391 4 C s
40 -3.957041 2 C px 68 3.954202 3 C s
282 -3.650677 9 C s 126 3.582738 5 C s
430 -3.298491 17 H s 297 -3.174732 9 C dxy
209 3.096124 8 Br s 315 -3.032451 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217792D+00
MO Center= 1.4D+00, -1.5D-01, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.343712 8 Br s 155 -9.053148 6 C s
186 7.534963 7 C py 340 6.525050 11 C s
282 6.118167 9 C s 218 -5.925459 8 Br py
210 5.584591 8 Br s 189 -5.186699 7 C px
156 -4.254324 6 C px 311 -3.576152 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249500D+00
MO Center= -7.9D-01, 6.4D-01, -4.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.445790 8 Br s 140 8.059132 5 C dxx
420 -7.131705 16 H s 122 6.423173 5 C s
114 -5.739677 4 C dyy 410 5.254616 15 H s
93 -5.023242 4 C s 210 4.708358 8 Br s
126 -4.450389 5 C s 172 -4.420302 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254971D+00
MO Center= 1.0D+00, -1.5D-01, 1.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.777148 8 Br s 210 7.444709 8 Br s
155 -6.539860 6 C s 244 -5.030377 8 Br dyy
208 -4.943282 8 Br s 223 -4.767773 8 Br px
400 -4.789285 14 H s 246 -4.688066 8 Br dzz
268 4.258945 8 Br fxzz 241 -4.095727 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.295292D+00
MO Center= -4.2D-01, -1.8D-01, -3.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.583648 10 C dyy 440 -7.545346 18 H s
209 7.467469 8 Br s 307 7.160025 10 C s
354 -6.525332 11 C dxx 410 -5.601201 15 H s
450 5.545576 19 H s 336 -5.321273 11 C s
400 5.337269 14 H s 114 5.051980 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339273D+00
MO Center= 2.5D+00, -9.2D-01, 5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.590212 8 Br pz 216 15.230795 8 Br pz
222 -8.927235 8 Br pz 265 -8.666815 8 Br fxxz
270 -8.657863 8 Br fyyz 272 -8.658707 8 Br fzzz
255 -7.526579 8 Br fxxz 260 -7.491336 8 Br fyyz
262 -7.488080 8 Br fzzz 225 4.700039 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344933D+00
MO Center= -1.3D-01, -1.8D-01, -2.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.305529 8 Br s 210 10.457608 8 Br s
184 -8.809170 7 C s 223 -6.522584 8 Br px
450 -6.166437 19 H s 39 -6.124458 2 C s
217 -5.951893 8 Br px 354 5.909831 11 C dxx
189 -5.582049 7 C px 384 5.053388 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368225D+00
MO Center= -1.6D+00, 6.0D-01, -7.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.301569 1 O s 184 -7.022763 7 C s
390 -6.918518 13 H s 155 6.830756 6 C s
218 5.863313 8 Br py 140 5.232962 5 C dxx
420 -5.243841 16 H s 12 4.582513 1 O py
410 4.435491 15 H s 170 4.412989 6 C dxy
Vector 296 Occ=0.000000D+00 E= 2.407401D+00
MO Center= -2.0D-01, 2.2D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.005210 8 Br s 10 -7.069520 1 O s
184 -7.081532 7 C s 210 6.200053 8 Br s
218 5.908502 8 Br py 223 -5.067703 8 Br px
217 -4.175439 8 Br px 390 3.789141 13 H s
384 3.700775 12 C dxy 254 -3.591063 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438285D+00
MO Center= -2.2D+00, 7.7D-01, -9.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.498679 8 Br s 10 -10.409703 1 O s
39 -8.039502 2 C s 53 7.715871 2 C dxx
354 7.685737 11 C dxx 369 7.069343 12 C s
450 -6.953091 19 H s 440 6.877251 18 H s
68 6.826885 3 C s 311 6.263248 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484466D+00
MO Center= 1.0D-01, 4.7D-01, -1.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.218432 5 C s 97 -9.170697 4 C s
282 -7.975814 9 C s 140 -7.831958 5 C dxx
410 -7.575558 15 H s 209 7.383879 8 Br s
420 7.347570 16 H s 112 6.730793 4 C dxy
114 6.194251 4 C dyy 186 -5.782408 7 C py
Vector 299 Occ=0.000000D+00 E= 2.495956D+00
MO Center= 4.7D-01, -1.3D-01, -8.7D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.473894 8 Br s 210 8.921602 8 Br s
185 -7.901083 7 C px 246 -5.790640 8 Br dzz
244 -5.689816 8 Br dyy 184 -5.648450 7 C s
217 -5.594068 8 Br px 208 -5.328002 8 Br s
170 5.300298 6 C dxy 189 -5.030296 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541477D+00
MO Center= 1.1D+00, -4.8D-01, 9.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.882365 8 Br py 215 11.958556 8 Br py
264 -7.883254 8 Br fxxy 184 7.261768 7 C s
221 -7.097767 8 Br py 269 -7.083700 8 Br fyyy
271 -7.003318 8 Br fyzz 311 7.015715 10 C s
210 -6.686420 8 Br s 209 -6.643047 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562567D+00
MO Center= -1.5D+00, 9.9D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.706169 8 Br py 68 8.583792 3 C s
97 -8.341808 4 C s 215 7.270498 8 Br py
189 6.528579 7 C px 83 6.032388 3 C dxy
209 -5.933022 8 Br s 54 5.639967 2 C dxy
112 5.643185 4 C dxy 160 -5.639370 6 C px
Vector 302 Occ=0.000000D+00 E= 2.613169D+00
MO Center= -3.1D-01, 7.1D-02, -3.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.674156 8 Br s 217 9.358041 8 Br px
170 9.162986 6 C dxy 184 9.205468 7 C s
209 -8.983765 8 Br s 384 8.924155 12 C dxy
189 7.214006 7 C px 223 6.284033 8 Br px
214 5.412936 8 Br px 155 -5.385818 6 C s
Vector 303 Occ=0.000000D+00 E= 2.632193D+00
MO Center= -7.9D-01, 6.4D-01, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.396294 8 Br pz 216 1.382388 8 Br pz
265 -1.034452 8 Br fxxz 272 -0.903437 8 Br fzzz
270 -0.897503 8 Br fyyz 222 -0.856626 8 Br pz
225 0.718889 8 Br pz 255 -0.657885 8 Br fxxz
262 -0.644708 8 Br fzzz 154 0.637481 6 C pz
Vector 304 Occ=0.000000D+00 E= 2.649381D+00
MO Center= -8.2D-01, -1.8D-02, -5.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.602855 7 C pz 310 0.591661 10 C pz
219 0.566008 8 Br pz 281 0.556980 9 C pz
38 -0.542232 2 C pz 306 -0.521149 10 C pz
96 -0.506106 4 C pz 179 -0.507183 7 C pz
191 0.506203 7 C pz 339 0.501643 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778915D+00
MO Center= -1.8D+00, 8.5D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.932077 8 Br px 209 10.904758 8 Br s
214 6.842193 8 Br px 189 5.269882 7 C px
263 -4.260300 8 Br fxxx 210 -4.137205 8 Br s
266 -4.145609 8 Br fxyy 268 -4.155331 8 Br fxzz
220 -4.029290 8 Br px 39 3.961421 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791673D+00
MO Center= -1.7D+00, 4.0D-01, -8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.010618 12 C pz 67 0.923265 3 C pz
339 -0.864998 11 C pz 217 0.854882 8 Br px
209 0.826710 8 Br s 162 0.782372 6 C pz
63 -0.684422 3 C pz 335 0.647072 11 C pz
368 -0.607074 12 C pz 310 0.591225 10 C pz
Vector 307 Occ=0.000000D+00 E= 2.807513D+00
MO Center= -6.8D-01, -4.0D-01, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.941955 8 Br s 183 0.907056 7 C pz
310 -0.904350 10 C pz 217 0.867144 8 Br px
96 -0.766035 4 C pz 306 0.670891 10 C pz
179 -0.664056 7 C pz 339 -0.651469 11 C pz
298 -0.564567 9 C dxz 92 0.560629 4 C pz
Vector 308 Occ=0.000000D+00 E= 2.813965D+00
MO Center= 3.0D-01, -1.3D-03, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.341028 8 Br s 217 17.634000 8 Br px
214 10.100741 8 Br px 208 -6.686330 8 Br s
263 -6.532474 8 Br fxxx 282 6.355683 9 C s
241 -6.304026 8 Br dxx 268 -6.203967 8 Br fxzz
246 -6.011141 8 Br dzz 220 -5.920252 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.819051D+00
MO Center= -4.3D-01, 1.5D+00, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.001233 5 C pz 38 -0.836626 2 C pz
376 -0.783653 12 C pz 209 0.754216 8 Br s
96 0.745092 4 C pz 121 -0.747999 5 C pz
217 0.610210 8 Br px 34 0.600328 2 C pz
183 0.561498 7 C pz 92 -0.549602 4 C pz
Vector 310 Occ=0.000000D+00 E= 2.838399D+00
MO Center= -8.4D-01, -5.8D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.100437 9 C pz 162 -0.824473 6 C pz
277 -0.784685 9 C pz 376 0.773442 12 C pz
368 0.766231 12 C pz 267 0.659984 8 Br fxyz
202 0.573424 7 C dyz 364 -0.540877 12 C pz
154 -0.531850 6 C pz 96 0.519709 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841781D+00
MO Center= -7.9D-01, 7.5D-01, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.880649 5 C pz 67 -0.695875 3 C pz
310 0.686613 10 C pz 121 -0.626195 5 C pz
96 -0.582496 4 C pz 339 -0.555257 11 C pz
38 0.552355 2 C pz 63 0.502264 3 C pz
306 -0.490405 10 C pz 46 0.484642 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895316D+00
MO Center= -6.6D-01, 1.8D+00, -3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.863278 12 C s 156 6.249396 6 C px
370 5.682000 12 C px 217 -5.423875 8 Br px
40 -4.639966 2 C px 155 -4.515715 6 C s
410 4.209476 15 H s 10 -4.133750 1 O s
68 3.911554 3 C s 189 -3.293376 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917280D+00
MO Center= -1.0D+00, -1.1D+00, -6.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.033409 8 Br s 155 -8.633759 6 C s
185 -6.346644 7 C px 39 6.236895 2 C s
217 5.205863 8 Br px 440 -4.975822 18 H s
157 4.655702 6 C py 184 4.574101 7 C s
370 4.050705 12 C px 208 -3.915209 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925411D+00
MO Center= -8.9D-01, 3.0D-01, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.031094 6 C pz 154 0.981374 6 C pz
38 -0.786864 2 C pz 368 0.779943 12 C pz
150 -0.650650 6 C pz 183 -0.605026 7 C pz
202 -0.607672 7 C dyz 281 -0.585224 9 C pz
376 -0.584093 12 C pz 209 -0.565491 8 Br s
Vector 315 Occ=0.000000D+00 E= 3.026355D+00
MO Center= -7.2D-01, -5.1D-02, -5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.145005 8 Br s 217 5.082157 8 Br px
184 4.085056 7 C s 156 -3.419584 6 C px
369 -3.264493 12 C s 370 -3.249194 12 C px
214 2.929823 8 Br px 430 -2.844115 17 H s
186 2.625380 7 C py 283 2.605606 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042651D+00
MO Center= -7.9D-01, 5.7D-01, -4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.633918 9 C s 68 4.371550 3 C s
420 -4.126277 16 H s 157 3.725496 6 C py
127 3.653156 5 C px 340 -3.489492 11 C s
126 -3.452194 5 C s 341 -3.425690 11 C px
371 -3.407981 12 C py 450 -3.305631 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049403D+00
MO Center= -9.2D-01, 3.1D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.727138 8 Br fxyz 191 0.718301 7 C pz
162 -0.646793 6 C pz 51 0.627926 2 C dyz
323 0.613921 10 C dyz 379 0.596456 12 C dxz
165 -0.529763 6 C dxz 350 0.514354 11 C dxz
138 0.507310 5 C dyz 202 0.500879 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065501D+00
MO Center= -1.0D+00, -9.9D-01, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.279681 8 Br s 184 4.777485 7 C s
217 3.954084 8 Br px 282 -3.634695 9 C s
214 2.238133 8 Br px 283 2.229040 9 C px
185 -2.170205 7 C px 341 2.072164 11 C px
430 -2.052884 17 H s 315 1.944150 10 C s
Vector 319 Occ=0.000000D+00 E= 3.079701D+00
MO Center= -3.7D-01, 1.7D+00, -2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.312026 8 Br s 39 -5.488350 2 C s
370 -4.871765 12 C px 155 4.656434 6 C s
217 3.904511 8 Br px 218 -3.796124 8 Br py
184 3.680030 7 C s 127 3.619069 5 C px
156 -3.392207 6 C px 208 -2.614349 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.082659D+00
MO Center= -9.0D-01, 4.7D-01, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.147818 6 C pz 376 -1.067365 12 C pz
209 0.823858 8 Br s 39 -0.655780 2 C s
267 0.646771 8 Br fxyz 191 -0.639236 7 C pz
49 0.631185 2 C dxz 321 -0.556147 10 C dxz
370 -0.557509 12 C px 381 0.539698 12 C dyz
Vector 321 Occ=0.000000D+00 E= 3.135096D+00
MO Center= -7.7D-01, 1.0D+00, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.121836 6 C pz 368 -0.969746 12 C pz
162 0.894635 6 C pz 158 -0.880227 6 C pz
376 -0.860870 12 C pz 372 0.803160 12 C pz
96 0.758066 4 C pz 67 -0.734895 3 C pz
150 -0.703459 6 C pz 115 -0.648953 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152092D+00
MO Center= -8.2D-01, -2.6D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.962151 7 C pz 339 -0.898865 11 C pz
387 -0.794169 12 C dyz 310 0.787027 10 C pz
329 0.755542 10 C dyz 173 0.737459 6 C dyz
356 -0.727708 11 C dxz 300 -0.689640 9 C dyz
281 -0.683740 9 C pz 38 0.677832 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207088D+00
MO Center= -1.7D+00, 9.2D-01, -8.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.103221 1 O s 68 -3.444195 3 C s
39 3.392845 2 C s 14 -3.017579 1 O s
156 2.832869 6 C px 40 2.341790 2 C px
155 2.274769 6 C s 186 -2.168710 7 C py
27 -1.860912 1 O dyy 29 -1.793334 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.209845D+00
MO Center= -9.4D-01, 2.5D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.813884 10 C dyz 107 -0.672258 4 C dxz
78 0.633049 3 C dxz 138 -0.634300 5 C dyz
294 0.582448 9 C dyz 329 -0.519690 10 C dyz
51 -0.514014 2 C dyz 358 0.481867 11 C dyz
350 0.453325 11 C dxz 202 0.448337 7 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215755D+00
MO Center= -8.0D-01, 2.3D-02, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.840492 10 C dxz 292 0.790994 9 C dxz
109 0.663375 4 C dyz 352 -0.599721 11 C dyz
327 0.536610 10 C dxz 298 -0.533534 9 C dxz
80 0.506223 3 C dyz 196 -0.506792 7 C dyz
368 0.484887 12 C pz 57 0.394078 2 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226084D+00
MO Center= -1.0D+00, 1.5D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.468665 7 C s 155 -4.352276 6 C s
340 4.100048 11 C s 68 4.019460 3 C s
282 3.862914 9 C s 186 3.330093 7 C py
10 -2.337977 1 O s 209 -2.347064 8 Br s
440 -2.285410 18 H s 40 -2.271635 2 C px
Vector 327 Occ=0.000000D+00 E= 3.256340D+00
MO Center= -9.8D-01, -9.0D-02, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.671817 6 C s 157 -4.535290 6 C py
185 3.901057 7 C px 370 -3.777098 12 C px
186 -3.531547 7 C py 184 -3.481945 7 C s
209 -3.466517 8 Br s 39 -3.297393 2 C s
371 2.557114 12 C py 41 2.431512 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297579D+00
MO Center= -8.7D-01, 1.8D+00, -4.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.926214 5 C dxz 86 0.905825 3 C dyz
80 -0.844497 3 C dyz 49 0.801514 2 C dxz
115 -0.719446 4 C dyz 142 -0.664710 5 C dxz
51 0.652896 2 C dyz 109 0.605190 4 C dyz
57 -0.481537 2 C dyz 55 -0.456114 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307483D+00
MO Center= -1.3D+00, 7.0D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.932904 1 O s 369 -5.705810 12 C s
155 5.489189 6 C s 370 -5.156801 12 C px
68 -5.034520 3 C s 156 -4.844499 6 C px
40 3.534799 2 C px 217 -3.396785 8 Br px
184 3.264849 7 C s 210 2.113170 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314895D+00
MO Center= -1.0D+00, -9.4D-02, -6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.450158 7 C s 126 6.116720 5 C s
39 -5.933397 2 C s 156 -5.391030 6 C px
369 -4.321851 12 C s 370 -4.138422 12 C px
340 -3.918953 11 C s 68 3.051704 3 C s
97 -2.899663 4 C s 10 -2.820386 1 O s
Vector 331 Occ=0.000000D+00 E= 3.317929D+00
MO Center= -7.7D-01, -9.8D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.912632 9 C dyz 300 -0.894087 9 C dyz
350 -0.812557 11 C dxz 356 0.751220 11 C dxz
196 -0.703107 7 C dyz 202 0.631580 7 C dyz
327 -0.603119 10 C dxz 321 0.598209 10 C dxz
165 -0.508704 6 C dxz 194 -0.456272 7 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336108D+00
MO Center= -1.6D+00, 2.8D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.209844 1 O s 282 -3.386240 9 C s
40 3.320976 2 C px 340 -3.263135 11 C s
370 -3.163154 12 C px 410 -2.934547 15 H s
97 2.575025 4 C s 384 -2.567606 12 C dxy
170 -2.295425 6 C dxy 156 -1.932988 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356177D+00
MO Center= -1.0D+00, 7.9D-03, -6.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.811760 11 C dyz 196 -0.674127 7 C dyz
292 0.649654 9 C dxz 49 -0.609540 2 C dxz
381 -0.597232 12 C dyz 51 0.590321 2 C dyz
329 0.569465 10 C dyz 358 -0.570438 11 C dyz
107 -0.564588 4 C dxz 138 -0.518889 5 C dyz
Vector 334 Occ=0.000000D+00 E= 3.360196D+00
MO Center= -8.3D-01, 8.5D-01, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.895675 4 C s 369 -5.151714 12 C s
10 4.637776 1 O s 156 -4.615039 6 C px
155 4.505515 6 C s 370 -3.496833 12 C px
69 -3.127287 3 C px 209 -3.093923 8 Br s
400 -3.075218 14 H s 40 2.936453 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371586D+00
MO Center= -5.8D-01, 9.6D-01, -4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.880034 6 C dyz 78 0.834018 3 C dxz
138 0.765909 5 C dyz 144 -0.597149 5 C dyz
187 0.596519 7 C pz 84 -0.590029 3 C dxz
165 -0.538227 6 C dxz 194 -0.539308 7 C dxz
173 0.530184 6 C dyz 158 -0.522859 6 C pz
Vector 336 Occ=0.000000D+00 E= 3.378667D+00
MO Center= -8.2D-01, -9.9D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.611647 10 C s 155 -6.755218 6 C s
282 -6.211588 9 C s 430 -4.018573 17 H s
217 -3.987626 8 Br px 126 3.782483 5 C s
450 -3.674107 19 H s 283 3.345324 9 C px
369 3.342861 12 C s 185 -3.285595 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385272D+00
MO Center= -7.9D-01, 9.4D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.055144 6 C dxy 384 2.954404 12 C dxy
68 2.820288 3 C s 369 2.459007 12 C s
209 -2.434445 8 Br s 217 -2.310717 8 Br px
440 2.070468 18 H s 39 -1.975083 2 C s
103 -1.753135 4 C py 54 1.719637 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395532D+00
MO Center= -1.1D+00, 5.7D-01, -5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.361390 12 C s 155 5.827905 6 C s
68 -3.706488 3 C s 311 -3.628180 10 C s
282 -3.569020 9 C s 186 -3.344881 7 C py
39 3.251048 2 C s 97 -2.987702 4 C s
156 2.910343 6 C px 209 2.151488 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408740D+00
MO Center= -1.1D+00, 5.5D-01, -5.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.488474 12 C s 39 -4.852079 2 C s
340 -4.740304 11 C s 282 -3.855238 9 C s
155 3.431914 6 C s 40 -3.270216 2 C px
341 -3.232461 11 C px 97 -2.766001 4 C s
440 2.515918 18 H s 10 -2.374358 1 O s
Vector 340 Occ=0.000000D+00 E= 3.440724D+00
MO Center= -3.0D-01, 5.7D-01, -3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.419374 7 C s 282 -3.982454 9 C s
284 -2.810806 9 C py 39 -2.778153 2 C s
185 -2.708652 7 C px 370 -2.607560 12 C px
156 -2.567159 6 C px 209 2.409263 8 Br s
311 2.315716 10 C s 430 -2.323611 17 H s
Vector 341 Occ=0.000000D+00 E= 3.459794D+00
MO Center= -1.3D+00, 5.7D-01, -6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.876189 6 C pz 372 -0.794588 12 C pz
51 0.787392 2 C dyz 107 -0.773827 4 C dxz
55 0.766094 2 C dxz 352 -0.739950 11 C dyz
292 -0.734766 9 C dxz 49 -0.722906 2 C dxz
376 0.716829 12 C pz 162 -0.686300 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472756D+00
MO Center= -6.8D-01, -2.5D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.631945 10 C s 282 -6.104642 9 C s
217 4.664262 8 Br px 369 4.661190 12 C s
155 -4.365539 6 C s 340 -3.928249 11 C s
126 3.510374 5 C s 39 -3.277225 2 C s
313 2.801074 10 C py 214 2.597006 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492484D+00
MO Center= -4.7D-01, -2.8D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.765563 10 C dxz 294 0.759499 9 C dyz
187 0.753232 7 C pz 285 -0.709981 9 C pz
196 0.695823 7 C dyz 171 -0.681308 6 C dxz
300 -0.641035 9 C dyz 165 0.630320 6 C dxz
372 -0.613080 12 C pz 78 -0.572762 3 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497916D+00
MO Center= -8.5D-01, -1.0D-01, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.628159 3 C s 97 -5.865198 4 C s
340 5.667869 11 C s 40 -4.358233 2 C px
217 -4.153189 8 Br px 311 -3.971998 10 C s
39 -3.595139 2 C s 370 3.270175 12 C px
155 -3.223871 6 C s 70 -3.186846 3 C py
Vector 345 Occ=0.000000D+00 E= 3.510983D+00
MO Center= -6.3D-01, 4.7D-01, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.186310 11 C s 369 -6.812810 12 C s
311 -5.943201 10 C s 97 5.829338 4 C s
68 -5.592474 3 C s 126 -5.385190 5 C s
155 5.198548 6 C s 157 5.074130 6 C py
282 4.900119 9 C s 127 4.284560 5 C px
Vector 346 Occ=0.000000D+00 E= 3.530158D+00
MO Center= -1.3D+00, 6.7D-01, -6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.893258 5 C s 371 -5.838874 12 C py
97 -4.111949 4 C s 10 3.601091 1 O s
40 3.587627 2 C px 99 3.419317 4 C py
156 -3.430248 6 C px 282 3.131387 9 C s
284 3.039837 9 C py 185 3.012277 7 C px
Vector 347 Occ=0.000000D+00 E= 3.530576D+00
MO Center= -8.8D-01, 5.7D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.580495 5 C s 371 -1.321372 12 C py
97 -1.007556 4 C s 10 0.804985 1 O s
99 0.808245 4 C py 40 0.794740 2 C px
55 -0.796916 2 C dxz 49 0.748673 2 C dxz
156 -0.748944 6 C px 158 0.727910 6 C pz
Vector 348 Occ=0.000000D+00 E= 3.547804D+00
MO Center= -8.2D-01, 2.8D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.337161 10 C s 369 10.255502 12 C s
97 -9.744193 4 C s 68 9.670773 3 C s
155 -9.141538 6 C s 282 -9.048331 9 C s
340 -6.462543 11 C s 370 6.294323 12 C px
156 5.995082 6 C px 184 5.176527 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568652D+00
MO Center= -8.8D-01, 1.7D-01, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.984982 9 C dxz 84 0.902227 3 C dxz
113 0.863092 4 C dxz 292 0.850061 9 C dxz
327 -0.844535 10 C dxz 78 -0.756261 3 C dxz
381 0.751845 12 C dyz 107 -0.729231 4 C dxz
387 -0.725974 12 C dyz 321 0.685773 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580797D+00
MO Center= -8.7D-01, 1.1D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.387405 11 C s 97 -3.813202 4 C s
184 -3.653980 7 C s 311 -2.809383 10 C s
217 -2.673383 8 Br px 39 -2.577722 2 C s
127 -2.589102 5 C px 99 2.206358 4 C py
371 2.177037 12 C py 126 2.103159 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589266D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.020015 6 C dxz 57 0.968496 2 C dyz
165 -0.868423 6 C dxz 144 0.827508 5 C dyz
51 -0.759715 2 C dyz 86 0.721368 3 C dyz
55 0.717695 2 C dxz 138 -0.710804 5 C dyz
142 -0.687723 5 C dxz 49 -0.651781 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599338D+00
MO Center= -7.6D-01, 4.2D-01, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.155316 12 C dxz 162 1.013382 6 C pz
376 -0.933118 12 C pz 379 -0.914964 12 C dxz
171 0.775860 6 C dxz 115 -0.693699 4 C dyz
113 0.682672 4 C dxz 107 -0.676567 4 C dxz
109 0.669849 4 C dyz 329 -0.661780 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616644D+00
MO Center= -8.9D-01, -5.6D-01, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.057736 7 C dyz 162 0.968310 6 C pz
196 -0.930703 7 C dyz 358 0.874532 11 C dyz
356 -0.843391 11 C dxz 385 0.818751 12 C dxz
352 -0.812680 11 C dyz 379 -0.692376 12 C dxz
376 -0.687197 12 C pz 329 0.665260 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622632D+00
MO Center= -7.6D-01, 1.9D-01, -4.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.878817 3 C s 39 -6.101368 2 C s
282 -5.905312 9 C s 369 5.325513 12 C s
156 4.957819 6 C px 184 4.707312 7 C s
155 -4.465348 6 C s 370 4.043518 12 C px
185 -3.062554 7 C px 340 2.962541 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632546D+00
MO Center= -1.0D+00, -2.3D-02, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.422146 5 C s 184 -4.368369 7 C s
97 -4.058653 4 C s 282 3.387780 9 C s
369 2.600145 12 C s 189 -2.536822 7 C px
127 -2.181911 5 C px 342 -2.173629 11 C py
160 1.992614 6 C px 10 1.958057 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657892D+00
MO Center= -1.0D+00, -5.0D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.286767 11 C dxz 387 1.267453 12 C dyz
381 -0.960478 12 C dyz 142 0.819864 5 C dxz
343 0.797155 11 C pz 329 -0.781319 10 C dyz
372 -0.743409 12 C pz 327 -0.724046 10 C dxz
173 0.710788 6 C dyz 350 -0.704243 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.672248D+00
MO Center= -7.3D-01, 5.5D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.932393 6 C s 369 -8.596998 12 C s
311 -7.499069 10 C s 97 7.234939 4 C s
282 6.151340 9 C s 126 -4.882688 5 C s
340 4.814417 11 C s 68 -4.533375 3 C s
370 -4.172496 12 C px 184 -4.120786 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691322D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.592482 2 C dxz 86 1.317347 3 C dyz
115 -1.238211 4 C dyz 142 1.150112 5 C dxz
158 1.142046 6 C pz 200 1.079184 7 C dxz
387 -1.019899 12 C dyz 372 -0.991428 12 C pz
42 0.974023 2 C pz 71 -0.960763 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717736D+00
MO Center= -9.8D-01, 6.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.176656 9 C dyz 200 1.084353 7 C dxz
329 -0.989245 10 C dyz 86 -0.898368 3 C dyz
115 0.884876 4 C dyz 144 0.871932 5 C dyz
138 -0.739982 5 C dyz 57 -0.728793 2 C dyz
113 -0.726213 4 C dxz 194 -0.676309 7 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727698D+00
MO Center= -1.2D+00, 5.0D-01, -6.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.237361 11 C s 157 -10.867126 6 C py
369 -9.730351 12 C s 371 9.673738 12 C py
126 9.573126 5 C s 185 6.426732 7 C px
184 -6.141094 7 C s 156 -5.227481 6 C px
282 5.016135 9 C s 128 -4.169199 5 C py
Vector 361 Occ=0.000000D+00 E= 3.740287D+00
MO Center= -9.9D-01, 7.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.586888 5 C s 39 -11.536329 2 C s
157 -9.420346 6 C py 371 9.284583 12 C py
97 -8.757076 4 C s 68 8.441754 3 C s
340 7.545104 11 C s 40 -6.059648 2 C px
185 5.628907 7 C px 311 -5.461372 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750540D+00
MO Center= -5.4D-01, 1.3D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.993434 7 C s 39 8.101013 2 C s
282 -6.867655 9 C s 155 -6.585157 6 C s
68 -6.500133 3 C s 311 6.362110 10 C s
97 6.243799 4 C s 340 -6.034212 11 C s
370 3.909291 12 C px 371 -3.866081 12 C py
Vector 363 Occ=0.000000D+00 E= 3.775760D+00
MO Center= -1.3D+00, 4.6D-01, -7.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.185883 3 C s 39 6.965838 2 C s
126 -5.541471 5 C s 97 4.949047 4 C s
282 -4.443684 9 C s 184 4.334785 7 C s
155 3.748631 6 C s 369 -3.499313 12 C s
157 3.357174 6 C py 127 3.307054 5 C px
Vector 364 Occ=0.000000D+00 E= 3.777272D+00
MO Center= -1.8D+00, 8.0D-01, -7.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.462031 3 C s 39 4.248048 2 C s
126 -3.484625 5 C s 97 3.041660 4 C s
282 -2.667540 9 C s 184 2.599333 7 C s
155 2.471309 6 C s 369 -2.175955 12 C s
157 2.123073 6 C py 127 2.088814 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816664D+00
MO Center= -6.8D-01, -1.3D-01, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.480075 6 C dyz 387 -2.274080 12 C dyz
202 1.541948 7 C dyz 298 1.356434 9 C dxz
358 -1.220413 11 C dyz 327 1.190006 10 C dxz
142 1.174950 5 C dxz 55 1.112846 2 C dxz
171 -1.104677 6 C dxz 167 -1.085974 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834652D+00
MO Center= -9.6D-01, 1.5D+00, -5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.464264 7 C s 155 14.255311 6 C s
340 13.650222 11 C s 369 -13.260245 12 C s
311 -10.825542 10 C s 282 10.399971 9 C s
371 7.042941 12 C py 157 -6.643615 6 C py
341 5.396571 11 C px 185 4.438764 7 C px
Vector 367 Occ=0.000000D+00 E= 3.853225D+00
MO Center= -1.7D+00, 1.0D+00, -7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.231751 12 C dxz 171 2.024858 6 C dxz
57 -1.791772 2 C dyz 144 1.261253 5 C dyz
200 -0.995531 7 C dxz 173 0.974463 6 C dyz
379 -0.899821 12 C dxz 84 -0.893977 3 C dxz
356 -0.897208 11 C dxz 165 -0.842484 6 C dxz
Vector 368 Occ=0.000000D+00 E= 3.857135D+00
MO Center= -9.6D-01, -9.4D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.720175 6 C s 369 -13.267550 12 C s
39 9.735683 2 C s 126 -9.656875 5 C s
68 -8.063441 3 C s 97 7.821072 4 C s
184 -6.916546 7 C s 340 5.290269 11 C s
40 4.647797 2 C px 311 -4.482539 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879208D+00
MO Center= -6.5D-01, 2.8D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.452529 12 C s 155 -12.666936 6 C s
126 12.495417 5 C s 39 -12.356602 2 C s
68 11.453168 3 C s 97 -9.449211 4 C s
157 -9.101652 6 C py 127 -6.239424 5 C px
186 -4.478719 7 C py 156 4.351936 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909766D+00
MO Center= -8.6D-01, 7.6D-01, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.255003 12 C s 155 16.732081 6 C s
39 9.696224 2 C s 68 -9.123487 3 C s
184 -8.691938 7 C s 370 -6.448300 12 C px
112 6.414218 4 C dxy 40 6.196461 2 C px
97 6.053962 4 C s 156 -5.983576 6 C px
Vector 371 Occ=0.000000D+00 E= 3.933111D+00
MO Center= -9.5D-01, -5.6D-02, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.179086 7 C s 39 10.560337 2 C s
170 -9.291427 6 C dxy 282 -9.052706 9 C s
384 -8.992751 12 C dxy 311 7.688165 10 C s
326 7.663782 10 C dxy 155 -7.149598 6 C s
340 -7.113319 11 C s 97 6.722201 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954981D+00
MO Center= -1.1D+00, 2.3D+00, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.776320 14 H pz 408 -0.664084 14 H pz
415 0.647992 15 H pz 80 -0.553030 3 C dyz
86 0.548440 3 C dyz 418 -0.505438 15 H pz
109 -0.479103 4 C dyz 200 -0.443482 7 C dxz
173 0.364333 6 C dyz 84 -0.359595 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967622D+00
MO Center= -1.5D+00, -1.3D+00, -8.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832471 6 C pz 445 0.814523 18 H pz
376 -0.698356 12 C pz 448 -0.666844 18 H pz
191 -0.637022 7 C pz 323 0.594491 10 C dyz
329 -0.480780 10 C dyz 455 0.465883 19 H pz
387 -0.434653 12 C dyz 435 0.429254 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998481D+00
MO Center= -6.3D-01, 1.8D+00, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.699381 14 H pz 408 -0.660313 14 H pz
415 -0.621698 15 H pz 86 0.617541 3 C dyz
418 0.562968 15 H pz 435 -0.509604 17 H pz
115 -0.505674 4 C dyz 300 0.485039 9 C dyz
438 0.486960 17 H pz 80 -0.471931 3 C dyz
Vector 375 Occ=0.000000D+00 E= 4.000050D+00
MO Center= -8.0D-01, -8.5D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.755534 17 H pz 356 0.724275 11 C dxz
438 -0.677818 17 H pz 455 -0.622798 19 H pz
350 -0.597632 11 C dxz 458 0.579191 19 H pz
300 -0.559307 9 C dyz 387 0.528712 12 C dyz
294 0.520487 9 C dyz 173 -0.471475 6 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006685D+00
MO Center= -1.2D+00, 1.4D+00, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.030719 4 C s 68 5.994218 3 C s
112 5.124420 4 C dxy 410 -4.034298 15 H s
83 3.368903 3 C dxy 326 3.147371 10 C dxy
126 2.990489 5 C s 369 2.893231 12 C s
128 2.822308 5 C py 370 2.792855 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021361D+00
MO Center= -1.1D+00, -9.4D-01, -6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.675447 10 C dyz 445 -0.645721 18 H pz
448 0.641826 18 H pz 455 0.608437 19 H pz
356 -0.605215 11 C dxz 458 -0.580539 19 H pz
142 0.521797 5 C dxz 425 0.483360 16 H pz
323 -0.479445 10 C dyz 435 0.466278 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041617D+00
MO Center= 1.4D-01, 9.3D-01, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.066297 6 C pz 425 -0.908799 16 H pz
376 -0.877381 12 C pz 428 0.854379 16 H pz
142 -0.782839 5 C dxz 136 0.644049 5 C dxz
129 -0.583745 5 C pz 191 -0.556192 7 C pz
455 0.508008 19 H pz 158 0.484677 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042314D+00
MO Center= -2.4D+00, 1.3D+00, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.083628 2 C s 369 -5.378793 12 C s
97 3.895775 4 C s 365 2.964959 12 C s
282 -2.789232 9 C s 68 -2.397337 3 C s
311 2.385363 10 C s 386 2.381861 12 C dyy
430 -2.245700 17 H s 54 2.170785 2 C dxy
Vector 380 Occ=0.000000D+00 E= 4.045563D+00
MO Center= -9.4D-01, 6.6D-02, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.936930 6 C s 340 5.710500 11 C s
184 -5.485335 7 C s 369 -5.101667 12 C s
311 -4.574448 10 C s 140 3.822177 5 C dxx
126 -3.774083 5 C s 420 -3.431364 16 H s
39 3.405206 2 C s 97 3.254572 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065855D+00
MO Center= -8.5D-01, 3.6D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.965588 6 C s 369 -6.086849 12 C s
126 -4.881872 5 C s 97 3.729989 4 C s
140 3.505490 5 C dxx 420 -3.446577 16 H s
370 -3.243418 12 C px 311 -2.871850 10 C s
39 2.626605 2 C s 156 -2.615720 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100397D+00
MO Center= -5.8D-01, 4.5D-01, -4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.619732 5 C s 97 -7.238846 4 C s
39 -6.840705 2 C s 68 5.585741 3 C s
430 -4.482368 17 H s 122 -4.171656 5 C s
140 -4.105746 5 C dxx 157 -4.047734 6 C py
299 3.863909 9 C dyy 278 3.746376 9 C s
Vector 383 Occ=0.000000D+00 E= 4.122942D+00
MO Center= -8.6D-01, -1.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.920677 11 C s 311 -5.653189 10 C s
371 4.166591 12 C py 184 -3.900602 7 C s
354 -3.898571 11 C dxx 450 3.909939 19 H s
40 -3.558292 2 C px 170 3.115418 6 C dxy
336 -2.972617 11 C s 10 -2.945984 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139360D+00
MO Center= -1.1D+00, 4.0D-01, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.698297 9 C s 311 -11.734971 10 C s
369 -10.446937 12 C s 155 9.286075 6 C s
184 -8.702084 7 C s 68 -8.258954 3 C s
340 7.397309 11 C s 97 5.635210 4 C s
39 5.200074 2 C s 307 4.455360 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165263D+00
MO Center= -1.3D+00, 5.2D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.380982 11 C s 282 6.895399 9 C s
68 6.859783 3 C s 311 -6.615957 10 C s
126 5.503499 5 C s 184 -5.333445 7 C s
39 -4.931205 2 C s 369 -4.548093 12 C s
386 4.014720 12 C dyy 97 -3.959724 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201671D+00
MO Center= -6.9D-01, 4.8D-01, -4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.200568 4 C s 68 -5.450978 3 C s
93 -5.232500 4 C s 311 5.213158 10 C s
126 -4.055671 5 C s 307 -4.013430 10 C s
114 -3.392594 4 C dyy 111 -3.274382 4 C dxx
410 3.059731 15 H s 340 -2.947854 11 C s
Vector 387 Occ=0.000000D+00 E= 4.216660D+00
MO Center= -9.5D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.996355 10 C s 282 -5.609388 9 C s
340 -5.503039 11 C s 184 3.330048 7 C s
172 -3.311391 6 C dyy 157 2.990140 6 C py
297 2.731224 9 C dxy 83 -2.665984 3 C dxy
126 -2.608992 5 C s 326 2.610740 10 C dxy
Vector 388 Occ=0.000000D+00 E= 4.233043D+00
MO Center= -1.1D+00, 6.6D-03, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.403293 6 C s 68 -5.875740 3 C s
282 -5.785616 9 C s 126 -5.689982 5 C s
97 4.849196 4 C s 369 4.462285 12 C s
340 -3.830392 11 C s 170 -3.117837 6 C dxy
186 -2.988620 7 C py 420 2.923934 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261538D+00
MO Center= -8.1D-01, -2.4D-01, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.741947 7 C s 68 -5.897335 3 C s
282 -5.731278 9 C s 39 5.658988 2 C s
369 -4.676408 12 C s 354 3.744574 11 C dxx
40 3.521102 2 C px 450 -3.429970 19 H s
217 3.221918 8 Br px 140 3.196247 5 C dxx
Vector 390 Occ=0.000000D+00 E= 4.269829D+00
MO Center= -2.5D+00, 2.2D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.686428 10 C s 41 3.156697 2 C py
68 -2.826899 3 C s 315 -2.723508 10 C s
186 2.489020 7 C py 283 2.453132 9 C px
371 2.320297 12 C py 101 2.204726 4 C s
140 2.174437 5 C dxx 83 -1.979938 3 C dxy
Vector 391 Occ=0.000000D+00 E= 4.287873D+00
MO Center= -9.8D-01, 1.5D+00, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.708736 4 C s 369 -3.461307 12 C s
126 -3.154451 5 C s 184 3.015184 7 C s
450 -3.021766 19 H s 420 -2.842025 16 H s
155 -2.742829 6 C s 41 -2.715905 2 C py
122 2.683636 5 C s 127 2.679580 5 C px
Vector 392 Occ=0.000000D+00 E= 4.315203D+00
MO Center= -1.2D+00, 1.2D+00, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.678081 6 C s 369 -4.137097 12 C s
97 4.074698 4 C s 69 -3.874139 3 C px
283 -3.869713 9 C px 98 -3.628725 4 C px
311 -3.636065 10 C s 312 -3.345947 10 C px
186 -2.961766 7 C py 340 2.764036 11 C s
Vector 393 Occ=0.000000D+00 E= 4.354016D+00
MO Center= -3.3D-01, 8.4D-01, -3.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.373087 6 C s 128 5.845922 5 C py
369 5.405243 12 C s 98 -4.636379 4 C px
157 4.507383 6 C py 41 -4.244192 2 C py
69 -4.088550 3 C px 156 3.783403 6 C px
186 3.757839 7 C py 283 3.666918 9 C px
Vector 394 Occ=0.000000D+00 E= 4.367610D+00
MO Center= -1.1D+00, 8.6D-01, -5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.085175 5 C s 41 5.620232 2 C py
369 5.485291 12 C s 69 4.489493 3 C px
39 4.209195 2 C s 98 4.167425 4 C px
128 -3.966262 5 C py 68 -3.778889 3 C s
297 -3.497608 9 C dxy 155 -3.410271 6 C s
Vector 395 Occ=0.000000D+00 E= 4.387369D+00
MO Center= -7.1D-01, -3.9D-01, -5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.159602 6 C px 370 8.591821 12 C px
186 -7.195449 7 C py 342 7.212657 11 C py
312 -5.840200 10 C px 39 5.672397 2 C s
340 -5.578073 11 C s 283 -5.368941 9 C px
311 4.043329 10 C s 128 3.910025 5 C py
Vector 396 Occ=0.000000D+00 E= 4.408091D+00
MO Center= -1.9D+00, -3.9D-01, -9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.204096 12 C px 156 8.026313 6 C px
342 5.817779 11 C py 155 -5.394082 6 C s
126 4.664521 5 C s 371 4.589609 12 C py
186 -4.402991 7 C py 157 -4.120507 6 C py
312 -3.961544 10 C px 283 -3.220320 9 C px
Vector 397 Occ=0.000000D+00 E= 4.420063D+00
MO Center= -1.9D-01, 2.4D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.487764 12 C px 156 8.137637 6 C px
41 -5.565488 2 C py 128 5.395254 5 C py
218 4.650940 8 Br py 198 4.541926 7 C dxx
217 -3.937224 8 Br px 186 -3.732271 7 C py
98 -3.650260 4 C px 70 -2.952723 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452769D+00
MO Center= -3.4D-01, 6.0D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.549020 7 C s 218 5.580096 8 Br py
420 4.796338 16 H s 140 -4.746931 5 C dxx
39 -4.263365 2 C s 410 -4.142292 15 H s
450 -4.103233 19 H s 217 4.026082 8 Br px
354 3.893156 11 C dxx 180 -3.678349 7 C s
Vector 399 Occ=0.000000D+00 E= 4.463959D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.672255 8 Br pz 216 21.235691 8 Br pz
255 -14.240483 8 Br fxxz 260 -14.278267 8 Br fyyz
262 -14.292227 8 Br fzzz 265 -10.030404 8 Br fxxz
270 -9.993778 8 Br fyyz 272 -9.976064 8 Br fzzz
222 -9.248220 8 Br pz 225 4.001887 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587737D+00
MO Center= -3.8D-01, -4.6D-01, -4.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.418251 8 Br py 215 7.749249 8 Br py
340 6.891849 11 C s 384 6.427545 12 C dxy
184 -6.258376 7 C s 170 6.029097 6 C dxy
217 -5.824936 8 Br px 357 -5.654707 11 C dyy
307 5.326838 10 C s 336 -5.262606 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606172D+00
MO Center= 1.4D+00, -6.0D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.681956 8 Br py 215 18.658237 8 Br py
259 -12.295989 8 Br fyyy 261 -12.281297 8 Br fyzz
254 -12.177404 8 Br fxxy 271 -9.379623 8 Br fyzz
269 -9.322302 8 Br fyyy 264 -9.119392 8 Br fxxy
221 -8.438263 8 Br py 184 4.772109 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632460D+00
MO Center= -4.9D-01, 5.9D-01, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.481961 8 Br py 215 8.311582 8 Br py
126 7.231965 5 C s 97 -6.495085 4 C s
39 -5.701397 2 C s 259 -5.585386 8 Br fyyy
254 -5.525733 8 Br fxxy 261 -5.447622 8 Br fyzz
170 5.082056 6 C dxy 384 4.925679 12 C dxy
Vector 403 Occ=0.000000D+00 E= 4.640457D+00
MO Center= -5.3D-01, 1.3D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.211097 8 Br py 215 7.109064 8 Br py
39 5.779077 2 C s 169 -5.246327 6 C dxx
151 -5.039545 6 C s 155 5.034548 6 C s
383 4.873876 12 C dxx 254 -4.728503 8 Br fxxy
56 -4.695160 2 C dyy 261 -4.684698 8 Br fyzz
Vector 404 Occ=0.000000D+00 E= 4.706182D+00
MO Center= -5.6D-01, 1.0D+00, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.459769 6 C s 68 -6.040017 3 C s
384 -5.810547 12 C dxy 170 -5.289902 6 C dxy
97 5.153235 4 C s 56 -5.095841 2 C dyy
83 4.971262 3 C dxy 151 -4.879194 6 C s
143 4.464753 5 C dyy 383 4.348491 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.736110D+00
MO Center= -8.3D-01, 3.6D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.687009 5 C s 68 3.405176 3 C s
170 3.422201 6 C dxy 209 -2.878123 8 Br s
218 2.813338 8 Br py 56 2.346664 2 C dyy
64 -2.356821 3 C s 143 -2.287050 5 C dyy
155 -2.176764 6 C s 39 -2.138055 2 C s
Vector 406 Occ=0.000000D+00 E= 4.808031D+00
MO Center= 1.3D-01, -8.5D-01, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.517744 8 Br px 210 -9.987748 8 Br s
214 8.926675 8 Br px 282 8.618725 9 C s
369 -7.194942 12 C s 189 6.649390 7 C px
253 -6.174738 8 Br fxxx 258 -5.968058 8 Br fxzz
209 -5.812466 8 Br s 155 5.663438 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875548D+00
MO Center= -1.2D-01, 5.8D-01, -2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.760365 8 Br px 214 9.567282 8 Br px
210 -8.460530 8 Br s 253 -6.501949 8 Br fxxx
258 -6.227095 8 Br fxzz 256 -6.163721 8 Br fxyy
209 -5.116372 8 Br s 268 -5.004734 8 Br fxzz
189 4.968228 7 C px 266 -4.715654 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924234D+00
MO Center= -3.2D-01, -1.7D-01, -3.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.315128 8 Br px 210 -4.500187 8 Br s
214 3.368505 8 Br px 209 -3.101149 8 Br s
189 2.898903 7 C px 155 2.595508 6 C s
253 -2.568414 8 Br fxxx 258 -2.325219 8 Br fxzz
256 -2.206569 8 Br fxyy 184 -2.124194 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032714D+00
MO Center= -1.9D+00, 4.9D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.924434 8 Br px 214 13.549211 8 Br px
258 -8.409537 8 Br fxzz 256 -8.354941 8 Br fxyy
253 -8.200869 8 Br fxxx 209 7.334831 8 Br s
266 -7.229015 8 Br fxyy 268 -7.225967 8 Br fxzz
263 -6.812511 8 Br fxxx 220 -6.406499 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.033251D+00
MO Center= -2.7D-01, -3.9D-01, -2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.992313 8 Br px 214 19.022422 8 Br px
258 -11.804003 8 Br fxzz 256 -11.728337 8 Br fxyy
253 -11.515718 8 Br fxxx 209 10.336724 8 Br s
266 -10.152389 8 Br fxyy 268 -10.151780 8 Br fxzz
263 -9.567014 8 Br fxxx 220 -8.995947 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110239D+00
MO Center= -8.0D-01, 2.1D+00, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.485847 8 Br px 214 4.059911 8 Br px
256 -2.620166 8 Br fxyy 189 2.560261 7 C px
258 -2.459819 8 Br fxzz 155 2.413522 6 C s
253 -2.420097 8 Br fxxx 112 2.380937 4 C dxy
210 -2.334324 8 Br s 370 -2.224184 12 C px
Vector 412 Occ=0.000000D+00 E= 5.142197D+00
MO Center= -7.6D-01, -6.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.042758 8 Br px 214 10.383843 8 Br px
209 10.205440 8 Br s 258 -6.350086 8 Br fxzz
256 -6.287691 8 Br fxyy 253 -6.039688 8 Br fxxx
266 -5.783398 8 Br fxyy 268 -5.683158 8 Br fxzz
263 -5.622885 8 Br fxxx 220 -5.007421 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214199D+00
MO Center= 1.5D-01, 1.7D+00, -9.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.930769 15 H s 140 -3.892387 5 C dxx
114 3.747407 4 C dyy 112 3.692677 4 C dxy
83 2.949767 3 C dxy 122 -2.859292 5 C s
93 2.674020 4 C s 420 2.512810 16 H s
157 2.487791 6 C py 369 -2.421944 12 C s
Vector 414 Occ=0.000000D+00 E= 5.225306D+00
MO Center= -1.1D+00, -4.4D-01, -6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.492087 10 C dyy 297 3.428279 9 C dxy
354 -3.430064 11 C dxx 217 3.315554 8 Br px
430 3.018120 17 H s 307 2.884517 10 C s
440 -2.530952 18 H s 450 2.493362 19 H s
157 2.233887 6 C py 326 2.194986 10 C dxy
Vector 415 Occ=0.000000D+00 E= 5.229356D+00
MO Center= -7.2D-01, -6.3D-01, -5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.759095 8 Br px 209 6.814046 8 Br s
214 6.419692 8 Br px 256 -3.811622 8 Br fxyy
258 -3.774433 8 Br fxzz 184 3.751929 7 C s
440 -3.709466 18 H s 326 3.562755 10 C dxy
253 -3.530426 8 Br fxxx 266 -3.469430 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318413D+00
MO Center= -8.3D-01, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.880970 12 C s 155 4.511797 6 C s
169 -4.187294 6 C dxx 383 4.127309 12 C dxx
152 3.097523 6 C px 54 -3.050353 2 C dxy
366 3.043981 12 C px 141 -2.940760 5 C dxy
172 2.924465 6 C dyy 282 2.890182 9 C s
Vector 417 Occ=0.000000D+00 E= 5.371244D+00
MO Center= -8.2D-01, 1.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.095070 6 C dxy 384 6.919429 12 C dxy
39 -4.983792 2 C s 126 4.339663 5 C s
184 -4.254455 7 C s 340 3.756637 11 C s
68 3.254199 3 C s 97 -3.102197 4 C s
182 2.810339 7 C py 338 -2.725893 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776723D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.345698 12 C py 369 4.689862 12 C s
39 -4.597225 2 C s 40 -4.500517 2 C px
340 4.361277 11 C s 68 3.777126 3 C s
384 3.371739 12 C dxy 155 -3.054947 6 C s
157 -2.966120 6 C py 170 2.622777 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.212126D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.167605 12 C px 155 -4.042228 6 C s
68 3.753363 3 C s 384 3.012466 12 C dxy
83 -2.919173 3 C dxy 56 2.698457 2 C dyy
369 2.600674 12 C s 156 2.586232 6 C px
41 -2.536971 2 C py 97 -2.263776 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880862D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.988411 1 O dyz 28 -1.216136 1 O dyz
57 0.545267 2 C dyz 84 0.285950 3 C dxz
398 0.258548 13 H pz 13 -0.246495 1 O pz
387 0.246705 12 C dyz 55 -0.200349 2 C dxz
86 0.161796 3 C dyz 385 -0.158501 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947199D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.001246 1 O dxz 26 -1.341429 1 O dxz
55 -0.784883 2 C dxz 13 -0.326336 1 O pz
385 0.308882 12 C dxz 387 0.302217 12 C dyz
86 -0.291725 3 C dyz 84 0.197487 3 C dxz
358 0.194359 11 C dyz 57 -0.170007 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279251D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.827959 1 O s 369 -3.262480 12 C s
54 2.791314 2 C dxy 12 2.356507 1 O py
390 -2.047467 13 H s 340 1.948653 11 C s
35 -1.842360 2 C s 386 1.837652 12 C dyy
365 1.639138 12 C s 155 1.483375 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400997D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.703217 1 O s 68 -4.498857 3 C s
155 4.035135 6 C s 40 3.837997 2 C px
369 -3.161356 12 C s 35 -2.729406 2 C s
39 2.427729 2 C s 64 2.364461 3 C s
97 2.360142 4 C s 370 -2.322682 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506657D+00
MO Center= -3.7D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.406616 3 C s 11 -2.556554 1 O px
40 -2.427319 2 C px 41 -2.228035 2 C py
390 -1.924885 13 H s 370 1.905086 12 C px
44 -1.871821 2 C px 53 1.821084 2 C dxx
155 -1.586141 6 C s 14 -1.569482 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569795D+00
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.665936 8 Br s 365 2.613074 12 C s
151 2.564370 6 C s 278 2.540707 9 C s
336 2.495629 11 C s 64 2.393021 3 C s
307 2.317333 10 C s 122 2.204558 5 C s
93 2.006849 4 C s 39 1.931334 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623923D+00
MO Center= -8.6D-01, 5.1D-01, -5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.425197 3 C s 278 -3.082350 9 C s
93 3.064314 4 C s 307 -2.822394 10 C s
39 2.458579 2 C s 97 2.213679 4 C s
122 2.174705 5 C s 336 -2.083965 11 C s
68 2.001776 3 C s 184 -2.006937 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678436D+00
MO Center= -8.1D-01, 3.4D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.139161 2 C s 151 -2.896728 6 C s
184 -2.885398 7 C s 180 -2.731487 7 C s
35 2.676838 2 C s 122 -2.651234 5 C s
336 2.511083 11 C s 365 2.131776 12 C s
340 1.995450 11 C s 126 -1.828170 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734840D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.043906 12 C s 151 3.720281 6 C s
369 2.517079 12 C s 93 -2.425553 4 C s
278 -2.381515 9 C s 307 -2.305425 10 C s
155 2.107651 6 C s 64 -1.955080 3 C s
311 -1.847822 10 C s 382 -1.809980 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751969D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.841474 7 C s 35 2.786852 2 C s
122 -2.794859 5 C s 336 -2.739229 11 C s
39 2.124759 2 C s 184 2.074229 7 C s
97 -2.008279 4 C s 278 2.011688 9 C s
64 1.903940 3 C s 311 -1.895239 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911445D+00
MO Center= -8.9D-01, 5.2D-01, -5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.455321 2 C s 126 3.974697 5 C s
340 -3.678459 11 C s 184 -3.620529 7 C s
68 -3.132571 3 C s 122 2.726005 5 C s
282 2.608225 9 C s 35 2.494520 2 C s
336 -2.502899 11 C s 180 -2.061519 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926474D+00
MO Center= -8.3D-01, 2.7D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.606591 10 C s 369 -5.254797 12 C s
155 5.101100 6 C s 101 3.999455 4 C s
311 3.912710 10 C s 97 -3.793194 4 C s
130 3.669421 5 C s 282 -3.482674 9 C s
68 3.213128 3 C s 72 -2.720966 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969277D+00
MO Center= -8.5D-01, 1.1D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.347259 7 C s 39 4.608476 2 C s
340 4.336078 11 C s 126 3.680821 5 C s
282 -3.363201 9 C s 68 -3.341690 3 C s
155 -3.225443 6 C s 369 -3.099850 12 C s
336 2.342753 11 C s 180 2.096520 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998614D+00
MO Center= -7.7D-01, 3.2D-01, -4.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.172793 4 C s 311 5.193233 10 C s
282 -4.915517 9 C s 68 -4.703337 3 C s
126 -3.089330 5 C s 340 -2.982937 11 C s
184 2.953697 7 C s 39 2.729188 2 C s
93 2.410409 4 C s 307 2.322623 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112416D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.073790 6 C s 369 -8.733521 12 C s
184 -6.557345 7 C s 126 -6.267852 5 C s
39 6.213209 2 C s 340 5.793222 11 C s
68 -5.630568 3 C s 97 5.474651 4 C s
311 -5.227081 10 C s 282 5.113763 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020242D+01
MO Center= 2.3D+00, -8.9D-01, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.434018 8 Br s 206 38.815703 8 Br s
209 33.615025 8 Br s 208 -20.116886 8 Br s
241 -18.046807 8 Br dxx 244 -17.196582 8 Br dyy
246 -17.110074 8 Br dzz 238 -13.465230 8 Br dyy
240 -13.501224 8 Br dzz 235 -13.005839 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781479D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.578214 1 O s 10 7.058956 1 O s
18 -3.331558 1 O dxx 23 -3.330134 1 O dzz
21 -3.307586 1 O dyy 39 2.990464 2 C s
14 -2.906031 1 O s 27 -2.845338 1 O dyy
24 -2.827566 1 O dxx 29 -2.835371 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454120D+01
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.192491 7 C s 311 2.898531 10 C s
39 2.677726 2 C s 336 2.594498 11 C s
278 2.408833 9 C s 122 2.269788 5 C s
64 2.177935 3 C s 307 2.021783 10 C s
369 2.025752 12 C s 97 1.955290 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528697D+01
MO Center= -8.1D-01, 5.0D-01, -4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.709398 4 C s 93 3.348241 4 C s
307 -3.066107 10 C s 311 -3.046122 10 C s
64 2.996427 3 C s 278 -2.870815 9 C s
89 -2.446811 4 C s 303 2.180632 10 C s
68 2.042107 3 C s 122 2.020861 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584703D+01
MO Center= -1.1D+00, 2.4D-01, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.445527 12 C s 282 5.368985 9 C s
39 -5.071997 2 C s 340 -4.232378 11 C s
315 4.026408 10 C s 97 3.992484 4 C s
278 2.879101 9 C s 101 -2.637146 4 C s
130 -2.647370 5 C s 155 -2.602298 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587864D+01
MO Center= -5.5D-01, 8.4D-01, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.716995 5 C s 155 5.547534 6 C s
68 5.455888 3 C s 184 -5.072828 7 C s
39 -3.520783 2 C s 311 3.493734 10 C s
122 -3.054540 5 C s 101 2.903692 4 C s
315 -2.902931 10 C s 118 2.745361 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596371D+01
MO Center= -9.1D-01, 2.4D-01, -5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.753171 9 C s 68 4.552860 3 C s
311 -4.569739 10 C s 97 -3.793562 4 C s
64 3.081631 3 C s 278 2.907457 9 C s
307 -2.914676 10 C s 93 -2.516925 4 C s
60 -2.446894 3 C s 274 -2.340236 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618237D+01
MO Center= -1.2D+00, -3.7D-02, -6.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.229193 11 C s 97 3.879193 4 C s
126 -3.890871 5 C s 336 3.894608 11 C s
311 -3.831585 10 C s 315 3.842424 10 C s
332 -2.914481 11 C s 101 -2.562430 4 C s
122 -2.527047 5 C s 184 2.495707 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628574D+01
MO Center= -1.0D+00, 5.5D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.606016 7 C s 39 4.349449 2 C s
151 -3.999003 6 C s 35 3.737874 2 C s
365 3.341755 12 C s 282 2.991835 9 C s
31 -2.646534 2 C s 147 2.410395 6 C s
315 2.328890 10 C s 361 -2.154453 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648035D+01
MO Center= -7.7D-01, 2.6D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.447910 12 C s 151 4.364006 6 C s
147 -2.754293 6 C s 361 -2.728318 12 C s
369 2.416551 12 C s 278 -2.265770 9 C s
169 -2.184636 6 C dxx 93 -2.051111 4 C s
155 2.060058 6 C s 383 -1.978369 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666332D+01
MO Center= -1.7D-01, -1.4D-01, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.812732 7 C s 371 3.772098 12 C py
157 -3.661050 6 C py 198 -3.520403 7 C dxx
176 -3.451199 7 C s 122 -3.406567 5 C s
184 3.259782 7 C s 170 2.990235 6 C dxy
336 -2.764415 11 C s 35 2.623184 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708586D+01
MO Center= -9.4D-01, 4.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.478861 2 C s 184 -5.347125 7 C s
369 -4.988176 12 C s 155 4.908045 6 C s
340 4.398933 11 C s 126 -3.689123 5 C s
282 3.430900 9 C s 35 3.299248 2 C s
68 -3.307068 3 C s 311 -3.274063 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777250D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.265092 1 O s 6 5.239803 1 O s
2 -4.393683 1 O s 39 3.347844 2 C s
14 -3.181868 1 O s 1 2.724619 1 O s
24 -2.654822 1 O dxx 27 -2.646847 1 O dyy
68 -2.654998 3 C s 29 -2.625156 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823205D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036378 8 Br s 229 -16.000800 8 Br dxx
232 -15.994993 8 Br dyy 234 -15.994741 8 Br dzz
205 15.446870 8 Br s 208 13.258444 8 Br s
207 5.781418 8 Br s 238 -4.162644 8 Br dyy
240 -4.164198 8 Br dzz 235 -4.125812 8 Br dxx
center of mass
--------------
x = 0.28907312 y = -0.08578526 z = -0.03726238
moments of inertia (a.u.)
------------------
1868.619968596192 1098.206917591161 -112.957034152220
1098.206917591161 3433.293017200019 28.959128400963
-112.957034152220 28.959128400963 5294.401444634001
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.798233 -0.496554 -0.496554 0.194876
1 0 1 0 0.603490 -1.203656 -1.203656 3.010802
1 0 0 1 -0.020434 2.545795 2.545795 -5.112024
2 2 0 0 -56.997744 -868.740081 -868.740081 1680.482417
2 1 1 0 -3.410715 258.629029 258.629029 -520.668773
2 1 0 1 0.251975 -27.589945 -27.589945 55.431864
2 0 2 0 -50.629988 -532.753234 -532.753234 1014.876481
2 0 1 1 -0.063938 6.589414 6.589414 -13.242766
2 0 0 2 -64.567071 -33.326845 -33.326845 2.086619
Line search:
step= 1.00 grad=-2.6D-07 hess= 4.5D-08 energy= -3034.885435 mode=accept
new step= 1.00 predicted energy= -3034.885435
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62402021 1.38860989 -0.14568618
2 C 6.0000 -2.26176324 1.49985491 -0.09608404
3 C 6.0000 -1.61817549 2.71201119 -0.06779921
4 C 6.0000 -0.21220245 2.75931286 -0.01748793
5 C 6.0000 0.53489270 1.61104308 0.00287153
6 C 6.0000 -0.09985669 0.34535410 -0.02568152
7 C 6.0000 0.59549008 -0.89430384 -0.00789652
8 Br 35.0000 2.51228175 -0.92361714 0.05677046
9 C 6.0000 -0.05629158 -2.09897435 -0.03577844
10 C 6.0000 -1.46348117 -2.13514988 -0.08428760
11 C 6.0000 -2.18753303 -0.97201016 -0.10428161
12 C 6.0000 -1.53011728 0.27890168 -0.07574174
13 H 1.0000 -4.01727432 2.26613337 -0.14897745
14 H 1.0000 -2.19183810 3.63063330 -0.08383951
15 H 1.0000 0.28012743 3.72163599 0.00499525
16 H 1.0000 1.61115700 1.66127640 0.04150317
17 H 1.0000 0.50851162 -3.01890538 -0.02019432
18 H 1.0000 -1.96543976 -3.09229803 -0.10572251
19 H 1.0000 -3.26559071 -0.99374438 -0.14140573
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 902.8076363957
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1948757385 3.0108024844 -5.1120242975
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40575E-07
Largest S eigenvalue : 9.82304E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.90D-07 7.98D-07 1.84D-06 2.27D-06 3.30D-06 7.98D-06
8.38D-06 9.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 21777.9
Time prior to 1st pass: 21777.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8854349026 -3.94D+03 5.69D-07 4.00D-08 21956.7
d= 0,ls=0.0,diis 2 -3034.8854348935 9.10D-09 3.75D-07 1.12D-07 22137.3
Total DFT energy = -3034.885434893500
One electron energy = -6000.268845186362
Coulomb energy = 2219.473651190292
Exchange-Corr. energy = -156.897877293109
Nuclear repulsion energy = 902.807636395680
Numeric. integr. density = 110.000011183548
Total iterative time = 359.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828847D+02
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251646D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051406 8 Br s
209 -0.047516 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025845 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633374D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998981 8 Br px 212 -0.045364 8 Br py
213 0.033419 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633030D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999571 8 Br pz 211 -0.033646 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633013D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999212 8 Br py 211 0.045165 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917647D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040220 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025486D+01
MO Center= -2.3D+00, 1.5D+00, -9.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452607 2 C s
39 0.045931 2 C s 35 0.039293 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023907D+01
MO Center= 6.0D-01, -8.9D-01, -7.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452531 7 C s
184 0.044242 7 C s 180 0.036515 7 C s
198 -0.029247 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020703D+01
MO Center= -1.0D-01, 3.5D-01, -2.6D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564810 6 C s 147 0.452111 6 C s
151 0.043536 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020122D+01
MO Center= -1.5D+00, 2.8D-01, -7.6D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564736 12 C s 361 0.452045 12 C s
365 0.042930 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019325D+01
MO Center= -6.2D-02, -2.1D+00, -3.6D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564031 9 C s 274 0.451815 9 C s
282 0.041537 9 C s 278 0.039625 9 C s
302 0.035412 10 C s 303 0.028459 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019030D+01
MO Center= -2.2D-01, 2.8D+00, -1.8D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562270 4 C s 89 0.450483 4 C s
59 0.053961 3 C s 97 0.047240 4 C s
60 0.043318 3 C s 93 0.036428 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018921D+01
MO Center= -1.5D+00, -2.1D+00, -8.5D-02, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555720 10 C s 303 0.445226 10 C s
331 0.096550 11 C s 332 0.077423 11 C s
311 0.050822 10 C s 307 0.036250 10 C s
273 -0.035245 9 C s 274 -0.028123 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018761D+01
MO Center= -1.6D+00, 2.7D+00, -6.7D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562530 3 C s 60 0.450558 3 C s
88 -0.054008 4 C s 89 -0.043181 4 C s
68 0.041848 3 C s 64 0.040736 3 C s
155 0.027054 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018719D+01
MO Center= -2.2D+00, -1.0D+00, -1.0D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556736 11 C s 332 0.445870 11 C s
302 -0.096596 10 C s 303 -0.077294 10 C s
336 0.041028 11 C s 340 0.035473 11 C s
184 0.028236 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017991D+01
MO Center= 5.3D-01, 1.6D+00, 2.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564857 5 C s 118 0.452345 5 C s
122 0.043171 5 C s 126 0.031182 5 C s
184 0.030246 7 C s 39 0.029621 2 C s
157 0.028628 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701208D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943135 8 Br s 208 0.063572 8 Br s
209 -0.025645 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530056D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.029216 8 Br px 217 0.108366 8 Br px
210 -0.053114 8 Br s 215 -0.044994 8 Br py
189 0.044487 7 C px 256 -0.038475 8 Br fxyy
258 -0.038556 8 Br fxzz 253 -0.036287 8 Br fxxx
216 0.034454 8 Br pz 223 0.034000 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518918D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006921 8 Br pz 219 0.065287 8 Br pz
222 0.035999 8 Br pz 214 -0.033902 8 Br px
Vector 20 Occ=2.000000D+00 E=-6.518515D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013257 8 Br py 218 0.077392 8 Br py
214 0.044157 8 Br px 221 0.032174 8 Br py
259 -0.028185 8 Br fyyy 261 -0.028143 8 Br fyzz
254 -0.026705 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645026D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.962117 8 Br dxx 234 -0.495062 8 Br dzz
232 -0.467492 8 Br dyy 230 -0.116241 8 Br dxy
231 0.097778 8 Br dxz 235 0.082814 8 Br dxx
240 -0.044973 8 Br dzz 238 -0.042619 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641859D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.669230 8 Br dxz 237 0.144310 8 Br dxz
233 -0.072914 8 Br dyz 229 -0.056293 8 Br dxx
234 0.055961 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.641560D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.667855 8 Br dxy 236 0.144634 8 Br dxy
232 -0.070351 8 Br dyy 229 0.067512 8 Br dxx
233 0.055515 8 Br dyz
Vector 24 Occ=2.000000D+00 E=-2.632646D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.843517 8 Br dyy 234 -0.828713 8 Br dzz
230 0.073797 8 Br dxy 238 0.072123 8 Br dyy
240 -0.070698 8 Br dzz 231 0.055735 8 Br dxz
233 0.029567 8 Br dyz
Vector 25 Occ=2.000000D+00 E=-2.632644D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.672494 8 Br dyz 239 0.142690 8 Br dyz
231 0.071664 8 Br dxz 230 -0.057181 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.082273D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506263 1 O s 10 0.357713 1 O s
2 -0.172261 1 O s 35 0.138955 2 C s
39 0.126125 2 C s 1 -0.111637 1 O s
155 0.101572 6 C s 40 0.088252 2 C px
389 0.088429 13 H s 68 -0.083117 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951473D-01
MO Center= -5.4D-01, -4.3D-02, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236265 6 C s 365 0.205741 12 C s
180 0.199519 7 C s 278 0.154019 9 C s
336 0.141205 11 C s 122 0.133703 5 C s
307 0.130925 10 C s 207 0.114460 8 Br s
35 0.103397 2 C s 93 0.103699 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438657D-01
MO Center= -4.9D-01, 6.3D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210004 4 C s 64 0.208225 3 C s
278 -0.183485 9 C s 180 -0.177298 7 C s
207 -0.171475 8 Br s 35 0.164366 2 C s
122 0.146634 5 C s 307 -0.134198 10 C s
209 -0.122702 8 Br s 68 0.087739 3 C s
Vector 29 Occ=2.000000D+00 E=-8.141987D-01
MO Center= 1.0D-01, -6.4D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360072 8 Br s 209 0.259381 8 Br s
336 -0.229258 11 C s 307 -0.176222 10 C s
365 -0.161245 12 C s 180 0.148453 7 C s
208 0.135105 8 Br s 122 0.125354 5 C s
340 -0.086018 11 C s 332 0.085135 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625285D-01
MO Center= -8.4D-01, 1.9D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227351 12 C s 278 -0.221959 9 C s
93 -0.205489 4 C s 307 -0.202561 10 C s
64 -0.180337 3 C s 151 0.159122 6 C s
207 0.106398 8 Br s 282 -0.085372 9 C s
361 -0.084375 12 C s 274 0.082763 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601773D-01
MO Center= -1.4D-01, 7.7D-01, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.320631 8 Br s 35 0.225039 2 C s
122 -0.220278 5 C s 209 0.220056 8 Br s
151 -0.212456 6 C s 64 0.176491 3 C s
208 0.126107 8 Br s 6 -0.104182 1 O s
126 -0.085074 5 C s 118 0.081488 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223165D-01
MO Center= -3.9D-01, -2.1D-01, -3.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265586 8 Br s 336 0.232022 11 C s
209 0.190027 8 Br s 180 -0.178206 7 C s
278 -0.168486 9 C s 122 0.157210 5 C s
35 -0.145871 2 C s 93 0.138687 4 C s
307 0.130731 10 C s 208 0.104777 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.527868D-01
MO Center= -1.3D+00, 7.6D-01, -6.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211453 3 C s 278 -0.187412 9 C s
122 -0.157856 5 C s 35 -0.146697 2 C s
68 0.125698 3 C s 151 0.119365 6 C s
7 -0.113682 1 O px 37 0.111385 2 C py
336 0.108882 11 C s 8 0.094729 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359488D-01
MO Center= -8.3D-01, 3.5D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233178 4 C s 307 -0.230772 10 C s
35 -0.122092 2 C s 180 0.116909 7 C s
151 -0.114427 6 C s 365 0.113866 12 C s
122 -0.108608 5 C s 338 0.096815 11 C py
124 0.095091 5 C py 336 0.091453 11 C s
Vector 35 Occ=2.000000D+00 E=-6.060842D-01
MO Center= -1.4D+00, 3.7D-01, -7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184075 7 C s 365 -0.182531 12 C s
7 0.170966 1 O px 207 -0.137408 8 Br s
152 0.134828 6 C px 336 0.132297 11 C s
11 0.127794 1 O px 3 0.117052 1 O px
36 -0.110262 2 C px 278 -0.097076 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593702D-01
MO Center= -1.2D+00, 5.3D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162826 11 C s 122 0.148481 5 C s
307 -0.137147 10 C s 93 -0.127473 4 C s
7 -0.120523 1 O px 8 0.110518 1 O py
182 -0.109480 7 C py 151 -0.107236 6 C s
279 0.105077 9 C px 390 0.093506 13 H s
Vector 37 Occ=2.000000D+00 E=-5.262460D-01
MO Center= -1.1D+00, 1.9D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123017 11 C px 65 0.117231 3 C px
367 0.114186 12 C py 450 0.101777 19 H s
94 -0.101055 4 C px 308 -0.098433 10 C px
180 0.097521 7 C s 207 -0.089876 8 Br s
420 -0.089912 16 H s 333 -0.089164 11 C px
Vector 38 Occ=2.000000D+00 E=-5.200712D-01
MO Center= -9.3D-01, 5.7D-01, -5.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153641 3 C py 280 -0.135610 9 C py
400 0.133890 14 H s 35 -0.127766 2 C s
124 -0.120973 5 C py 180 -0.119420 7 C s
430 0.111196 17 H s 62 0.110274 3 C py
338 0.110538 11 C py 64 0.107771 3 C s
Vector 39 Occ=2.000000D+00 E=-4.924899D-01
MO Center= -7.6D-01, 7.1D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140284 5 C px 7 -0.119062 1 O px
36 0.112915 2 C px 153 -0.113107 6 C py
309 -0.106061 10 C py 95 0.101030 4 C py
119 0.100848 5 C px 182 0.101219 7 C py
420 0.098488 16 H s 366 -0.096770 12 C px
Vector 40 Occ=2.000000D+00 E=-4.689112D-01
MO Center= -1.1D+00, 1.1D-01, -6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140072 9 C px 308 -0.134913 10 C px
366 0.132958 12 C px 94 0.125807 4 C px
152 -0.125411 6 C px 65 -0.105285 3 C px
7 0.104235 1 O px 275 0.097954 9 C px
304 -0.093898 10 C px 430 0.094117 17 H s
Vector 41 Occ=2.000000D+00 E=-4.484501D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156190 7 C py 66 -0.139521 3 C py
280 -0.139055 9 C py 367 -0.121396 12 C py
37 0.116318 2 C py 338 0.113109 11 C py
178 0.111630 7 C py 400 -0.110004 14 H s
62 -0.098851 3 C py 276 -0.098477 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360819D-01
MO Center= -2.1D+00, 1.1D+00, -9.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239896 1 O pz 13 0.209510 1 O pz
38 0.195165 2 C pz 5 0.163978 1 O pz
368 0.135986 12 C pz 34 0.126799 2 C pz
42 0.107858 2 C pz 67 0.101735 3 C pz
154 0.100842 6 C pz 364 0.086073 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.284107D-01
MO Center= -5.5D-01, -5.0D-01, -4.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191777 11 C px 181 0.174929 7 C px
220 -0.172477 8 Br px 217 -0.157265 8 Br px
450 -0.137107 19 H s 333 0.133260 11 C px
177 0.116003 7 C px 449 -0.115281 19 H s
184 0.106210 7 C s 207 -0.104685 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.218797D-01
MO Center= -8.9D-01, 8.1D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196249 4 C py 309 0.160261 10 C py
124 -0.154839 5 C py 91 0.138352 4 C py
410 0.121561 15 H s 99 0.118808 4 C py
305 0.112436 10 C py 120 -0.110947 5 C py
338 -0.107146 11 C py 409 0.107323 15 H s
Vector 45 Occ=2.000000D+00 E=-4.066424D-01
MO Center= -1.3D+00, 3.3D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181536 1 O py 10 -0.161476 1 O s
12 0.143751 1 O py 123 -0.140967 5 C px
4 0.127540 1 O py 6 -0.124078 1 O s
280 0.120354 9 C py 430 -0.113055 17 H s
420 -0.100506 16 H s 119 -0.099469 5 C px
Vector 46 Occ=2.000000D+00 E=-3.928070D-01
MO Center= -9.7D-01, -1.1D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220053 1 O pz 13 0.194222 1 O pz
183 -0.175822 7 C pz 5 0.150361 1 O pz
154 -0.142576 6 C pz 281 -0.132697 9 C pz
179 -0.112604 7 C pz 187 -0.112076 7 C pz
219 -0.101921 8 Br pz 310 -0.098433 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.876775D-01
MO Center= -7.9D-01, 7.4D-01, -4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.171983 4 C px 65 0.166013 3 C px
8 0.142772 1 O py 12 0.119293 1 O py
90 -0.119273 4 C px 61 0.117452 3 C px
123 0.114718 5 C px 220 0.113894 8 Br px
181 -0.108391 7 C px 7 0.106741 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596591D-01
MO Center= -7.9D-01, 3.0D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167198 2 C py 41 0.126803 2 C py
153 0.124822 6 C py 182 -0.123149 7 C py
338 0.123351 11 C py 367 -0.121286 12 C py
95 0.119474 4 C py 33 0.115867 2 C py
66 -0.113265 3 C py 124 -0.113014 5 C py
Vector 49 Occ=2.000000D+00 E=-3.510006D-01
MO Center= -5.5D-01, -1.7D-02, -4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150262 6 C px 366 -0.137272 12 C px
220 0.136254 8 Br px 337 0.126088 11 C px
217 0.122876 8 Br px 279 0.107523 9 C px
148 0.106483 6 C px 308 -0.104802 10 C px
450 -0.102737 19 H s 362 -0.096522 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392390D-01
MO Center= -7.5D-01, 1.1D+00, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192115 4 C pz 9 -0.167177 1 O pz
125 0.163149 5 C pz 13 -0.153800 1 O pz
67 0.141330 3 C pz 100 0.140036 4 C pz
92 0.124862 4 C pz 129 0.116380 5 C pz
281 -0.115380 9 C pz 5 -0.114633 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.215646D-01
MO Center= 3.0D-01, -8.1D-01, -1.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297088 8 Br pz 222 0.228257 8 Br pz
339 -0.172598 11 C pz 225 0.167731 8 Br pz
310 -0.137762 10 C pz 343 -0.128537 11 C pz
368 -0.121507 12 C pz 335 -0.113149 11 C pz
314 -0.104438 10 C pz 183 0.103607 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927444D-01
MO Center= 2.3D+00, -8.7D-01, 5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417203 8 Br py 221 0.342494 8 Br py
224 0.269813 8 Br py 215 -0.094965 8 Br py
186 -0.076263 7 C py 199 0.061103 7 C dxy
264 0.060538 8 Br fxxy 279 0.058676 9 C px
123 -0.058331 5 C px 269 0.058291 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.662332D-01
MO Center= -5.3D-02, 2.8D-01, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.256448 8 Br pz 222 0.196019 8 Br pz
225 0.177097 8 Br pz 154 -0.172492 6 C pz
67 0.150713 3 C pz 9 -0.143229 1 O pz
13 -0.136019 1 O pz 158 -0.128873 6 C pz
71 0.124671 3 C pz 183 -0.115134 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639811D-01
MO Center= -7.0D-01, -2.3D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.208876 12 C pz 281 0.192761 9 C pz
372 -0.163229 12 C pz 285 0.161120 9 C pz
96 0.149253 4 C pz 310 0.137104 10 C pz
364 -0.136377 12 C pz 154 -0.127194 6 C pz
277 0.127452 9 C pz 100 0.122091 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.199108D-01
MO Center= -8.0D-01, 5.7D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180584 5 C pz 129 0.166759 5 C pz
38 -0.163737 2 C pz 183 -0.153633 7 C pz
42 -0.149950 2 C pz 339 0.140987 11 C pz
13 0.139196 1 O pz 9 0.137467 1 O pz
67 -0.133400 3 C pz 71 -0.129171 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.741579D-02
MO Center= -8.1D-01, 3.9D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339969 7 C pz 347 0.310685 11 C pz
187 0.262414 7 C pz 343 0.246792 11 C pz
42 -0.243470 2 C pz 289 -0.209501 9 C pz
183 0.202490 7 C pz 129 -0.193740 5 C pz
339 0.188277 11 C pz 133 -0.186628 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.468302D-02
MO Center= -8.2D-01, 3.3D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418926 12 C pz 162 -0.379392 6 C pz
104 0.355411 4 C pz 75 -0.345335 3 C pz
318 -0.317899 10 C pz 289 0.295888 9 C pz
100 0.255598 4 C pz 314 -0.252690 10 C pz
158 -0.249276 6 C pz 372 0.243684 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.002667D-02
MO Center= -2.8D+00, 2.0D+00, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.673249 14 H s 74 -1.122373 3 C py
392 1.003206 13 H s 452 0.767347 19 H s
44 0.733162 2 C px 159 -0.701566 6 C s
160 0.703453 6 C px 374 -0.622496 12 C px
344 -0.605421 11 C s 43 -0.576492 2 C s
Vector 59 Occ=0.000000D+00 E=-1.377020D-02
MO Center= 1.2D+00, 1.3D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.726285 8 Br s 189 -1.110227 7 C px
402 -1.108819 14 H s 226 -0.847242 8 Br px
422 -0.787977 16 H s 161 0.743226 6 C py
74 0.682661 3 C py 188 -0.667468 7 C s
375 0.602003 12 C py 442 0.601531 18 H s
Vector 60 Occ=0.000000D+00 E=-1.029922D-04
MO Center= -1.3D-01, -2.0D+00, -3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.550370 7 C px 210 -3.054179 8 Br s
315 -2.477154 10 C s 442 2.393749 18 H s
432 2.165858 17 H s 287 -2.037303 9 C px
317 1.712993 10 C py 422 1.663796 16 H s
72 -1.496162 3 C s 188 1.305432 7 C s
Vector 61 Occ=0.000000D+00 E= 4.121459D-03
MO Center= -9.2D-01, 2.6D+00, -4.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.072250 15 H s 103 -1.886703 4 C py
402 1.465538 14 H s 452 -1.362392 19 H s
44 -1.318954 2 C px 102 -1.305347 4 C px
375 -1.311695 12 C py 442 -1.231169 18 H s
392 -1.006851 13 H s 161 -0.936147 6 C py
Vector 62 Occ=0.000000D+00 E= 1.584710D-02
MO Center= -6.6D-01, 5.7D-01, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.755360 6 C pz 133 0.749841 5 C pz
191 0.637452 7 C pz 46 0.360737 2 C pz
42 0.345164 2 C pz 347 0.339590 11 C pz
104 -0.325820 4 C pz 289 -0.313533 9 C pz
129 0.281726 5 C pz 158 -0.250372 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.119359D-02
MO Center= -7.3D-01, -1.6D+00, -5.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.832680 17 H s 288 2.870426 9 C py
442 -2.723822 18 H s 210 -2.437196 8 Br s
287 -2.311140 9 C px 452 -2.244738 19 H s
412 -2.125916 15 H s 317 -2.096950 10 C py
189 2.078580 7 C px 101 1.924172 4 C s
Vector 64 Occ=0.000000D+00 E= 2.429043D-02
MO Center= -6.2D-01, 9.2D-01, -3.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.747199 16 H s 402 -3.689549 14 H s
131 -3.398359 5 C px 345 3.329493 11 C px
452 3.266557 19 H s 374 -2.283612 12 C px
74 2.181096 3 C py 442 -1.878613 18 H s
73 -1.863658 3 C px 432 -1.841850 17 H s
Vector 65 Occ=0.000000D+00 E= 4.063378D-02
MO Center= -5.8D-01, 1.1D+00, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.647785 14 H s 74 -2.662894 3 C py
101 2.386754 4 C s 210 2.282913 8 Br s
412 -1.846329 15 H s 392 -1.758680 13 H s
345 1.407220 11 C px 442 -1.412630 18 H s
44 -1.377434 2 C px 130 1.333095 5 C s
Vector 66 Occ=0.000000D+00 E= 4.232874D-02
MO Center= 2.4D-01, -2.9D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.695245 12 C pz 162 -1.348665 6 C pz
191 1.215230 7 C pz 347 -1.086156 11 C pz
228 -1.000599 8 Br pz 289 -0.886034 9 C pz
46 -0.881602 2 C pz 219 0.525281 8 Br pz
225 0.465735 8 Br pz 318 0.421612 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.840747D-02
MO Center= -4.6D-01, -1.2D+00, -4.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.926333 19 H s 210 4.722452 8 Br s
442 4.428104 18 H s 189 -3.273281 7 C px
345 -3.220272 11 C px 130 -3.142657 5 C s
317 3.058179 10 C py 422 3.058932 16 H s
131 -2.902543 5 C px 315 2.691563 10 C s
Vector 68 Occ=0.000000D+00 E= 5.185510D-02
MO Center= 5.1D-01, 7.5D-01, 1.2D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.253613 15 H s 210 4.764156 8 Br s
402 -4.397582 14 H s 189 -4.293778 7 C px
432 3.850530 17 H s 103 -3.650982 4 C py
422 -3.479077 16 H s 74 2.531673 3 C py
442 -2.539830 18 H s 131 2.036306 5 C px
Vector 69 Occ=0.000000D+00 E= 6.321057D-02
MO Center= -1.0D-01, 6.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.713126 12 C pz 228 1.241808 8 Br pz
347 -1.233933 11 C pz 46 -0.946764 2 C pz
75 -0.804100 3 C pz 318 0.743375 10 C pz
191 -0.725924 7 C pz 104 0.543247 4 C pz
219 -0.485160 8 Br pz 225 -0.471579 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.657561D-02
MO Center= -6.9D-01, 1.3D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.434953 10 C pz 104 1.412788 4 C pz
289 -1.320812 9 C pz 191 1.302180 7 C pz
46 1.203008 2 C pz 75 -1.168430 3 C pz
376 -0.497309 12 C pz 228 -0.447114 8 Br pz
162 -0.418578 6 C pz 133 -0.338987 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.913954D-02
MO Center= -7.6D-01, 4.2D-01, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.257755 6 C pz 376 -4.055074 12 C pz
191 -2.675753 7 C pz 46 2.545176 2 C pz
133 -1.849077 5 C pz 347 1.676266 11 C pz
75 -1.658575 3 C pz 289 1.584446 9 C pz
104 0.438758 4 C pz 225 0.414459 8 Br pz
Vector 72 Occ=0.000000D+00 E= 7.316595D-02
MO Center= -1.9D-02, 3.3D-01, -2.4D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.287565 8 Br s 189 -5.760664 7 C px
44 4.279543 2 C px 188 -4.253334 7 C s
102 3.358316 4 C px 412 -3.005122 15 H s
373 -2.930112 12 C s 315 2.902587 10 C s
226 -2.757013 8 Br px 130 -2.622172 5 C s
Vector 73 Occ=0.000000D+00 E= 7.830911D-02
MO Center= 9.6D-02, -2.3D-01, -1.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.026595 10 C s 189 4.995736 7 C px
442 4.546197 18 H s 402 -4.024996 14 H s
317 3.778733 10 C py 412 3.721871 15 H s
188 3.487362 7 C s 287 -3.358081 9 C px
74 2.884300 3 C py 130 2.781718 5 C s
Vector 74 Occ=0.000000D+00 E= 8.637428D-02
MO Center= -4.5D-01, 6.6D-01, -3.7D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.323448 10 C s 210 -6.561573 8 Br s
101 -6.501104 4 C s 189 5.885321 7 C px
73 5.024089 3 C px 344 4.338660 11 C s
130 -4.076647 5 C s 422 -3.765305 16 H s
316 2.409575 10 C px 72 2.284639 3 C s
Vector 75 Occ=0.000000D+00 E= 9.057643D-02
MO Center= -2.0D+00, 1.6D+00, -8.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.507422 7 C px 160 -5.440003 6 C px
44 -5.373369 2 C px 374 4.911907 12 C px
210 -4.804316 8 Br s 402 -4.281227 14 H s
74 4.160613 3 C py 161 3.622452 6 C py
422 -3.247408 16 H s 344 3.099862 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003804D-01
MO Center= 2.7D-01, -1.7D-01, -1.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.917247 10 C s 210 -7.952553 8 Br s
130 -7.057699 5 C s 101 -6.481069 4 C s
102 5.005421 4 C px 422 4.823284 16 H s
412 -4.186749 15 H s 344 4.157579 11 C s
373 -3.930441 12 C s 72 3.662783 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041395D-01
MO Center= -3.5D-01, -8.0D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.872417 12 C pz 162 3.580440 6 C pz
46 2.834001 2 C pz 347 2.076489 11 C pz
133 -2.062845 5 C pz 191 -1.553036 7 C pz
75 -1.532959 3 C pz 228 1.098648 8 Br pz
318 -1.088672 10 C pz 104 0.930569 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089805D-01
MO Center= -9.0D-01, 4.0D+00, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.568713 15 H s 402 5.747876 14 H s
103 -5.463315 4 C py 74 -4.270280 3 C py
375 -4.088069 12 C py 161 -3.766758 6 C py
102 -3.449977 4 C px 315 -3.173911 10 C s
72 -3.000760 3 C s 44 -2.975006 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111516D-01
MO Center= -1.5D+00, -3.1D+00, -9.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.698100 10 C s 189 8.882925 7 C px
317 7.138825 10 C py 442 7.070304 18 H s
287 -6.930337 9 C px 210 -6.040819 8 Br s
72 -5.284447 3 C s 432 4.857299 17 H s
344 -4.188241 11 C s 346 -3.521700 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114733D-01
MO Center= -1.9D-01, 7.9D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.363965 6 C pz 191 -2.325878 7 C pz
133 -1.972485 5 C pz 289 1.751267 9 C pz
376 -1.386743 12 C pz 75 1.190733 3 C pz
318 -0.708528 10 C pz 228 0.676260 8 Br pz
104 0.474000 4 C pz 71 -0.424048 3 C pz
Vector 81 Occ=0.000000D+00 E= 1.155789D-01
MO Center= -2.7D-01, 9.7D-02, -3.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.117384 10 C s 101 -14.437401 4 C s
130 -11.294328 5 C s 73 11.164731 3 C px
287 9.175284 9 C px 72 9.010255 3 C s
344 8.045951 11 C s 210 7.805341 8 Br s
188 -7.752483 7 C s 373 -6.967943 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245415D-01
MO Center= -7.6D-01, 2.5D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.898086 12 C pz 104 1.765677 4 C pz
347 1.493917 11 C pz 191 -1.292178 7 C pz
133 -0.786928 5 C pz 75 -0.688446 3 C pz
162 0.671958 6 C pz 228 0.480035 8 Br pz
318 0.338925 10 C pz 100 -0.301095 4 C pz
Vector 83 Occ=0.000000D+00 E= 1.302466D-01
MO Center= -1.6D+00, -1.6D+00, -8.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.149787 17 H s 288 9.314166 9 C py
345 -9.197658 11 C px 452 -8.799213 19 H s
103 5.183278 4 C py 161 4.868682 6 C py
287 -4.349864 9 C px 131 4.072915 5 C px
412 -3.530366 15 H s 130 3.511382 5 C s
Vector 84 Occ=0.000000D+00 E= 1.323400D-01
MO Center= -6.3D-01, 4.8D-01, -4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.633572 4 C pz 75 -3.101120 3 C pz
318 -3.096572 10 C pz 162 3.055556 6 C pz
133 -2.908503 5 C pz 289 2.402213 9 C pz
376 -2.231546 12 C pz 347 2.187864 11 C pz
46 1.815916 2 C pz 191 -1.535466 7 C pz
Vector 85 Occ=0.000000D+00 E= 1.348259D-01
MO Center= -7.7D-01, -1.0D+00, -5.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.621402 7 C px 345 -5.614524 11 C px
210 -5.483974 8 Br s 374 5.357666 12 C px
160 -4.829833 6 C px 316 4.768646 10 C px
344 4.688764 11 C s 44 -4.343347 2 C px
287 -4.036601 9 C px 402 3.892273 14 H s
Vector 86 Occ=0.000000D+00 E= 1.370600D-01
MO Center= 1.3D-01, 2.2D+00, -8.3D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.272756 16 H s 74 8.036087 3 C py
402 -7.437298 14 H s 131 -6.741296 5 C px
189 -5.435809 7 C px 130 -4.628218 5 C s
374 -4.588687 12 C px 103 -3.989368 4 C py
210 3.780528 8 Br s 45 -3.394103 2 C py
Vector 87 Occ=0.000000D+00 E= 1.506276D-01
MO Center= -1.2D+00, 4.8D-01, -6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.629284 2 C pz 376 -4.531836 12 C pz
75 -2.996094 3 C pz 289 2.542708 9 C pz
191 -1.939711 7 C pz 162 1.294002 6 C pz
318 -1.157068 10 C pz 133 1.045311 5 C pz
347 0.799256 11 C pz 104 0.612316 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.518772D-01
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.876669 8 Br s 44 4.211904 2 C px
432 4.101663 17 H s 73 -3.253202 3 C px
412 3.240285 15 H s 422 -2.914433 16 H s
402 -2.783593 14 H s 374 -2.434015 12 C px
288 2.254491 9 C py 103 -2.195354 4 C py
Vector 89 Occ=0.000000D+00 E= 1.535116D-01
MO Center= 1.4D-01, 1.3D+00, -9.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.668496 10 C s 412 -6.572359 15 H s
130 -5.829523 5 C s 422 5.833822 16 H s
103 5.235272 4 C py 131 -5.060458 5 C px
102 4.770029 4 C px 344 3.720896 11 C s
101 -3.347909 4 C s 72 3.168411 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589355D-01
MO Center= -9.6D-01, -8.7D-01, -6.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.297871 5 C s 315 -10.192098 10 C s
442 -9.971222 18 H s 317 -9.195648 10 C py
101 9.130389 4 C s 432 7.727504 17 H s
422 -7.610571 16 H s 102 -7.525640 4 C px
287 -7.448716 9 C px 452 6.474956 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698349D-01
MO Center= -6.6D-01, 1.2D+00, -3.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.089006 4 C s 422 10.607844 16 H s
103 9.314437 4 C py 131 -8.810857 5 C px
412 -8.436560 15 H s 315 -7.958873 10 C s
345 7.538163 11 C px 74 -7.412084 3 C py
72 -7.367023 3 C s 344 -6.614230 11 C s
Vector 92 Occ=0.000000D+00 E= 1.739044D-01
MO Center= -8.9D-01, -5.1D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.130214 11 C pz 376 -3.643127 12 C pz
191 3.042764 7 C pz 318 -2.627768 10 C pz
75 1.396885 3 C pz 228 -0.724152 8 Br pz
104 -0.643843 4 C pz 162 -0.639920 6 C pz
46 -0.616380 2 C pz 133 0.492287 5 C pz
Vector 93 Occ=0.000000D+00 E= 1.764683D-01
MO Center= -2.5D-02, -1.0D+00, -3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.288862 8 Br s 189 -5.230049 7 C px
317 5.087274 10 C py 288 -4.293553 9 C py
374 -4.049168 12 C px 442 3.977983 18 H s
452 -3.984978 19 H s 345 -3.657948 11 C px
287 -3.401417 9 C px 188 -3.376917 7 C s
Vector 94 Occ=0.000000D+00 E= 1.852143D-01
MO Center= -4.7D-01, 5.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.417022 10 C s 101 -14.873870 4 C s
72 12.521269 3 C s 130 -12.382677 5 C s
287 10.580847 9 C px 373 -9.301485 12 C s
73 8.727087 3 C px 188 -8.625276 7 C s
102 8.262759 4 C px 344 7.807470 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863296D-01
MO Center= -9.3D-01, -4.3D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.172633 10 C s 288 10.262801 9 C py
161 9.878894 6 C py 346 9.374898 11 C py
188 -9.132105 7 C s 74 -8.344144 3 C py
375 -8.137508 12 C py 317 -8.093500 10 C py
103 7.594279 4 C py 45 7.044331 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930609D-01
MO Center= -1.8D-01, 6.7D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.142153 4 C pz 75 4.040383 3 C pz
133 4.021549 5 C pz 46 -3.626521 2 C pz
289 2.940003 9 C pz 318 -2.676198 10 C pz
162 -2.546433 6 C pz 376 2.114267 12 C pz
347 1.700508 11 C pz 191 -1.513081 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.944148D-01
MO Center= -6.5D-01, 9.0D-01, -5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.306067 8 Br s 189 14.897222 7 C px
44 -11.552729 2 C px 188 7.455491 7 C s
72 -7.003713 3 C s 374 6.183652 12 C px
102 -6.062547 4 C px 130 5.836254 5 C s
315 -5.742444 10 C s 74 -5.617854 3 C py
Vector 98 Occ=0.000000D+00 E= 2.022434D-01
MO Center= -8.5D-01, -5.5D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.782359 7 C pz 289 -4.925118 9 C pz
318 4.298061 10 C pz 46 4.086732 2 C pz
75 -3.074437 3 C pz 347 -2.933550 11 C pz
104 2.686293 4 C pz 133 -2.320747 5 C pz
376 -2.250273 12 C pz 228 -0.665869 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.087909D-01
MO Center= 3.4D-01, -1.3D-01, -9.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.121961 7 C px 315 -13.875008 10 C s
210 -13.470864 8 Br s 188 10.071198 7 C s
130 9.338774 5 C s 373 9.139014 12 C s
72 -8.414681 3 C s 102 -8.265718 4 C px
287 -7.953959 9 C px 101 7.211269 4 C s
Vector 100 Occ=0.000000D+00 E= 2.203612D-01
MO Center= -4.3D-01, 8.5D-01, -3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.309252 8 Br s 189 -7.478827 7 C px
73 5.853403 3 C px 161 -5.766256 6 C py
44 -5.625180 2 C px 103 -5.207911 4 C py
317 4.570866 10 C py 132 4.485524 5 C py
344 -4.264192 11 C s 130 -4.226774 5 C s
Vector 101 Occ=0.000000D+00 E= 2.210162D-01
MO Center= 9.7D-01, 8.7D-02, 4.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 17.438208 6 C pz 376 -12.621164 12 C pz
191 -9.842067 7 C pz 133 -8.208966 5 C pz
347 4.810146 11 C pz 289 4.687171 9 C pz
104 4.377646 4 C pz 46 4.134085 2 C pz
318 -3.266454 10 C pz 75 -3.102718 3 C pz
Vector 102 Occ=0.000000D+00 E= 2.249972D-01
MO Center= 8.9D-02, 2.6D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.999424 10 C s 101 -22.323203 4 C s
130 -19.934248 5 C s 72 16.603936 3 C s
344 16.613894 11 C s 287 13.073166 9 C px
190 10.365430 7 C py 73 10.192646 3 C px
346 9.955800 11 C py 373 -9.728047 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267879D-01
MO Center= 1.6D-01, 2.2D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.209012 6 C pz 376 -9.066690 12 C pz
191 -6.364653 7 C pz 347 3.790825 11 C pz
46 2.215713 2 C pz 289 2.162530 9 C pz
318 -1.551851 10 C pz 251 -1.313369 8 Br dyz
104 -1.200743 4 C pz 133 -0.964064 5 C pz
Vector 104 Occ=0.000000D+00 E= 2.324750D-01
MO Center= -4.6D-01, 3.0D-02, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.259196 10 C s 101 -26.678390 4 C s
130 -23.093189 5 C s 72 19.256814 3 C s
190 14.935138 7 C py 344 14.934788 11 C s
73 13.560781 3 C px 373 -13.556822 12 C s
287 13.171077 9 C px 188 -11.548399 7 C s
Vector 105 Occ=0.000000D+00 E= 2.371920D-01
MO Center= -3.7D-01, 7.4D-02, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.729803 10 C s 374 9.718521 12 C px
101 -9.105429 4 C s 160 -8.144464 6 C px
344 7.611542 11 C s 131 6.644654 5 C px
73 6.591324 3 C px 189 6.399954 7 C px
159 5.561403 6 C s 287 4.853769 9 C px
Vector 106 Occ=0.000000D+00 E= 2.423054D-01
MO Center= -6.3D-01, 7.9D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.201644 10 C s 101 17.021875 4 C s
189 -14.771242 7 C px 130 12.640166 5 C s
210 9.099908 8 Br s 375 -8.843201 12 C py
344 -8.691495 11 C s 72 -6.426647 3 C s
316 -6.325675 10 C px 73 -5.887042 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449233D-01
MO Center= -1.2D+00, -6.0D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.463266 7 C px 315 -8.210140 10 C s
317 7.817904 10 C py 375 7.407960 12 C py
287 -6.874116 9 C px 346 -5.913789 11 C py
345 5.741551 11 C px 210 -5.319224 8 Br s
422 -5.315702 16 H s 130 5.055449 5 C s
Vector 108 Occ=0.000000D+00 E= 2.581110D-01
MO Center= -9.6D-01, 6.1D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.325020 10 C s 101 -15.854811 4 C s
161 13.788665 6 C py 130 -10.338598 5 C s
188 -10.317080 7 C s 72 10.247115 3 C s
288 9.280967 9 C py 344 9.316933 11 C s
373 -8.338166 12 C s 287 7.439099 9 C px
Vector 109 Occ=0.000000D+00 E= 2.622324D-01
MO Center= -1.3D+00, 7.3D-01, -8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.394498 10 C s 189 -18.716263 7 C px
130 -17.953191 5 C s 72 16.134964 3 C s
287 15.810912 9 C px 101 -15.223053 4 C s
160 14.645187 6 C px 373 -13.405538 12 C s
374 -11.606111 12 C px 73 11.244716 3 C px
Vector 110 Occ=0.000000D+00 E= 2.631432D-01
MO Center= 1.2D+00, -4.5D-01, 8.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.744594 6 C pz 315 -3.372300 10 C s
376 -2.727965 12 C pz 189 2.509976 7 C px
130 2.429742 5 C s 101 2.261011 4 C s
72 -2.221734 3 C s 287 -2.208392 9 C px
289 1.900116 9 C pz 373 1.845194 12 C s
Vector 111 Occ=0.000000D+00 E= 2.772448D-01
MO Center= -2.6D-01, -1.5D-01, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.422486 10 C s 344 15.795371 11 C s
101 -15.100261 4 C s 161 15.031440 6 C py
287 12.605299 9 C px 45 12.061331 2 C py
346 11.527532 11 C py 73 10.967384 3 C px
188 -10.946177 7 C s 131 10.869189 5 C px
Vector 112 Occ=0.000000D+00 E= 2.824986D-01
MO Center= -1.7D+00, 7.4D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.017679 2 C pz 376 -6.833686 12 C pz
75 -3.284649 3 C pz 17 -2.517047 1 O pz
347 2.309634 11 C pz 162 2.068098 6 C pz
104 1.729007 4 C pz 133 -1.403334 5 C pz
225 1.175357 8 Br pz 318 -1.130980 10 C pz
Vector 113 Occ=0.000000D+00 E= 2.837490D-01
MO Center= -1.3D+00, 8.5D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -10.213670 12 C px 44 9.577238 2 C px
189 -9.253274 7 C px 160 9.106320 6 C px
73 -8.525670 3 C px 39 5.916710 2 C s
101 5.656514 4 C s 315 -4.620669 10 C s
132 -4.305060 5 C py 286 4.152419 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915708D-01
MO Center= -1.3D+00, -6.2D-02, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.168426 4 C s 315 -16.424965 10 C s
130 11.562815 5 C s 344 -10.885900 11 C s
189 -10.751940 7 C px 74 -10.151779 3 C py
103 10.050710 4 C py 72 -9.541760 3 C s
316 -8.505640 10 C px 73 -7.498220 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978706D-01
MO Center= -4.0D-01, 7.7D-01, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.618420 10 C s 101 -15.608820 4 C s
130 -15.291472 5 C s 375 10.351999 12 C py
102 10.226227 4 C px 73 8.809284 3 C px
344 8.827521 11 C s 190 8.599497 7 C py
72 7.252378 3 C s 316 7.175330 10 C px
Vector 116 Occ=0.000000D+00 E= 3.029726D-01
MO Center= -4.1D-01, -1.3D-01, -4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.192340 2 C px 375 9.608274 12 C py
189 -9.503506 7 C px 345 -8.244164 11 C px
160 8.129029 6 C px 374 -8.098187 12 C px
102 7.790491 4 C px 315 7.637218 10 C s
103 7.595448 4 C py 130 -7.326727 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152899D-01
MO Center= 5.1D-01, 3.1D-01, -1.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 29.340192 10 C s 130 -17.810437 5 C s
287 16.289626 9 C px 72 14.871805 3 C s
101 -13.270913 4 C s 102 13.323604 4 C px
373 -12.667599 12 C s 188 -12.041409 7 C s
189 -10.672686 7 C px 210 10.488610 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.153400D-01
MO Center= -8.3D-01, 3.4D-01, -5.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 12.725200 3 C py 315 12.329240 10 C s
130 -11.796581 5 C s 131 -11.605067 5 C px
101 -11.097845 4 C s 375 10.467846 12 C py
317 9.694667 10 C py 287 9.405359 9 C px
72 9.291306 3 C s 288 -8.825804 9 C py
Vector 119 Occ=0.000000D+00 E= 3.243471D-01
MO Center= -1.5D+00, -6.2D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.407967 10 C s 101 -18.084218 4 C s
130 -15.449033 5 C s 317 14.908007 10 C py
344 14.637930 11 C s 73 14.525970 3 C px
316 13.201504 10 C px 442 11.697988 18 H s
374 10.503093 12 C px 45 10.206010 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266582D-01
MO Center= -1.2D+00, -1.4D-02, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.483989 4 C s 210 -8.895860 8 Br s
130 7.935270 5 C s 14 -7.592682 1 O s
103 7.526220 4 C py 317 -7.517414 10 C py
190 -7.014200 7 C py 72 -6.936542 3 C s
288 6.424281 9 C py 74 -6.382370 3 C py
Vector 121 Occ=0.000000D+00 E= 3.290173D-01
MO Center= 1.2D+00, -6.4D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.307726 8 Br pz 191 4.025143 7 C pz
219 -3.021633 8 Br pz 46 2.747527 2 C pz
162 -2.330641 6 C pz 272 2.186101 8 Br fzzz
376 -2.166364 12 C pz 265 2.105315 8 Br fxxz
270 2.111858 8 Br fyyz 216 -1.835361 8 Br pz
Vector 122 Occ=0.000000D+00 E= 3.398530D-01
MO Center= -1.4D-01, 6.7D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.899594 6 C py 190 -8.896888 7 C py
103 8.096972 4 C py 288 7.827439 9 C py
130 6.820442 5 C s 101 6.496496 4 C s
132 -6.408815 5 C py 282 -6.377331 9 C s
72 -5.939344 3 C s 432 5.380576 17 H s
Vector 123 Occ=0.000000D+00 E= 3.486072D-01
MO Center= 4.8D-01, -4.3D-01, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.854288 7 C px 374 7.604059 12 C px
160 -7.538977 6 C px 184 -5.918127 7 C s
344 5.066510 11 C s 159 4.726092 6 C s
188 4.668006 7 C s 210 -4.575569 8 Br s
14 -4.406785 1 O s 44 -4.425518 2 C px
Vector 124 Occ=0.000000D+00 E= 3.614203D-01
MO Center= -2.3D-01, 4.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.480929 7 C px 317 8.555469 10 C py
375 8.533575 12 C py 14 -7.808447 1 O s
188 7.566988 7 C s 346 -7.422130 11 C py
422 -7.293846 16 H s 126 7.163258 5 C s
160 -6.752153 6 C px 374 6.765835 12 C px
Vector 125 Occ=0.000000D+00 E= 3.653250D-01
MO Center= -6.6D-01, 2.2D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.466963 10 C s 131 -6.506182 5 C px
422 6.297708 16 H s 375 -5.500069 12 C py
374 5.412105 12 C px 344 5.241866 11 C s
161 4.869149 6 C py 45 4.834578 2 C py
44 -4.546875 2 C px 189 4.098887 7 C px
Vector 126 Occ=0.000000D+00 E= 3.782676D-01
MO Center= -1.1D+00, 3.5D-01, -6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.548880 8 Br s 189 14.383734 7 C px
103 10.919751 4 C py 14 9.793345 1 O s
101 9.488406 4 C s 375 -9.398108 12 C py
315 -8.063698 10 C s 130 7.718783 5 C s
345 7.585686 11 C px 44 7.513013 2 C px
Vector 127 Occ=0.000000D+00 E= 3.939693D-01
MO Center= -7.2D-01, -2.9D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.140063 7 C px 210 -19.752842 8 Br s
374 10.362673 12 C px 44 -9.755455 2 C px
160 -8.657010 6 C px 188 8.296187 7 C s
102 -7.493653 4 C px 72 -7.079878 3 C s
311 -6.844364 10 C s 16 -5.560280 1 O py
Vector 128 Occ=0.000000D+00 E= 4.100197D-01
MO Center= -4.9D-01, 5.1D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.175690 7 C px 44 -8.893750 2 C px
210 -8.020194 8 Br s 374 7.784653 12 C px
160 -7.581398 6 C px 14 -5.536965 1 O s
373 4.344267 12 C s 188 4.087526 7 C s
159 3.807259 6 C s 131 3.610045 5 C px
Vector 129 Occ=0.000000D+00 E= 4.250035D-01
MO Center= -6.3D-01, -6.2D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.408343 12 C px 155 7.705562 6 C s
160 7.495196 6 C px 131 -6.026449 5 C px
344 -5.822587 11 C s 369 5.848032 12 C s
14 -5.478910 1 O s 345 5.149062 11 C px
375 4.720910 12 C py 422 4.290624 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306891D-01
MO Center= -7.2D-01, 1.0D+00, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.185042 10 C s 101 -13.139533 4 C s
130 -9.609117 5 C s 72 8.799839 3 C s
375 8.730301 12 C py 344 8.505982 11 C s
155 -7.231115 6 C s 102 6.616910 4 C px
316 6.531046 10 C px 190 6.481956 7 C py
Vector 131 Occ=0.000000D+00 E= 4.339493D-01
MO Center= -6.8D-01, -2.1D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.959610 8 Br s 288 -6.642659 9 C py
315 -5.999089 10 C s 14 -5.155722 1 O s
97 5.072636 4 C s 391 4.786837 13 H s
189 -4.736888 7 C px 282 4.643260 9 C s
161 -4.589747 6 C py 346 -4.205132 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480297D-01
MO Center= -9.4D-02, 6.0D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.765811 8 Br s 189 -13.921160 7 C px
188 -8.206392 7 C s 155 6.932105 6 C s
374 -6.266179 12 C px 72 5.758010 3 C s
373 -5.661970 12 C s 315 5.528779 10 C s
44 4.944510 2 C px 68 -4.922090 3 C s
Vector 133 Occ=0.000000D+00 E= 4.647205D-01
MO Center= -9.0D-01, 9.1D-01, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.155471 2 C px 39 -7.680846 2 C s
14 6.603619 1 O s 315 -5.425721 10 C s
73 -5.261439 3 C px 184 5.175773 7 C s
131 -5.006606 5 C px 374 -4.824228 12 C px
189 4.666816 7 C px 287 -4.180997 9 C px
Vector 134 Occ=0.000000D+00 E= 4.725010D-01
MO Center= -4.0D-01, 6.7D-01, -3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.849112 7 C pz 162 2.786723 6 C pz
376 -1.372373 12 C pz 133 -1.155408 5 C pz
46 1.018970 2 C pz 289 1.019418 9 C pz
75 -0.738839 3 C pz 225 0.648354 8 Br pz
265 -0.527512 8 Br fxxz 219 0.500916 8 Br pz
Vector 135 Occ=0.000000D+00 E= 4.740320D-01
MO Center= -4.6D-01, -4.7D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.752722 12 C s 160 9.264658 6 C px
189 -6.473081 7 C px 374 -5.977834 12 C px
282 -5.190281 9 C s 287 5.151820 9 C px
14 -5.064590 1 O s 131 -4.895936 5 C px
68 4.792329 3 C s 223 4.588018 8 Br px
Vector 136 Occ=0.000000D+00 E= 4.754917D-01
MO Center= -1.2D+00, 1.5D-01, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.069914 10 C s 344 7.418607 11 C s
101 -7.027225 4 C s 374 6.906779 12 C px
155 -6.345701 6 C s 73 6.073642 3 C px
161 5.546747 6 C py 130 -5.176512 5 C s
160 -5.080237 6 C px 45 4.866382 2 C py
Vector 137 Occ=0.000000D+00 E= 4.853612D-01
MO Center= -7.5D-01, 1.1D+00, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.480503 10 C s 130 -9.861934 5 C s
160 9.711382 6 C px 72 9.186323 3 C s
44 8.283356 2 C px 101 -7.757979 4 C s
287 7.472217 9 C px 374 -7.505224 12 C px
210 -7.131107 8 Br s 190 6.254627 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913766D-01
MO Center= -1.1D-01, -2.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.597664 7 C px 210 -17.232372 8 Br s
344 6.306792 11 C s 188 6.130627 7 C s
422 -6.011431 16 H s 282 5.604227 9 C s
160 -5.559246 6 C px 288 5.119097 9 C py
374 5.130928 12 C px 223 5.087804 8 Br px
Vector 139 Occ=0.000000D+00 E= 4.981399D-01
MO Center= -1.1D+00, 2.1D-02, -4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.552355 11 C s 39 -6.523780 2 C s
126 5.745560 5 C s 184 -5.597883 7 C s
311 -5.158952 10 C s 315 -4.153346 10 C s
101 3.965054 4 C s 282 3.731314 9 C s
74 -3.702238 3 C py 103 3.696373 4 C py
Vector 140 Occ=0.000000D+00 E= 4.989319D-01
MO Center= -9.8D-01, 9.7D-02, -6.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.216252 2 C pz 162 1.090147 6 C pz
75 -0.920537 3 C pz 133 -0.898356 5 C pz
191 0.856534 7 C pz 126 -0.832039 5 C s
315 0.808067 10 C s 225 -0.796960 8 Br pz
376 -0.783068 12 C pz 39 0.695189 2 C s
Vector 141 Occ=0.000000D+00 E= 5.052652D-01
MO Center= -5.8D-01, 1.3D+00, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.240991 5 C s 315 -8.450696 10 C s
97 -5.843689 4 C s 184 -5.659523 7 C s
101 5.242052 4 C s 161 -5.082105 6 C py
422 5.094215 16 H s 14 -4.951065 1 O s
103 4.523763 4 C py 288 -4.175381 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252406D-01
MO Center= -1.2D+00, 2.0D+00, -5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.981769 3 C pz 191 0.836243 7 C pz
75 -0.761594 3 C pz 162 -0.745293 6 C pz
100 0.631958 4 C pz 67 -0.599584 3 C pz
376 -0.492975 12 C pz 42 0.472977 2 C pz
46 0.458002 2 C pz 96 -0.416128 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.319958D-01
MO Center= -6.4D-01, -1.6D+00, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.674160 12 C pz 162 -1.305861 6 C pz
46 -1.236063 2 C pz 314 -0.906893 10 C pz
285 -0.873537 9 C pz 318 0.816977 10 C pz
347 -0.769924 11 C pz 75 0.746313 3 C pz
191 0.666495 7 C pz 281 0.526926 9 C pz
Vector 144 Occ=0.000000D+00 E= 5.367377D-01
MO Center= -1.2D+00, 3.2D-01, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.531492 10 C s 282 -7.206015 9 C s
126 -6.731880 5 C s 97 6.624820 4 C s
157 5.436639 6 C py 371 -5.441954 12 C py
422 -5.212895 16 H s 131 5.021202 5 C px
68 -4.793236 3 C s 184 4.439714 7 C s
Vector 145 Occ=0.000000D+00 E= 5.436595D-01
MO Center= -1.6D+00, 3.6D-01, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.842867 10 C s 101 -15.109265 4 C s
130 -14.000614 5 C s 72 9.692870 3 C s
340 9.024152 11 C s 311 -8.924118 10 C s
73 8.866056 3 C px 373 -8.393751 12 C s
287 7.185075 9 C px 344 7.012874 11 C s
Vector 146 Occ=0.000000D+00 E= 5.442693D-01
MO Center= -6.3D-01, 5.0D-02, -3.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.119864 6 C pz 191 -1.047163 7 C pz
46 -0.975999 2 C pz 376 0.699842 12 C pz
267 0.692590 8 Br fxyz 343 -0.674105 11 C pz
285 0.668372 9 C pz 129 -0.650930 5 C pz
315 -0.521532 10 C s 71 0.474141 3 C pz
Vector 147 Occ=0.000000D+00 E= 5.556685D-01
MO Center= -9.2D-01, 3.8D-01, -6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.417212 10 C s 39 6.814067 2 C s
156 6.251576 6 C px 370 6.238639 12 C px
210 5.405290 8 Br s 186 -5.081606 7 C py
41 -4.951244 2 C py 101 -4.880688 4 C s
130 -4.818455 5 C s 282 -4.393940 9 C s
Vector 148 Occ=0.000000D+00 E= 5.630145D-01
MO Center= -8.7D-01, 8.8D-01, -5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.997381 7 C px 97 -9.605062 4 C s
68 9.404685 3 C s 160 9.107028 6 C px
340 8.984413 11 C s 374 -8.548399 12 C px
126 7.335129 5 C s 344 -6.027502 11 C s
131 -5.506708 5 C px 210 4.704772 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.651497D-01
MO Center= -7.3D-01, 1.6D+00, -4.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.170044 12 C pz 162 3.948524 6 C pz
191 -2.753740 7 C pz 46 2.339292 2 C pz
75 -2.067564 3 C pz 104 1.687795 4 C pz
289 1.609753 9 C pz 347 1.231479 11 C pz
100 -1.087576 4 C pz 133 -1.050258 5 C pz
Vector 150 Occ=0.000000D+00 E= 5.869323D-01
MO Center= -6.7D-01, -5.8D-01, -5.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.082637 7 C pz 289 -1.904377 9 C pz
162 -1.656950 6 C pz 285 1.108621 9 C pz
318 1.044624 10 C pz 225 -0.924042 8 Br pz
314 -0.744506 10 C pz 343 -0.555783 11 C pz
42 0.534229 2 C pz 265 0.503468 8 Br fxxz
Vector 151 Occ=0.000000D+00 E= 5.901079D-01
MO Center= -5.8D-01, 2.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.959261 10 C s 189 11.140422 7 C px
344 9.466191 11 C s 39 -8.784929 2 C s
101 -8.555467 4 C s 374 8.545943 12 C px
160 -7.023467 6 C px 210 -6.595488 8 Br s
161 6.551013 6 C py 14 6.274764 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952467D-01
MO Center= -6.5D-01, 5.7D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.828361 12 C pz 162 -1.477001 6 C pz
46 -1.318087 2 C pz 191 1.108114 7 C pz
100 -1.018805 4 C pz 129 0.913484 5 C pz
104 0.891644 4 C pz 101 -0.806897 4 C s
315 0.765823 10 C s 314 0.761597 10 C pz
Vector 153 Occ=0.000000D+00 E= 5.980047D-01
MO Center= -7.8D-01, 3.6D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.680645 4 C s 315 -6.348944 10 C s
130 5.870792 5 C s 210 -5.619185 8 Br s
374 -5.387276 12 C px 68 -5.253114 3 C s
73 -5.224980 3 C px 157 -5.166406 6 C py
282 -5.175538 9 C s 44 4.972922 2 C px
Vector 154 Occ=0.000000D+00 E= 6.104794D-01
MO Center= 2.2D-01, -4.2D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.111219 7 C s 189 8.308304 7 C px
39 8.207739 2 C s 210 -7.976712 8 Br s
223 6.985365 8 Br px 315 -6.594452 10 C s
311 -5.910293 10 C s 287 -5.583762 9 C px
317 5.372102 10 C py 72 -4.515522 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157432D-01
MO Center= -5.4D-01, -1.1D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.912606 6 C pz 376 -2.618160 12 C pz
191 -1.903672 7 C pz 133 -1.863046 5 C pz
314 -1.302545 10 C pz 249 -1.100160 8 Br dxz
42 1.050313 2 C pz 71 -0.995630 3 C pz
343 0.951006 11 C pz 267 0.917441 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.257330D-01
MO Center= 6.5D-01, -3.9D-01, 2.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.450685 8 Br dxz 191 2.135485 7 C pz
243 -1.383985 8 Br dxz 162 -1.221949 6 C pz
187 1.117900 7 C pz 46 0.888219 2 C pz
343 0.847717 11 C pz 42 0.767942 2 C pz
225 -0.723692 8 Br pz 228 -0.632397 8 Br pz
Vector 157 Occ=0.000000D+00 E= 6.314525D-01
MO Center= 1.7D+00, -2.6D-01, 2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.745709 6 C pz 133 2.618941 5 C pz
104 -2.082154 4 C pz 245 1.894017 8 Br dyz
251 -1.790992 8 Br dyz 376 1.658538 12 C pz
191 1.438236 7 C pz 75 1.350990 3 C pz
289 -1.301521 9 C pz 318 1.099394 10 C pz
Vector 158 Occ=0.000000D+00 E= 6.335679D-01
MO Center= -5.2D-01, 5.0D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.906122 5 C s 340 -9.943999 11 C s
39 9.785476 2 C s 68 -9.556527 3 C s
311 8.895148 10 C s 184 -5.155949 7 C s
97 -4.983510 4 C s 287 3.936464 9 C px
375 -3.924035 12 C py 315 3.845881 10 C s
Vector 159 Occ=0.000000D+00 E= 6.407792D-01
MO Center= -5.1D-01, 1.2D+00, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.419148 7 C s 189 11.824415 7 C px
68 10.999460 3 C s 287 -8.001597 9 C px
282 -7.559778 9 C s 73 -7.249200 3 C px
190 -7.223565 7 C py 130 7.183198 5 C s
315 -6.995806 10 C s 72 -6.722251 3 C s
Vector 160 Occ=0.000000D+00 E= 6.415600D-01
MO Center= -1.0D+00, 6.3D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.470457 6 C pz 376 -3.330448 12 C pz
191 -2.393192 7 C pz 347 2.331853 11 C pz
318 -1.693075 10 C pz 42 1.524726 2 C pz
289 1.391393 9 C pz 75 1.060923 3 C pz
158 -0.941870 6 C pz 100 0.900891 4 C pz
Vector 161 Occ=0.000000D+00 E= 6.475225D-01
MO Center= -8.5D-01, 1.7D-01, -6.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 2.183721 11 C pz 318 -1.970315 10 C pz
289 1.546997 9 C pz 133 1.518169 5 C pz
376 -1.382180 12 C pz 104 -1.223735 4 C pz
75 1.196625 3 C pz 343 -1.132621 11 C pz
372 1.091905 12 C pz 285 -1.021428 9 C pz
Vector 162 Occ=0.000000D+00 E= 6.486001D-01
MO Center= -1.3D+00, -3.8D-01, -6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.142425 2 C s 282 9.627105 9 C s
317 -5.555082 10 C py 287 5.023627 9 C px
345 4.701483 11 C px 155 -4.648261 6 C s
315 4.565677 10 C s 441 -4.359376 18 H s
184 3.992571 7 C s 442 -3.983968 18 H s
Vector 163 Occ=0.000000D+00 E= 6.553577D-01
MO Center= -6.3D-01, 9.6D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.847914 5 C s 97 10.557168 4 C s
131 -10.520627 5 C px 160 10.511830 6 C px
130 -9.873213 5 C s 374 -9.822821 12 C px
315 9.202610 10 C s 102 8.277675 4 C px
39 -8.094487 2 C s 375 7.997072 12 C py
Vector 164 Occ=0.000000D+00 E= 6.584794D-01
MO Center= -6.3D-01, -1.5D+00, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.388740 10 C py 288 9.330335 9 C py
101 7.273487 4 C s 340 -6.778870 11 C s
369 6.715497 12 C s 184 -6.117587 7 C s
190 -5.968786 7 C py 287 -5.852441 9 C px
130 5.721859 5 C s 431 5.679569 17 H s
Vector 165 Occ=0.000000D+00 E= 6.647359D-01
MO Center= -4.9D-01, 1.3D+00, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.442819 10 C s 103 10.962446 4 C py
74 -10.470910 3 C py 344 9.479154 11 C s
282 9.194319 9 C s 45 8.450261 2 C py
161 6.781485 6 C py 39 6.743284 2 C s
402 6.453821 14 H s 73 6.180649 3 C px
Vector 166 Occ=0.000000D+00 E= 6.692920D-01
MO Center= -3.8D-01, 5.9D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.599775 12 C pz 162 -3.628836 6 C pz
46 -2.472577 2 C pz 133 2.430259 5 C pz
104 -1.817017 4 C pz 372 -1.694624 12 C pz
75 1.620547 3 C pz 158 1.139360 6 C pz
129 -1.098080 5 C pz 347 -0.998958 11 C pz
Vector 167 Occ=0.000000D+00 E= 6.725280D-01
MO Center= -6.6D-01, -3.1D-01, -2.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.946280 7 C pz 46 1.789367 2 C pz
187 -1.738022 7 C pz 376 -1.181405 12 C pz
75 -1.138827 3 C pz 289 -1.138211 9 C pz
343 0.900829 11 C pz 318 0.785066 10 C pz
158 0.741493 6 C pz 267 -0.701864 8 Br fxyz
Vector 168 Occ=0.000000D+00 E= 6.759503D-01
MO Center= -2.7D-01, 1.4D+00, -2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.541474 10 C s 97 15.901139 4 C s
101 -11.825933 4 C s 340 11.344258 11 C s
68 -9.547783 3 C s 375 9.505506 12 C py
130 -8.910721 5 C s 72 8.745430 3 C s
344 7.371978 11 C s 288 6.854012 9 C py
Vector 169 Occ=0.000000D+00 E= 6.872460D-01
MO Center= -8.9D-01, -2.0D-01, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.858631 4 C s 315 -15.610115 10 C s
311 13.917210 10 C s 130 12.284412 5 C s
73 -10.631882 3 C px 72 -9.183726 3 C s
190 -8.980998 7 C py 282 -8.199045 9 C s
189 -7.498468 7 C px 39 7.366866 2 C s
Vector 170 Occ=0.000000D+00 E= 6.935691D-01
MO Center= -1.9D-01, 1.2D-01, -2.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.312177 12 C pz 162 2.216502 6 C pz
347 1.037399 11 C pz 191 -1.014897 7 C pz
270 0.870244 8 Br fyyz 289 0.747136 9 C pz
318 -0.720927 10 C pz 42 0.693460 2 C pz
251 -0.682168 8 Br dyz 245 0.635205 8 Br dyz
Vector 171 Occ=0.000000D+00 E= 6.966362D-01
MO Center= 2.2D-02, -3.2D-01, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.375616 5 C s 282 8.075732 9 C s
184 -7.811486 7 C s 317 6.938759 10 C py
287 -6.278801 9 C px 375 6.276518 12 C py
161 -5.638126 6 C py 315 -5.535227 10 C s
345 -5.232534 11 C px 346 -5.109988 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065203D-01
MO Center= -3.2D-01, -7.2D-02, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.116746 10 C s 315 -10.573890 10 C s
68 8.913511 3 C s 130 7.052786 5 C s
369 -6.613533 12 C s 340 -6.226046 11 C s
373 6.206003 12 C s 188 6.087969 7 C s
161 -5.822194 6 C py 101 5.729798 4 C s
Vector 173 Occ=0.000000D+00 E= 7.142126D-01
MO Center= 5.8D-01, -2.1D-01, -3.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.712997 6 C s 282 -8.907714 9 C s
288 6.452181 9 C py 190 -6.109909 7 C py
315 -5.700023 10 C s 130 5.325249 5 C s
432 5.141311 17 H s 189 4.732622 7 C px
287 -4.734715 9 C px 186 -4.204514 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236862D-01
MO Center= -4.4D-01, 4.0D-01, -4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.996019 6 C pz 376 -0.988407 12 C pz
372 0.924513 12 C pz 129 -0.872371 5 C pz
71 0.703102 3 C pz 343 -0.629708 11 C pz
267 -0.604710 8 Br fxyz 42 -0.572999 2 C pz
249 0.536753 8 Br dxz 243 -0.530062 8 Br dxz
Vector 175 Occ=0.000000D+00 E= 7.277127D-01
MO Center= 5.1D-01, -5.1D-01, -5.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.940405 7 C px 184 -8.269485 7 C s
210 -7.802859 8 Br s 315 -7.379229 10 C s
282 6.858550 9 C s 188 5.714767 7 C s
161 -5.441229 6 C py 311 5.337783 10 C s
373 5.012411 12 C s 345 4.917069 11 C px
Vector 176 Occ=0.000000D+00 E= 7.365801D-01
MO Center= -1.0D+00, 3.4D-01, -5.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.035183 7 C pz 285 -0.849542 9 C pz
42 -0.669017 2 C pz 158 -0.648832 6 C pz
71 0.626357 3 C pz 191 0.607761 7 C pz
372 0.557837 12 C pz 249 0.537334 8 Br dxz
100 0.461789 4 C pz 343 0.441062 11 C pz
Vector 177 Occ=0.000000D+00 E= 7.461926D-01
MO Center= -1.5D+00, 3.2D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.828498 7 C px 68 2.876380 3 C s
162 2.766358 6 C pz 376 -2.644711 12 C pz
184 -2.230601 7 C s 128 -2.082855 5 C py
315 2.074663 10 C s 374 1.993307 12 C px
317 1.921430 10 C py 344 1.926310 11 C s
Vector 178 Occ=0.000000D+00 E= 7.473037D-01
MO Center= -1.6D-01, 4.6D-01, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.952702 7 C px 68 7.116234 3 C s
315 6.451099 10 C s 101 -5.280151 4 C s
128 -5.133877 5 C py 317 5.099790 10 C py
344 5.078134 11 C s 340 -5.038357 11 C s
98 4.765076 4 C px 184 -4.758481 7 C s
Vector 179 Occ=0.000000D+00 E= 7.634096D-01
MO Center= 3.0D-01, -3.5D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.216474 7 C px 160 -7.886319 6 C px
210 -7.612819 8 Br s 374 7.369536 12 C px
311 -6.832987 10 C s 371 -6.785471 12 C py
342 -6.271803 11 C py 157 5.741916 6 C py
282 5.499622 9 C s 41 -5.120295 2 C py
Vector 180 Occ=0.000000D+00 E= 7.734800D-01
MO Center= -9.2D-01, -3.7D-02, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.711727 2 C s 340 -10.038207 11 C s
155 9.760817 6 C s 126 -9.142257 5 C s
369 -8.769951 12 C s 101 5.110456 4 C s
130 4.996005 5 C s 342 4.907083 11 C py
97 4.877250 4 C s 312 -4.760971 10 C px
Vector 181 Occ=0.000000D+00 E= 7.759409D-01
MO Center= 4.4D-01, -2.6D-01, -3.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.034530 6 C pz 191 -2.472248 7 C pz
376 -2.123441 12 C pz 158 -1.514047 6 C pz
289 1.238475 9 C pz 187 1.198249 7 C pz
270 -1.166049 8 Br fyyz 372 1.072233 12 C pz
347 0.966947 11 C pz 267 -0.937809 8 Br fxyz
Vector 182 Occ=0.000000D+00 E= 7.822903D-01
MO Center= -4.2D-01, 1.5D-02, -3.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.369901 2 C s 68 -10.120060 3 C s
184 9.542817 7 C s 282 -9.028817 9 C s
97 8.323201 4 C s 126 -7.603542 5 C s
157 5.616471 6 C py 311 5.411978 10 C s
312 5.035908 10 C px 283 4.839781 9 C px
Vector 183 Occ=0.000000D+00 E= 7.932506D-01
MO Center= -8.4D-01, 1.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.791911 11 C s 369 -13.048305 12 C s
155 12.568329 6 C s 184 -11.374424 7 C s
311 -11.317863 10 C s 282 9.269421 9 C s
39 8.495500 2 C s 315 -8.442922 10 C s
126 -5.462302 5 C s 41 5.273568 2 C py
Vector 184 Occ=0.000000D+00 E= 8.001416D-01
MO Center= -5.9D-01, -2.3D-01, -4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.804698 5 C s 97 -6.636368 4 C s
157 -5.172504 6 C py 315 -4.894723 10 C s
184 -4.582713 7 C s 101 4.553805 4 C s
156 -4.092286 6 C px 344 -3.973231 11 C s
39 3.905305 2 C s 374 -3.895562 12 C px
Vector 185 Occ=0.000000D+00 E= 8.148836D-01
MO Center= 2.6D-01, 6.3D-01, 3.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.768127 5 C s 184 -5.460813 7 C s
315 -4.517941 10 C s 97 -3.520436 4 C s
130 3.431580 5 C s 160 -3.410551 6 C px
155 3.026351 6 C s 101 2.938581 4 C s
44 -2.904244 2 C px 374 2.859102 12 C px
Vector 186 Occ=0.000000D+00 E= 8.156449D-01
MO Center= -1.1D-01, 6.6D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.843087 6 C pz 219 -1.824753 8 Br pz
270 1.828082 8 Br fyyz 265 1.328467 8 Br fxxz
184 -1.309550 7 C s 126 1.236945 5 C s
191 -1.224442 7 C pz 315 -1.121172 10 C s
216 -0.948949 8 Br pz 160 -0.939172 6 C px
Vector 187 Occ=0.000000D+00 E= 8.327968D-01
MO Center= 3.8D-01, 3.4D-01, -8.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.311345 8 Br fyyz 100 0.915616 4 C pz
265 -0.890231 8 Br fxxz 71 -0.829305 3 C pz
376 -0.719723 12 C pz 46 0.642821 2 C pz
267 -0.618638 8 Br fxyz 42 0.541803 2 C pz
249 0.509094 8 Br dxz 251 0.505984 8 Br dyz
Vector 188 Occ=0.000000D+00 E= 8.508897D-01
MO Center= -8.0D-01, -5.2D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.360351 7 C s 155 -8.106624 6 C s
315 6.218328 10 C s 342 5.773522 11 C py
126 5.679774 5 C s 311 5.597906 10 C s
284 -5.556111 9 C py 68 -5.231156 3 C s
101 -4.844894 4 C s 287 4.861396 9 C px
Vector 189 Occ=0.000000D+00 E= 8.645385D-01
MO Center= -7.6D-01, 1.3D+00, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.391822 12 C s 184 8.813262 7 C s
126 -8.020765 5 C s 155 -7.275867 6 C s
41 6.919128 2 C py 99 -6.903287 4 C py
128 -5.499953 5 C py 97 5.303491 4 C s
70 5.031609 3 C py 69 5.001680 3 C px
Vector 190 Occ=0.000000D+00 E= 8.851323D-01
MO Center= 7.7D-01, -8.1D-01, -3.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.082119 8 Br fxyz 314 1.083550 10 C pz
285 -1.056724 9 C pz 162 -0.978737 6 C pz
158 0.911861 6 C pz 144 0.507853 5 C dyz
191 0.490844 7 C pz 327 0.484065 10 C dxz
133 0.480046 5 C pz 448 -0.476606 18 H pz
Vector 191 Occ=0.000000D+00 E= 8.875144D-01
MO Center= 1.0D-01, 3.5D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.153517 8 Br pz 265 -2.396209 8 Br fxxz
270 -1.785928 8 Br fyyz 216 1.638242 8 Br pz
272 -1.117772 8 Br fzzz 225 1.092981 8 Br pz
100 -1.009543 4 C pz 71 0.957638 3 C pz
262 -0.893747 8 Br fzzz 249 0.834181 8 Br dxz
Vector 192 Occ=0.000000D+00 E= 8.973603D-01
MO Center= -1.2D+00, 6.4D-01, -6.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.242013 2 C py 68 -9.268325 3 C s
370 -7.942714 12 C px 184 -7.117315 7 C s
101 7.008019 4 C s 40 6.446803 2 C px
315 -6.221238 10 C s 14 5.876202 1 O s
189 -5.458421 7 C px 156 -5.402303 6 C px
Vector 193 Occ=0.000000D+00 E= 9.237087D-01
MO Center= 6.1D-01, -2.0D-01, -4.8D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.812753 11 C s 311 9.557852 10 C s
155 8.060270 6 C s 210 6.632259 8 Br s
185 5.551328 7 C px 371 -5.469115 12 C py
128 5.253949 5 C py 247 -5.075410 8 Br dxx
39 5.002587 2 C s 209 4.782032 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318781D-01
MO Center= -7.8D-01, 9.4D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.230340 3 C s 155 8.118719 6 C s
39 -7.221583 2 C s 97 -6.623907 4 C s
70 -5.491658 3 C py 369 4.894591 12 C s
40 -4.302937 2 C px 342 -4.239418 11 C py
189 -3.720671 7 C px 128 3.627814 5 C py
Vector 195 Occ=0.000000D+00 E= 9.432623D-01
MO Center= -1.0D-01, -9.6D-01, -3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.550881 9 C s 184 -9.994572 7 C s
315 -8.892514 10 C s 340 7.646024 11 C s
284 5.020781 9 C py 311 -5.039434 10 C s
130 4.933213 5 C s 186 4.878723 7 C py
313 -4.901625 10 C py 72 -4.812348 3 C s
Vector 196 Occ=0.000000D+00 E= 9.567832D-01
MO Center= -8.3D-01, -3.7D-03, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.402732 8 Br pz 42 1.151108 2 C pz
372 -1.058221 12 C pz 272 -0.982573 8 Br fzzz
270 -0.930858 8 Br fyyz 71 -0.841980 3 C pz
285 -0.794747 9 C pz 216 0.742965 8 Br pz
225 0.715268 8 Br pz 327 0.696041 10 C dxz
Vector 197 Occ=0.000000D+00 E= 9.656259D-01
MO Center= 5.4D-01, 5.5D-01, -3.0D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.199271 5 C py 155 7.332575 6 C s
156 5.821523 6 C px 157 5.266360 6 C py
98 -5.213757 4 C px 14 -5.106628 1 O s
370 5.010430 12 C px 218 -4.234125 8 Br py
185 -4.043588 7 C px 39 3.827191 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804686D-01
MO Center= -6.3D-01, 8.1D-02, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.309766 7 C s 282 -7.455254 9 C s
40 6.674396 2 C px 14 6.146840 1 O s
157 5.829530 6 C py 210 -5.499770 8 Br s
371 -5.203898 12 C py 340 -5.028701 11 C s
185 -4.810965 7 C px 44 4.697031 2 C px
Vector 199 Occ=0.000000D+00 E= 9.845746D-01
MO Center= 2.1D+00, -8.2D-01, 3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.865223 8 Br pz 272 -5.498068 8 Br fzzz
216 5.206150 8 Br pz 270 -5.199229 8 Br fyyz
225 5.119604 8 Br pz 265 -4.315213 8 Br fxxz
255 -2.872462 8 Br fxxz 260 -2.846372 8 Br fyyz
262 -2.840200 8 Br fzzz 191 -2.771164 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.880087D-01
MO Center= -4.3D-01, 1.1D-01, -4.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.383217 6 C pz 187 1.376977 7 C pz
265 -1.319907 8 Br fxxz 191 -1.180626 7 C pz
372 -1.177102 12 C pz 343 1.026163 11 C pz
376 -1.012652 12 C pz 285 -0.856112 9 C pz
171 -0.828708 6 C dxz 428 0.727968 16 H pz
Vector 201 Occ=0.000000D+00 E= 1.003362D+00
MO Center= -9.3D-01, 2.2D-01, -5.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.656655 11 C s 371 11.103205 12 C py
68 9.017058 3 C s 315 -8.782288 10 C s
369 -8.407796 12 C s 370 7.731172 12 C px
186 -7.573505 7 C py 342 7.557431 11 C py
39 -7.151191 2 C s 40 -6.177942 2 C px
Vector 202 Occ=0.000000D+00 E= 1.010989D+00
MO Center= -2.8D-01, -3.6D-01, -3.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.204258 6 C s 97 -10.346235 4 C s
184 -8.999600 7 C s 39 -7.269179 2 C s
189 7.124453 7 C px 186 -6.638487 7 C py
283 -6.427240 9 C px 156 5.723217 6 C px
128 5.515701 5 C py 369 4.553156 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026523D+00
MO Center= -8.0D-01, 3.2D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.757870 2 C s 68 -14.625588 3 C s
311 14.439224 10 C s 282 -13.215514 9 C s
97 12.964247 4 C s 184 11.648214 7 C s
369 -11.542790 12 C s 126 -10.550603 5 C s
340 -10.486444 11 C s 185 -8.260036 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032548D+00
MO Center= -9.9D-01, -4.8D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.671011 10 C pz 162 1.613771 6 C pz
343 1.586337 11 C pz 376 -1.206755 12 C pz
71 -1.013494 3 C pz 329 -0.947184 10 C dyz
42 0.936008 2 C pz 358 -0.879072 11 C dyz
267 0.863904 8 Br fxyz 158 -0.764197 6 C pz
Vector 205 Occ=0.000000D+00 E= 1.044954D+00
MO Center= -4.0D-01, 1.9D+00, -3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.002314 4 C pz 129 -1.617082 5 C pz
71 -1.495076 3 C pz 144 -0.879499 5 C dyz
104 -0.868596 4 C pz 408 0.788892 14 H pz
86 -0.739828 3 C dyz 115 -0.696213 4 C dyz
428 0.688850 16 H pz 270 -0.685317 8 Br fyyz
Vector 206 Occ=0.000000D+00 E= 1.062815D+00
MO Center= -3.2D+00, 1.1D+00, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.747643 7 C s 282 -9.073227 9 C s
369 8.938948 12 C s 340 -8.613482 11 C s
14 -7.385789 1 O s 311 6.735162 10 C s
44 -6.614699 2 C px 155 -4.595284 6 C s
39 4.288755 2 C s 315 4.085215 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078930D+00
MO Center= -8.8D-01, -1.6D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.923302 6 C pz 187 -2.790062 7 C pz
285 2.077636 9 C pz 372 -2.079344 12 C pz
129 -1.755504 5 C pz 210 -1.550322 8 Br s
343 1.521939 11 C pz 314 -1.468006 10 C pz
265 1.294933 8 Br fxxz 46 1.219076 2 C pz
Vector 208 Occ=0.000000D+00 E= 1.081966D+00
MO Center= 1.6D+00, -2.0D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 20.444789 8 Br s 189 -15.411052 7 C px
369 -14.276946 12 C s 311 -9.825213 10 C s
156 -8.221633 6 C px 282 7.518250 9 C s
370 -7.314604 12 C px 188 -7.203244 7 C s
223 -6.899529 8 Br px 155 6.605623 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087891D+00
MO Center= -6.9D-01, 5.6D-01, -4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.993642 12 C dyz 173 0.979151 6 C dyz
129 -0.923925 5 C pz 343 0.889560 11 C pz
100 0.860874 4 C pz 418 -0.842611 15 H pz
372 -0.786810 12 C pz 158 0.705564 6 C pz
115 0.662328 4 C dyz 327 0.617368 10 C dxz
Vector 210 Occ=0.000000D+00 E= 1.095687D+00
MO Center= 3.9D-01, -5.9D-03, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.651032 3 C s 155 -12.678657 6 C s
210 -12.065979 8 Br s 97 -11.284885 4 C s
370 8.639929 12 C px 39 -7.667041 2 C s
223 7.496187 8 Br px 126 7.232301 5 C s
184 7.009239 7 C s 41 -6.732055 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112450D+00
MO Center= -8.0D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.269030 2 C pz 265 -1.236720 8 Br fxxz
267 -1.082209 8 Br fxyz 298 1.075755 9 C dxz
42 1.034634 2 C pz 55 1.033898 2 C dxz
376 -0.974561 12 C pz 285 -0.913118 9 C pz
314 0.870967 10 C pz 202 -0.853058 7 C dyz
Vector 212 Occ=0.000000D+00 E= 1.122226D+00
MO Center= -5.6D-01, 6.0D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.349010 12 C s 39 -8.912840 2 C s
156 8.465129 6 C px 340 -7.828442 11 C s
184 -6.701160 7 C s 97 -5.986384 4 C s
186 -5.304305 7 C py 223 -4.115396 8 Br px
341 -4.067812 11 C px 128 4.012932 5 C py
Vector 213 Occ=0.000000D+00 E= 1.129003D+00
MO Center= -8.7D-01, 6.2D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.008940 2 C s 184 -9.754969 7 C s
155 9.594359 6 C s 68 -9.473779 3 C s
370 9.017469 12 C px 186 -8.685545 7 C py
371 -8.446720 12 C py 156 8.252278 6 C px
369 -7.899107 12 C s 10 -7.289068 1 O s
Vector 214 Occ=0.000000D+00 E= 1.133202D+00
MO Center= -2.9D-01, 8.4D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.450633 5 C s 97 -23.510605 4 C s
68 23.309776 3 C s 155 -20.481749 6 C s
127 -13.371823 5 C px 99 10.933652 4 C py
157 -9.305504 6 C py 41 -9.009623 2 C py
70 -7.667573 3 C py 184 -6.282496 7 C s
Vector 215 Occ=0.000000D+00 E= 1.138909D+00
MO Center= -2.7D+00, 9.9D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.707545 2 C pz 376 -2.669221 12 C pz
13 1.951505 1 O pz 372 1.900474 12 C pz
158 -1.783913 6 C pz 17 -1.385143 1 O pz
187 1.232575 7 C pz 42 -1.172381 2 C pz
75 -1.098791 3 C pz 340 1.041080 11 C s
Vector 216 Occ=0.000000D+00 E= 1.143165D+00
MO Center= -8.3D-01, 1.9D-02, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.406564 11 C s 155 -15.228863 6 C s
282 14.028353 9 C s 311 -10.689025 10 C s
97 -10.549737 4 C s 370 10.525849 12 C px
371 8.021785 12 C py 126 7.632642 5 C s
184 -7.286912 7 C s 156 7.147742 6 C px
Vector 217 Occ=0.000000D+00 E= 1.155797D+00
MO Center= -9.7D-01, -6.4D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.140885 2 C s 282 -10.350010 9 C s
210 7.464608 8 Br s 315 6.400057 10 C s
126 -6.266504 5 C s 370 6.257430 12 C px
41 -5.930451 2 C py 97 5.887881 4 C s
371 -5.585111 12 C py 223 -5.291239 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159237D+00
MO Center= -3.3D-01, -3.7D-01, -3.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.872609 8 Br fxxz 219 -1.634837 8 Br pz
187 -1.427603 7 C pz 162 -1.133060 6 C pz
356 -1.125323 11 C dxz 376 1.109668 12 C pz
200 -0.929174 7 C dxz 158 0.900620 6 C pz
216 -0.862199 8 Br pz 249 -0.845203 8 Br dxz
Vector 219 Occ=0.000000D+00 E= 1.165694D+00
MO Center= -5.8D-01, 7.1D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.747595 4 C s 39 10.883854 2 C s
184 -8.195253 7 C s 370 7.436589 12 C px
369 -6.863737 12 C s 282 6.607560 9 C s
156 5.956392 6 C px 315 -4.994469 10 C s
41 -4.814800 2 C py 371 -4.806218 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171729D+00
MO Center= -7.4D-01, -6.8D-03, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.599232 12 C s 126 15.009515 5 C s
340 -12.500239 11 C s 155 -12.120829 6 C s
184 10.686538 7 C s 282 -6.950673 9 C s
39 -5.417664 2 C s 342 -5.116376 11 C py
127 -5.024353 5 C px 341 -4.647798 11 C px
Vector 221 Occ=0.000000D+00 E= 1.176120D+00
MO Center= -6.9D-01, -5.4D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.762190 10 C s 340 -19.784828 11 C s
282 -17.162439 9 C s 126 16.119625 5 C s
369 14.603209 12 C s 97 -12.193168 4 C s
313 11.497214 10 C py 155 -11.398907 6 C s
184 10.907230 7 C s 39 -10.125905 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203772D+00
MO Center= -4.9D-01, -2.2D-02, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.179827 9 C s 311 -17.074169 10 C s
340 14.016958 11 C s 369 -10.957855 12 C s
39 10.557926 2 C s 184 -9.544918 7 C s
186 8.101434 7 C py 155 7.594547 6 C s
189 -7.378178 7 C px 160 6.753825 6 C px
Vector 223 Occ=0.000000D+00 E= 1.210002D+00
MO Center= -4.4D-01, 6.7D-01, -3.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.633526 12 C s 155 -16.813658 6 C s
126 -12.985679 5 C s 156 12.695102 6 C px
340 -10.854659 11 C s 370 10.706678 12 C px
39 10.264061 2 C s 282 -10.002860 9 C s
311 9.473520 10 C s 371 -9.102588 12 C py
Vector 224 Occ=0.000000D+00 E= 1.218030D+00
MO Center= -9.0D-01, 4.9D-01, -2.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.945590 2 C s 57 -1.672938 2 C dyz
370 1.494173 12 C px 144 -1.469445 5 C dyz
202 -1.469596 7 C dyz 155 -1.375278 6 C s
41 -1.363853 2 C py 358 -1.244497 11 C dyz
162 -1.203472 6 C pz 376 1.078976 12 C pz
Vector 225 Occ=0.000000D+00 E= 1.220038D+00
MO Center= -1.4D+00, 1.1D+00, -8.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.189468 6 C s 39 15.777977 2 C s
370 14.249966 12 C px 41 -12.628407 2 C py
68 11.730167 3 C s 340 8.271374 11 C s
14 -5.937147 1 O s 369 -5.478172 12 C s
69 -4.761280 3 C px 44 -4.610253 2 C px
Vector 226 Occ=0.000000D+00 E= 1.229055D+00
MO Center= 4.6D-02, 2.1D-01, -2.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.422416 12 C s 282 19.279187 9 C s
186 15.776780 7 C py 184 14.139148 7 C s
156 -13.488619 6 C px 189 11.244005 7 C px
157 10.617358 6 C py 39 9.219542 2 C s
97 -8.090249 4 C s 160 -7.159583 6 C px
Vector 227 Occ=0.000000D+00 E= 1.245052D+00
MO Center= -5.1D-01, -1.2D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.308588 5 C s 97 -10.631320 4 C s
156 -9.776594 6 C px 369 -9.511180 12 C s
370 -9.121924 12 C px 155 8.160708 6 C s
68 7.260370 3 C s 184 5.828182 7 C s
40 -4.927106 2 C px 185 4.650874 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249689D+00
MO Center= -6.6D-01, 4.8D-01, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.473166 4 C s 369 -25.950930 12 C s
68 -23.552361 3 C s 39 21.060697 2 C s
157 20.190780 6 C py 371 -19.730678 12 C py
184 18.282662 7 C s 126 -16.544889 5 C s
186 14.961477 7 C py 40 14.104232 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266392D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 1.877060 9 C s 311 -1.603080 10 C s
369 -1.583390 12 C s 142 -1.569613 5 C dxz
84 -1.360587 3 C dxz 376 1.242707 12 C pz
155 1.174119 6 C s 55 1.144648 2 C dxz
372 -1.131185 12 C pz 185 1.125049 7 C px
Vector 230 Occ=0.000000D+00 E= 1.269000D+00
MO Center= -7.2D-01, 2.1D-01, -5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.064422 9 C s 311 -25.733738 10 C s
369 -24.996138 12 C s 155 19.990467 6 C s
185 18.262387 7 C px 184 -18.082464 7 C s
340 17.660402 11 C s 157 -17.111604 6 C py
156 -15.762970 6 C px 370 -14.714638 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275680D+00
MO Center= -1.0D+00, 4.7D-01, -5.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.333298 6 C s 68 -19.733781 3 C s
369 -19.684091 12 C s 126 -18.547925 5 C s
39 15.312540 2 C s 40 14.369410 2 C px
97 14.251069 4 C s 370 -11.536635 12 C px
371 -10.954202 12 C py 156 -9.842488 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288409D+00
MO Center= -1.0D+00, -2.6D-01, -6.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 38.111282 7 C s 340 -36.925492 11 C s
157 25.377226 6 C py 371 -21.361916 12 C py
126 -19.949428 5 C s 311 19.938069 10 C s
282 -17.658401 9 C s 185 -16.410095 7 C px
39 15.094235 2 C s 155 -13.916408 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300937D+00
MO Center= -8.3D-01, 1.0D-01, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.944585 9 C dxz 84 -1.576104 3 C dxz
387 1.579726 12 C dyz 327 1.524219 10 C dxz
113 -1.333020 4 C dxz 173 -1.063070 6 C dyz
202 0.662075 7 C dyz 385 0.581375 12 C dxz
42 -0.529124 2 C pz 57 -0.511157 2 C dyz
Vector 234 Occ=0.000000D+00 E= 1.308076D+00
MO Center= -7.1D-01, 7.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.821149 7 C s 155 -14.422780 6 C s
39 -12.645087 2 C s 157 11.943656 6 C py
97 10.837383 4 C s 185 -10.516032 7 C px
369 7.544095 12 C s 98 -7.291468 4 C px
315 7.225668 10 C s 69 -6.407897 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311120D+00
MO Center= -2.3D-01, -3.7D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.636904 12 C s 126 7.939143 5 C s
342 -7.225876 11 C py 311 -7.141769 10 C s
97 -5.610867 4 C s 312 5.185933 10 C px
340 -4.330542 11 C s 39 -3.758329 2 C s
68 -3.708389 3 C s 130 -3.606768 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321586D+00
MO Center= -6.1D-01, 3.2D-01, -4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.686890 3 C dyz 329 -1.593152 10 C dyz
376 -1.472574 12 C pz 265 1.455657 8 Br fxxz
171 1.279366 6 C dxz 162 1.138730 6 C pz
115 -1.091306 4 C dyz 327 1.084136 10 C dxz
358 -0.993046 11 C dyz 57 0.916179 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326261D+00
MO Center= -9.1D-01, 8.6D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.878072 6 C s 39 -9.507421 2 C s
68 9.409114 3 C s 315 -7.465292 10 C s
101 6.158650 4 C s 369 6.086958 12 C s
40 -5.519216 2 C px 126 -5.471632 5 C s
344 -5.089077 11 C s 184 4.579319 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341786D+00
MO Center= -7.0D-01, -3.5D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.168094 7 C s 311 12.409631 10 C s
126 -11.998143 5 C s 282 -10.728283 9 C s
157 10.160454 6 C py 315 -9.112523 10 C s
156 -8.138160 6 C px 283 8.050253 9 C px
130 7.720978 5 C s 41 7.374251 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353837D+00
MO Center= -1.7D-01, 4.0D-01, -2.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.347800 5 C py 156 10.261892 6 C px
126 -6.489896 5 C s 185 -5.879694 7 C px
98 -5.779109 4 C px 39 -5.464558 2 C s
97 -5.375313 4 C s 184 4.919119 7 C s
68 4.419358 3 C s 70 -4.107719 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360252D+00
MO Center= -7.3D-01, 1.3D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.783963 7 C dyz 162 1.727744 6 C pz
358 1.661402 11 C dyz 385 1.580936 12 C dxz
144 -1.399955 5 C dyz 113 1.357344 4 C dxz
327 -1.180426 10 C dxz 158 -1.055137 6 C pz
267 1.051243 8 Br fxyz 191 -0.984400 7 C pz
Vector 241 Occ=0.000000D+00 E= 1.372243D+00
MO Center= -4.3D-01, 3.1D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 28.048155 6 C s 97 16.029407 4 C s
126 -14.310841 5 C s 369 -13.767402 12 C s
311 -12.995097 10 C s 186 -11.919905 7 C py
68 -8.274994 3 C s 283 -8.268181 9 C px
315 7.371908 10 C s 185 6.000430 7 C px
Vector 242 Occ=0.000000D+00 E= 1.377960D+00
MO Center= -5.7D-01, 5.1D-01, -4.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.716695 3 C s 39 19.792557 2 C s
126 -19.304657 5 C s 155 17.432660 6 C s
340 -12.607814 11 C s 371 -11.951871 12 C py
156 11.557979 6 C px 40 11.157820 2 C px
97 10.892413 4 C s 311 8.274189 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389994D+00
MO Center= -4.8D-01, 9.7D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.071101 10 C s 312 7.454642 10 C px
342 -6.788425 11 C py 340 -6.667776 11 C s
283 6.626351 9 C px 128 6.117811 5 C py
184 -5.805410 7 C s 69 -5.706027 3 C px
98 -5.521035 4 C px 282 -5.130537 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396820D+00
MO Center= -8.9D-01, -2.7D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.455793 4 C s 68 -14.116131 3 C s
126 -8.710901 5 C s 282 6.725131 9 C s
40 5.553321 2 C px 39 5.498722 2 C s
99 -5.456505 4 C py 371 -4.814106 12 C py
70 4.228852 3 C py 127 4.075520 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404364D+00
MO Center= -1.4D-01, -6.1D-01, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.386395 12 C px 342 14.770909 11 C py
312 -12.889266 10 C px 283 -11.448880 9 C px
126 10.624056 5 C s 155 -9.337784 6 C s
186 -8.230922 7 C py 156 8.054204 6 C px
157 -7.212335 6 C py 189 -7.229056 7 C px
Vector 246 Occ=0.000000D+00 E= 1.426098D+00
MO Center= -9.5D-01, 4.8D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.776609 6 C s 184 -16.774937 7 C s
369 -11.206435 12 C s 126 8.596778 5 C s
39 -8.304952 2 C s 185 7.877712 7 C px
157 -7.529423 6 C py 340 -7.245480 11 C s
311 6.487039 10 C s 98 -5.983141 4 C px
Vector 247 Occ=0.000000D+00 E= 1.437011D+00
MO Center= -7.7D-01, -1.2D-02, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.382233 8 Br fxxz 200 2.252992 7 C dxz
356 -1.838680 11 C dxz 387 -1.673947 12 C dyz
86 1.256038 3 C dyz 300 1.093777 9 C dyz
42 1.062260 2 C pz 55 1.020024 2 C dxz
219 0.992908 8 Br pz 115 -0.958771 4 C dyz
Vector 248 Occ=0.000000D+00 E= 1.450978D+00
MO Center= -1.1D+00, 8.9D-01, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.053851 4 C s 282 -8.664137 9 C s
40 -6.750337 2 C px 369 6.117979 12 C s
10 -5.655319 1 O s 370 5.539580 12 C px
340 5.296808 11 C s 14 -4.158905 1 O s
155 -4.075046 6 C s 312 4.090914 10 C px
Vector 249 Occ=0.000000D+00 E= 1.456038D+00
MO Center= -1.7D+00, 5.2D-01, -8.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.484550 3 C s 340 -9.819498 11 C s
39 -7.893269 2 C s 155 6.919427 6 C s
184 -4.510551 7 C s 189 3.656993 7 C px
14 3.589780 1 O s 313 3.509438 10 C py
287 -3.305809 9 C px 371 -3.273771 12 C py
Vector 250 Occ=0.000000D+00 E= 1.469411D+00
MO Center= -2.0D+00, 3.0D-01, -9.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.939743 12 C s 39 17.452506 2 C s
371 -12.274313 12 C py 184 10.183575 7 C s
41 -8.481103 2 C py 157 7.045048 6 C py
40 6.843370 2 C px 68 -6.617271 3 C s
282 -4.853069 9 C s 69 -4.560497 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479474D+00
MO Center= -8.7D-01, 3.9D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.963542 5 C py 282 -10.679988 9 C s
157 10.622149 6 C py 371 -10.225419 12 C py
41 -9.861284 2 C py 156 9.758921 6 C px
184 9.467908 7 C s 370 8.263845 12 C px
340 8.048782 11 C s 99 6.876920 4 C py
Vector 252 Occ=0.000000D+00 E= 1.483007D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.983604 3 C s 39 -23.041490 2 C s
184 -12.093827 7 C s 97 -11.630866 4 C s
40 -10.786562 2 C px 10 -8.472636 1 O s
282 8.038996 9 C s 70 -6.835807 3 C py
371 6.752948 12 C py 369 6.595147 12 C s
Vector 253 Occ=0.000000D+00 E= 1.492711D+00
MO Center= -8.0D-01, 5.5D-01, -5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.330536 4 C dyz 300 1.981830 9 C dyz
86 -1.964661 3 C dyz 329 -1.652323 10 C dyz
202 1.390392 7 C dyz 57 -1.372650 2 C dyz
358 -1.340506 11 C dyz 142 -1.332116 5 C dxz
144 1.311801 5 C dyz 104 1.001007 4 C pz
Vector 254 Occ=0.000000D+00 E= 1.495221D+00
MO Center= -8.1D-01, 1.9D-02, -5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.962269 10 C dyz 356 -1.956059 11 C dxz
142 -1.775725 5 C dxz 113 1.731651 4 C dxz
162 1.734518 6 C pz 376 -1.700850 12 C pz
84 1.457186 3 C dxz 300 -1.431538 9 C dyz
327 1.430862 10 C dxz 115 1.255907 4 C dyz
Vector 255 Occ=0.000000D+00 E= 1.500348D+00
MO Center= -6.4D-01, -1.0D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.630655 7 C s 282 -13.880093 9 C s
157 -9.495199 6 C py 369 -9.261707 12 C s
39 7.412035 2 C s 186 -6.973019 7 C py
284 -6.032181 9 C py 371 6.020633 12 C py
128 -5.936181 5 C py 311 4.949351 10 C s
Vector 256 Occ=0.000000D+00 E= 1.507757D+00
MO Center= -8.7D-01, 2.0D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.214592 6 C s 370 -8.590452 12 C px
282 7.908078 9 C s 340 -6.322154 11 C s
371 -6.077070 12 C py 156 -4.790792 6 C px
342 -4.320085 11 C py 68 4.210336 3 C s
157 4.029236 6 C py 41 3.443491 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534981D+00
MO Center= -4.6D-01, 1.7D+00, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.023362 12 C px 156 18.074163 6 C px
184 -14.175419 7 C s 128 12.281790 5 C py
97 -11.875256 4 C s 41 -11.612293 2 C py
340 10.702177 11 C s 369 -9.504335 12 C s
68 9.276441 3 C s 315 -8.399960 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549090D+00
MO Center= -1.3D+00, -9.7D-01, -7.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.797625 6 C s 369 -28.677516 12 C s
39 16.568888 2 C s 370 -14.727966 12 C px
126 -12.793596 5 C s 101 12.297054 4 C s
68 -11.413363 3 C s 156 -11.463086 6 C px
97 11.273772 4 C s 315 -11.251944 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558159D+00
MO Center= -4.4D-01, 1.7D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.132064 6 C px 370 22.724181 12 C px
369 16.460043 12 C s 186 -13.322836 7 C py
342 12.249249 11 C py 126 -10.647286 5 C s
155 -9.831130 6 C s 311 8.694871 10 C s
371 8.288760 12 C py 97 7.223374 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567944D+00
MO Center= -9.0D-01, 5.0D-02, -5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.997630 6 C s 369 -40.360120 12 C s
184 -31.658435 7 C s 282 25.215666 9 C s
39 24.876802 2 C s 311 -24.060906 10 C s
340 23.966155 11 C s 126 -22.437411 5 C s
68 -21.866676 3 C s 97 19.407980 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653355D+00
MO Center= -9.9D-01, 7.9D-01, -5.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.420558 10 C s 282 -7.576150 9 C s
369 6.930893 12 C s 340 -5.876935 11 C s
131 4.658375 5 C px 186 -4.561741 7 C py
74 -4.457314 3 C py 341 -4.175593 11 C px
156 3.986635 6 C px 155 -3.852807 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655788D+00
MO Center= -4.9D-01, 2.4D-01, -4.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.248504 6 C dyz 200 -2.285448 7 C dxz
387 -2.150068 12 C dyz 265 1.977827 8 Br fxxz
142 1.728712 5 C dxz 144 1.500158 5 C dyz
298 1.471308 9 C dxz 356 -1.448919 11 C dxz
113 -1.271875 4 C dxz 327 1.225421 10 C dxz
Vector 263 Occ=0.000000D+00 E= 1.672125D+00
MO Center= -7.3D-01, 6.8D-01, -4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.284452 11 C s 369 -7.027567 12 C s
126 -5.785337 5 C s 97 5.637081 4 C s
155 5.243158 6 C s 311 -5.257022 10 C s
161 4.446657 6 C py 103 4.088885 4 C py
342 3.777820 11 C py 371 3.773072 12 C py
Vector 264 Occ=0.000000D+00 E= 1.680989D+00
MO Center= -1.3D+00, 4.4D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.702040 4 C s 340 7.328388 11 C s
39 6.111495 2 C s 370 5.634798 12 C px
155 -5.395707 6 C s 185 -4.970111 7 C px
126 -4.913013 5 C s 157 4.349455 6 C py
156 4.178304 6 C px 68 -4.039524 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712866D+00
MO Center= -5.1D-01, -2.6D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.359408 12 C s 39 -5.893032 2 C s
126 -5.500789 5 C s 157 3.555699 6 C py
185 -3.560112 7 C px 287 -3.473092 9 C px
315 -3.484483 10 C s 41 3.303849 2 C py
430 3.257703 17 H s 282 -2.905470 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718471D+00
MO Center= -1.1D+00, 1.5D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.244992 6 C dxz 385 2.821906 12 C dxz
202 -2.671632 7 C dyz 358 2.086933 11 C dyz
298 -1.597485 9 C dxz 327 -1.545390 10 C dxz
144 1.437423 5 C dyz 300 -1.318463 9 C dyz
329 1.181888 10 C dyz 267 -1.155861 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740122D+00
MO Center= -1.2D+00, 7.0D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.586519 6 C s 184 -7.843339 7 C s
311 -7.796068 10 C s 126 -7.056966 5 C s
340 6.648153 11 C s 369 -6.295284 12 C s
97 6.107783 4 C s 209 5.916183 8 Br s
68 -4.822422 3 C s 282 4.811862 9 C s
Vector 268 Occ=0.000000D+00 E= 1.759972D+00
MO Center= 1.5D-01, -1.1D-01, -1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.330294 5 C s 157 -9.268717 6 C py
186 -8.320127 7 C py 189 7.354196 7 C px
97 -6.928240 4 C s 39 -6.614476 2 C s
369 6.641396 12 C s 210 -6.070898 8 Br s
209 -5.951011 8 Br s 371 5.939968 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865485D+00
MO Center= -1.7D+00, 5.7D-01, -7.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.515933 12 C py 156 6.091494 6 C px
186 -5.895684 7 C py 68 5.853893 3 C s
40 -5.622178 2 C px 340 5.618940 11 C s
370 4.789653 12 C px 39 -4.533907 2 C s
369 4.464944 12 C s 157 -4.021464 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904713D+00
MO Center= -2.5D+00, 1.4D+00, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.493908 2 C dyz 385 -1.952754 12 C dxz
28 -1.719532 1 O dyz 84 1.621928 3 C dxz
171 -1.619679 6 C dxz 144 -1.512348 5 C dyz
113 1.329202 4 C dxz 387 1.181514 12 C dyz
86 1.099977 3 C dyz 173 -0.886603 6 C dyz
Vector 271 Occ=0.000000D+00 E= 1.916178D+00
MO Center= 2.4D-01, 1.3D+00, -6.0D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.629374 8 Br s 241 -8.313248 8 Br dxx
210 7.101913 8 Br s 208 -6.980602 8 Br s
126 6.426000 5 C s 246 -6.311027 8 Br dzz
244 -5.926627 8 Br dyy 157 -4.028107 6 C py
247 -3.917549 8 Br dxx 250 -3.653344 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930390D+00
MO Center= 4.2D-01, -5.6D-01, -1.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.150353 8 Br s 126 -11.043310 5 C s
68 -9.605162 3 C s 282 -9.513572 9 C s
155 9.155564 6 C s 97 8.948449 4 C s
371 -8.625304 12 C py 157 8.407034 6 C py
340 -8.088362 11 C s 39 8.034092 2 C s
Vector 273 Occ=0.000000D+00 E= 1.943028D+00
MO Center= -4.2D-01, -1.7D+00, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.293944 8 Br s 210 11.359484 8 Br s
241 -9.788616 8 Br dxx 208 -9.028032 8 Br s
282 8.310056 9 C s 244 -8.223514 8 Br dyy
246 -8.215407 8 Br dzz 189 -5.331020 7 C px
247 -4.954441 8 Br dxx 312 -4.969246 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970287D+00
MO Center= 7.8D-01, -1.4D-01, 2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.177097 8 Br s 210 15.352673 8 Br s
208 -13.967722 8 Br s 241 -13.916279 8 Br dxx
244 -12.977329 8 Br dyy 246 -12.409073 8 Br dzz
156 -9.432740 6 C px 282 8.618450 9 C s
252 -7.563936 8 Br dzz 340 7.553773 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990429D+00
MO Center= 2.2D+00, -8.2D-01, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -2.476477 8 Br dyz 239 2.436942 8 Br dyz
257 -2.358557 8 Br fxyz 267 1.703039 8 Br fxyz
251 1.099539 8 Br dyz 233 -0.704934 8 Br dyz
97 0.656591 4 C s 162 0.648743 6 C pz
126 -0.569638 5 C s 133 -0.561383 5 C pz
Vector 276 Occ=0.000000D+00 E= 1.991108D+00
MO Center= -2.7D-01, 1.8D+00, -1.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.185878 4 C s 126 -9.859946 5 C s
68 -9.576674 3 C s 157 7.263106 6 C py
39 6.171737 2 C s 69 -5.939719 3 C px
112 -5.621946 4 C dxy 371 -5.420177 12 C py
83 -5.032672 3 C dxy 127 4.950229 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014594D+00
MO Center= -1.8D+00, 9.4D-01, -7.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.535731 2 C dxz 26 1.815229 1 O dxz
257 -1.727009 8 Br fxyz 387 -1.435756 12 C dyz
267 1.275451 8 Br fxyz 86 1.183062 3 C dyz
311 -1.091125 10 C s 162 -1.022548 6 C pz
340 1.021900 11 C s 209 -0.936559 8 Br s
Vector 278 Occ=0.000000D+00 E= 2.016730D+00
MO Center= -8.8D-01, -1.5D+00, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.196886 10 C s 340 -11.262267 11 C s
209 11.146063 8 Br s 282 -9.382899 9 C s
184 6.579617 7 C s 369 6.420900 12 C s
157 5.491859 6 C py 283 5.444838 9 C px
185 -5.400731 7 C px 371 -5.423725 12 C py
Vector 279 Occ=0.000000D+00 E= 2.038251D+00
MO Center= 2.4D+00, -8.9D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.247400 8 Br fyyz 270 -2.151613 8 Br fyyz
262 -1.191199 8 Br fzzz 257 0.977569 8 Br fxyz
272 0.897111 8 Br fzzz 267 -0.619491 8 Br fxyz
255 0.493790 8 Br fxxz 265 -0.473356 8 Br fxxz
144 -0.391015 5 C dyz 385 -0.389686 12 C dxz
Vector 280 Occ=0.000000D+00 E= 2.065217D+00
MO Center= 2.7D-01, 6.9D-02, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.427762 8 Br s 210 4.463150 8 Br s
241 -3.726741 8 Br dxx 246 -3.681427 8 Br dzz
370 -3.691911 12 C px 340 -3.574942 11 C s
208 -3.488097 8 Br s 315 3.425773 10 C s
188 -3.174843 7 C s 244 -2.480379 8 Br dyy
Vector 281 Occ=0.000000D+00 E= 2.068575D+00
MO Center= 1.9D+00, -6.0D-01, 3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.146179 8 Br fxyz 267 -2.892954 8 Br fxyz
243 -1.632984 8 Br dxz 219 1.457939 8 Br pz
255 -1.391060 8 Br fxxz 237 1.336195 8 Br dxz
162 -1.071395 6 C pz 55 0.886782 2 C dxz
191 0.890691 7 C pz 245 -0.860319 8 Br dyz
Vector 282 Occ=0.000000D+00 E= 2.074879D+00
MO Center= 2.0D+00, -9.4D-01, 4.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.668406 8 Br pz 243 -2.621454 8 Br dxz
255 -2.242844 8 Br fxxz 257 -2.183224 8 Br fxyz
237 2.163516 8 Br dxz 216 1.530400 8 Br pz
270 -1.486341 8 Br fyyz 267 1.440974 8 Br fxyz
265 1.114715 8 Br fxxz 191 1.038003 7 C pz
Vector 283 Occ=0.000000D+00 E= 2.084090D+00
MO Center= 1.5D+00, -9.4D-01, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.920319 8 Br s 210 6.851426 8 Br s
244 -6.296433 8 Br dyy 208 -5.999772 8 Br s
282 5.891890 9 C s 184 -5.204246 7 C s
241 -5.043358 8 Br dxx 246 -4.911954 8 Br dzz
311 -4.876776 10 C s 340 4.316127 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107315D+00
MO Center= 7.6D-01, -3.1D-01, 8.2D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.900970 8 Br s 210 12.218856 8 Br s
369 -10.472532 12 C s 246 -9.723288 8 Br dzz
208 -9.542468 8 Br s 244 -8.497900 8 Br dyy
156 -8.241280 6 C px 241 -7.190088 8 Br dxx
370 -6.302757 12 C px 250 -5.587203 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.116016D+00
MO Center= 2.4D+00, -8.7D-01, 5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.911361 8 Br fxxz 265 -2.465195 8 Br fxxz
243 -1.657439 8 Br dxz 260 -1.417398 8 Br fyyz
249 1.349333 8 Br dxz 237 1.218156 8 Br dxz
219 1.154034 8 Br pz 376 -1.040993 12 C pz
262 -0.990982 8 Br fzzz 173 0.913033 6 C dyz
Vector 286 Occ=0.000000D+00 E= 2.125053D+00
MO Center= 1.4D+00, -7.1D-02, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.416513 7 C px 155 4.501248 6 C s
169 3.036110 6 C dxx 141 2.781333 5 C dxy
383 -2.775203 12 C dxx 209 2.649382 8 Br s
157 -2.557103 6 C py 186 -2.478125 7 C py
315 -2.410485 10 C s 184 -2.369262 7 C s
Vector 287 Occ=0.000000D+00 E= 2.146511D+00
MO Center= 9.6D-01, -4.4D-01, 6.2D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.092366 8 Br s 155 6.954574 6 C s
186 -6.752732 7 C py 184 -6.533730 7 C s
218 5.324035 8 Br py 157 -5.158645 6 C py
210 4.906902 8 Br s 156 3.490963 6 C px
283 -3.424483 9 C px 93 -3.359721 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180576D+00
MO Center= -5.2D-01, 1.4D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.548569 12 C dyy 97 -4.202344 4 C s
40 -3.957005 2 C px 68 3.953914 3 C s
282 -3.650905 9 C s 126 3.582856 5 C s
430 -3.298494 17 H s 297 -3.174824 9 C dxy
209 3.097379 8 Br s 315 -3.032489 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217794D+00
MO Center= 1.4D+00, -1.5D-01, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.345069 8 Br s 155 -9.053668 6 C s
186 7.535198 7 C py 340 6.524965 11 C s
282 6.118060 9 C s 218 -5.925750 8 Br py
210 5.585209 8 Br s 189 -5.186856 7 C px
156 -4.254507 6 C px 311 -3.576058 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249496D+00
MO Center= -7.9D-01, 6.4D-01, -4.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.440484 8 Br s 140 8.059317 5 C dxx
420 -7.131952 16 H s 122 6.423269 5 C s
114 -5.738847 4 C dyy 410 5.253672 15 H s
93 -5.022443 4 C s 210 4.706055 8 Br s
126 -4.451211 5 C s 172 -4.420639 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254972D+00
MO Center= 1.0D+00, -1.5D-01, 1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.778845 8 Br s 210 7.445242 8 Br s
155 -6.538437 6 C s 244 -5.030846 8 Br dyy
208 -4.943753 8 Br s 223 -4.768073 8 Br px
400 -4.789288 14 H s 246 -4.688501 8 Br dzz
268 4.259134 8 Br fxzz 241 -4.096155 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.295288D+00
MO Center= -4.2D-01, -1.8D-01, -3.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.583772 10 C dyy 440 -7.545531 18 H s
209 7.467565 8 Br s 307 7.160041 10 C s
354 -6.525473 11 C dxx 410 -5.601233 15 H s
450 5.545718 19 H s 336 -5.321287 11 C s
400 5.337030 14 H s 114 5.052083 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339279D+00
MO Center= 2.5D+00, -9.2D-01, 5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.590192 8 Br pz 216 15.230783 8 Br pz
222 -8.927226 8 Br pz 265 -8.666803 8 Br fxxz
270 -8.657854 8 Br fyyz 272 -8.658697 8 Br fzzz
255 -7.526586 8 Br fxxz 260 -7.491331 8 Br fyyz
262 -7.488076 8 Br fzzz 225 4.700030 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344930D+00
MO Center= -1.3D-01, -1.8D-01, -2.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.306866 8 Br s 210 10.457936 8 Br s
184 -8.809236 7 C s 223 -6.522714 8 Br px
450 -6.166243 19 H s 39 -6.124645 2 C s
217 -5.951816 8 Br px 354 5.909566 11 C dxx
189 -5.582015 7 C px 384 5.053612 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368221D+00
MO Center= -1.6D+00, 6.0D-01, -7.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.301985 1 O s 184 -7.022085 7 C s
390 -6.918758 13 H s 155 6.830720 6 C s
218 5.862630 8 Br py 140 5.233153 5 C dxx
420 -5.243965 16 H s 12 4.582721 1 O py
410 4.435775 15 H s 170 4.412769 6 C dxy
Vector 296 Occ=0.000000D+00 E= 2.407400D+00
MO Center= -2.0D-01, 2.2D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.005475 8 Br s 10 -7.069228 1 O s
184 -7.082026 7 C s 210 6.200144 8 Br s
218 5.908537 8 Br py 223 -5.067840 8 Br px
217 -4.175501 8 Br px 390 3.788655 13 H s
384 3.701050 12 C dxy 254 -3.591205 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438281D+00
MO Center= -2.2D+00, 7.7D-01, -9.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.496897 8 Br s 10 -10.410093 1 O s
39 -8.039160 2 C s 53 7.716040 2 C dxx
354 7.685549 11 C dxx 369 7.069120 12 C s
450 -6.952890 19 H s 440 6.877051 18 H s
68 6.826917 3 C s 311 6.263138 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484466D+00
MO Center= 1.0D-01, 4.7D-01, -1.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.218939 5 C s 97 -9.171342 4 C s
282 -7.975940 9 C s 140 -7.832404 5 C dxx
410 -7.576112 15 H s 209 7.381562 8 Br s
420 7.348058 16 H s 112 6.731397 4 C dxy
114 6.194635 4 C dyy 186 -5.782613 7 C py
Vector 299 Occ=0.000000D+00 E= 2.495955D+00
MO Center= 4.7D-01, -1.3D-01, -8.7D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.474979 8 Br s 210 8.921674 8 Br s
185 -7.901518 7 C px 246 -5.790921 8 Br dzz
244 -5.690133 8 Br dyy 184 -5.648327 7 C s
217 -5.593878 8 Br px 208 -5.328213 8 Br s
170 5.300206 6 C dxy 189 -5.030385 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541479D+00
MO Center= 1.1D+00, -4.8D-01, 9.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.879990 8 Br py 215 11.957197 8 Br py
264 -7.882291 8 Br fxxy 184 7.261430 7 C s
221 -7.096941 8 Br py 269 -7.082783 8 Br fyyy
271 -7.002408 8 Br fyzz 311 7.016480 10 C s
210 -6.685273 8 Br s 209 -6.641538 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562565D+00
MO Center= -1.5D+00, 9.9D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.710477 8 Br py 68 8.583558 3 C s
97 -8.341980 4 C s 215 7.272964 8 Br py
189 6.529756 7 C px 83 6.032255 3 C dxy
209 -5.934650 8 Br s 54 5.639432 2 C dxy
112 5.643088 4 C dxy 160 -5.639794 6 C px
Vector 302 Occ=0.000000D+00 E= 2.613165D+00
MO Center= -3.1D-01, 7.1D-02, -3.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.674317 8 Br s 217 9.358047 8 Br px
170 9.162980 6 C dxy 184 9.205692 7 C s
209 -8.984268 8 Br s 384 8.924122 12 C dxy
189 7.214027 7 C px 223 6.284130 8 Br px
214 5.412939 8 Br px 155 -5.385878 6 C s
Vector 303 Occ=0.000000D+00 E= 2.632187D+00
MO Center= -7.9D-01, 6.4D-01, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.396500 8 Br pz 216 1.382507 8 Br pz
265 -1.034543 8 Br fxxz 272 -0.903498 8 Br fzzz
270 -0.897562 8 Br fyyz 222 -0.856696 8 Br pz
225 0.718915 8 Br pz 255 -0.657927 8 Br fxxz
262 -0.644766 8 Br fzzz 154 0.637485 6 C pz
Vector 304 Occ=0.000000D+00 E= 2.649375D+00
MO Center= -8.2D-01, -1.7D-02, -5.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.602824 7 C pz 310 0.591631 10 C pz
219 0.565784 8 Br pz 281 0.556913 9 C pz
38 -0.542280 2 C pz 306 -0.521119 10 C pz
96 -0.506162 4 C pz 179 -0.507153 7 C pz
191 0.506274 7 C pz 339 0.501632 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778912D+00
MO Center= -1.8D+00, 8.5D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.929900 8 Br px 209 10.902022 8 Br s
214 6.840946 8 Br px 189 5.269334 7 C px
263 -4.259509 8 Br fxxx 210 -4.136825 8 Br s
266 -4.144900 8 Br fxyy 268 -4.154579 8 Br fxzz
220 -4.028566 8 Br px 39 3.961800 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791666D+00
MO Center= -1.7D+00, 4.0D-01, -8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.010726 12 C pz 67 0.923198 3 C pz
339 -0.865049 11 C pz 217 0.854872 8 Br px
209 0.826644 8 Br s 162 0.782473 6 C pz
63 -0.684377 3 C pz 335 0.647106 11 C pz
368 -0.607129 12 C pz 310 0.591266 10 C pz
Vector 307 Occ=0.000000D+00 E= 2.807505D+00
MO Center= -6.8D-01, -4.0D-01, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.940539 8 Br s 183 0.907126 7 C pz
310 -0.904411 10 C pz 217 0.865930 8 Br px
96 -0.765932 4 C pz 306 0.670934 10 C pz
179 -0.664106 7 C pz 339 -0.651470 11 C pz
298 -0.564585 9 C dxz 92 0.560553 4 C pz
Vector 308 Occ=0.000000D+00 E= 2.813966D+00
MO Center= 3.0D-01, -1.4D-03, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.342048 8 Br s 217 17.635358 8 Br px
214 10.101520 8 Br px 208 -6.686655 8 Br s
263 -6.532975 8 Br fxxx 282 6.355789 9 C s
241 -6.304340 8 Br dxx 268 -6.204447 8 Br fxzz
246 -6.011445 8 Br dzz 220 -5.920716 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.819048D+00
MO Center= -4.3D-01, 1.5D+00, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.001191 5 C pz 38 -0.836622 2 C pz
376 -0.783556 12 C pz 209 0.754079 8 Br s
96 0.745179 4 C pz 121 -0.747970 5 C pz
217 0.610090 8 Br px 34 0.600324 2 C pz
183 0.561461 7 C pz 92 -0.549664 4 C pz
Vector 310 Occ=0.000000D+00 E= 2.838393D+00
MO Center= -8.4D-01, -5.8D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.100276 9 C pz 162 -0.824556 6 C pz
277 -0.784572 9 C pz 376 0.773530 12 C pz
368 0.766329 12 C pz 267 0.660048 8 Br fxyz
202 0.573384 7 C dyz 364 -0.540943 12 C pz
154 -0.531868 6 C pz 96 0.519942 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841776D+00
MO Center= -7.9D-01, 7.5D-01, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.880642 5 C pz 67 -0.696124 3 C pz
310 0.686388 10 C pz 121 -0.626193 5 C pz
96 -0.582310 4 C pz 339 -0.555389 11 C pz
38 0.552311 2 C pz 63 0.502442 3 C pz
306 -0.490243 10 C pz 46 0.484589 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895314D+00
MO Center= -6.6D-01, 1.8D+00, -3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.863117 12 C s 156 6.249478 6 C px
370 5.682245 12 C px 217 -5.423753 8 Br px
40 -4.639798 2 C px 155 -4.516216 6 C s
410 4.209319 15 H s 10 -4.133752 1 O s
68 3.911482 3 C s 189 -3.293359 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917276D+00
MO Center= -1.0D+00, -1.1D+00, -6.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.033968 8 Br s 155 -8.633405 6 C s
185 -6.346483 7 C px 39 6.236968 2 C s
217 5.206583 8 Br px 440 -4.975773 18 H s
157 4.655691 6 C py 184 4.574007 7 C s
370 4.050354 12 C px 208 -3.915408 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925405D+00
MO Center= -8.9D-01, 3.0D-01, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.031101 6 C pz 154 0.981373 6 C pz
38 -0.786876 2 C pz 368 0.779925 12 C pz
150 -0.650650 6 C pz 183 -0.605010 7 C pz
202 -0.607701 7 C dyz 281 -0.585288 9 C pz
376 -0.584112 12 C pz 209 -0.565737 8 Br s
Vector 315 Occ=0.000000D+00 E= 3.026351D+00
MO Center= -7.2D-01, -5.1D-02, -5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.144923 8 Br s 217 5.081847 8 Br px
184 4.084824 7 C s 156 -3.419143 6 C px
369 -3.264347 12 C s 370 -3.249126 12 C px
214 2.929646 8 Br px 430 -2.844373 17 H s
186 2.625101 7 C py 283 2.605572 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042648D+00
MO Center= -7.9D-01, 5.7D-01, -4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.633660 9 C s 68 4.371428 3 C s
420 -4.126368 16 H s 157 3.725646 6 C py
127 3.653141 5 C px 340 -3.489569 11 C s
126 -3.452195 5 C s 341 -3.425589 11 C px
371 -3.408164 12 C py 450 -3.305556 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049396D+00
MO Center= -9.2D-01, 3.1D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.727128 8 Br fxyz 191 0.718331 7 C pz
162 -0.646852 6 C pz 51 0.627920 2 C dyz
323 0.613934 10 C dyz 379 0.596468 12 C dxz
165 -0.529754 6 C dxz 350 0.514372 11 C dxz
138 0.507302 5 C dyz 202 0.500875 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065494D+00
MO Center= -1.0D+00, -9.9D-01, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.280006 8 Br s 184 4.777460 7 C s
217 3.954269 8 Br px 282 -3.634774 9 C s
214 2.238239 8 Br px 283 2.229118 9 C px
185 -2.170392 7 C px 341 2.072250 11 C px
430 -2.052963 17 H s 315 1.944152 10 C s
Vector 319 Occ=0.000000D+00 E= 3.079700D+00
MO Center= -3.7D-01, 1.7D+00, -2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.312495 8 Br s 39 -5.488327 2 C s
370 -4.871690 12 C px 155 4.656275 6 C s
217 3.905035 8 Br px 218 -3.796166 8 Br py
184 3.680253 7 C s 127 3.619303 5 C px
156 -3.392415 6 C px 208 -2.614512 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.082654D+00
MO Center= -9.0D-01, 4.7D-01, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.147802 6 C pz 376 -1.067354 12 C pz
209 0.824712 8 Br s 39 -0.656377 2 C s
267 0.646788 8 Br fxyz 191 -0.639219 7 C pz
49 0.631182 2 C dxz 321 -0.556143 10 C dxz
370 -0.558032 12 C px 381 0.539705 12 C dyz
Vector 321 Occ=0.000000D+00 E= 3.135090D+00
MO Center= -7.7D-01, 1.0D+00, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.121865 6 C pz 368 -0.969763 12 C pz
162 0.894651 6 C pz 158 -0.880266 6 C pz
376 -0.860885 12 C pz 372 0.803191 12 C pz
96 0.758019 4 C pz 67 -0.734850 3 C pz
150 -0.703479 6 C pz 115 -0.648896 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152085D+00
MO Center= -8.2D-01, -2.6D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.962127 7 C pz 339 -0.898833 11 C pz
387 -0.794174 12 C dyz 310 0.786981 10 C pz
329 0.755504 10 C dyz 173 0.737485 6 C dyz
356 -0.727669 11 C dxz 300 -0.689611 9 C dyz
281 -0.683721 9 C pz 38 0.677883 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207082D+00
MO Center= -1.7D+00, 9.2D-01, -8.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.103434 1 O s 68 -3.444381 3 C s
39 3.392937 2 C s 14 -3.017620 1 O s
156 2.832890 6 C px 40 2.341927 2 C px
155 2.274769 6 C s 186 -2.168742 7 C py
27 -1.860959 1 O dyy 29 -1.793378 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.209840D+00
MO Center= -9.4D-01, 2.5D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.813889 10 C dyz 107 -0.672261 4 C dxz
78 0.633054 3 C dxz 138 -0.634299 5 C dyz
294 0.582423 9 C dyz 329 -0.519689 10 C dyz
51 -0.514038 2 C dyz 358 0.481870 11 C dyz
350 0.453327 11 C dxz 202 0.448332 7 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215749D+00
MO Center= -8.0D-01, 2.4D-02, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.840494 10 C dxz 292 0.790969 9 C dxz
109 0.663381 4 C dyz 352 -0.599732 11 C dyz
327 0.536609 10 C dxz 298 -0.533525 9 C dxz
80 0.506223 3 C dyz 196 -0.506771 7 C dyz
368 0.484863 12 C pz 57 0.394072 2 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226078D+00
MO Center= -1.0D+00, 1.5D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.468411 7 C s 155 -4.352451 6 C s
340 4.100171 11 C s 68 4.019314 3 C s
282 3.862933 9 C s 186 3.330036 7 C py
10 -2.337926 1 O s 209 -2.347033 8 Br s
440 -2.285522 18 H s 40 -2.271621 2 C px
Vector 327 Occ=0.000000D+00 E= 3.256333D+00
MO Center= -9.8D-01, -9.0D-02, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.671911 6 C s 157 -4.535269 6 C py
185 3.901023 7 C px 370 -3.777150 12 C px
186 -3.531571 7 C py 184 -3.481887 7 C s
209 -3.466509 8 Br s 39 -3.297306 2 C s
371 2.557128 12 C py 41 2.431574 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297576D+00
MO Center= -8.7D-01, 1.8D+00, -4.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.926210 5 C dxz 86 0.905817 3 C dyz
80 -0.844479 3 C dyz 49 0.801528 2 C dxz
115 -0.719458 4 C dyz 142 -0.664700 5 C dxz
51 0.652890 2 C dyz 109 0.605203 4 C dyz
57 -0.481523 2 C dyz 55 -0.456117 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307478D+00
MO Center= -1.3D+00, 7.0D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.933326 1 O s 369 -5.705389 12 C s
155 5.488912 6 C s 370 -5.156261 12 C px
68 -5.034854 3 C s 156 -4.843893 6 C px
40 3.534939 2 C px 217 -3.396594 8 Br px
184 3.263806 7 C s 210 2.112998 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314889D+00
MO Center= -1.0D+00, -9.4D-02, -6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.450739 7 C s 126 6.116764 5 C s
39 -5.933369 2 C s 156 -5.391770 6 C px
369 -4.322746 12 C s 370 -4.139239 12 C px
340 -3.919075 11 C s 68 3.051176 3 C s
97 -2.899547 4 C s 10 -2.819316 1 O s
Vector 331 Occ=0.000000D+00 E= 3.317923D+00
MO Center= -7.7D-01, -9.8D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.912630 9 C dyz 300 -0.894067 9 C dyz
350 -0.812548 11 C dxz 356 0.751218 11 C dxz
196 -0.703113 7 C dyz 202 0.631599 7 C dyz
327 -0.603130 10 C dxz 321 0.598218 10 C dxz
165 -0.508715 6 C dxz 194 -0.456280 7 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336101D+00
MO Center= -1.6D+00, 2.8D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.209480 1 O s 282 -3.385969 9 C s
40 3.320743 2 C px 340 -3.262974 11 C s
370 -3.162830 12 C px 410 -2.934426 15 H s
97 2.574396 4 C s 384 -2.567802 12 C dxy
170 -2.295623 6 C dxy 156 -1.932515 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356170D+00
MO Center= -1.0D+00, 7.9D-03, -6.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.811762 11 C dyz 196 -0.674158 7 C dyz
292 0.649669 9 C dxz 49 -0.609514 2 C dxz
381 -0.597252 12 C dyz 51 0.590291 2 C dyz
329 0.569477 10 C dyz 358 -0.570453 11 C dyz
107 -0.564599 4 C dxz 138 -0.518851 5 C dyz
Vector 334 Occ=0.000000D+00 E= 3.360191D+00
MO Center= -8.3D-01, 8.5D-01, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.895586 4 C s 369 -5.151236 12 C s
10 4.638045 1 O s 156 -4.614992 6 C px
155 4.505553 6 C s 370 -3.497016 12 C px
69 -3.127306 3 C px 209 -3.093996 8 Br s
400 -3.075120 14 H s 40 2.936588 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371582D+00
MO Center= -5.8D-01, 9.6D-01, -4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.880034 6 C dyz 78 0.834009 3 C dxz
138 0.765914 5 C dyz 144 -0.597145 5 C dyz
187 0.596498 7 C pz 84 -0.590002 3 C dxz
165 -0.538215 6 C dxz 194 -0.539313 7 C dxz
173 0.530185 6 C dyz 158 -0.522822 6 C pz
Vector 336 Occ=0.000000D+00 E= 3.378662D+00
MO Center= -8.2D-01, -1.0D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.612119 10 C s 155 -6.755337 6 C s
282 -6.211415 9 C s 430 -4.018548 17 H s
217 -3.987250 8 Br px 126 3.782397 5 C s
450 -3.674089 19 H s 283 3.345576 9 C px
369 3.342419 12 C s 185 -3.285791 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385267D+00
MO Center= -7.9D-01, 9.4D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.055314 6 C dxy 384 2.954535 12 C dxy
68 2.820396 3 C s 369 2.459043 12 C s
209 -2.434939 8 Br s 217 -2.311249 8 Br px
440 2.070648 18 H s 39 -1.975508 2 C s
103 -1.753239 4 C py 54 1.719858 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395527D+00
MO Center= -1.1D+00, 5.7D-01, -5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.362473 12 C s 155 5.827572 6 C s
68 -3.706162 3 C s 311 -3.627912 10 C s
282 -3.569412 9 C s 186 -3.345012 7 C py
39 3.250395 2 C s 97 -2.988350 4 C s
156 2.910680 6 C px 209 2.151174 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408737D+00
MO Center= -1.1D+00, 5.5D-01, -5.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.488216 12 C s 39 -4.852171 2 C s
340 -4.740497 11 C s 282 -3.854764 9 C s
155 3.431610 6 C s 40 -3.270175 2 C px
341 -3.232552 11 C px 97 -2.765970 4 C s
440 2.515813 18 H s 10 -2.374358 1 O s
Vector 340 Occ=0.000000D+00 E= 3.440723D+00
MO Center= -3.0D-01, 5.7D-01, -3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.419405 7 C s 282 -3.982747 9 C s
284 -2.810876 9 C py 39 -2.778499 2 C s
185 -2.708664 7 C px 370 -2.607522 12 C px
156 -2.567082 6 C px 209 2.409144 8 Br s
311 2.315930 10 C s 430 -2.323637 17 H s
Vector 341 Occ=0.000000D+00 E= 3.459788D+00
MO Center= -1.3D+00, 5.7D-01, -6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.876207 6 C pz 372 -0.794593 12 C pz
51 0.787382 2 C dyz 107 -0.773822 4 C dxz
55 0.766120 2 C dxz 352 -0.739941 11 C dyz
292 -0.734751 9 C dxz 49 -0.722929 2 C dxz
376 0.716852 12 C pz 162 -0.686323 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472752D+00
MO Center= -6.8D-01, -2.5D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.631904 10 C s 282 -6.104704 9 C s
217 4.664303 8 Br px 369 4.661308 12 C s
155 -4.365489 6 C s 340 -3.928302 11 C s
126 3.510484 5 C s 39 -3.277135 2 C s
313 2.801095 10 C py 214 2.597030 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492479D+00
MO Center= -4.7D-01, -2.8D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.765563 10 C dxz 294 0.759512 9 C dyz
187 0.753235 7 C pz 285 -0.709984 9 C pz
196 0.695799 7 C dyz 171 -0.681313 6 C dxz
300 -0.641038 9 C dyz 165 0.630329 6 C dxz
372 -0.613106 12 C pz 78 -0.572755 3 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497910D+00
MO Center= -8.5D-01, -1.0D-01, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.628187 3 C s 97 -5.865295 4 C s
340 5.667775 11 C s 40 -4.358255 2 C px
217 -4.153252 8 Br px 311 -3.972034 10 C s
39 -3.595233 2 C s 370 3.270026 12 C px
155 -3.223743 6 C s 70 -3.186713 3 C py
Vector 345 Occ=0.000000D+00 E= 3.510979D+00
MO Center= -6.3D-01, 4.7D-01, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.186622 11 C s 369 -6.812790 12 C s
311 -5.943462 10 C s 97 5.829180 4 C s
68 -5.592189 3 C s 126 -5.385053 5 C s
155 5.198418 6 C s 157 5.074149 6 C py
282 4.900083 9 C s 127 4.284583 5 C px
Vector 346 Occ=0.000000D+00 E= 3.530152D+00
MO Center= -1.3D+00, 6.7D-01, -6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.893273 5 C s 371 -5.839398 12 C py
97 -4.111623 4 C s 10 3.601507 1 O s
40 3.588074 2 C px 99 3.419330 4 C py
156 -3.430813 6 C px 282 3.131823 9 C s
284 3.040054 9 C py 185 3.012513 7 C px
Vector 347 Occ=0.000000D+00 E= 3.530570D+00
MO Center= -8.8D-01, 5.7D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.578319 5 C s 371 -1.319604 12 C py
97 -1.006231 4 C s 10 0.803913 1 O s
99 0.807169 4 C py 40 0.793650 2 C px
55 -0.796902 2 C dxz 49 0.748705 2 C dxz
156 -0.747942 6 C px 158 0.728017 6 C pz
Vector 348 Occ=0.000000D+00 E= 3.547798D+00
MO Center= -8.2D-01, 2.8D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.336833 10 C s 369 10.255197 12 C s
97 -9.744340 4 C s 68 9.670781 3 C s
155 -9.141469 6 C s 282 -9.048078 9 C s
340 -6.462281 11 C s 370 6.294278 12 C px
156 5.994879 6 C px 184 5.176416 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568646D+00
MO Center= -8.8D-01, 1.7D-01, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.985006 9 C dxz 84 0.902205 3 C dxz
113 0.863077 4 C dxz 292 0.850083 9 C dxz
327 -0.844500 10 C dxz 78 -0.756251 3 C dxz
381 0.751867 12 C dyz 107 -0.729228 4 C dxz
387 -0.726033 12 C dyz 321 0.685740 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580791D+00
MO Center= -8.7D-01, 1.1D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.387393 11 C s 97 -3.813262 4 C s
184 -3.654275 7 C s 311 -2.809573 10 C s
217 -2.673415 8 Br px 39 -2.577479 2 C s
127 -2.589177 5 C px 99 2.206448 4 C py
371 2.176801 12 C py 126 2.103377 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589262D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.019968 6 C dxz 57 0.968472 2 C dyz
165 -0.868387 6 C dxz 144 0.827502 5 C dyz
51 -0.759664 2 C dyz 86 0.721338 3 C dyz
55 0.717717 2 C dxz 138 -0.710791 5 C dyz
142 -0.687713 5 C dxz 49 -0.651787 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599331D+00
MO Center= -7.6D-01, 4.2D-01, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.155304 12 C dxz 162 1.013369 6 C pz
376 -0.933132 12 C pz 379 -0.914923 12 C dxz
171 0.775969 6 C dxz 115 -0.693668 4 C dyz
113 0.682671 4 C dxz 107 -0.676574 4 C dxz
109 0.669843 4 C dyz 329 -0.661784 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616635D+00
MO Center= -8.9D-01, -5.6D-01, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.057617 7 C dyz 162 0.968293 6 C pz
196 -0.930639 7 C dyz 358 0.874482 11 C dyz
356 -0.843424 11 C dxz 385 0.818718 12 C dxz
352 -0.812640 11 C dyz 379 -0.692327 12 C dxz
376 -0.687239 12 C pz 329 0.665273 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622626D+00
MO Center= -7.6D-01, 1.9D-01, -4.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.879092 3 C s 39 -6.101471 2 C s
282 -5.905479 9 C s 369 5.325788 12 C s
156 4.957971 6 C px 184 4.707416 7 C s
155 -4.465693 6 C s 370 4.043659 12 C px
185 -3.062574 7 C px 340 2.962413 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632539D+00
MO Center= -1.0D+00, -2.4D-02, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.421939 5 C s 184 -4.368157 7 C s
97 -4.058585 4 C s 282 3.387587 9 C s
369 2.600408 12 C s 189 -2.536854 7 C px
127 -2.181855 5 C px 342 -2.173726 11 C py
160 1.992634 6 C px 10 1.958089 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657883D+00
MO Center= -1.0D+00, -5.0D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.286761 11 C dxz 387 1.267556 12 C dyz
381 -0.960513 12 C dyz 142 0.819774 5 C dxz
343 0.797131 11 C pz 329 -0.781307 10 C dyz
372 -0.743333 12 C pz 327 -0.724057 10 C dxz
173 0.710720 6 C dyz 350 -0.704218 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.672246D+00
MO Center= -7.3D-01, 5.5D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.932496 6 C s 369 -8.596741 12 C s
311 -7.498968 10 C s 97 7.235031 4 C s
282 6.151066 9 C s 126 -4.883151 5 C s
340 4.814249 11 C s 68 -4.533334 3 C s
370 -4.172456 12 C px 184 -4.120555 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691317D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.592459 2 C dxz 86 1.317350 3 C dyz
115 -1.238236 4 C dyz 142 1.150162 5 C dxz
158 1.142093 6 C pz 200 1.079151 7 C dxz
387 -1.019809 12 C dyz 372 -0.991467 12 C pz
42 0.974023 2 C pz 71 -0.960782 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717732D+00
MO Center= -9.8D-01, 6.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.176680 9 C dyz 200 1.084375 7 C dxz
329 -0.989251 10 C dyz 86 -0.898388 3 C dyz
115 0.884897 4 C dyz 144 0.871929 5 C dyz
138 -0.739992 5 C dyz 57 -0.728790 2 C dyz
113 -0.726207 4 C dxz 194 -0.676315 7 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727692D+00
MO Center= -1.2D+00, 5.0D-01, -6.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.238019 11 C s 157 -10.867795 6 C py
369 -9.730365 12 C s 371 9.674347 12 C py
126 9.573919 5 C s 185 6.427141 7 C px
184 -6.141826 7 C s 156 -5.227581 6 C px
282 5.016785 9 C s 128 -4.169234 5 C py
Vector 361 Occ=0.000000D+00 E= 3.740282D+00
MO Center= -9.9D-01, 7.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.586301 5 C s 39 -11.536399 2 C s
157 -9.419820 6 C py 371 9.284120 12 C py
97 -8.756999 4 C s 68 8.441667 3 C s
340 7.544555 11 C s 40 -6.059445 2 C px
185 5.628603 7 C px 311 -5.461298 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750536D+00
MO Center= -5.4D-01, 1.3D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.993099 7 C s 39 8.100470 2 C s
282 -6.867252 9 C s 155 -6.585404 6 C s
68 -6.499657 3 C s 311 6.361808 10 C s
97 6.243420 4 C s 340 -6.033777 11 C s
370 3.909366 12 C px 371 -3.865679 12 C py
Vector 363 Occ=0.000000D+00 E= 3.775756D+00
MO Center= -1.3D+00, 4.6D-01, -7.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.186940 3 C s 39 6.966911 2 C s
126 -5.542461 5 C s 97 4.949866 4 C s
282 -4.444457 9 C s 184 4.335552 7 C s
155 3.749135 6 C s 369 -3.499670 12 C s
157 3.357786 6 C py 127 3.307572 5 C px
Vector 364 Occ=0.000000D+00 E= 3.777268D+00
MO Center= -1.8D+00, 8.0D-01, -7.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.460934 3 C s 39 4.247043 2 C s
126 -3.483898 5 C s 97 3.040973 4 C s
282 -2.666974 9 C s 184 2.598803 7 C s
155 2.470641 6 C s 369 -2.175286 12 C s
157 2.122653 6 C py 127 2.088327 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816656D+00
MO Center= -6.8D-01, -1.3D-01, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.480096 6 C dyz 387 -2.274032 12 C dyz
202 1.541982 7 C dyz 298 1.356455 9 C dxz
358 -1.220404 11 C dyz 327 1.190007 10 C dxz
142 1.174991 5 C dxz 55 1.112840 2 C dxz
171 -1.104723 6 C dxz 167 -1.085992 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834648D+00
MO Center= -9.6D-01, 1.5D+00, -5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.464266 7 C s 155 14.255806 6 C s
340 13.650176 11 C s 369 -13.260739 12 C s
311 -10.825546 10 C s 282 10.400015 9 C s
371 7.042652 12 C py 157 -6.643327 6 C py
341 5.396583 11 C px 185 4.438734 7 C px
Vector 367 Occ=0.000000D+00 E= 3.853219D+00
MO Center= -1.7D+00, 1.0D+00, -7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.231687 12 C dxz 171 2.024815 6 C dxz
57 -1.791779 2 C dyz 144 1.261266 5 C dyz
200 -0.995547 7 C dxz 173 0.974514 6 C dyz
379 -0.899775 12 C dxz 84 -0.893993 3 C dxz
356 -0.897204 11 C dxz 165 -0.842468 6 C dxz
Vector 368 Occ=0.000000D+00 E= 3.857129D+00
MO Center= -9.6D-01, -9.4D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.719823 6 C s 369 -13.267369 12 C s
39 9.735690 2 C s 126 -9.656780 5 C s
68 -8.063360 3 C s 97 7.821036 4 C s
184 -6.916203 7 C s 340 5.290085 11 C s
40 4.647758 2 C px 311 -4.482320 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879202D+00
MO Center= -6.5D-01, 2.8D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.451792 12 C s 155 -12.666235 6 C s
126 12.495418 5 C s 39 -12.356360 2 C s
68 11.453040 3 C s 97 -9.449102 4 C s
157 -9.101943 6 C py 127 -6.239412 5 C px
186 -4.478775 7 C py 156 4.351781 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909761D+00
MO Center= -8.6D-01, 7.6D-01, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.255550 12 C s 155 16.732919 6 C s
39 9.695995 2 C s 68 -9.123511 3 C s
184 -8.692747 7 C s 370 -6.448609 12 C px
112 6.413917 4 C dxy 40 6.196455 2 C px
97 6.053854 4 C s 156 -5.983747 6 C px
Vector 371 Occ=0.000000D+00 E= 3.933106D+00
MO Center= -9.5D-01, -5.6D-02, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.178643 7 C s 39 10.560745 2 C s
170 -9.291538 6 C dxy 282 -9.052393 9 C s
384 -8.992775 12 C dxy 311 7.687926 10 C s
326 7.663645 10 C dxy 155 -7.148885 6 C s
340 -7.113205 11 C s 97 6.722392 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954979D+00
MO Center= -1.1D+00, 2.3D+00, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.776280 14 H pz 408 -0.664053 14 H pz
415 0.647964 15 H pz 80 -0.553006 3 C dyz
86 0.548428 3 C dyz 418 -0.505414 15 H pz
109 -0.479076 4 C dyz 200 -0.443502 7 C dxz
173 0.364347 6 C dyz 84 -0.359597 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967617D+00
MO Center= -1.5D+00, -1.3D+00, -8.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832488 6 C pz 445 0.814495 18 H pz
376 -0.698369 12 C pz 448 -0.666822 18 H pz
191 -0.637011 7 C pz 323 0.594466 10 C dyz
329 -0.480770 10 C dyz 455 0.465899 19 H pz
387 -0.434639 12 C dyz 435 0.429178 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998480D+00
MO Center= -6.3D-01, 1.8D+00, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.699161 14 H pz 408 -0.660118 14 H pz
415 -0.621465 15 H pz 86 0.617427 3 C dyz
418 0.562774 15 H pz 435 -0.510156 17 H pz
115 -0.505571 4 C dyz 300 0.485437 9 C dyz
438 0.487452 17 H pz 80 -0.471788 3 C dyz
Vector 375 Occ=0.000000D+00 E= 4.000046D+00
MO Center= -8.0D-01, -8.5D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.755143 17 H pz 356 0.724158 11 C dxz
438 -0.677443 17 H pz 455 -0.622668 19 H pz
350 -0.597465 11 C dxz 458 0.579083 19 H pz
300 -0.558952 9 C dyz 387 0.528786 12 C dyz
294 0.520229 9 C dyz 173 -0.471713 6 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006682D+00
MO Center= -1.2D+00, 1.4D+00, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.030586 4 C s 68 5.994068 3 C s
112 5.124476 4 C dxy 410 -4.034294 15 H s
83 3.368930 3 C dxy 326 3.147315 10 C dxy
126 2.990374 5 C s 369 2.892851 12 C s
128 2.822344 5 C py 370 2.792745 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021357D+00
MO Center= -1.1D+00, -9.4D-01, -6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.675471 10 C dyz 445 -0.645774 18 H pz
448 0.641877 18 H pz 455 0.608471 19 H pz
356 -0.605209 11 C dxz 458 -0.580567 19 H pz
142 0.521677 5 C dxz 425 0.483228 16 H pz
323 -0.479467 10 C dyz 435 0.466377 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041616D+00
MO Center= 1.4D-01, 9.3D-01, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.066286 6 C pz 425 -0.908893 16 H pz
376 -0.877359 12 C pz 428 0.854463 16 H pz
142 -0.782950 5 C dxz 136 0.644125 5 C dxz
129 -0.583775 5 C pz 191 -0.556165 7 C pz
455 0.507886 19 H pz 158 0.484658 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042310D+00
MO Center= -2.4D+00, 1.3D+00, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.083264 2 C s 369 -5.378322 12 C s
97 3.895433 4 C s 365 2.964894 12 C s
282 -2.789402 9 C s 68 -2.397176 3 C s
311 2.385733 10 C s 386 2.381904 12 C dyy
430 -2.245591 17 H s 54 2.170862 2 C dxy
Vector 380 Occ=0.000000D+00 E= 4.045558D+00
MO Center= -9.4D-01, 6.6D-02, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.936618 6 C s 340 5.710858 11 C s
184 -5.485235 7 C s 369 -5.101751 12 C s
311 -4.574371 10 C s 140 3.821950 5 C dxx
126 -3.773840 5 C s 420 -3.431075 16 H s
39 3.405369 2 C s 97 3.254469 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065849D+00
MO Center= -8.5D-01, 3.6D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.965991 6 C s 369 -6.087414 12 C s
126 -4.881780 5 C s 97 3.730100 4 C s
140 3.505525 5 C dxx 420 -3.446576 16 H s
370 -3.243499 12 C px 311 -2.872104 10 C s
39 2.626817 2 C s 156 -2.615845 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100390D+00
MO Center= -5.8D-01, 4.5D-01, -4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.620145 5 C s 97 -7.239276 4 C s
39 -6.841177 2 C s 68 5.586241 3 C s
430 -4.482403 17 H s 122 -4.171863 5 C s
140 -4.105916 5 C dxx 157 -4.047735 6 C py
299 3.863927 9 C dyy 278 3.746420 9 C s
Vector 383 Occ=0.000000D+00 E= 4.122936D+00
MO Center= -8.6D-01, -1.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.920460 11 C s 311 -5.653104 10 C s
371 4.166552 12 C py 184 -3.900544 7 C s
354 -3.898362 11 C dxx 450 3.909726 19 H s
40 -3.558238 2 C px 170 3.115562 6 C dxy
336 -2.972456 11 C s 10 -2.945972 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139355D+00
MO Center= -1.1D+00, 4.0D-01, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.698262 9 C s 311 -11.734959 10 C s
369 -10.446878 12 C s 155 9.285729 6 C s
184 -8.701950 7 C s 68 -8.258617 3 C s
340 7.397370 11 C s 97 5.634678 4 C s
39 5.199816 2 C s 307 4.455404 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165256D+00
MO Center= -1.3D+00, 5.2D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.381168 11 C s 282 6.895470 9 C s
68 6.860040 3 C s 311 -6.616018 10 C s
126 5.503543 5 C s 184 -5.333335 7 C s
39 -4.931293 2 C s 369 -4.548025 12 C s
386 4.014756 12 C dyy 97 -3.959965 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201667D+00
MO Center= -6.9D-01, 4.8D-01, -4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.200591 4 C s 68 -5.451114 3 C s
93 -5.232559 4 C s 311 5.212923 10 C s
126 -4.055794 5 C s 307 -4.013354 10 C s
114 -3.392682 4 C dyy 111 -3.274405 4 C dxx
410 3.059804 15 H s 340 -2.947703 11 C s
Vector 387 Occ=0.000000D+00 E= 4.216654D+00
MO Center= -9.5D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.996330 10 C s 282 -5.609268 9 C s
340 -5.502944 11 C s 184 3.330350 7 C s
172 -3.311552 6 C dyy 157 2.990131 6 C py
297 2.731179 9 C dxy 83 -2.666127 3 C dxy
126 -2.608485 5 C s 326 2.610574 10 C dxy
Vector 388 Occ=0.000000D+00 E= 4.233037D+00
MO Center= -1.1D+00, 6.7D-03, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.403800 6 C s 68 -5.875401 3 C s
282 -5.785329 9 C s 126 -5.690075 5 C s
97 4.849050 4 C s 369 4.462246 12 C s
340 -3.830405 11 C s 170 -3.117956 6 C dxy
186 -2.988553 7 C py 420 2.924188 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261533D+00
MO Center= -8.1D-01, -2.4D-01, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.741999 7 C s 68 -5.897901 3 C s
282 -5.731809 9 C s 39 5.659076 2 C s
369 -4.676161 12 C s 354 3.744682 11 C dxx
40 3.521124 2 C px 450 -3.430136 19 H s
217 3.221957 8 Br px 140 3.196445 5 C dxx
Vector 390 Occ=0.000000D+00 E= 4.269824D+00
MO Center= -2.5D+00, 2.2D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.686316 10 C s 41 3.156585 2 C py
68 -2.826357 3 C s 315 -2.723541 10 C s
186 2.488923 7 C py 283 2.452935 9 C px
371 2.320655 12 C py 101 2.204702 4 C s
140 2.174094 5 C dxx 83 -1.979798 3 C dxy
Vector 391 Occ=0.000000D+00 E= 4.287870D+00
MO Center= -9.8D-01, 1.5D+00, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.708701 4 C s 369 -3.460815 12 C s
126 -3.154420 5 C s 184 3.014754 7 C s
450 -3.021506 19 H s 420 -2.841708 16 H s
155 -2.742934 6 C s 41 -2.716019 2 C py
122 2.683439 5 C s 127 2.679587 5 C px
Vector 392 Occ=0.000000D+00 E= 4.315200D+00
MO Center= -1.2D+00, 1.2D+00, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.678090 6 C s 369 -4.137038 12 C s
97 4.075087 4 C s 69 -3.874198 3 C px
283 -3.869717 9 C px 98 -3.628775 4 C px
311 -3.636049 10 C s 312 -3.345932 10 C px
186 -2.961794 7 C py 340 2.763878 11 C s
Vector 393 Occ=0.000000D+00 E= 4.354013D+00
MO Center= -3.3D-01, 8.4D-01, -3.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.373481 6 C s 128 5.845168 5 C py
369 5.405787 12 C s 98 -4.635692 4 C px
157 4.507310 6 C py 41 -4.243269 2 C py
69 -4.087860 3 C px 156 3.782735 6 C px
186 3.758098 7 C py 283 3.667048 9 C px
Vector 394 Occ=0.000000D+00 E= 4.367605D+00
MO Center= -1.1D+00, 8.6D-01, -5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.085535 5 C s 41 5.620798 2 C py
369 5.484572 12 C s 69 4.490056 3 C px
39 4.209309 2 C s 98 4.168051 4 C px
128 -3.967037 5 C py 68 -3.778770 3 C s
297 -3.497275 9 C dxy 155 -3.409520 6 C s
Vector 395 Occ=0.000000D+00 E= 4.387365D+00
MO Center= -7.1D-01, -3.9D-01, -5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.159343 6 C px 370 8.591499 12 C px
186 -7.195191 7 C py 342 7.212419 11 C py
312 -5.840036 10 C px 39 5.672435 2 C s
340 -5.578031 11 C s 283 -5.368777 9 C px
311 4.043228 10 C s 128 3.909893 5 C py
Vector 396 Occ=0.000000D+00 E= 4.408085D+00
MO Center= -1.9D+00, -3.9D-01, -9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.204074 12 C px 156 8.026325 6 C px
342 5.817897 11 C py 155 -5.394001 6 C s
126 4.664309 5 C s 371 4.589655 12 C py
186 -4.403096 7 C py 157 -4.120499 6 C py
312 -3.961665 10 C px 283 -3.220442 9 C px
Vector 397 Occ=0.000000D+00 E= 4.420059D+00
MO Center= -1.9D-01, 2.4D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.488086 12 C px 156 8.137990 6 C px
41 -5.565691 2 C py 128 5.395512 5 C py
218 4.650777 8 Br py 198 4.541877 7 C dxx
217 -3.937234 8 Br px 186 -3.732357 7 C py
98 -3.650457 4 C px 70 -2.952836 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452765D+00
MO Center= -3.4D-01, 6.0D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.549054 7 C s 218 5.580330 8 Br py
420 4.796333 16 H s 140 -4.746919 5 C dxx
39 -4.263125 2 C s 410 -4.142302 15 H s
450 -4.103130 19 H s 217 4.025763 8 Br px
354 3.893030 11 C dxx 180 -3.678276 7 C s
Vector 399 Occ=0.000000D+00 E= 4.463965D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.672229 8 Br pz 216 21.235676 8 Br pz
255 -14.240477 8 Br fxxz 260 -14.278260 8 Br fyyz
262 -14.292220 8 Br fzzz 265 -10.030396 8 Br fxxz
270 -9.993770 8 Br fyyz 272 -9.976055 8 Br fzzz
222 -9.248211 8 Br pz 225 4.001883 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587732D+00
MO Center= -3.8D-01, -4.6D-01, -4.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.410661 8 Br py 215 7.745166 8 Br py
340 6.892688 11 C s 384 6.428339 12 C dxy
184 -6.259268 7 C s 170 6.029883 6 C dxy
217 -5.825587 8 Br px 357 -5.655296 11 C dyy
307 5.327431 10 C s 336 -5.263202 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606175D+00
MO Center= 1.4D+00, -6.0D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.682299 8 Br py 215 18.658421 8 Br py
259 -12.296106 8 Br fyyy 261 -12.281420 8 Br fyzz
254 -12.177519 8 Br fxxy 271 -9.379700 8 Br fyzz
269 -9.322395 8 Br fyyy 264 -9.119461 8 Br fxxy
221 -8.438343 8 Br py 184 4.771042 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632457D+00
MO Center= -4.9D-01, 5.9D-01, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.483601 8 Br py 215 8.312463 8 Br py
126 7.232477 5 C s 97 -6.495234 4 C s
39 -5.702046 2 C s 259 -5.585976 8 Br fyyy
254 -5.526298 8 Br fxxy 261 -5.448202 8 Br fyzz
170 5.081912 6 C dxy 384 4.925646 12 C dxy
Vector 403 Occ=0.000000D+00 E= 4.640453D+00
MO Center= -5.3D-01, 1.3D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.216656 8 Br py 215 7.112052 8 Br py
39 5.778269 2 C s 169 -5.245688 6 C dxx
151 -5.038998 6 C s 155 5.033949 6 C s
383 4.873129 12 C dxx 254 -4.730471 8 Br fxxy
56 -4.694449 2 C dyy 261 -4.686662 8 Br fyzz
Vector 404 Occ=0.000000D+00 E= 4.706177D+00
MO Center= -5.6D-01, 1.0D+00, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.459902 6 C s 68 -6.040296 3 C s
384 -5.810582 12 C dxy 170 -5.290190 6 C dxy
97 5.153265 4 C s 56 -5.096023 2 C dyy
83 4.971357 3 C dxy 151 -4.879284 6 C s
143 4.464928 5 C dyy 383 4.348643 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.736104D+00
MO Center= -8.3D-01, 3.6D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.686910 5 C s 170 3.421915 6 C dxy
68 3.404758 3 C s 209 -2.878256 8 Br s
218 2.813450 8 Br py 56 2.346388 2 C dyy
64 -2.356622 3 C s 143 -2.286819 5 C dyy
155 -2.176278 6 C s 39 -2.138036 2 C s
Vector 406 Occ=0.000000D+00 E= 4.808028D+00
MO Center= 1.3D-01, -8.5D-01, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.517166 8 Br px 210 -9.987505 8 Br s
214 8.926365 8 Br px 282 8.618561 9 C s
369 -7.194848 12 C s 189 6.649246 7 C px
253 -6.174516 8 Br fxxx 258 -5.967850 8 Br fxzz
209 -5.812345 8 Br s 155 5.663428 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875545D+00
MO Center= -1.2D-01, 5.8D-01, -2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.760678 8 Br px 214 9.567451 8 Br px
210 -8.460839 8 Br s 253 -6.502064 8 Br fxxx
258 -6.227207 8 Br fxzz 256 -6.163827 8 Br fxyy
209 -5.116675 8 Br s 268 -5.004818 8 Br fxzz
189 4.968420 7 C px 266 -4.715738 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924231D+00
MO Center= -3.2D-01, -1.7D-01, -3.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.316114 8 Br px 210 -4.500617 8 Br s
214 3.369037 8 Br px 209 -3.101319 8 Br s
189 2.899176 7 C px 155 2.595560 6 C s
253 -2.568764 8 Br fxxx 258 -2.325561 8 Br fxzz
256 -2.206906 8 Br fxyy 184 -2.124208 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032706D+00
MO Center= -2.0D+00, 5.3D-01, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.398489 8 Br px 214 13.263296 8 Br px
258 -8.232126 8 Br fxzz 256 -8.178666 8 Br fxyy
253 -8.027797 8 Br fxxx 209 7.179336 8 Br s
266 -7.076421 8 Br fxyy 268 -7.073383 8 Br fxzz
263 -6.668719 8 Br fxxx 220 -6.271287 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.033249D+00
MO Center= -1.9D-01, -4.2D-01, -2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.359972 8 Br px 214 19.222284 8 Br px
258 -11.928063 8 Br fxzz 256 -11.851590 8 Br fxyy
253 -11.636706 8 Br fxxx 209 10.444709 8 Br s
266 -10.259021 8 Br fxyy 268 -10.258369 8 Br fxzz
263 -9.667509 8 Br fxxx 220 -9.090448 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110238D+00
MO Center= -8.0D-01, 2.1D+00, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.486825 8 Br px 214 4.060444 8 Br px
256 -2.620494 8 Br fxyy 189 2.560494 7 C px
258 -2.460151 8 Br fxzz 155 2.413580 6 C s
253 -2.420419 8 Br fxxx 112 2.380936 4 C dxy
210 -2.334501 8 Br s 370 -2.224273 12 C px
Vector 412 Occ=0.000000D+00 E= 5.142192D+00
MO Center= -7.6D-01, -6.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.043511 8 Br px 214 10.384251 8 Br px
209 10.205513 8 Br s 258 -6.350356 8 Br fxzz
256 -6.287951 8 Br fxyy 253 -6.039960 8 Br fxxx
266 -5.783623 8 Br fxyy 268 -5.683376 8 Br fxzz
263 -5.623111 8 Br fxxx 220 -5.007620 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214198D+00
MO Center= 1.5D-01, 1.7D+00, -9.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.930698 15 H s 140 -3.892155 5 C dxx
114 3.747238 4 C dyy 112 3.692612 4 C dxy
83 2.949619 3 C dxy 122 -2.859148 5 C s
93 2.673890 4 C s 420 2.512632 16 H s
157 2.488031 6 C py 369 -2.421850 12 C s
Vector 414 Occ=0.000000D+00 E= 5.225299D+00
MO Center= -1.1D+00, -4.4D-01, -6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.492041 10 C dyy 297 3.428274 9 C dxy
354 -3.429970 11 C dxx 217 3.315875 8 Br px
430 3.018111 17 H s 307 2.884406 10 C s
440 -2.530921 18 H s 450 2.493267 19 H s
157 2.233690 6 C py 326 2.194977 10 C dxy
Vector 415 Occ=0.000000D+00 E= 5.229351D+00
MO Center= -7.2D-01, -6.3D-01, -5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.760351 8 Br px 209 6.814623 8 Br s
214 6.420375 8 Br px 256 -3.812041 8 Br fxyy
258 -3.774856 8 Br fxzz 184 3.752033 7 C s
440 -3.709415 18 H s 326 3.562729 10 C dxy
253 -3.530833 8 Br fxxx 266 -3.469809 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318406D+00
MO Center= -8.3D-01, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.881039 12 C s 155 4.511785 6 C s
169 -4.187283 6 C dxx 383 4.127323 12 C dxx
152 3.097517 6 C px 54 -3.050277 2 C dxy
366 3.043965 12 C px 141 -2.940691 5 C dxy
172 2.924522 6 C dyy 282 2.890079 9 C s
Vector 417 Occ=0.000000D+00 E= 5.371238D+00
MO Center= -8.2D-01, 1.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.095134 6 C dxy 384 6.919463 12 C dxy
39 -4.983745 2 C s 126 4.339642 5 C s
184 -4.254574 7 C s 340 3.756745 11 C s
68 3.254166 3 C s 97 -3.102138 4 C s
182 2.810298 7 C py 338 -2.725784 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776711D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.345703 12 C py 369 4.689869 12 C s
39 -4.597235 2 C s 40 -4.500523 2 C px
340 4.361280 11 C s 68 3.777139 3 C s
384 3.371738 12 C dxy 155 -3.054955 6 C s
157 -2.966121 6 C py 170 2.622777 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.212114D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.167604 12 C px 155 -4.042229 6 C s
68 3.753364 3 C s 384 3.012465 12 C dxy
83 -2.919176 3 C dxy 56 2.698464 2 C dyy
369 2.600674 12 C s 156 2.586231 6 C px
41 -2.536969 2 C py 97 -2.263779 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880848D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.988411 1 O dyz 28 -1.216137 1 O dyz
57 0.545268 2 C dyz 84 0.285951 3 C dxz
398 0.258548 13 H pz 13 -0.246495 1 O pz
387 0.246705 12 C dyz 55 -0.200349 2 C dxz
86 0.161797 3 C dyz 385 -0.158502 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947185D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.001246 1 O dxz 26 -1.341430 1 O dxz
55 -0.784884 2 C dxz 13 -0.326336 1 O pz
385 0.308882 12 C dxz 387 0.302218 12 C dyz
86 -0.291725 3 C dyz 84 0.197487 3 C dxz
358 0.194360 11 C dyz 57 -0.170006 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279238D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.827969 1 O s 369 -3.262487 12 C s
54 2.791316 2 C dxy 12 2.356510 1 O py
390 -2.047471 13 H s 340 1.948655 11 C s
35 -1.842363 2 C s 386 1.837654 12 C dyy
365 1.639142 12 C s 155 1.483380 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400983D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.703222 1 O s 68 -4.498864 3 C s
155 4.035142 6 C s 40 3.838002 2 C px
369 -3.161361 12 C s 35 -2.729408 2 C s
39 2.427737 2 C s 64 2.364466 3 C s
97 2.360147 4 C s 370 -2.322683 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506644D+00
MO Center= -3.7D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.406620 3 C s 11 -2.556557 1 O px
40 -2.427322 2 C px 41 -2.228039 2 C py
390 -1.924886 13 H s 370 1.905090 12 C px
44 -1.871823 2 C px 53 1.821086 2 C dxx
155 -1.586144 6 C s 14 -1.569483 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569788D+00
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.665912 8 Br s 365 2.613231 12 C s
151 2.564341 6 C s 278 2.540728 9 C s
336 2.495849 11 C s 64 2.392848 3 C s
307 2.317474 10 C s 122 2.204394 5 C s
93 2.006670 4 C s 39 1.931259 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623919D+00
MO Center= -8.6D-01, 5.1D-01, -5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.425248 3 C s 278 -3.082148 9 C s
93 3.064433 4 C s 307 -2.822378 10 C s
39 2.458615 2 C s 97 2.213769 4 C s
122 2.174854 5 C s 336 -2.083978 11 C s
68 2.001777 3 C s 184 -2.006803 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678429D+00
MO Center= -8.1D-01, 3.4D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.139060 2 C s 151 -2.896647 6 C s
184 -2.885638 7 C s 180 -2.731734 7 C s
35 2.676726 2 C s 122 -2.651075 5 C s
336 2.511100 11 C s 365 2.131942 12 C s
340 1.995455 11 C s 126 -1.828103 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734832D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.043851 12 C s 151 3.720312 6 C s
369 2.517315 12 C s 93 -2.425593 4 C s
278 -2.381286 9 C s 307 -2.305717 10 C s
155 2.107423 6 C s 64 -1.955113 3 C s
311 -1.848101 10 C s 382 -1.809975 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751962D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.841367 7 C s 35 2.786971 2 C s
122 -2.794981 5 C s 336 -2.739120 11 C s
39 2.124911 2 C s 184 2.074165 7 C s
97 -2.008234 4 C s 278 2.011829 9 C s
64 1.904091 3 C s 311 -1.894972 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911440D+00
MO Center= -8.9D-01, 5.2D-01, -5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.455112 2 C s 126 3.974462 5 C s
340 -3.678823 11 C s 184 -3.620862 7 C s
68 -3.132046 3 C s 122 2.725924 5 C s
282 2.607909 9 C s 35 2.494411 2 C s
336 -2.503069 11 C s 180 -2.061639 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926466D+00
MO Center= -8.3D-01, 2.7D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.606548 10 C s 369 -5.255008 12 C s
155 5.101201 6 C s 101 3.999423 4 C s
311 3.912319 10 C s 97 -3.792913 4 C s
130 3.669434 5 C s 282 -3.483165 9 C s
68 3.213162 3 C s 72 -2.720998 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969269D+00
MO Center= -8.5D-01, 1.1D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.346629 7 C s 39 4.608703 2 C s
340 4.336226 11 C s 126 3.681151 5 C s
282 -3.362371 9 C s 68 -3.341870 3 C s
155 -3.225441 6 C s 369 -3.099832 12 C s
336 2.342761 11 C s 180 2.096233 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998609D+00
MO Center= -7.7D-01, 3.2D-01, -4.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.172654 4 C s 311 5.193128 10 C s
282 -4.915936 9 C s 68 -4.703469 3 C s
126 -3.088994 5 C s 340 -2.982656 11 C s
184 2.954298 7 C s 39 2.729300 2 C s
93 2.410334 4 C s 307 2.322493 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112408D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.073829 6 C s 369 -8.733319 12 C s
184 -6.557426 7 C s 126 -6.267996 5 C s
39 6.213181 2 C s 340 5.793013 11 C s
68 -5.630667 3 C s 97 5.474811 4 C s
311 -5.226986 10 C s 282 5.113839 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020242D+01
MO Center= 2.3D+00, -8.9D-01, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.434021 8 Br s 206 38.815704 8 Br s
209 33.615036 8 Br s 208 -20.116889 8 Br s
241 -18.046812 8 Br dxx 244 -17.196586 8 Br dyy
246 -17.110077 8 Br dzz 238 -13.465233 8 Br dyy
240 -13.501227 8 Br dzz 235 -13.005841 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781477D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.578214 1 O s 10 7.058955 1 O s
18 -3.331558 1 O dxx 23 -3.330134 1 O dzz
21 -3.307586 1 O dyy 39 2.990464 2 C s
14 -2.906030 1 O s 27 -2.845338 1 O dyy
24 -2.827566 1 O dxx 29 -2.835370 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454119D+01
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.192506 7 C s 311 2.898544 10 C s
39 2.677716 2 C s 336 2.594517 11 C s
278 2.408826 9 C s 122 2.269774 5 C s
64 2.177917 3 C s 307 2.021799 10 C s
369 2.025761 12 C s 97 1.955294 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528696D+01
MO Center= -8.1D-01, 5.0D-01, -4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.709427 4 C s 93 3.348263 4 C s
307 -3.066119 10 C s 311 -3.046143 10 C s
64 2.996415 3 C s 278 -2.870769 9 C s
89 -2.446828 4 C s 303 2.180641 10 C s
68 2.042093 3 C s 122 2.020872 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584703D+01
MO Center= -1.1D+00, 2.4D-01, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.445504 12 C s 282 5.369010 9 C s
39 -5.072175 2 C s 340 -4.232492 11 C s
315 4.026253 10 C s 97 3.992515 4 C s
278 2.879032 9 C s 101 -2.636978 4 C s
130 -2.647264 5 C s 155 -2.602001 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587864D+01
MO Center= -5.5D-01, 8.4D-01, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.716873 5 C s 155 5.547648 6 C s
68 5.455812 3 C s 184 -5.072793 7 C s
39 -3.520409 2 C s 311 3.494009 10 C s
122 -3.054502 5 C s 101 2.903882 4 C s
315 -2.903173 10 C s 118 2.745318 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596371D+01
MO Center= -9.1D-01, 2.4D-01, -5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.753236 9 C s 68 4.553031 3 C s
311 -4.569652 10 C s 97 -3.793462 4 C s
64 3.081700 3 C s 278 2.907444 9 C s
307 -2.914607 10 C s 93 -2.516882 4 C s
60 -2.446956 3 C s 274 -2.340231 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618236D+01
MO Center= -1.2D+00, -3.7D-02, -6.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.229152 11 C s 97 3.879244 4 C s
126 -3.890939 5 C s 336 3.894595 11 C s
311 -3.831538 10 C s 315 3.842423 10 C s
332 -2.914460 11 C s 101 -2.562403 4 C s
122 -2.527089 5 C s 184 2.495578 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628573D+01
MO Center= -1.0D+00, 5.5D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.606009 7 C s 39 4.349516 2 C s
151 -3.998855 6 C s 35 3.737904 2 C s
365 3.341920 12 C s 282 2.991752 9 C s
31 -2.646559 2 C s 147 2.410293 6 C s
315 2.328801 10 C s 361 -2.154542 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648034D+01
MO Center= -7.7D-01, 2.6D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.447801 12 C s 151 4.364126 6 C s
147 -2.754378 6 C s 361 -2.728235 12 C s
369 2.416480 12 C s 278 -2.265829 9 C s
169 -2.184685 6 C dxx 93 -2.051123 4 C s
155 2.060088 6 C s 383 -1.978320 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666331D+01
MO Center= -1.7D-01, -1.4D-01, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.812725 7 C s 371 3.772104 12 C py
157 -3.661080 6 C py 198 -3.520396 7 C dxx
176 -3.451191 7 C s 122 -3.406603 5 C s
184 3.259755 7 C s 170 2.990239 6 C dxy
336 -2.764400 11 C s 35 2.623217 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708585D+01
MO Center= -9.4D-01, 4.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.478861 2 C s 184 -5.347135 7 C s
369 -4.988122 12 C s 155 4.908052 6 C s
340 4.398916 11 C s 126 -3.689120 5 C s
282 3.430928 9 C s 35 3.299283 2 C s
68 -3.307075 3 C s 311 -3.274077 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777248D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.265093 1 O s 6 5.239804 1 O s
2 -4.393683 1 O s 39 3.347844 2 C s
14 -3.181868 1 O s 1 2.724619 1 O s
24 -2.654823 1 O dxx 27 -2.646847 1 O dyy
68 -2.654998 3 C s 29 -2.625156 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823206D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036378 8 Br s 229 -16.000800 8 Br dxx
232 -15.994993 8 Br dyy 234 -15.994741 8 Br dzz
205 15.446870 8 Br s 208 13.258444 8 Br s
207 5.781418 8 Br s 238 -4.162644 8 Br dyy
240 -4.164198 8 Br dzz 235 -4.125812 8 Br dxx
center of mass
--------------
x = 0.28907312 y = -0.08578526 z = -0.03726238
moments of inertia (a.u.)
------------------
1868.619968596192 1098.206917591161 -112.957034152220
1098.206917591161 3433.293017200019 28.959128400963
-112.957034152220 28.959128400963 5294.401444634001
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.797897 -0.496386 -0.496386 0.194876
1 0 1 0 0.603586 -1.203608 -1.203608 3.010802
1 0 0 1 -0.020227 2.545899 2.545899 -5.112024
2 2 0 0 -56.996578 -868.739497 -868.739497 1680.482417
2 1 1 0 -3.411130 258.628822 258.628822 -520.668773
2 1 0 1 0.251979 -27.589942 -27.589942 55.431864
2 0 2 0 -50.628716 -532.752598 -532.752598 1014.876481
2 0 1 1 -0.063959 6.589403 6.589403 -13.242766
2 0 0 2 -64.566934 -33.326777 -33.326777 2.086619
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000006 0.000028 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000026 -0.000013 0.000037
3 C -3.057908 5.124958 -0.128122 0.000006 0.000011 -0.000058
4 C -0.401004 5.214345 -0.033047 0.000005 0.000012 0.000018
5 C 1.010801 3.044430 0.005426 -0.000006 -0.000008 -0.000048
6 C -0.188702 0.652625 -0.048531 -0.000014 0.000028 0.000031
7 C 1.125313 -1.689989 -0.014922 0.000053 -0.000030 -0.000009
8 Br 4.747524 -1.745383 0.107281 -0.000010 -0.000009 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000032 0.000008 -0.000026
10 C -2.765578 -4.034848 -0.159280 0.000004 -0.000020 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000005 0.000043 -0.000037
12 C -2.891502 0.527048 -0.143131 -0.000011 -0.000028 0.000052
13 H -7.591548 4.282371 -0.281527 0.000014 -0.000018 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000006 -0.000012 0.000011
15 H 0.529364 7.032872 0.009440 -0.000001 -0.000019 0.000008
16 H 3.044645 3.139357 0.078430 -0.000004 0.000001 0.000024
17 H 0.960948 -5.704904 -0.038162 0.000007 0.000007 0.000025
18 H -3.714143 -5.843596 -0.199787 0.000001 0.000015 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000009 0.000001 0.000017
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.27 | 435.40 |
----------------------------------------
| WALL | 0.27 | 435.85 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -3034.88543489 -2.1D-07 0.00004 0.00001 0.00035 0.00171 22650.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36769 -0.00002
2 Stretch 1 13 0.96162 -0.00002
3 Stretch 2 3 1.37271 -0.00001
4 Stretch 2 12 1.42353 -0.00000
5 Stretch 3 4 1.40767 0.00000
6 Stretch 3 14 1.08315 -0.00001
7 Stretch 4 5 1.37007 -0.00000
8 Stretch 4 15 1.08118 -0.00002
9 Stretch 5 6 1.41622 -0.00001
10 Stretch 5 16 1.07813 -0.00000
11 Stretch 6 7 1.42147 0.00003
12 Stretch 6 12 1.43268 0.00000
13 Stretch 7 8 1.91811 -0.00001
14 Stretch 7 9 1.36997 -0.00001
15 Stretch 9 10 1.40849 -0.00001
16 Stretch 9 17 1.07959 -0.00000
17 Stretch 10 11 1.37024 0.00001
18 Stretch 10 18 1.08100 -0.00001
19 Stretch 11 12 1.41343 -0.00004
20 Stretch 11 19 1.07892 -0.00001
21 Bend 1 2 3 122.65329 -0.00001
22 Bend 1 2 12 116.27488 0.00001
23 Bend 2 1 13 109.46465 -0.00001
24 Bend 2 3 4 119.91336 -0.00000
25 Bend 2 3 14 120.01929 -0.00001
26 Bend 2 12 6 118.28217 0.00000
27 Bend 2 12 11 121.31404 -0.00001
28 Bend 3 2 12 121.07182 -0.00000
29 Bend 3 4 5 121.13184 0.00000
30 Bend 3 4 15 119.04296 0.00000
31 Bend 4 3 14 120.06734 0.00001
32 Bend 4 5 6 120.28651 0.00000
33 Bend 4 5 16 120.38693 -0.00000
34 Bend 5 4 15 119.82520 -0.00000
35 Bend 5 6 7 124.04879 0.00001
36 Bend 5 6 12 119.31427 -0.00000
37 Bend 6 5 16 119.32655 0.00000
38 Bend 6 7 8 120.17143 0.00002
39 Bend 6 7 9 122.26814 -0.00002
40 Bend 6 12 11 120.40379 0.00001
41 Bend 7 6 12 116.63694 -0.00000
42 Bend 7 9 10 119.90799 0.00000
43 Bend 7 9 17 120.00647 -0.00001
44 Bend 8 7 9 117.56043 0.00000
45 Bend 9 10 11 120.43940 0.00000
46 Bend 9 10 18 119.16611 0.00000
47 Bend 10 9 17 120.08553 0.00000
48 Bend 10 11 12 120.34371 0.00001
49 Bend 10 11 19 120.75688 -0.00000
50 Bend 11 10 18 120.39448 -0.00000
51 Bend 12 11 19 118.89940 -0.00000
52 Torsion 1 2 3 4 -179.97183 0.00000
53 Torsion 1 2 3 14 0.04940 0.00001
54 Torsion 1 2 12 6 179.91965 -0.00001
55 Torsion 1 2 12 11 -0.06095 -0.00000
56 Torsion 2 3 4 5 0.05836 0.00001
57 Torsion 2 3 4 15 -179.95813 0.00001
58 Torsion 2 12 6 5 0.05328 0.00000
59 Torsion 2 12 6 7 -179.94523 0.00001
60 Torsion 2 12 11 10 179.98381 -0.00000
61 Torsion 2 12 11 19 -0.04892 -0.00001
62 Torsion 3 2 1 13 -0.45614 -0.00003
63 Torsion 3 2 12 6 -0.03886 -0.00000
64 Torsion 3 2 12 11 179.98054 -0.00000
65 Torsion 3 4 5 6 -0.04311 -0.00001
66 Torsion 3 4 5 16 -179.99739 0.00000
67 Torsion 4 3 2 12 -0.01602 -0.00000
68 Torsion 4 5 6 7 179.98513 -0.00000
69 Torsion 4 5 6 12 -0.01327 0.00000
70 Torsion 5 4 3 14 -179.96288 0.00000
71 Torsion 5 6 7 8 -0.06102 -0.00001
72 Torsion 5 6 7 9 179.95308 -0.00000
73 Torsion 5 6 12 11 -179.96593 0.00000
74 Torsion 6 5 4 15 179.97351 -0.00001
75 Torsion 6 7 9 10 0.02165 0.00000
76 Torsion 6 7 9 17 -179.95554 0.00001
77 Torsion 6 12 11 10 0.00361 0.00000
78 Torsion 6 12 11 19 179.97089 -0.00000
79 Torsion 7 6 5 16 -0.06011 -0.00001
80 Torsion 7 6 12 11 0.03556 0.00000
81 Torsion 7 9 10 11 0.02034 0.00000
82 Torsion 7 9 10 18 -179.98958 0.00000
83 Torsion 8 7 6 12 179.93742 -0.00001
84 Torsion 8 7 9 10 -179.96460 0.00001
85 Torsion 8 7 9 17 0.05821 0.00001
86 Torsion 9 7 6 12 -0.04849 -0.00001
87 Torsion 9 10 11 12 -0.03248 -0.00001
88 Torsion 9 10 11 19 -179.99914 0.00000
89 Torsion 11 10 9 17 179.99751 -0.00000
90 Torsion 12 2 1 13 179.58607 -0.00002
91 Torsion 12 2 3 14 -179.99479 0.00000
92 Torsion 12 6 5 16 179.94149 -0.00001
93 Torsion 12 11 10 18 179.97756 -0.00000
94 Torsion 14 3 4 15 0.02063 0.00000
95 Torsion 15 4 5 16 0.01923 0.00000
96 Torsion 17 9 10 18 -0.01241 -0.00000
97 Torsion 18 10 11 19 0.01090 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -3034.88543489 -2.1D-07 0.00004 0.00001 0.00035 0.00171 22650.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36769 -0.00002
2 Stretch 1 13 0.96162 -0.00002
3 Stretch 2 3 1.37271 -0.00001
4 Stretch 2 12 1.42353 -0.00000
5 Stretch 3 4 1.40767 0.00000
6 Stretch 3 14 1.08315 -0.00001
7 Stretch 4 5 1.37007 -0.00000
8 Stretch 4 15 1.08118 -0.00002
9 Stretch 5 6 1.41622 -0.00001
10 Stretch 5 16 1.07813 -0.00000
11 Stretch 6 7 1.42147 0.00003
12 Stretch 6 12 1.43268 0.00000
13 Stretch 7 8 1.91811 -0.00001
14 Stretch 7 9 1.36997 -0.00001
15 Stretch 9 10 1.40849 -0.00001
16 Stretch 9 17 1.07959 -0.00000
17 Stretch 10 11 1.37024 0.00001
18 Stretch 10 18 1.08100 -0.00001
19 Stretch 11 12 1.41343 -0.00004
20 Stretch 11 19 1.07892 -0.00001
21 Bend 1 2 3 122.65329 -0.00001
22 Bend 1 2 12 116.27488 0.00001
23 Bend 2 1 13 109.46465 -0.00001
24 Bend 2 3 4 119.91336 -0.00000
25 Bend 2 3 14 120.01929 -0.00001
26 Bend 2 12 6 118.28217 0.00000
27 Bend 2 12 11 121.31404 -0.00001
28 Bend 3 2 12 121.07182 -0.00000
29 Bend 3 4 5 121.13184 0.00000
30 Bend 3 4 15 119.04296 0.00000
31 Bend 4 3 14 120.06734 0.00001
32 Bend 4 5 6 120.28651 0.00000
33 Bend 4 5 16 120.38693 -0.00000
34 Bend 5 4 15 119.82520 -0.00000
35 Bend 5 6 7 124.04879 0.00001
36 Bend 5 6 12 119.31427 -0.00000
37 Bend 6 5 16 119.32655 0.00000
38 Bend 6 7 8 120.17143 0.00002
39 Bend 6 7 9 122.26814 -0.00002
40 Bend 6 12 11 120.40379 0.00001
41 Bend 7 6 12 116.63694 -0.00000
42 Bend 7 9 10 119.90799 0.00000
43 Bend 7 9 17 120.00647 -0.00001
44 Bend 8 7 9 117.56043 0.00000
45 Bend 9 10 11 120.43940 0.00000
46 Bend 9 10 18 119.16611 0.00000
47 Bend 10 9 17 120.08553 0.00000
48 Bend 10 11 12 120.34371 0.00001
49 Bend 10 11 19 120.75688 -0.00000
50 Bend 11 10 18 120.39448 -0.00000
51 Bend 12 11 19 118.89940 -0.00000
52 Torsion 1 2 3 4 -179.97183 0.00000
53 Torsion 1 2 3 14 0.04940 0.00001
54 Torsion 1 2 12 6 179.91965 -0.00001
55 Torsion 1 2 12 11 -0.06095 -0.00000
56 Torsion 2 3 4 5 0.05836 0.00001
57 Torsion 2 3 4 15 -179.95813 0.00001
58 Torsion 2 12 6 5 0.05328 0.00000
59 Torsion 2 12 6 7 -179.94523 0.00001
60 Torsion 2 12 11 10 179.98381 -0.00000
61 Torsion 2 12 11 19 -0.04892 -0.00001
62 Torsion 3 2 1 13 -0.45614 -0.00003
63 Torsion 3 2 12 6 -0.03886 -0.00000
64 Torsion 3 2 12 11 179.98054 -0.00000
65 Torsion 3 4 5 6 -0.04311 -0.00001
66 Torsion 3 4 5 16 -179.99739 0.00000
67 Torsion 4 3 2 12 -0.01602 -0.00000
68 Torsion 4 5 6 7 179.98513 -0.00000
69 Torsion 4 5 6 12 -0.01327 0.00000
70 Torsion 5 4 3 14 -179.96288 0.00000
71 Torsion 5 6 7 8 -0.06102 -0.00001
72 Torsion 5 6 7 9 179.95308 -0.00000
73 Torsion 5 6 12 11 -179.96593 0.00000
74 Torsion 6 5 4 15 179.97351 -0.00001
75 Torsion 6 7 9 10 0.02165 0.00000
76 Torsion 6 7 9 17 -179.95554 0.00001
77 Torsion 6 12 11 10 0.00361 0.00000
78 Torsion 6 12 11 19 179.97089 -0.00000
79 Torsion 7 6 5 16 -0.06011 -0.00001
80 Torsion 7 6 12 11 0.03556 0.00000
81 Torsion 7 9 10 11 0.02034 0.00000
82 Torsion 7 9 10 18 -179.98958 0.00000
83 Torsion 8 7 6 12 179.93742 -0.00001
84 Torsion 8 7 9 10 -179.96460 0.00001
85 Torsion 8 7 9 17 0.05821 0.00001
86 Torsion 9 7 6 12 -0.04849 -0.00001
87 Torsion 9 10 11 12 -0.03248 -0.00001
88 Torsion 9 10 11 19 -179.99914 0.00000
89 Torsion 11 10 9 17 179.99751 -0.00000
90 Torsion 12 2 1 13 179.58607 -0.00002
91 Torsion 12 2 3 14 -179.99479 0.00000
92 Torsion 12 6 5 16 179.94149 -0.00001
93 Torsion 12 11 10 18 179.97756 -0.00000
94 Torsion 14 3 4 15 0.02063 0.00000
95 Torsion 15 4 5 16 0.01923 0.00000
96 Torsion 17 9 10 18 -0.01241 -0.00000
97 Torsion 18 10 11 19 0.01090 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.62402021 1.38860989 -0.14568618
2 C 6.0000 -2.26176324 1.49985491 -0.09608404
3 C 6.0000 -1.61817549 2.71201119 -0.06779921
4 C 6.0000 -0.21220245 2.75931286 -0.01748793
5 C 6.0000 0.53489270 1.61104308 0.00287153
6 C 6.0000 -0.09985669 0.34535410 -0.02568152
7 C 6.0000 0.59549008 -0.89430384 -0.00789652
8 Br 35.0000 2.51228175 -0.92361714 0.05677046
9 C 6.0000 -0.05629158 -2.09897435 -0.03577844
10 C 6.0000 -1.46348117 -2.13514988 -0.08428760
11 C 6.0000 -2.18753303 -0.97201016 -0.10428161
12 C 6.0000 -1.53011728 0.27890168 -0.07574174
13 H 1.0000 -4.01727432 2.26613337 -0.14897745
14 H 1.0000 -2.19183810 3.63063330 -0.08383951
15 H 1.0000 0.28012743 3.72163599 0.00499525
16 H 1.0000 1.61115700 1.66127640 0.04150317
17 H 1.0000 0.50851162 -3.01890538 -0.02019432
18 H 1.0000 -1.96543976 -3.09229803 -0.10572251
19 H 1.0000 -3.26559071 -0.99374438 -0.14140573
Atomic Mass
-----------
O 15.994910
C 12.000000
Br 79.916500
H 1.007825
Effective nuclear repulsion energy (a.u.) 902.8076363957
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1948757385 3.0108024844 -5.1120242975
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36769 -0.00477
2 Stretch 1 13 0.96162 -0.00927
3 Stretch 2 3 1.37271 -0.02083
4 Stretch 2 12 1.42353 0.01154
5 Stretch 3 4 1.40767 0.02018
6 Stretch 3 14 1.08315 -0.00225
7 Stretch 4 5 1.37007 -0.02696
8 Stretch 4 15 1.08118 -0.00605
9 Stretch 5 6 1.41622 -0.00177
10 Stretch 5 16 1.07813 -0.00917
11 Stretch 6 7 1.42147 0.00081
12 Stretch 6 12 1.43268 0.01514
13 Stretch 7 8 1.91811 0.01095
14 Stretch 7 9 1.36997 -0.02937
15 Stretch 9 10 1.40849 0.02080
16 Stretch 9 17 1.07959 -0.00760
17 Stretch 10 11 1.37024 -0.02298
18 Stretch 10 18 1.08100 -0.00579
19 Stretch 11 12 1.41343 0.00233
20 Stretch 11 19 1.07892 -0.00983
21 Bend 1 2 3 122.65329 3.56968
22 Bend 1 2 12 116.27488 -2.90710
23 Bend 2 1 13 109.46465 0.60666
24 Bend 2 3 4 119.91336 0.55075
25 Bend 2 3 14 120.01929 -1.37129
26 Bend 2 12 6 118.28217 -1.00308
27 Bend 2 12 11 121.31404 -0.11167
28 Bend 3 2 12 121.07182 -0.66247
29 Bend 3 4 5 121.13184 1.15105
30 Bend 3 4 15 119.04296 -1.17237
31 Bend 4 3 14 120.06734 0.82130
32 Bend 4 5 6 120.28651 -1.57513
33 Bend 4 5 16 120.38693 3.00572
34 Bend 5 4 15 119.82520 0.02133
35 Bend 5 6 7 124.04879 -0.11826
36 Bend 5 6 12 119.31427 1.55112
37 Bend 6 5 16 119.32655 -1.42789
38 Bend 6 7 8 120.17143 -2.27527
39 Bend 6 7 9 122.26814 0.84179
40 Bend 6 12 11 120.40379 1.11528
41 Bend 7 6 12 116.63694 -1.43218
42 Bend 7 9 10 119.90799 -0.09552
43 Bend 7 9 17 120.00647 -0.72911
44 Bend 8 7 9 117.56043 1.43424
45 Bend 9 10 11 120.43940 0.79794
46 Bend 9 10 18 119.16611 -1.19345
47 Bend 10 9 17 120.08553 0.82464
48 Bend 10 11 12 120.34371 -1.20955
49 Bend 10 11 19 120.75688 2.13313
50 Bend 11 10 18 120.39448 0.39564
51 Bend 12 11 19 118.89940 -0.92167
52 Torsion 1 2 3 4 -179.97183 0.30784
53 Torsion 1 2 3 14 0.04940 0.65071
54 Torsion 1 2 12 6 179.91965 -1.13528
55 Torsion 1 2 12 11 -0.06095 -1.38297
56 Torsion 2 3 4 5 0.05836 0.60671
57 Torsion 2 3 4 15 -179.95813 0.62819
58 Torsion 2 12 6 5 0.05328 1.02871
59 Torsion 2 12 6 7 -179.94523 0.74456
60 Torsion 2 12 11 10 179.98381 0.48930
61 Torsion 2 12 11 19 -0.04892 -0.05316
62 Torsion 3 2 1 13 -0.45614 1.58694
63 Torsion 3 2 12 6 -0.03886 -1.21948
64 Torsion 3 2 12 11 179.98054 -1.46718
65 Torsion 3 4 5 6 -0.04311 -0.77271
66 Torsion 3 4 5 16 -179.99739 -0.13205
67 Torsion 4 3 2 12 -0.01602 0.38923
68 Torsion 4 5 6 7 179.98513 0.24231
69 Torsion 4 5 6 12 -0.01327 -0.06070
70 Torsion 5 4 3 14 -179.96288 0.27080
71 Torsion 5 6 7 8 -0.06102 -2.14682
72 Torsion 5 6 7 9 179.95308 -1.80359
73 Torsion 5 6 12 11 -179.96593 1.27081
74 Torsion 6 5 4 15 179.97351 -0.79390
75 Torsion 6 7 9 10 0.02165 0.76282
76 Torsion 6 7 9 17 -179.95554 0.82543
77 Torsion 6 12 11 10 0.00361 0.24201
78 Torsion 6 12 11 19 179.97089 -0.30045
79 Torsion 7 6 5 16 -0.06011 -0.41766
80 Torsion 7 6 12 11 0.03556 0.98666
81 Torsion 7 9 10 11 0.02034 0.50535
82 Torsion 7 9 10 18 -179.98958 0.36143
83 Torsion 8 7 6 12 179.93742 -1.84291
84 Torsion 8 7 9 10 -179.96460 1.08592
85 Torsion 8 7 9 17 0.05821 1.14854
86 Torsion 9 7 6 12 -0.04849 -1.49968
87 Torsion 9 10 11 12 -0.03248 -1.01023
88 Torsion 9 10 11 19 -179.99914 -0.47307
89 Torsion 11 10 9 17 179.99751 0.44330
90 Torsion 12 2 1 13 179.58607 1.50682
91 Torsion 12 2 3 14 -179.99479 0.73210
92 Torsion 12 6 5 16 179.94149 -0.72068
93 Torsion 12 11 10 18 179.97756 -0.86668
94 Torsion 14 3 4 15 0.02063 0.29228
95 Torsion 15 4 5 16 0.01923 -0.15325
96 Torsion 17 9 10 18 -0.01241 0.29938
97 Torsion 18 10 11 19 0.01090 -0.32952
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.58456 | 1.36769
3 C | 2 C | 2.59404 | 1.37271
4 C | 3 C | 2.66011 | 1.40767
5 C | 4 C | 2.58906 | 1.37007
6 C | 5 C | 2.67628 | 1.41622
7 C | 6 C | 2.68619 | 1.42147
8 Br | 7 C | 3.62470 | 1.91811
9 C | 7 C | 2.58887 | 1.36997
10 C | 9 C | 2.66166 | 1.40849
11 C | 10 C | 2.58937 | 1.37024
12 C | 2 C | 2.69009 | 1.42353
12 C | 6 C | 2.70737 | 1.43268
12 C | 11 C | 2.67100 | 1.41343
13 H | 1 O | 1.81719 | 0.96162
14 H | 3 C | 2.04686 | 1.08315
15 H | 4 C | 2.04314 | 1.08118
16 H | 5 C | 2.03737 | 1.07813
17 H | 9 C | 2.04013 | 1.07959
18 H | 10 C | 2.04279 | 1.08100
19 H | 11 C | 2.03885 | 1.07892
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 13 H | 109.46
1 O | 2 C | 3 C | 122.65
1 O | 2 C | 12 C | 116.27
3 C | 2 C | 12 C | 121.07
2 C | 3 C | 4 C | 119.91
2 C | 3 C | 14 H | 120.02
4 C | 3 C | 14 H | 120.07
3 C | 4 C | 5 C | 121.13
3 C | 4 C | 15 H | 119.04
5 C | 4 C | 15 H | 119.83
4 C | 5 C | 6 C | 120.29
4 C | 5 C | 16 H | 120.39
6 C | 5 C | 16 H | 119.33
5 C | 6 C | 7 C | 124.05
5 C | 6 C | 12 C | 119.31
7 C | 6 C | 12 C | 116.64
6 C | 7 C | 8 Br | 120.17
6 C | 7 C | 9 C | 122.27
8 Br | 7 C | 9 C | 117.56
7 C | 9 C | 10 C | 119.91
7 C | 9 C | 17 H | 120.01
10 C | 9 C | 17 H | 120.09
9 C | 10 C | 11 C | 120.44
9 C | 10 C | 18 H | 119.17
11 C | 10 C | 18 H | 120.39
10 C | 11 C | 12 C | 120.34
10 C | 11 C | 19 H | 120.76
12 C | 11 C | 19 H | 118.90
2 C | 12 C | 6 C | 118.28
2 C | 12 C | 11 C | 121.31
6 C | 12 C | 11 C | 120.40
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Task times cpu: 22636.9s wall: 22650.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40575E-07
Largest S eigenvalue : 9.82304E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.90D-07 7.98D-07 1.84D-06 2.27D-06 3.30D-06 7.98D-06
8.38D-06 9.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 22651.9
Time prior to 1st pass: 22651.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244622
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3034.8854349063 -3.94D+03 1.26D-07 1.06D-08 22831.5
d= 0,ls=0.0,diis 2 -3034.8854349058 4.94D-10 8.44D-08 1.43D-08 23011.2
Total DFT energy = -3034.885434905786
One electron energy = -6000.268461307774
Coulomb energy = 2219.473227333960
Exchange-Corr. energy = -156.897837327652
Nuclear repulsion energy = 902.807636395680
Numeric. integr. density = 110.000011183900
Total iterative time = 359.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828847D+02
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.251646D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973491 8 Br s 206 -0.051406 8 Br s
209 -0.047516 8 Br s 229 0.026714 8 Br dxx
232 0.026674 8 Br dyy 234 0.026677 8 Br dzz
207 -0.025845 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.633374D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998981 8 Br px 212 -0.045365 8 Br py
213 0.033418 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.633030D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999572 8 Br pz 211 -0.033644 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.633013D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999212 8 Br py 211 0.045166 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917647D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552717 1 O s 2 0.463210 1 O s
10 0.040220 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025487D+01
MO Center= -2.3D+00, 1.5D+00, -9.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452607 2 C s
39 0.045931 2 C s 35 0.039293 2 C s
Vector 8 Occ=2.000000D+00 E=-1.023907D+01
MO Center= 6.0D-01, -8.9D-01, -7.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452531 7 C s
184 0.044242 7 C s 180 0.036515 7 C s
198 -0.029247 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.020703D+01
MO Center= -1.0D-01, 3.5D-01, -2.6D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564811 6 C s 147 0.452111 6 C s
151 0.043536 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020122D+01
MO Center= -1.5D+00, 2.8D-01, -7.6D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564736 12 C s 361 0.452045 12 C s
365 0.042930 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019325D+01
MO Center= -6.2D-02, -2.1D+00, -3.6D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564033 9 C s 274 0.451817 9 C s
282 0.041537 9 C s 278 0.039625 9 C s
302 0.035377 10 C s 303 0.028432 10 C s
Vector 12 Occ=2.000000D+00 E=-1.019030D+01
MO Center= -2.2D-01, 2.8D+00, -1.8D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562265 4 C s 89 0.450479 4 C s
59 0.054014 3 C s 97 0.047240 4 C s
60 0.043361 3 C s 93 0.036427 4 C s
Vector 13 Occ=2.000000D+00 E=-1.018920D+01
MO Center= -1.5D+00, -2.1D+00, -8.5D-02, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.555692 10 C s 303 0.445204 10 C s
331 0.096721 11 C s 332 0.077560 11 C s
311 0.050822 10 C s 307 0.036247 10 C s
273 -0.035209 9 C s 274 -0.028094 9 C s
Vector 14 Occ=2.000000D+00 E=-1.018760D+01
MO Center= -1.6D+00, 2.7D+00, -6.7D-02, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.562524 3 C s 60 0.450553 3 C s
88 -0.054061 4 C s 89 -0.043224 4 C s
68 0.041849 3 C s 64 0.040736 3 C s
155 0.027055 6 C s
Vector 15 Occ=2.000000D+00 E=-1.018719D+01
MO Center= -2.2D+00, -1.0D+00, -1.0D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.556705 11 C s 332 0.445846 11 C s
302 -0.096767 10 C s 303 -0.077431 10 C s
336 0.041025 11 C s 340 0.035471 11 C s
184 0.028237 7 C s
Vector 16 Occ=2.000000D+00 E=-1.017991D+01
MO Center= 5.3D-01, 1.6D+00, 2.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564857 5 C s 118 0.452345 5 C s
122 0.043171 5 C s 126 0.031182 5 C s
184 0.030246 7 C s 39 0.029621 2 C s
157 0.028628 6 C py
Vector 17 Occ=2.000000D+00 E=-8.701211D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943135 8 Br s 208 0.063572 8 Br s
209 -0.025645 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.530058D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.029216 8 Br px 217 0.108366 8 Br px
210 -0.053114 8 Br s 215 -0.044996 8 Br py
189 0.044487 7 C px 256 -0.038475 8 Br fxyy
258 -0.038556 8 Br fxzz 253 -0.036287 8 Br fxxx
216 0.034451 8 Br pz 223 0.034000 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.518921D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006922 8 Br pz 219 0.065287 8 Br pz
222 0.035999 8 Br pz 214 -0.033898 8 Br px
Vector 20 Occ=2.000000D+00 E=-6.518517D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013257 8 Br py 218 0.077392 8 Br py
214 0.044159 8 Br px 221 0.032174 8 Br py
259 -0.028185 8 Br fyyy 261 -0.028143 8 Br fyzz
254 -0.026705 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.645028D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.962117 8 Br dxx 234 -0.495062 8 Br dzz
232 -0.467492 8 Br dyy 230 -0.116247 8 Br dxy
231 0.097769 8 Br dxz 235 0.082814 8 Br dxx
240 -0.044973 8 Br dzz 238 -0.042619 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.641861D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.669231 8 Br dxz 237 0.144310 8 Br dxz
233 -0.072916 8 Br dyz 229 -0.056288 8 Br dxx
234 0.055956 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.641562D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.667855 8 Br dxy 236 0.144633 8 Br dxy
232 -0.070354 8 Br dyy 229 0.067515 8 Br dxx
233 0.055511 8 Br dyz
Vector 24 Occ=2.000000D+00 E=-2.632648D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.843516 8 Br dyy 234 -0.828712 8 Br dzz
230 0.073798 8 Br dxy 238 0.072123 8 Br dyy
240 -0.070697 8 Br dzz 231 0.055734 8 Br dxz
233 0.029654 8 Br dyz
Vector 25 Occ=2.000000D+00 E=-2.632646D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.672492 8 Br dyz 239 0.142689 8 Br dyz
231 0.071665 8 Br dxz 230 -0.057180 8 Br dxy
Vector 26 Occ=2.000000D+00 E=-1.082274D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.506263 1 O s 10 0.357713 1 O s
2 -0.172261 1 O s 35 0.138956 2 C s
39 0.126125 2 C s 1 -0.111637 1 O s
155 0.101572 6 C s 40 0.088252 2 C px
389 0.088428 13 H s 68 -0.083117 3 C s
Vector 27 Occ=2.000000D+00 E=-8.951471D-01
MO Center= -5.4D-01, -4.3D-02, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.236266 6 C s 365 0.205741 12 C s
180 0.199521 7 C s 278 0.154020 9 C s
336 0.141207 11 C s 122 0.133700 5 C s
307 0.130925 10 C s 207 0.114462 8 Br s
35 0.103397 2 C s 93 0.103695 4 C s
Vector 28 Occ=2.000000D+00 E=-8.438646D-01
MO Center= -4.9D-01, 6.3D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.210000 4 C s 64 0.208223 3 C s
278 -0.183484 9 C s 180 -0.177298 7 C s
207 -0.171480 8 Br s 35 0.164371 2 C s
122 0.146632 5 C s 307 -0.134195 10 C s
209 -0.122706 8 Br s 68 0.087739 3 C s
Vector 29 Occ=2.000000D+00 E=-8.141987D-01
MO Center= 1.0D-01, -6.4D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.360072 8 Br s 209 0.259380 8 Br s
336 -0.229259 11 C s 307 -0.176225 10 C s
365 -0.161242 12 C s 180 0.148449 7 C s
208 0.135106 8 Br s 122 0.125356 5 C s
340 -0.086018 11 C s 332 0.085135 11 C s
Vector 30 Occ=2.000000D+00 E=-7.625275D-01
MO Center= -8.4D-01, 1.9D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.227355 12 C s 278 -0.221959 9 C s
93 -0.205492 4 C s 307 -0.202557 10 C s
64 -0.180325 3 C s 151 0.159100 6 C s
207 0.106430 8 Br s 282 -0.085374 9 C s
361 -0.084377 12 C s 274 0.082764 9 C s
Vector 31 Occ=2.000000D+00 E=-7.601772D-01
MO Center= -1.4D-01, 7.7D-01, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.320625 8 Br s 35 0.225033 2 C s
122 -0.220271 5 C s 209 0.220052 8 Br s
151 -0.212474 6 C s 64 0.176502 3 C s
208 0.126105 8 Br s 6 -0.104180 1 O s
126 -0.085071 5 C s 118 0.081486 5 C s
Vector 32 Occ=2.000000D+00 E=-7.223164D-01
MO Center= -3.9D-01, -2.1D-01, -3.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.265579 8 Br s 336 0.232021 11 C s
209 0.190022 8 Br s 180 -0.178206 7 C s
278 -0.168485 9 C s 122 0.157215 5 C s
35 -0.145876 2 C s 93 0.138689 4 C s
307 0.130734 10 C s 208 0.104774 8 Br s
Vector 33 Occ=2.000000D+00 E=-6.527863D-01
MO Center= -1.3D+00, 7.6D-01, -6.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.211454 3 C s 278 -0.187412 9 C s
122 -0.157858 5 C s 35 -0.146694 2 C s
68 0.125699 3 C s 151 0.119364 6 C s
7 -0.113682 1 O px 37 0.111387 2 C py
336 0.108881 11 C s 8 0.094730 1 O py
Vector 34 Occ=2.000000D+00 E=-6.359478D-01
MO Center= -8.3D-01, 3.5D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233178 4 C s 307 -0.230772 10 C s
35 -0.122094 2 C s 180 0.116909 7 C s
151 -0.114429 6 C s 365 0.113865 12 C s
122 -0.108606 5 C s 338 0.096815 11 C py
124 0.095091 5 C py 336 0.091454 11 C s
Vector 35 Occ=2.000000D+00 E=-6.060844D-01
MO Center= -1.4D+00, 3.7D-01, -7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.184075 7 C s 365 -0.182531 12 C s
7 0.170967 1 O px 207 -0.137406 8 Br s
152 0.134828 6 C px 336 0.132297 11 C s
11 0.127794 1 O px 3 0.117052 1 O px
36 -0.110263 2 C px 278 -0.097077 9 C s
Vector 36 Occ=2.000000D+00 E=-5.593697D-01
MO Center= -1.2D+00, 5.3D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.162825 11 C s 122 0.148481 5 C s
307 -0.137146 10 C s 93 -0.127475 4 C s
7 -0.120523 1 O px 8 0.110517 1 O py
182 -0.109479 7 C py 151 -0.107234 6 C s
279 0.105078 9 C px 390 0.093506 13 H s
Vector 37 Occ=2.000000D+00 E=-5.262454D-01
MO Center= -1.1D+00, 1.9D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123018 11 C px 65 0.117230 3 C px
367 0.114187 12 C py 450 0.101776 19 H s
94 -0.101054 4 C px 308 -0.098432 10 C px
180 0.097521 7 C s 207 -0.089874 8 Br s
420 -0.089912 16 H s 333 -0.089164 11 C px
Vector 38 Occ=2.000000D+00 E=-5.200702D-01
MO Center= -9.3D-01, 5.7D-01, -5.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.153640 3 C py 280 -0.135610 9 C py
400 0.133891 14 H s 35 -0.127767 2 C s
124 -0.120972 5 C py 180 -0.119421 7 C s
430 0.111196 17 H s 62 0.110273 3 C py
338 0.110538 11 C py 64 0.107772 3 C s
Vector 39 Occ=2.000000D+00 E=-4.924893D-01
MO Center= -7.6D-01, 7.1D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.140285 5 C px 7 -0.119062 1 O px
36 0.112915 2 C px 153 -0.113109 6 C py
309 -0.106059 10 C py 95 0.101027 4 C py
119 0.100848 5 C px 182 0.101222 7 C py
420 0.098489 16 H s 366 -0.096774 12 C px
Vector 40 Occ=2.000000D+00 E=-4.689104D-01
MO Center= -1.1D+00, 1.1D-01, -6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.140070 9 C px 308 -0.134911 10 C px
366 0.132955 12 C px 94 0.125807 4 C px
152 -0.125409 6 C px 65 -0.105284 3 C px
7 0.104235 1 O px 275 0.097953 9 C px
304 -0.093897 10 C px 430 0.094118 17 H s
Vector 41 Occ=2.000000D+00 E=-4.484496D-01
MO Center= -9.8D-01, 3.6D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156189 7 C py 66 -0.139522 3 C py
280 -0.139052 9 C py 367 -0.121393 12 C py
37 0.116317 2 C py 338 0.113107 11 C py
178 0.111629 7 C py 400 -0.110006 14 H s
62 -0.098852 3 C py 276 -0.098476 9 C py
Vector 42 Occ=2.000000D+00 E=-4.360821D-01
MO Center= -2.1D+00, 1.1D+00, -9.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.239898 1 O pz 13 0.209512 1 O pz
38 0.195166 2 C pz 5 0.163980 1 O pz
368 0.135986 12 C pz 34 0.126799 2 C pz
42 0.107858 2 C pz 67 0.101733 3 C pz
154 0.100841 6 C pz 364 0.086073 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.284111D-01
MO Center= -5.5D-01, -5.0D-01, -4.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.191777 11 C px 181 0.174929 7 C px
220 -0.172478 8 Br px 217 -0.157267 8 Br px
450 -0.137106 19 H s 333 0.133260 11 C px
177 0.116004 7 C px 449 -0.115280 19 H s
184 0.106210 7 C s 207 -0.104683 8 Br s
Vector 44 Occ=2.000000D+00 E=-4.218782D-01
MO Center= -8.9D-01, 8.1D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196248 4 C py 309 0.160260 10 C py
124 -0.154838 5 C py 91 0.138352 4 C py
410 0.121562 15 H s 99 0.118808 4 C py
305 0.112435 10 C py 120 -0.110946 5 C py
338 -0.107147 11 C py 409 0.107324 15 H s
Vector 45 Occ=2.000000D+00 E=-4.066421D-01
MO Center= -1.3D+00, 3.3D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181538 1 O py 10 -0.161477 1 O s
12 0.143753 1 O py 123 -0.140964 5 C px
4 0.127541 1 O py 6 -0.124078 1 O s
280 0.120357 9 C py 430 -0.113056 17 H s
420 -0.100503 16 H s 119 -0.099467 5 C px
Vector 46 Occ=2.000000D+00 E=-3.928071D-01
MO Center= -9.7D-01, -1.1D-01, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220051 1 O pz 13 0.194221 1 O pz
183 -0.175822 7 C pz 5 0.150360 1 O pz
154 -0.142577 6 C pz 281 -0.132698 9 C pz
179 -0.112604 7 C pz 187 -0.112076 7 C pz
219 -0.101922 8 Br pz 310 -0.098433 10 C pz
Vector 47 Occ=2.000000D+00 E=-3.876765D-01
MO Center= -7.9D-01, 7.4D-01, -4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.171985 4 C px 65 0.166016 3 C px
8 0.142766 1 O py 12 0.119289 1 O py
90 -0.119275 4 C px 61 0.117454 3 C px
123 0.114720 5 C px 220 0.113895 8 Br px
181 -0.108391 7 C px 7 0.106737 1 O px
Vector 48 Occ=2.000000D+00 E=-3.596587D-01
MO Center= -7.9D-01, 3.0D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167196 2 C py 41 0.126802 2 C py
153 0.124821 6 C py 182 -0.123149 7 C py
338 0.123348 11 C py 367 -0.121282 12 C py
95 0.119476 4 C py 33 0.115865 2 C py
66 -0.113264 3 C py 124 -0.113013 5 C py
Vector 49 Occ=2.000000D+00 E=-3.510004D-01
MO Center= -5.5D-01, -1.6D-02, -4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150260 6 C px 366 -0.137270 12 C px
220 0.136250 8 Br px 337 0.126086 11 C px
217 0.122873 8 Br px 279 0.107520 9 C px
148 0.106481 6 C px 308 -0.104799 10 C px
450 -0.102735 19 H s 362 -0.096520 12 C px
Vector 50 Occ=2.000000D+00 E=-3.392377D-01
MO Center= -7.5D-01, 1.1D+00, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.192112 4 C pz 9 -0.167179 1 O pz
125 0.163148 5 C pz 13 -0.153801 1 O pz
67 0.141329 3 C pz 100 0.140033 4 C pz
92 0.124860 4 C pz 129 0.116379 5 C pz
281 -0.115381 9 C pz 5 -0.114634 1 O pz
Vector 51 Occ=2.000000D+00 E=-3.215649D-01
MO Center= 3.0D-01, -8.1D-01, -1.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297088 8 Br pz 222 0.228257 8 Br pz
339 -0.172599 11 C pz 225 0.167731 8 Br pz
310 -0.137764 10 C pz 343 -0.128538 11 C pz
368 -0.121506 12 C pz 335 -0.113150 11 C pz
314 -0.104440 10 C pz 183 0.103604 7 C pz
Vector 52 Occ=2.000000D+00 E=-2.927453D-01
MO Center= 2.3D+00, -8.7D-01, 5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.417203 8 Br py 221 0.342494 8 Br py
224 0.269812 8 Br py 215 -0.094966 8 Br py
186 -0.076263 7 C py 199 0.061103 7 C dxy
264 0.060538 8 Br fxxy 279 0.058677 9 C px
123 -0.058332 5 C px 269 0.058291 8 Br fyyy
Vector 53 Occ=2.000000D+00 E=-2.662333D-01
MO Center= -5.3D-02, 2.8D-01, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.256469 8 Br pz 222 0.196036 8 Br pz
225 0.177111 8 Br pz 154 -0.172465 6 C pz
67 0.150686 3 C pz 9 -0.143239 1 O pz
13 -0.136029 1 O pz 158 -0.128851 6 C pz
71 0.124647 3 C pz 183 -0.115147 7 C pz
Vector 54 Occ=2.000000D+00 E=-2.639804D-01
MO Center= -7.0D-01, -2.3D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.208867 12 C pz 281 0.192753 9 C pz
372 -0.163224 12 C pz 285 0.161115 9 C pz
96 0.149262 4 C pz 310 0.137118 10 C pz
364 -0.136371 12 C pz 154 -0.127230 6 C pz
277 0.127447 9 C pz 100 0.122098 4 C pz
Vector 55 Occ=2.000000D+00 E=-2.199103D-01
MO Center= -8.0D-01, 5.7D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.180585 5 C pz 129 0.166761 5 C pz
38 -0.163739 2 C pz 183 -0.153632 7 C pz
42 -0.149952 2 C pz 339 0.140986 11 C pz
13 0.139197 1 O pz 9 0.137468 1 O pz
67 -0.133398 3 C pz 71 -0.129169 3 C pz
Vector 56 Occ=0.000000D+00 E=-5.741539D-02
MO Center= -8.1D-01, 3.9D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.339970 7 C pz 347 0.310688 11 C pz
187 0.262415 7 C pz 343 0.246793 11 C pz
42 -0.243469 2 C pz 289 -0.209502 9 C pz
183 0.202491 7 C pz 129 -0.193738 5 C pz
339 0.188277 11 C pz 133 -0.186626 5 C pz
Vector 57 Occ=0.000000D+00 E=-3.468221D-02
MO Center= -8.2D-01, 3.3D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.418929 12 C pz 162 -0.379398 6 C pz
104 0.355411 4 C pz 75 -0.345332 3 C pz
318 -0.317905 10 C pz 289 0.295888 9 C pz
100 0.255597 4 C pz 314 -0.252693 10 C pz
158 -0.249278 6 C pz 372 0.243684 12 C pz
Vector 58 Occ=0.000000D+00 E=-2.002665D-02
MO Center= -2.8D+00, 2.0D+00, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 1.673192 14 H s 74 -1.122341 3 C py
392 1.003198 13 H s 452 0.767342 19 H s
44 0.733159 2 C px 159 -0.701563 6 C s
160 0.703442 6 C px 374 -0.622492 12 C px
344 -0.605423 11 C s 43 -0.576478 2 C s
Vector 59 Occ=0.000000D+00 E=-1.377047D-02
MO Center= 1.2D+00, 1.3D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.726284 8 Br s 189 -1.110221 7 C px
402 -1.108863 14 H s 226 -0.847238 8 Br px
422 -0.787986 16 H s 161 0.743224 6 C py
74 0.682693 3 C py 188 -0.667445 7 C s
375 0.601997 12 C py 442 0.601485 18 H s
Vector 60 Occ=0.000000D+00 E=-1.029351D-04
MO Center= -1.3D-01, -2.0D+00, -3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.550387 7 C px 210 -3.054198 8 Br s
315 -2.477151 10 C s 442 2.393769 18 H s
432 2.165875 17 H s 287 -2.037308 9 C px
317 1.713008 10 C py 422 1.663800 16 H s
72 -1.496157 3 C s 188 1.305430 7 C s
Vector 61 Occ=0.000000D+00 E= 4.121764D-03
MO Center= -9.2D-01, 2.6D+00, -4.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 3.072261 15 H s 103 -1.886706 4 C py
402 1.465561 14 H s 452 -1.362397 19 H s
44 -1.318954 2 C px 102 -1.305370 4 C px
375 -1.311708 12 C py 442 -1.231140 18 H s
392 -1.006850 13 H s 161 -0.936161 6 C py
Vector 62 Occ=0.000000D+00 E= 1.584732D-02
MO Center= -6.6D-01, 5.7D-01, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.755360 6 C pz 133 0.749841 5 C pz
191 0.637454 7 C pz 46 0.360739 2 C pz
42 0.345167 2 C pz 347 0.339585 11 C pz
104 -0.325817 4 C pz 289 -0.313539 9 C pz
129 0.281725 5 C pz 158 -0.250370 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.119356D-02
MO Center= -7.3D-01, -1.6D+00, -5.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 3.832653 17 H s 288 2.870416 9 C py
442 -2.723825 18 H s 210 -2.437210 8 Br s
287 -2.311127 9 C px 452 -2.244710 19 H s
412 -2.125942 15 H s 317 -2.096952 10 C py
189 2.078588 7 C px 101 1.924182 4 C s
Vector 64 Occ=0.000000D+00 E= 2.429056D-02
MO Center= -6.2D-01, 9.2D-01, -3.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.747206 16 H s 402 -3.689541 14 H s
131 -3.398362 5 C px 345 3.329506 11 C px
452 3.266577 19 H s 374 -2.283600 12 C px
74 2.181101 3 C py 442 -1.878616 18 H s
73 -1.863650 3 C px 432 -1.841874 17 H s
Vector 65 Occ=0.000000D+00 E= 4.063393D-02
MO Center= -5.8D-01, 1.1D+00, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 3.647756 14 H s 74 -2.662879 3 C py
101 2.386753 4 C s 210 2.283000 8 Br s
412 -1.846318 15 H s 392 -1.758667 13 H s
345 1.407199 11 C px 442 -1.412654 18 H s
44 -1.377418 2 C px 130 1.333086 5 C s
Vector 66 Occ=0.000000D+00 E= 4.232883D-02
MO Center= 2.4D-01, -2.9D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.695254 12 C pz 162 -1.348684 6 C pz
191 1.215246 7 C pz 347 -1.086148 11 C pz
228 -1.000624 8 Br pz 289 -0.886041 9 C pz
46 -0.881630 2 C pz 219 0.525289 8 Br pz
225 0.465741 8 Br pz 318 0.421599 10 C pz
Vector 67 Occ=0.000000D+00 E= 4.840744D-02
MO Center= -4.6D-01, -1.2D+00, -4.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 -4.926319 19 H s 210 4.722535 8 Br s
442 4.428042 18 H s 189 -3.273345 7 C px
345 -3.220266 11 C px 130 -3.142646 5 C s
317 3.058138 10 C py 422 3.058875 16 H s
131 -2.902512 5 C px 315 2.691544 10 C s
Vector 68 Occ=0.000000D+00 E= 5.185508D-02
MO Center= 5.1D-01, 7.5D-01, 1.2D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 5.253674 15 H s 210 4.764046 8 Br s
402 -4.397628 14 H s 189 -4.293715 7 C px
432 3.850573 17 H s 103 -3.651021 4 C py
422 -3.479078 16 H s 74 2.531710 3 C py
442 -2.539933 18 H s 131 2.036333 5 C px
Vector 69 Occ=0.000000D+00 E= 6.321063D-02
MO Center= -1.0D-01, 6.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.713302 12 C pz 228 1.241821 8 Br pz
347 -1.233983 11 C pz 46 -0.946930 2 C pz
75 -0.803976 3 C pz 318 0.743312 10 C pz
191 -0.725914 7 C pz 104 0.543158 4 C pz
219 -0.485162 8 Br pz 225 -0.471582 8 Br pz
Vector 70 Occ=0.000000D+00 E= 6.657613D-02
MO Center= -6.9D-01, 1.3D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 1.434989 10 C pz 104 1.412847 4 C pz
289 -1.320740 9 C pz 191 1.302010 7 C pz
46 1.203074 2 C pz 75 -1.168568 3 C pz
376 -0.497401 12 C pz 228 -0.447044 8 Br pz
162 -0.418381 6 C pz 133 -0.339096 5 C pz
Vector 71 Occ=0.000000D+00 E= 6.913986D-02
MO Center= -7.6D-01, 4.2D-01, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.257778 6 C pz 376 -4.054993 12 C pz
191 -2.675854 7 C pz 46 2.545074 2 C pz
133 -1.849078 5 C pz 347 1.676249 11 C pz
75 -1.658540 3 C pz 289 1.584524 9 C pz
104 0.438714 4 C pz 225 0.414451 8 Br pz
Vector 72 Occ=0.000000D+00 E= 7.316598D-02
MO Center= -1.9D-02, 3.3D-01, -2.4D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 8.287601 8 Br s 189 -5.760757 7 C px
44 4.279560 2 C px 188 -4.253363 7 C s
102 3.358293 4 C px 412 -3.005174 15 H s
373 -2.930127 12 C s 315 2.902537 10 C s
226 -2.757021 8 Br px 130 -2.622151 5 C s
Vector 73 Occ=0.000000D+00 E= 7.830911D-02
MO Center= 9.6D-02, -2.3D-01, -1.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.026647 10 C s 189 4.995544 7 C px
442 4.546175 18 H s 402 -4.025010 14 H s
317 3.778724 10 C py 412 3.721842 15 H s
188 3.487289 7 C s 287 -3.358075 9 C px
74 2.884316 3 C py 130 2.781698 5 C s
Vector 74 Occ=0.000000D+00 E= 8.637430D-02
MO Center= -4.5D-01, 6.6D-01, -3.7D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.323501 10 C s 210 -6.561696 8 Br s
101 -6.501151 4 C s 189 5.885524 7 C px
73 5.024032 3 C px 344 4.338740 11 C s
130 -4.076588 5 C s 422 -3.765462 16 H s
316 2.409625 10 C px 72 2.284649 3 C s
Vector 75 Occ=0.000000D+00 E= 9.057659D-02
MO Center= -2.0D+00, 1.6D+00, -8.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.507284 7 C px 160 -5.440031 6 C px
44 -5.373363 2 C px 374 4.911890 12 C px
210 -4.804049 8 Br s 402 -4.281291 14 H s
74 4.160627 3 C py 161 3.622426 6 C py
422 -3.247419 16 H s 344 3.099702 11 C s
Vector 76 Occ=0.000000D+00 E= 1.003804D-01
MO Center= 2.7D-01, -1.7D-01, -1.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.917088 10 C s 210 -7.952649 8 Br s
130 -7.057577 5 C s 101 -6.480946 4 C s
102 5.005385 4 C px 422 4.823336 16 H s
412 -4.186740 15 H s 344 4.157514 11 C s
373 -3.930351 12 C s 72 3.662698 3 C s
Vector 77 Occ=0.000000D+00 E= 1.041396D-01
MO Center= -3.5D-01, -8.0D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.872430 12 C pz 162 3.580439 6 C pz
46 2.834015 2 C pz 347 2.076498 11 C pz
133 -2.062859 5 C pz 191 -1.553028 7 C pz
75 -1.533001 3 C pz 228 1.098643 8 Br pz
318 -1.088648 10 C pz 104 0.930618 4 C pz
Vector 78 Occ=0.000000D+00 E= 1.089811D-01
MO Center= -9.0D-01, 4.0D+00, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.568612 15 H s 402 5.747996 14 H s
103 -5.463235 4 C py 74 -4.270416 3 C py
375 -4.088162 12 C py 161 -3.766766 6 C py
102 -3.449882 4 C px 315 -3.173534 10 C s
72 -3.000583 3 C s 44 -2.974903 2 C px
Vector 79 Occ=0.000000D+00 E= 1.111518D-01
MO Center= -1.5D+00, -3.1D+00, -9.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.698288 10 C s 189 8.882996 7 C px
317 7.138761 10 C py 442 7.070225 18 H s
287 -6.930418 9 C px 210 -6.040870 8 Br s
72 -5.284607 3 C s 432 4.857322 17 H s
344 -4.188306 11 C s 346 -3.521737 11 C py
Vector 80 Occ=0.000000D+00 E= 1.114735D-01
MO Center= -1.9D-01, 7.9D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.364023 6 C pz 191 -2.325930 7 C pz
133 -1.972515 5 C pz 289 1.751299 9 C pz
376 -1.386813 12 C pz 75 1.190704 3 C pz
318 -0.708553 10 C pz 228 0.676263 8 Br pz
104 0.474056 4 C pz 71 -0.424050 3 C pz
Vector 81 Occ=0.000000D+00 E= 1.155789D-01
MO Center= -2.7D-01, 9.7D-02, -3.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.117406 10 C s 101 -14.437448 4 C s
130 -11.294366 5 C s 73 11.164719 3 C px
287 9.175277 9 C px 72 9.010270 3 C s
344 8.045950 11 C s 210 7.805300 8 Br s
188 -7.752492 7 C s 373 -6.967962 12 C s
Vector 82 Occ=0.000000D+00 E= 1.245417D-01
MO Center= -7.6D-01, 2.5D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.898003 12 C pz 104 1.765606 4 C pz
347 1.493875 11 C pz 191 -1.292139 7 C pz
133 -0.786844 5 C pz 75 -0.688379 3 C pz
162 0.671861 6 C pz 228 0.480016 8 Br pz
318 0.338958 10 C pz 100 -0.301097 4 C pz
Vector 83 Occ=0.000000D+00 E= 1.302467D-01
MO Center= -1.6D+00, -1.6D+00, -8.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 10.149788 17 H s 288 9.314185 9 C py
345 -9.197671 11 C px 452 -8.799242 19 H s
103 5.183223 4 C py 161 4.868697 6 C py
287 -4.349864 9 C px 131 4.072959 5 C px
412 -3.530325 15 H s 130 3.511348 5 C s
Vector 84 Occ=0.000000D+00 E= 1.323401D-01
MO Center= -6.3D-01, 4.8D-01, -4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.633567 4 C pz 75 -3.101103 3 C pz
318 -3.096558 10 C pz 162 3.055504 6 C pz
133 -2.908474 5 C pz 289 2.402188 9 C pz
376 -2.231510 12 C pz 347 2.187865 11 C pz
46 1.815878 2 C pz 191 -1.535438 7 C pz
Vector 85 Occ=0.000000D+00 E= 1.348259D-01
MO Center= -7.7D-01, -1.0D+00, -5.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.621265 7 C px 345 -5.614522 11 C px
210 -5.483905 8 Br s 374 5.357550 12 C px
160 -4.829767 6 C px 316 4.768647 10 C px
344 4.688798 11 C s 44 -4.343355 2 C px
287 -4.036519 9 C px 402 3.892062 14 H s
Vector 86 Occ=0.000000D+00 E= 1.370603D-01
MO Center= 1.3D-01, 2.2D+00, -8.3D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.272808 16 H s 74 8.036129 3 C py
402 -7.437413 14 H s 131 -6.741455 5 C px
189 -5.435987 7 C px 130 -4.628129 5 C s
374 -4.588867 12 C px 103 -3.989381 4 C py
210 3.780652 8 Br s 45 -3.394152 2 C py
Vector 87 Occ=0.000000D+00 E= 1.506277D-01
MO Center= -1.2D+00, 4.8D-01, -6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.629285 2 C pz 376 -4.531841 12 C pz
75 -2.996107 3 C pz 289 2.542710 9 C pz
191 -1.939698 7 C pz 162 1.294011 6 C pz
318 -1.157071 10 C pz 133 1.045292 5 C pz
347 0.799265 11 C pz 104 0.612340 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.518773D-01
MO Center= -1.1D+00, 1.2D+00, -5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.876663 8 Br s 44 4.211869 2 C px
432 4.101624 17 H s 73 -3.253168 3 C px
412 3.240086 15 H s 422 -2.914276 16 H s
402 -2.783547 14 H s 374 -2.433979 12 C px
288 2.254496 9 C py 103 -2.195204 4 C py
Vector 89 Occ=0.000000D+00 E= 1.535118D-01
MO Center= 1.4D-01, 1.3D+00, -9.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.668561 10 C s 412 -6.572485 15 H s
130 -5.829453 5 C s 422 5.833808 16 H s
103 5.235375 4 C py 131 -5.060333 5 C px
102 4.769977 4 C px 344 3.720966 11 C s
101 -3.347896 4 C s 72 3.168369 3 C s
Vector 90 Occ=0.000000D+00 E= 1.589357D-01
MO Center= -9.6D-01, -8.7D-01, -6.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.297928 5 C s 315 -10.192185 10 C s
442 -9.971287 18 H s 317 -9.195696 10 C py
101 9.130496 4 C s 432 7.727486 17 H s
422 -7.610448 16 H s 102 -7.525664 4 C px
287 -7.448752 9 C px 452 6.475017 19 H s
Vector 91 Occ=0.000000D+00 E= 1.698351D-01
MO Center= -6.6D-01, 1.2D+00, -3.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.088769 4 C s 422 10.607797 16 H s
103 9.314445 4 C py 131 -8.810888 5 C px
412 -8.436634 15 H s 315 -7.958547 10 C s
345 7.538076 11 C px 74 -7.411997 3 C py
72 -7.366821 3 C s 344 -6.614091 11 C s
Vector 92 Occ=0.000000D+00 E= 1.739044D-01
MO Center= -8.9D-01, -5.1D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 4.130225 11 C pz 376 -3.643153 12 C pz
191 3.042748 7 C pz 318 -2.627769 10 C pz
75 1.396879 3 C pz 228 -0.724143 8 Br pz
104 -0.643833 4 C pz 162 -0.639876 6 C pz
46 -0.616376 2 C pz 133 0.492259 5 C pz
Vector 93 Occ=0.000000D+00 E= 1.764683D-01
MO Center= -2.5D-02, -1.0D+00, -3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 13.288904 8 Br s 189 -5.230126 7 C px
317 5.087313 10 C py 288 -4.293544 9 C py
374 -4.049161 12 C px 442 3.978017 18 H s
452 -3.984989 19 H s 345 -3.657970 11 C px
287 -3.401358 9 C px 188 -3.376960 7 C s
Vector 94 Occ=0.000000D+00 E= 1.852145D-01
MO Center= -4.7D-01, 5.3D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.417436 10 C s 101 -14.874025 4 C s
72 12.521407 3 C s 130 -12.382850 5 C s
287 10.581013 9 C px 373 -9.301694 12 C s
73 8.727165 3 C px 188 -8.625504 7 C s
102 8.262861 4 C px 344 7.807641 11 C s
Vector 95 Occ=0.000000D+00 E= 1.863297D-01
MO Center= -9.3D-01, -4.3D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 11.171872 10 C s 288 10.262638 9 C py
161 9.878725 6 C py 346 9.374723 11 C py
188 -9.131878 7 C s 74 -8.344304 3 C py
375 -8.137641 12 C py 317 -8.093471 10 C py
103 7.594483 4 C py 45 7.044237 2 C py
Vector 96 Occ=0.000000D+00 E= 1.930612D-01
MO Center= -1.8D-01, 6.7D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.142151 4 C pz 75 4.040392 3 C pz
133 4.021540 5 C pz 46 -3.626530 2 C pz
289 2.940073 9 C pz 318 -2.676265 10 C pz
162 -2.546408 6 C pz 376 2.114271 12 C pz
347 1.700547 11 C pz 191 -1.513163 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.944147D-01
MO Center= -6.5D-01, 9.0D-01, -5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -16.306050 8 Br s 189 14.897256 7 C px
44 -11.552669 2 C px 188 7.455384 7 C s
72 -7.003611 3 C s 374 6.183672 12 C px
102 -6.062453 4 C px 130 5.836139 5 C s
315 -5.742179 10 C s 74 -5.617875 3 C py
Vector 98 Occ=0.000000D+00 E= 2.022435D-01
MO Center= -8.5D-01, -5.5D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.782337 7 C pz 289 -4.925079 9 C pz
318 4.298029 10 C pz 46 4.086686 2 C pz
75 -3.074384 3 C pz 347 -2.933529 11 C pz
104 2.686243 4 C pz 133 -2.320697 5 C pz
376 -2.250246 12 C pz 228 -0.665879 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.087908D-01
MO Center= 3.4D-01, -1.3D-01, -9.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.121924 7 C px 315 -13.874890 10 C s
210 -13.470869 8 Br s 188 10.071174 7 C s
130 9.338736 5 C s 373 9.138995 12 C s
72 -8.414600 3 C s 102 -8.265659 4 C px
287 -7.953896 9 C px 101 7.211214 4 C s
Vector 100 Occ=0.000000D+00 E= 2.203613D-01
MO Center= -4.3D-01, 8.5D-01, -3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 12.309016 8 Br s 189 -7.478586 7 C px
73 5.853412 3 C px 161 -5.766303 6 C py
44 -5.625208 2 C px 103 -5.207859 4 C py
317 4.570838 10 C py 132 4.485560 5 C py
344 -4.264148 11 C s 130 -4.226664 5 C s
Vector 101 Occ=0.000000D+00 E= 2.210161D-01
MO Center= 9.7D-01, 8.7D-02, 4.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 17.438008 6 C pz 376 -12.620975 12 C pz
191 -9.841911 7 C pz 133 -8.208971 5 C pz
347 4.810055 11 C pz 289 4.687120 9 C pz
104 4.377709 4 C pz 46 4.134069 2 C pz
318 -3.266400 10 C pz 75 -3.102748 3 C pz
Vector 102 Occ=0.000000D+00 E= 2.249971D-01
MO Center= 8.9D-02, 2.6D-01, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 31.999307 10 C s 101 -22.323084 4 C s
130 -19.934106 5 C s 72 16.603832 3 C s
344 16.613885 11 C s 287 13.073117 9 C px
190 10.365289 7 C py 73 10.192567 3 C px
346 9.955811 11 C py 373 -9.727953 12 C s
Vector 103 Occ=0.000000D+00 E= 2.267879D-01
MO Center= 1.6D-01, 2.2D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 10.209341 6 C pz 376 -9.066916 12 C pz
191 -6.364855 7 C pz 347 3.790923 11 C pz
46 2.215777 2 C pz 289 2.162660 9 C pz
318 -1.551917 10 C pz 251 -1.313342 8 Br dyz
104 -1.200675 4 C pz 133 -0.964194 5 C pz
Vector 104 Occ=0.000000D+00 E= 2.324751D-01
MO Center= -4.6D-01, 3.0D-02, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 36.259424 10 C s 101 -26.678545 4 C s
130 -23.093406 5 C s 72 19.256952 3 C s
190 14.935269 7 C py 344 14.934873 11 C s
73 13.560869 3 C px 373 -13.556953 12 C s
287 13.171185 9 C px 188 -11.548466 7 C s
Vector 105 Occ=0.000000D+00 E= 2.371922D-01
MO Center= -3.7D-01, 7.4D-02, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.730612 10 C s 374 9.718656 12 C px
101 -9.106080 4 C s 160 -8.144491 6 C px
344 7.611894 11 C s 131 6.644715 5 C px
73 6.591651 3 C px 189 6.400134 7 C px
159 5.561532 6 C s 287 4.854019 9 C px
Vector 106 Occ=0.000000D+00 E= 2.423057D-01
MO Center= -6.3D-01, 7.9D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -18.200489 10 C s 101 17.021233 4 C s
189 -14.771706 7 C px 130 12.639511 5 C s
210 9.100048 8 Br s 375 -8.843543 12 C py
344 -8.690867 11 C s 72 -6.426083 3 C s
316 -6.325699 10 C px 73 -5.886538 3 C px
Vector 107 Occ=0.000000D+00 E= 2.449233D-01
MO Center= -1.2D+00, -6.0D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.462269 7 C px 315 -8.211182 10 C s
317 7.817648 10 C py 375 7.407401 12 C py
287 -6.874128 9 C px 346 -5.913677 11 C py
345 5.741539 11 C px 210 -5.318682 8 Br s
422 -5.315764 16 H s 130 5.056159 5 C s
Vector 108 Occ=0.000000D+00 E= 2.581112D-01
MO Center= -9.6D-01, 6.1D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 24.325917 10 C s 101 -15.855508 4 C s
161 13.788546 6 C py 130 -10.339294 5 C s
188 -10.317394 7 C s 72 10.247706 3 C s
288 9.280979 9 C py 344 9.317117 11 C s
373 -8.338608 12 C s 287 7.439603 9 C px
Vector 109 Occ=0.000000D+00 E= 2.622324D-01
MO Center= -1.3D+00, 7.3D-01, -8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.393845 10 C s 189 -18.716145 7 C px
130 -17.952971 5 C s 72 16.134702 3 C s
287 15.810769 9 C px 101 -15.222606 4 C s
160 14.645405 6 C px 373 -13.405349 12 C s
374 -11.606369 12 C px 73 11.244555 3 C px
Vector 110 Occ=0.000000D+00 E= 2.631428D-01
MO Center= 1.2D+00, -4.5D-01, 8.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.744681 6 C pz 315 -3.371411 10 C s
376 -2.728071 12 C pz 189 2.509547 7 C px
130 2.429094 5 C s 101 2.260386 4 C s
72 -2.221167 3 C s 287 -2.207810 9 C px
289 1.900166 9 C pz 373 1.844746 12 C s
Vector 111 Occ=0.000000D+00 E= 2.772451D-01
MO Center= -2.6D-01, -1.5D-01, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 27.422267 10 C s 344 15.795229 11 C s
101 -15.100047 4 C s 161 15.031479 6 C py
287 12.605283 9 C px 45 12.061276 2 C py
346 11.527574 11 C py 73 10.967209 3 C px
188 -10.946211 7 C s 131 10.869174 5 C px
Vector 112 Occ=0.000000D+00 E= 2.824984D-01
MO Center= -1.7D+00, 7.4D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.017710 2 C pz 376 -6.833691 12 C pz
75 -3.284681 3 C pz 17 -2.517059 1 O pz
347 2.309620 11 C pz 162 2.068096 6 C pz
104 1.729019 4 C pz 133 -1.403351 5 C pz
225 1.175356 8 Br pz 318 -1.130974 10 C pz
Vector 113 Occ=0.000000D+00 E= 2.837494D-01
MO Center= -1.3D+00, 8.5D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -10.213583 12 C px 44 9.577226 2 C px
189 -9.253307 7 C px 160 9.106221 6 C px
73 -8.525732 3 C px 39 5.916673 2 C s
101 5.656566 4 C s 315 -4.620742 10 C s
132 -4.305137 5 C py 286 4.152445 9 C s
Vector 114 Occ=0.000000D+00 E= 2.915707D-01
MO Center= -1.3D+00, -6.2D-02, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.169044 4 C s 315 -16.425810 10 C s
130 11.563452 5 C s 344 -10.886286 11 C s
189 -10.752085 7 C px 74 -10.151711 3 C py
103 10.050486 4 C py 72 -9.542101 3 C s
316 -8.505904 10 C px 73 -7.498580 3 C px
Vector 115 Occ=0.000000D+00 E= 2.978709D-01
MO Center= -4.0D-01, 7.7D-01, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.617573 10 C s 101 -15.608055 4 C s
130 -15.290721 5 C s 375 10.351524 12 C py
102 10.225835 4 C px 73 8.809040 3 C px
344 8.827168 11 C s 190 8.599031 7 C py
72 7.251777 3 C s 316 7.174965 10 C px
Vector 116 Occ=0.000000D+00 E= 3.029726D-01
MO Center= -4.1D-01, -1.3D-01, -4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.192233 2 C px 375 9.608451 12 C py
189 -9.503169 7 C px 345 -8.244208 11 C px
160 8.128863 6 C px 374 -8.098045 12 C px
102 7.790470 4 C px 315 7.637087 10 C s
103 7.595283 4 C py 130 -7.326733 5 C s
Vector 117 Occ=0.000000D+00 E= 3.152903D-01
MO Center= 5.1D-01, 3.1D-01, -1.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 29.358547 10 C s 130 -17.828124 5 C s
287 16.303581 9 C px 72 14.885768 3 C s
101 -13.287510 4 C s 102 13.336752 4 C px
373 -12.675965 12 C s 188 -12.048131 7 C s
189 -10.677804 7 C px 210 10.492315 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.153402D-01
MO Center= -8.3D-01, 3.5D-01, -5.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 12.733783 3 C py 315 12.285865 10 C s
130 -11.770185 5 C s 131 -11.598323 5 C px
101 -11.078182 4 C s 375 10.462890 12 C py
317 9.699867 10 C py 287 9.381182 9 C px
72 9.269243 3 C s 288 -8.830439 9 C py
Vector 119 Occ=0.000000D+00 E= 3.243473D-01
MO Center= -1.5D+00, -6.2D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 20.408194 10 C s 101 -18.084221 4 C s
130 -15.449105 5 C s 317 14.907918 10 C py
344 14.637985 11 C s 73 14.525966 3 C px
316 13.201515 10 C px 442 11.697938 18 H s
374 10.503047 12 C px 45 10.206051 2 C py
Vector 120 Occ=0.000000D+00 E= 3.266584D-01
MO Center= -1.2D+00, -1.4D-02, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.484269 4 C s 210 -8.895847 8 Br s
130 7.935500 5 C s 14 -7.592707 1 O s
103 7.526502 4 C py 317 -7.517810 10 C py
190 -7.014462 7 C py 72 -6.936658 3 C s
288 6.424667 9 C py 74 -6.382546 3 C py
Vector 121 Occ=0.000000D+00 E= 3.290170D-01
MO Center= 1.2D+00, -6.4D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.307726 8 Br pz 191 4.025162 7 C pz
219 -3.021629 8 Br pz 46 2.747533 2 C pz
162 -2.330654 6 C pz 272 2.186098 8 Br fzzz
376 -2.166365 12 C pz 265 2.105312 8 Br fxxz
270 2.111855 8 Br fyyz 216 -1.835359 8 Br pz
Vector 122 Occ=0.000000D+00 E= 3.398534D-01
MO Center= -1.4D-01, 6.7D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.899492 6 C py 190 -8.896695 7 C py
103 8.096905 4 C py 288 7.827431 9 C py
130 6.820157 5 C s 101 6.496227 4 C s
132 -6.408709 5 C py 282 -6.377398 9 C s
72 -5.939072 3 C s 432 5.380527 17 H s
Vector 123 Occ=0.000000D+00 E= 3.486073D-01
MO Center= 4.8D-01, -4.3D-01, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.854426 7 C px 374 7.604094 12 C px
160 -7.539000 6 C px 184 -5.918168 7 C s
344 5.066510 11 C s 159 4.726091 6 C s
188 4.668028 7 C s 210 -4.575692 8 Br s
14 -4.406654 1 O s 44 -4.425544 2 C px
Vector 124 Occ=0.000000D+00 E= 3.614203D-01
MO Center= -2.3D-01, 4.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 11.480962 7 C px 317 8.555517 10 C py
375 8.533708 12 C py 14 -7.808603 1 O s
188 7.567009 7 C s 346 -7.422168 11 C py
422 -7.293938 16 H s 126 7.163278 5 C s
160 -6.752249 6 C px 374 6.765938 12 C px
Vector 125 Occ=0.000000D+00 E= 3.653252D-01
MO Center= -6.6D-01, 2.2D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.466903 10 C s 131 -6.506147 5 C px
422 6.297649 16 H s 375 -5.499979 12 C py
374 5.412121 12 C px 344 5.241831 11 C s
161 4.869114 6 C py 45 4.834529 2 C py
44 -4.546927 2 C px 189 4.098907 7 C px
Vector 126 Occ=0.000000D+00 E= 3.782676D-01
MO Center= -1.1D+00, 3.5D-01, -6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -15.549241 8 Br s 189 14.384176 7 C px
103 10.919778 4 C py 14 9.793294 1 O s
101 9.488366 4 C s 375 -9.398150 12 C py
315 -8.063744 10 C s 130 7.718822 5 C s
345 7.585727 11 C px 44 7.512841 2 C px
Vector 127 Occ=0.000000D+00 E= 3.939693D-01
MO Center= -7.2D-01, -2.9D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 23.139831 7 C px 210 -19.752643 8 Br s
374 10.362635 12 C px 44 -9.755560 2 C px
160 -8.656946 6 C px 188 8.296109 7 C s
102 -7.493663 4 C px 72 -7.079777 3 C s
311 -6.844361 10 C s 16 -5.560331 1 O py
Vector 128 Occ=0.000000D+00 E= 4.100196D-01
MO Center= -4.9D-01, 5.1D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.175677 7 C px 44 -8.893702 2 C px
210 -8.020216 8 Br s 374 7.784556 12 C px
160 -7.581353 6 C px 14 -5.536913 1 O s
373 4.344345 12 C s 188 4.087578 7 C s
159 3.807175 6 C s 131 3.610033 5 C px
Vector 129 Occ=0.000000D+00 E= 4.250035D-01
MO Center= -6.3D-01, -6.2D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 -8.408335 12 C px 155 7.705498 6 C s
160 7.495248 6 C px 131 -6.026492 5 C px
344 -5.822457 11 C s 369 5.848066 12 C s
14 -5.478894 1 O s 345 5.148929 11 C px
375 4.721090 12 C py 422 4.290622 16 H s
Vector 130 Occ=0.000000D+00 E= 4.306897D-01
MO Center= -7.2D-01, 1.0D+00, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.184701 10 C s 101 -13.139387 4 C s
130 -9.608974 5 C s 72 8.799689 3 C s
375 8.730304 12 C py 344 8.505891 11 C s
155 -7.231571 6 C s 102 6.616703 4 C px
316 6.530869 10 C px 190 6.482188 7 C py
Vector 131 Occ=0.000000D+00 E= 4.339494D-01
MO Center= -6.8D-01, -2.1D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.960049 8 Br s 288 -6.642761 9 C py
315 -6.000098 10 C s 14 -5.155591 1 O s
97 5.072610 4 C s 391 4.786647 13 H s
189 -4.737105 7 C px 282 4.643059 9 C s
161 -4.589993 6 C py 346 -4.205132 11 C py
Vector 132 Occ=0.000000D+00 E= 4.480299D-01
MO Center= -9.4D-02, 6.0D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.765636 8 Br s 189 -13.921008 7 C px
188 -8.206502 7 C s 155 6.931906 6 C s
374 -6.265887 12 C px 72 5.758198 3 C s
373 -5.662080 12 C s 315 5.529274 10 C s
44 4.944391 2 C px 68 -4.922213 3 C s
Vector 133 Occ=0.000000D+00 E= 4.647208D-01
MO Center= -9.0D-01, 9.1D-01, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.155418 2 C px 39 -7.680880 2 C s
14 6.603664 1 O s 315 -5.425613 10 C s
73 -5.261378 3 C px 184 5.175865 7 C s
131 -5.006506 5 C px 374 -4.824101 12 C px
189 4.666920 7 C px 287 -4.180986 9 C px
Vector 134 Occ=0.000000D+00 E= 4.725016D-01
MO Center= -4.0D-01, 6.7D-01, -3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.849129 7 C pz 162 2.786690 6 C pz
376 -1.372342 12 C pz 133 -1.155382 5 C pz
46 1.018931 2 C pz 289 1.019434 9 C pz
75 -0.738812 3 C pz 225 0.648366 8 Br pz
265 -0.527526 8 Br fxxz 219 0.500929 8 Br pz
Vector 135 Occ=0.000000D+00 E= 4.740322D-01
MO Center= -4.6D-01, -4.7D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.752685 12 C s 160 9.265263 6 C px
189 -6.473348 7 C px 374 -5.978532 12 C px
282 -5.190253 9 C s 287 5.151737 9 C px
14 -5.064648 1 O s 131 -4.895937 5 C px
68 4.791862 3 C s 223 4.588387 8 Br px
Vector 136 Occ=0.000000D+00 E= 4.754920D-01
MO Center= -1.2D+00, 1.5D-01, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.070538 10 C s 344 7.418777 11 C s
101 -7.027467 4 C s 374 6.906277 12 C px
155 -6.345978 6 C s 73 6.073873 3 C px
161 5.546418 6 C py 130 -5.176962 5 C s
160 -5.079403 6 C px 45 4.866387 2 C py
Vector 137 Occ=0.000000D+00 E= 4.853616D-01
MO Center= -7.5D-01, 1.1D+00, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.480283 10 C s 130 -9.861586 5 C s
160 9.711064 6 C px 72 9.186156 3 C s
44 8.283377 2 C px 101 -7.757831 4 C s
287 7.471908 9 C px 374 -7.505057 12 C px
210 -7.131746 8 Br s 190 6.254432 7 C py
Vector 138 Occ=0.000000D+00 E= 4.913768D-01
MO Center= -1.1D-01, -2.9D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.597809 7 C px 210 -17.231988 8 Br s
344 6.306683 11 C s 188 6.130648 7 C s
422 -6.011663 16 H s 282 5.604206 9 C s
160 -5.559703 6 C px 288 5.118978 9 C py
374 5.131296 12 C px 223 5.087525 8 Br px
Vector 139 Occ=0.000000D+00 E= 4.981401D-01
MO Center= -1.1D+00, 2.1D-02, -4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.552239 11 C s 39 -6.523758 2 C s
126 5.745322 5 C s 184 -5.597702 7 C s
311 -5.158953 10 C s 315 -4.153203 10 C s
101 3.964992 4 C s 282 3.731409 9 C s
74 -3.702200 3 C py 103 3.696251 4 C py
Vector 140 Occ=0.000000D+00 E= 4.989323D-01
MO Center= -9.8D-01, 9.8D-02, -6.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.216260 2 C pz 162 1.090203 6 C pz
75 -0.920543 3 C pz 133 -0.898384 5 C pz
191 0.856475 7 C pz 126 -0.832136 5 C s
315 0.808108 10 C s 225 -0.796938 8 Br pz
376 -0.783087 12 C pz 39 0.695475 2 C s
Vector 141 Occ=0.000000D+00 E= 5.052661D-01
MO Center= -5.8D-01, 1.3D+00, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.241064 5 C s 315 -8.450865 10 C s
97 -5.843754 4 C s 184 -5.659543 7 C s
101 5.242210 4 C s 161 -5.082213 6 C py
422 5.094245 16 H s 14 -4.950997 1 O s
103 4.523823 4 C py 288 -4.175388 9 C py
Vector 142 Occ=0.000000D+00 E= 5.252416D-01
MO Center= -1.2D+00, 2.0D+00, -5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.981769 3 C pz 191 0.836229 7 C pz
75 -0.761602 3 C pz 162 -0.745261 6 C pz
100 0.631940 4 C pz 67 -0.599583 3 C pz
376 -0.492991 12 C pz 42 0.472998 2 C pz
46 0.458002 2 C pz 96 -0.416120 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.319961D-01
MO Center= -6.4D-01, -1.6D+00, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.674187 12 C pz 162 -1.305860 6 C pz
46 -1.236090 2 C pz 314 -0.906879 10 C pz
285 -0.873541 9 C pz 318 0.816969 10 C pz
347 -0.769932 11 C pz 75 0.746348 3 C pz
191 0.666471 7 C pz 281 0.526926 9 C pz
Vector 144 Occ=0.000000D+00 E= 5.367379D-01
MO Center= -1.2D+00, 3.2D-01, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.531434 10 C s 282 -7.205955 9 C s
126 -6.731917 5 C s 97 6.624891 4 C s
157 5.436637 6 C py 371 -5.441960 12 C py
422 -5.212969 16 H s 131 5.021288 5 C px
68 -4.793267 3 C s 184 4.439722 7 C s
Vector 145 Occ=0.000000D+00 E= 5.436596D-01
MO Center= -1.6D+00, 3.6D-01, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 21.842709 10 C s 101 -15.109149 4 C s
130 -14.000563 5 C s 72 9.692818 3 C s
340 9.024227 11 C s 311 -8.924151 10 C s
73 8.866004 3 C px 373 -8.393725 12 C s
287 7.185031 9 C px 344 7.012752 11 C s
Vector 146 Occ=0.000000D+00 E= 5.442696D-01
MO Center= -6.3D-01, 5.0D-02, -3.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.119754 6 C pz 191 -1.047082 7 C pz
46 -0.976061 2 C pz 376 0.699952 12 C pz
267 0.692592 8 Br fxyz 343 -0.674129 11 C pz
285 0.668374 9 C pz 129 -0.650905 5 C pz
315 -0.522681 10 C s 71 0.474123 3 C pz
Vector 147 Occ=0.000000D+00 E= 5.556686D-01
MO Center= -9.2D-01, 3.8D-01, -6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.417278 10 C s 39 6.814028 2 C s
156 6.251576 6 C px 370 6.238654 12 C px
210 5.405252 8 Br s 186 -5.081594 7 C py
41 -4.951273 2 C py 101 -4.880723 4 C s
130 -4.818515 5 C s 282 -4.393951 9 C s
Vector 148 Occ=0.000000D+00 E= 5.630147D-01
MO Center= -8.7D-01, 8.8D-01, -5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -9.997305 7 C px 97 -9.605085 4 C s
68 9.404763 3 C s 160 9.106993 6 C px
340 8.984358 11 C s 374 -8.548379 12 C px
126 7.335074 5 C s 344 -6.027552 11 C s
131 -5.506652 5 C px 210 4.704701 8 Br s
Vector 149 Occ=0.000000D+00 E= 5.651506D-01
MO Center= -7.3D-01, 1.6D+00, -4.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.170040 12 C pz 162 3.948575 6 C pz
191 -2.753784 7 C pz 46 2.339258 2 C pz
75 -2.067539 3 C pz 104 1.687762 4 C pz
289 1.609759 9 C pz 347 1.231485 11 C pz
100 -1.087569 4 C pz 133 -1.050237 5 C pz
Vector 150 Occ=0.000000D+00 E= 5.869323D-01
MO Center= -6.7D-01, -5.8D-01, -5.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.082595 7 C pz 289 -1.904357 9 C pz
162 -1.656918 6 C pz 285 1.108623 9 C pz
318 1.044616 10 C pz 225 -0.924030 8 Br pz
314 -0.744512 10 C pz 343 -0.555781 11 C pz
42 0.534233 2 C pz 265 0.503463 8 Br fxxz
Vector 151 Occ=0.000000D+00 E= 5.901079D-01
MO Center= -5.8D-01, 2.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.959266 10 C s 189 11.140372 7 C px
344 9.466178 11 C s 39 -8.784985 2 C s
101 -8.555522 4 C s 374 8.546034 12 C px
160 -7.023556 6 C px 210 -6.595389 8 Br s
161 6.551012 6 C py 14 6.274757 1 O s
Vector 152 Occ=0.000000D+00 E= 5.952471D-01
MO Center= -6.5D-01, 5.7D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.828321 12 C pz 162 -1.476978 6 C pz
46 -1.318088 2 C pz 191 1.108092 7 C pz
100 -1.018805 4 C pz 129 0.913459 5 C pz
104 0.891632 4 C pz 101 -0.807069 4 C s
315 0.766090 10 C s 314 0.761587 10 C pz
Vector 153 Occ=0.000000D+00 E= 5.980050D-01
MO Center= -7.8D-01, 3.6D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.680605 4 C s 315 -6.348950 10 C s
130 5.870820 5 C s 210 -5.619333 8 Br s
374 -5.387157 12 C px 68 -5.253026 3 C s
73 -5.224992 3 C px 157 -5.166448 6 C py
282 -5.175507 9 C s 44 4.972874 2 C px
Vector 154 Occ=0.000000D+00 E= 6.104796D-01
MO Center= 2.2D-01, -4.2D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.111265 7 C s 189 8.308274 7 C px
39 8.207780 2 C s 210 -7.976673 8 Br s
223 6.985368 8 Br px 315 -6.594197 10 C s
311 -5.910344 10 C s 287 -5.583676 9 C px
317 5.372116 10 C py 72 -4.515415 3 C s
Vector 155 Occ=0.000000D+00 E= 6.157435D-01
MO Center= -5.4D-01, -1.1D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.912671 6 C pz 376 -2.618145 12 C pz
191 -1.903747 7 C pz 133 -1.863070 5 C pz
314 -1.302537 10 C pz 249 -1.100226 8 Br dxz
42 1.050285 2 C pz 71 -0.995623 3 C pz
343 0.950992 11 C pz 267 0.917457 8 Br fxyz
Vector 156 Occ=0.000000D+00 E= 6.257329D-01
MO Center= 6.5D-01, -3.9D-01, 2.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.450659 8 Br dxz 191 2.135443 7 C pz
243 -1.383971 8 Br dxz 162 -1.221847 6 C pz
187 1.117874 7 C pz 46 0.888216 2 C pz
343 0.847733 11 C pz 42 0.767990 2 C pz
225 -0.723689 8 Br pz 228 -0.632388 8 Br pz
Vector 157 Occ=0.000000D+00 E= 6.314524D-01
MO Center= 1.7D+00, -2.6D-01, 2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.745742 6 C pz 133 2.618923 5 C pz
104 -2.082121 4 C pz 245 1.894028 8 Br dyz
251 -1.791000 8 Br dyz 376 1.658595 12 C pz
191 1.438257 7 C pz 75 1.350938 3 C pz
289 -1.301581 9 C pz 318 1.099476 10 C pz
Vector 158 Occ=0.000000D+00 E= 6.335681D-01
MO Center= -5.2D-01, 5.0D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.906021 5 C s 340 -9.944002 11 C s
39 9.785393 2 C s 68 -9.556556 3 C s
311 8.895162 10 C s 184 -5.155960 7 C s
97 -4.983409 4 C s 287 3.936487 9 C px
375 -3.924008 12 C py 315 3.845933 10 C s
Vector 159 Occ=0.000000D+00 E= 6.407797D-01
MO Center= -5.1D-01, 1.2D+00, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.419052 7 C s 189 11.824343 7 C px
68 10.999394 3 C s 287 -8.001612 9 C px
282 -7.560029 9 C s 73 -7.249102 3 C px
190 -7.223499 7 C py 130 7.183108 5 C s
315 -6.995840 10 C s 72 -6.722176 3 C s
Vector 160 Occ=0.000000D+00 E= 6.415602D-01
MO Center= -1.0D+00, 6.3D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.470401 6 C pz 376 -3.330427 12 C pz
191 -2.393140 7 C pz 347 2.331850 11 C pz
318 -1.693058 10 C pz 42 1.524706 2 C pz
289 1.391350 9 C pz 75 1.060943 3 C pz
158 -0.941869 6 C pz 100 0.900925 4 C pz
Vector 161 Occ=0.000000D+00 E= 6.475229D-01
MO Center= -8.5D-01, 1.7D-01, -6.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 2.183689 11 C pz 318 -1.970277 10 C pz
289 1.546961 9 C pz 133 1.518202 5 C pz
376 -1.382175 12 C pz 104 -1.223765 4 C pz
75 1.196639 3 C pz 343 -1.132612 11 C pz
372 1.091923 12 C pz 285 -1.021428 9 C pz
Vector 162 Occ=0.000000D+00 E= 6.486004D-01
MO Center= -1.3D+00, -3.8D-01, -6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.142675 2 C s 282 9.626848 9 C s
317 -5.555204 10 C py 287 5.023467 9 C px
345 4.701370 11 C px 155 -4.648397 6 C s
315 4.565430 10 C s 441 -4.359410 18 H s
184 3.992989 7 C s 442 -3.984034 18 H s
Vector 163 Occ=0.000000D+00 E= 6.553581D-01
MO Center= -6.3D-01, 9.6D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.848008 5 C s 97 10.556963 4 C s
131 -10.520773 5 C px 160 10.511823 6 C px
130 -9.873102 5 C s 374 -9.822818 12 C px
315 9.202520 10 C s 102 8.277620 4 C px
39 -8.094373 2 C s 375 7.996778 12 C py
Vector 164 Occ=0.000000D+00 E= 6.584796D-01
MO Center= -6.3D-01, -1.5D+00, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -9.388732 10 C py 288 9.330388 9 C py
101 7.273341 4 C s 340 -6.778752 11 C s
369 6.715454 12 C s 184 -6.117416 7 C s
190 -5.968748 7 C py 287 -5.852394 9 C px
130 5.721779 5 C s 431 5.679570 17 H s
Vector 165 Occ=0.000000D+00 E= 6.647366D-01
MO Center= -4.9D-01, 1.3D+00, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.442832 10 C s 103 10.962405 4 C py
74 -10.470782 3 C py 344 9.479177 11 C s
282 9.194283 9 C s 45 8.450195 2 C py
161 6.781465 6 C py 39 6.743174 2 C s
402 6.453770 14 H s 73 6.180667 3 C px
Vector 166 Occ=0.000000D+00 E= 6.692921D-01
MO Center= -3.8D-01, 5.9D-01, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.599781 12 C pz 162 -3.628819 6 C pz
46 -2.472606 2 C pz 133 2.430272 5 C pz
104 -1.817051 4 C pz 372 -1.694627 12 C pz
75 1.620575 3 C pz 158 1.139350 6 C pz
129 -1.098078 5 C pz 347 -0.998946 11 C pz
Vector 167 Occ=0.000000D+00 E= 6.725281D-01
MO Center= -6.6D-01, -3.1D-01, -2.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.946285 7 C pz 46 1.789325 2 C pz
187 -1.738021 7 C pz 376 -1.181324 12 C pz
75 -1.138810 3 C pz 289 -1.138221 9 C pz
343 0.900831 11 C pz 318 0.785072 10 C pz
158 0.741508 6 C pz 267 -0.701878 8 Br fxyz
Vector 168 Occ=0.000000D+00 E= 6.759512D-01
MO Center= -2.7D-01, 1.4D+00, -2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 17.541548 10 C s 97 15.901388 4 C s
101 -11.825786 4 C s 340 11.344355 11 C s
68 -9.547669 3 C s 375 9.505476 12 C py
130 -8.910738 5 C s 72 8.745462 3 C s
344 7.371890 11 C s 288 6.853987 9 C py
Vector 169 Occ=0.000000D+00 E= 6.872462D-01
MO Center= -8.9D-01, -2.0D-01, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.858822 4 C s 315 -15.610413 10 C s
311 13.917314 10 C s 130 12.284564 5 C s
73 -10.631972 3 C px 72 -9.183891 3 C s
190 -8.981052 7 C py 282 -8.198855 9 C s
189 -7.498289 7 C px 39 7.366944 2 C s
Vector 170 Occ=0.000000D+00 E= 6.935695D-01
MO Center= -1.9D-01, 1.2D-01, -2.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -2.312141 12 C pz 162 2.216465 6 C pz
347 1.037387 11 C pz 191 -1.014896 7 C pz
270 0.870257 8 Br fyyz 289 0.747144 9 C pz
318 -0.720923 10 C pz 42 0.693460 2 C pz
251 -0.682145 8 Br dyz 245 0.635179 8 Br dyz
Vector 171 Occ=0.000000D+00 E= 6.966364D-01
MO Center= 2.2D-02, -3.2D-01, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.375805 5 C s 282 8.075964 9 C s
184 -7.811191 7 C s 317 6.938750 10 C py
287 -6.278717 9 C px 375 6.276671 12 C py
161 -5.638313 6 C py 315 -5.535164 10 C s
345 -5.232516 11 C px 346 -5.110040 11 C py
Vector 172 Occ=0.000000D+00 E= 7.065205D-01
MO Center= -3.2D-01, -7.2D-02, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.116862 10 C s 315 -10.573782 10 C s
68 8.913686 3 C s 130 7.052960 5 C s
369 -6.613487 12 C s 340 -6.225980 11 C s
373 6.205950 12 C s 188 6.087831 7 C s
161 -5.821974 6 C py 101 5.729898 4 C s
Vector 173 Occ=0.000000D+00 E= 7.142127D-01
MO Center= 5.8D-01, -2.1D-01, -3.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.712930 6 C s 282 -8.907651 9 C s
288 6.452240 9 C py 190 -6.109752 7 C py
315 -5.699580 10 C s 130 5.324907 5 C s
432 5.141336 17 H s 189 4.732626 7 C px
287 -4.734650 9 C px 186 -4.204594 7 C py
Vector 174 Occ=0.000000D+00 E= 7.236865D-01
MO Center= -4.4D-01, 4.0D-01, -4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.996033 6 C pz 376 -0.988411 12 C pz
372 0.924501 12 C pz 129 -0.872380 5 C pz
71 0.703086 3 C pz 343 -0.629717 11 C pz
267 -0.604717 8 Br fxyz 42 -0.572978 2 C pz
249 0.536743 8 Br dxz 243 -0.530059 8 Br dxz
Vector 175 Occ=0.000000D+00 E= 7.277124D-01
MO Center= 5.1D-01, -5.1D-01, -5.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.940750 7 C px 184 -8.269610 7 C s
210 -7.803000 8 Br s 315 -7.379284 10 C s
282 6.858581 9 C s 188 5.714894 7 C s
161 -5.441267 6 C py 311 5.337758 10 C s
373 5.012506 12 C s 345 4.916997 11 C px
Vector 176 Occ=0.000000D+00 E= 7.365807D-01
MO Center= -1.0D+00, 3.4D-01, -5.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 1.035197 7 C pz 285 -0.849534 9 C pz
42 -0.669032 2 C pz 158 -0.648859 6 C pz
71 0.626374 3 C pz 191 0.607730 7 C pz
372 0.557862 12 C pz 249 0.537336 8 Br dxz
100 0.461783 4 C pz 343 0.441047 11 C pz
Vector 177 Occ=0.000000D+00 E= 7.461927D-01
MO Center= -1.5D+00, 3.2D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.827569 7 C px 68 2.875692 3 C s
162 2.766498 6 C pz 376 -2.644848 12 C pz
184 -2.229908 7 C s 128 -2.082262 5 C py
315 2.073968 10 C s 374 1.992841 12 C px
317 1.920880 10 C py 344 1.925757 11 C s
Vector 178 Occ=0.000000D+00 E= 7.473040D-01
MO Center= -1.6D-01, 4.6D-01, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.953123 7 C px 68 7.116716 3 C s
315 6.451474 10 C s 101 -5.280461 4 C s
128 -5.134099 5 C py 317 5.100067 10 C py
344 5.078435 11 C s 340 -5.038605 11 C s
98 4.765253 4 C px 184 -4.758623 7 C s
Vector 179 Occ=0.000000D+00 E= 7.634095D-01
MO Center= 3.0D-01, -3.5D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.216320 7 C px 160 -7.886259 6 C px
210 -7.612738 8 Br s 374 7.369460 12 C px
311 -6.832974 10 C s 371 -6.785494 12 C py
342 -6.271818 11 C py 157 5.741992 6 C py
282 5.499548 9 C s 41 -5.120282 2 C py
Vector 180 Occ=0.000000D+00 E= 7.734802D-01
MO Center= -9.2D-01, -3.8D-02, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.711109 2 C s 340 -10.038187 11 C s
155 9.760639 6 C s 126 -9.141741 5 C s
369 -8.769785 12 C s 101 5.110422 4 C s
130 4.995826 5 C s 342 4.907243 11 C py
97 4.876814 4 C s 312 -4.761180 10 C px
Vector 181 Occ=0.000000D+00 E= 7.759407D-01
MO Center= 4.4D-01, -2.6D-01, -3.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.034521 6 C pz 191 -2.472240 7 C pz
376 -2.123438 12 C pz 158 -1.514031 6 C pz
289 1.238466 9 C pz 187 1.198230 7 C pz
270 -1.166059 8 Br fyyz 372 1.072240 12 C pz
347 0.966944 11 C pz 267 -0.937808 8 Br fxyz
Vector 182 Occ=0.000000D+00 E= 7.822907D-01
MO Center= -4.2D-01, 1.5D-02, -3.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.370127 2 C s 68 -10.120060 3 C s
184 9.543010 7 C s 282 -9.029199 9 C s
97 8.323241 4 C s 126 -7.603648 5 C s
157 5.616606 6 C py 311 5.412537 10 C s
312 5.035708 10 C px 283 4.839617 9 C px
Vector 183 Occ=0.000000D+00 E= 7.932509D-01
MO Center= -8.4D-01, 1.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 13.791720 11 C s 369 -13.048543 12 C s
155 12.568463 6 C s 184 -11.374333 7 C s
311 -11.317636 10 C s 282 9.269073 9 C s
39 8.496004 2 C s 315 -8.443138 10 C s
126 -5.462354 5 C s 41 5.273573 2 C py
Vector 184 Occ=0.000000D+00 E= 8.001415D-01
MO Center= -5.9D-01, -2.3D-01, -4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.805018 5 C s 97 -6.636647 4 C s
157 -5.172482 6 C py 315 -4.894439 10 C s
184 -4.582500 7 C s 101 4.553639 4 C s
156 -4.092202 6 C px 344 -3.973119 11 C s
39 3.904872 2 C s 374 -3.895570 12 C px
Vector 185 Occ=0.000000D+00 E= 8.148839D-01
MO Center= 2.6D-01, 6.3D-01, 3.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.768085 5 C s 184 -5.460731 7 C s
315 -4.517833 10 C s 97 -3.520395 4 C s
130 3.431485 5 C s 160 -3.410494 6 C px
155 3.026211 6 C s 101 2.938492 4 C s
44 -2.904197 2 C px 374 2.859059 12 C px
Vector 186 Occ=0.000000D+00 E= 8.156452D-01
MO Center= -1.1D-01, 6.6D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.843028 6 C pz 219 -1.824728 8 Br pz
270 1.828036 8 Br fyyz 265 1.328452 8 Br fxxz
184 -1.310167 7 C s 126 1.237588 5 C s
191 -1.224418 7 C pz 315 -1.121699 10 C s
216 -0.948936 8 Br pz 160 -0.939538 6 C px
Vector 187 Occ=0.000000D+00 E= 8.327970D-01
MO Center= 3.8D-01, 3.4D-01, -8.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.311341 8 Br fyyz 100 0.915610 4 C pz
265 -0.890230 8 Br fxxz 71 -0.829296 3 C pz
376 -0.719726 12 C pz 46 0.642820 2 C pz
267 -0.618644 8 Br fxyz 42 0.541792 2 C pz
249 0.509092 8 Br dxz 251 0.505987 8 Br dyz
Vector 188 Occ=0.000000D+00 E= 8.508898D-01
MO Center= -8.0D-01, -5.2D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.360388 7 C s 155 -8.106680 6 C s
315 6.218334 10 C s 342 5.773528 11 C py
126 5.679772 5 C s 311 5.597885 10 C s
284 -5.556124 9 C py 68 -5.231178 3 C s
101 -4.844883 4 C s 287 4.861410 9 C px
Vector 189 Occ=0.000000D+00 E= 8.645389D-01
MO Center= -7.6D-01, 1.3D+00, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.391754 12 C s 184 8.813237 7 C s
126 -8.020744 5 C s 155 -7.275863 6 C s
41 6.919118 2 C py 99 -6.903281 4 C py
128 -5.500004 5 C py 97 5.303466 4 C s
70 5.031599 3 C py 69 5.001699 3 C px
Vector 190 Occ=0.000000D+00 E= 8.851321D-01
MO Center= 7.7D-01, -8.1D-01, -3.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.082160 8 Br fxyz 314 1.083521 10 C pz
285 -1.056707 9 C pz 162 -0.978724 6 C pz
158 0.911851 6 C pz 144 0.507842 5 C dyz
191 0.490850 7 C pz 327 0.484047 10 C dxz
133 0.480035 5 C pz 448 -0.476590 18 H pz
Vector 191 Occ=0.000000D+00 E= 8.875144D-01
MO Center= 1.0D-01, 3.5D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.153538 8 Br pz 265 -2.396234 8 Br fxxz
270 -1.785945 8 Br fyyz 216 1.638253 8 Br pz
272 -1.117776 8 Br fzzz 225 1.092990 8 Br pz
100 -1.009541 4 C pz 71 0.957630 3 C pz
262 -0.893753 8 Br fzzz 249 0.834184 8 Br dxz
Vector 192 Occ=0.000000D+00 E= 8.973605D-01
MO Center= -1.2D+00, 6.4D-01, -6.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.242038 2 C py 68 -9.268309 3 C s
370 -7.942734 12 C px 184 -7.117339 7 C s
101 7.008021 4 C s 40 6.446788 2 C px
315 -6.221264 10 C s 14 5.876182 1 O s
189 -5.458352 7 C px 156 -5.402339 6 C px
Vector 193 Occ=0.000000D+00 E= 9.237087D-01
MO Center= 6.1D-01, -2.0D-01, -4.8D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -9.812740 11 C s 311 9.557828 10 C s
155 8.060267 6 C s 210 6.632352 8 Br s
185 5.551365 7 C px 371 -5.469102 12 C py
128 5.253897 5 C py 247 -5.075406 8 Br dxx
39 5.002510 2 C s 209 4.782025 8 Br s
Vector 194 Occ=0.000000D+00 E= 9.318783D-01
MO Center= -7.8D-01, 9.4D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.230298 3 C s 155 8.118630 6 C s
39 -7.221558 2 C s 97 -6.623870 4 C s
70 -5.491627 3 C py 369 4.894592 12 C s
40 -4.302856 2 C px 342 -4.239473 11 C py
189 -3.720691 7 C px 128 3.627775 5 C py
Vector 195 Occ=0.000000D+00 E= 9.432622D-01
MO Center= -1.0D-01, -9.6D-01, -3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.550845 9 C s 184 -9.994523 7 C s
315 -8.892548 10 C s 340 7.646041 11 C s
284 5.020764 9 C py 311 -5.039438 10 C s
130 4.933238 5 C s 186 4.878728 7 C py
313 -4.901633 10 C py 72 -4.812373 3 C s
Vector 196 Occ=0.000000D+00 E= 9.567836D-01
MO Center= -8.3D-01, -3.7D-03, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.402822 8 Br pz 42 1.151106 2 C pz
372 -1.058213 12 C pz 272 -0.982626 8 Br fzzz
270 -0.930908 8 Br fyyz 71 -0.841977 3 C pz
285 -0.794733 9 C pz 216 0.743012 8 Br pz
225 0.715320 8 Br pz 327 0.696039 10 C dxz
Vector 197 Occ=0.000000D+00 E= 9.656259D-01
MO Center= 5.4D-01, 5.5D-01, -3.0D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.199297 5 C py 155 7.332581 6 C s
156 5.821554 6 C px 157 5.266343 6 C py
98 -5.213779 4 C px 14 -5.106659 1 O s
370 5.010476 12 C px 218 -4.234139 8 Br py
185 -4.043534 7 C px 39 3.827129 2 C s
Vector 198 Occ=0.000000D+00 E= 9.804686D-01
MO Center= -6.3D-01, 8.1D-02, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.309761 7 C s 282 -7.455294 9 C s
40 6.674381 2 C px 14 6.146823 1 O s
157 5.829525 6 C py 210 -5.499835 8 Br s
371 -5.203873 12 C py 340 -5.028709 11 C s
185 -4.810946 7 C px 44 4.697023 2 C px
Vector 199 Occ=0.000000D+00 E= 9.845740D-01
MO Center= 2.1D+00, -8.2D-01, 3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.865211 8 Br pz 272 -5.498057 8 Br fzzz
216 5.206144 8 Br pz 270 -5.199216 8 Br fyyz
225 5.119595 8 Br pz 265 -4.315232 8 Br fxxz
255 -2.872455 8 Br fxxz 260 -2.846369 8 Br fyyz
262 -2.840197 8 Br fzzz 191 -2.771183 7 C pz
Vector 200 Occ=0.000000D+00 E= 9.880089D-01
MO Center= -4.3D-01, 1.1D-01, -4.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.383175 6 C pz 187 1.376989 7 C pz
265 -1.319816 8 Br fxxz 191 -1.180570 7 C pz
372 -1.177126 12 C pz 343 1.026177 11 C pz
376 -1.012642 12 C pz 285 -0.856120 9 C pz
171 -0.828713 6 C dxz 428 0.727969 16 H pz
Vector 201 Occ=0.000000D+00 E= 1.003362D+00
MO Center= -9.3D-01, 2.2D-01, -5.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.656593 11 C s 371 11.103187 12 C py
68 9.017051 3 C s 315 -8.782282 10 C s
369 -8.407818 12 C s 370 7.731188 12 C px
186 -7.573484 7 C py 342 7.557434 11 C py
39 -7.151210 2 C s 40 -6.177910 2 C px
Vector 202 Occ=0.000000D+00 E= 1.010989D+00
MO Center= -2.8D-01, -3.6D-01, -3.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.204271 6 C s 97 -10.346121 4 C s
184 -8.999514 7 C s 39 -7.269063 2 C s
189 7.124484 7 C px 186 -6.638474 7 C py
283 -6.427218 9 C px 156 5.723222 6 C px
128 5.515737 5 C py 369 4.553029 12 C s
Vector 203 Occ=0.000000D+00 E= 1.026523D+00
MO Center= -8.0D-01, 3.2D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.757919 2 C s 68 -14.625583 3 C s
311 14.439293 10 C s 282 -13.215480 9 C s
97 12.964294 4 C s 184 11.648280 7 C s
369 -11.542790 12 C s 126 -10.550570 5 C s
340 -10.486478 11 C s 185 -8.260028 7 C px
Vector 204 Occ=0.000000D+00 E= 1.032548D+00
MO Center= -9.9D-01, -4.8D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.671016 10 C pz 162 1.613775 6 C pz
343 1.586340 11 C pz 376 -1.206756 12 C pz
71 -1.013493 3 C pz 329 -0.947183 10 C dyz
42 0.936008 2 C pz 358 -0.879074 11 C dyz
267 0.863901 8 Br fxyz 158 -0.764200 6 C pz
Vector 205 Occ=0.000000D+00 E= 1.044955D+00
MO Center= -4.0D-01, 1.9D+00, -3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.002311 4 C pz 129 -1.617074 5 C pz
71 -1.495080 3 C pz 144 -0.879497 5 C dyz
104 -0.868593 4 C pz 408 0.788893 14 H pz
86 -0.739822 3 C dyz 115 -0.696208 4 C dyz
428 0.688851 16 H pz 270 -0.685308 8 Br fyyz
Vector 206 Occ=0.000000D+00 E= 1.062815D+00
MO Center= -3.2D+00, 1.1D+00, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.747700 7 C s 282 -9.073319 9 C s
369 8.939001 12 C s 340 -8.613525 11 C s
14 -7.385811 1 O s 311 6.735233 10 C s
44 -6.614719 2 C px 155 -4.595355 6 C s
39 4.288674 2 C s 315 4.085191 10 C s
Vector 207 Occ=0.000000D+00 E= 1.078930D+00
MO Center= -8.8D-01, -1.6D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.923298 6 C pz 187 -2.790057 7 C pz
285 2.077632 9 C pz 372 -2.079332 12 C pz
129 -1.755506 5 C pz 210 -1.550569 8 Br s
343 1.521933 11 C pz 314 -1.468002 10 C pz
265 1.294930 8 Br fxxz 46 1.219087 2 C pz
Vector 208 Occ=0.000000D+00 E= 1.081965D+00
MO Center= 1.6D+00, -2.0D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 20.445002 8 Br s 189 -15.411135 7 C px
369 -14.276938 12 C s 311 -9.825134 10 C s
156 -8.221679 6 C px 282 7.518196 9 C s
370 -7.314719 12 C px 188 -7.203302 7 C s
223 -6.899692 8 Br px 155 6.605787 6 C s
Vector 209 Occ=0.000000D+00 E= 1.087892D+00
MO Center= -6.9D-01, 5.6D-01, -4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.993645 12 C dyz 173 0.979152 6 C dyz
129 -0.923913 5 C pz 343 0.889549 11 C pz
100 0.860864 4 C pz 418 -0.842610 15 H pz
372 -0.786791 12 C pz 158 0.705553 6 C pz
115 0.662328 4 C dyz 327 0.617368 10 C dxz
Vector 210 Occ=0.000000D+00 E= 1.095687D+00
MO Center= 3.9D-01, -5.9D-03, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.650936 3 C s 155 -12.678445 6 C s
210 -12.065710 8 Br s 97 -11.284780 4 C s
370 8.639804 12 C px 39 -7.666822 2 C s
223 7.496194 8 Br px 126 7.232274 5 C s
184 7.009133 7 C s 41 -6.732055 2 C py
Vector 211 Occ=0.000000D+00 E= 1.112450D+00
MO Center= -8.0D-01, -1.3D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.269052 2 C pz 265 -1.236733 8 Br fxxz
267 -1.082198 8 Br fxyz 298 1.075750 9 C dxz
42 1.034628 2 C pz 55 1.033903 2 C dxz
376 -0.974586 12 C pz 285 -0.913123 9 C pz
314 0.870968 10 C pz 202 -0.853055 7 C dyz
Vector 212 Occ=0.000000D+00 E= 1.122227D+00
MO Center= -5.6D-01, 6.0D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 11.349032 12 C s 39 -8.913154 2 C s
156 8.465147 6 C px 340 -7.828382 11 C s
184 -6.701168 7 C s 97 -5.986953 4 C s
186 -5.304151 7 C py 223 -4.115381 8 Br px
341 -4.067803 11 C px 128 4.012911 5 C py
Vector 213 Occ=0.000000D+00 E= 1.129003D+00
MO Center= -8.7D-01, 6.2D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.009105 2 C s 184 -9.755051 7 C s
155 9.594638 6 C s 68 -9.473756 3 C s
370 9.017354 12 C px 186 -8.685645 7 C py
371 -8.446865 12 C py 156 8.252225 6 C px
369 -7.899220 12 C s 10 -7.289097 1 O s
Vector 214 Occ=0.000000D+00 E= 1.133202D+00
MO Center= -2.9D-01, 8.4D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.450579 5 C s 97 -23.510602 4 C s
68 23.309741 3 C s 155 -20.481708 6 C s
127 -13.371747 5 C px 99 10.933659 4 C py
157 -9.305348 6 C py 41 -9.009585 2 C py
70 -7.667548 3 C py 184 -6.282367 7 C s
Vector 215 Occ=0.000000D+00 E= 1.138909D+00
MO Center= -2.7D+00, 9.9D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.707538 2 C pz 376 -2.669223 12 C pz
13 1.951496 1 O pz 372 1.900504 12 C pz
158 -1.783928 6 C pz 17 -1.385134 1 O pz
187 1.232593 7 C pz 42 -1.172394 2 C pz
75 -1.098790 3 C pz 340 1.041195 11 C s
Vector 216 Occ=0.000000D+00 E= 1.143165D+00
MO Center= -8.3D-01, 1.9D-02, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.406461 11 C s 155 -15.228721 6 C s
282 14.028192 9 C s 311 -10.688978 10 C s
97 -10.549335 4 C s 370 10.526175 12 C px
371 8.021506 12 C py 126 7.632388 5 C s
184 -7.287016 7 C s 156 7.148000 6 C px
Vector 217 Occ=0.000000D+00 E= 1.155797D+00
MO Center= -9.7D-01, -6.4D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.140738 2 C s 282 -10.350447 9 C s
210 7.464455 8 Br s 315 6.399970 10 C s
126 -6.266401 5 C s 370 6.257292 12 C px
41 -5.930353 2 C py 97 5.887925 4 C s
371 -5.585222 12 C py 223 -5.291160 8 Br px
Vector 218 Occ=0.000000D+00 E= 1.159237D+00
MO Center= -3.3D-01, -3.7D-01, -3.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.872597 8 Br fxxz 219 -1.634832 8 Br pz
187 -1.427589 7 C pz 162 -1.133047 6 C pz
356 -1.125324 11 C dxz 376 1.109640 12 C pz
200 -0.929178 7 C dxz 158 0.900609 6 C pz
216 -0.862196 8 Br pz 249 -0.845194 8 Br dxz
Vector 219 Occ=0.000000D+00 E= 1.165695D+00
MO Center= -5.8D-01, 7.1D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.747337 4 C s 39 10.883772 2 C s
184 -8.194961 7 C s 370 7.436432 12 C px
369 -6.863658 12 C s 282 6.607322 9 C s
156 5.956184 6 C px 315 -4.994557 10 C s
41 -4.814758 2 C py 371 -4.806338 12 C py
Vector 220 Occ=0.000000D+00 E= 1.171730D+00
MO Center= -7.4D-01, -6.7D-03, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 17.599402 12 C s 126 15.009716 5 C s
340 -12.500422 11 C s 155 -12.121016 6 C s
184 10.686504 7 C s 282 -6.950754 9 C s
39 -5.417671 2 C s 342 -5.116362 11 C py
127 -5.024458 5 C px 341 -4.647892 11 C px
Vector 221 Occ=0.000000D+00 E= 1.176120D+00
MO Center= -6.9D-01, -5.4D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.762228 10 C s 340 -19.784690 11 C s
282 -17.162415 9 C s 126 16.119753 5 C s
369 14.603192 12 C s 97 -12.193431 4 C s
313 11.497208 10 C py 155 -11.398996 6 C s
184 10.907161 7 C s 39 -10.126064 2 C s
Vector 222 Occ=0.000000D+00 E= 1.203773D+00
MO Center= -4.9D-01, -2.2D-02, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.179877 9 C s 311 -17.074234 10 C s
340 14.017111 11 C s 369 -10.957971 12 C s
39 10.558079 2 C s 184 -9.544850 7 C s
186 8.101533 7 C py 155 7.594359 6 C s
189 -7.378218 7 C px 160 6.753832 6 C px
Vector 223 Occ=0.000000D+00 E= 1.210002D+00
MO Center= -4.4D-01, 6.7D-01, -3.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.633161 12 C s 155 -16.813993 6 C s
126 -12.985623 5 C s 156 12.695061 6 C px
340 -10.854499 11 C s 370 10.706934 12 C px
39 10.264481 2 C s 282 -10.002703 9 C s
311 9.473518 10 C s 371 -9.102722 12 C py
Vector 224 Occ=0.000000D+00 E= 1.218031D+00
MO Center= -9.0D-01, 4.9D-01, -2.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.946294 2 C s 57 -1.672928 2 C dyz
370 1.494872 12 C px 144 -1.469433 5 C dyz
202 -1.469590 7 C dyz 155 -1.375996 6 C s
41 -1.364502 2 C py 358 -1.244491 11 C dyz
162 -1.203467 6 C pz 376 1.078971 12 C pz
Vector 225 Occ=0.000000D+00 E= 1.220039D+00
MO Center= -1.4D+00, 1.1D+00, -8.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.189099 6 C s 39 15.777580 2 C s
370 14.249725 12 C px 41 -12.628262 2 C py
68 11.730003 3 C s 340 8.271358 11 C s
14 -5.937125 1 O s 369 -5.478143 12 C s
69 -4.761348 3 C px 44 -4.610201 2 C px
Vector 226 Occ=0.000000D+00 E= 1.229055D+00
MO Center= 4.6D-02, 2.1D-01, -2.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -19.423001 12 C s 282 19.279341 9 C s
186 15.777030 7 C py 184 14.139332 7 C s
156 -13.488955 6 C px 189 11.244044 7 C px
157 10.617446 6 C py 39 9.219826 2 C s
97 -8.090019 4 C s 160 -7.159599 6 C px
Vector 227 Occ=0.000000D+00 E= 1.245052D+00
MO Center= -5.1D-01, -1.2D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.308541 5 C s 97 -10.631207 4 C s
156 -9.776793 6 C px 369 -9.511509 12 C s
370 -9.122149 12 C px 155 8.161151 6 C s
68 7.260357 3 C s 184 5.827967 7 C s
40 -4.927046 2 C px 185 4.651040 7 C px
Vector 228 Occ=0.000000D+00 E= 1.249689D+00
MO Center= -6.6D-01, 4.8D-01, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.473181 4 C s 369 -25.950682 12 C s
68 -23.552383 3 C s 39 21.060573 2 C s
157 20.190674 6 C py 371 -19.730626 12 C py
184 18.282561 7 C s 126 -16.544837 5 C s
186 14.961271 7 C py 40 14.104203 2 C px
Vector 229 Occ=0.000000D+00 E= 1.266393D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 1.877392 9 C s 311 -1.603497 10 C s
369 -1.583599 12 C s 142 -1.569613 5 C dxz
84 -1.360580 3 C dxz 376 1.242702 12 C pz
155 1.174476 6 C s 55 1.144648 2 C dxz
372 -1.131183 12 C pz 185 1.125284 7 C px
Vector 230 Occ=0.000000D+00 E= 1.269001D+00
MO Center= -7.2D-01, 2.1D-01, -5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 30.064532 9 C s 311 -25.733434 10 C s
369 -24.995541 12 C s 155 19.989705 6 C s
185 18.262371 7 C px 184 -18.082664 7 C s
340 17.660309 11 C s 157 -17.111830 6 C py
156 -15.762590 6 C px 370 -14.714261 12 C px
Vector 231 Occ=0.000000D+00 E= 1.275681D+00
MO Center= -1.0D+00, 4.7D-01, -5.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 27.333910 6 C s 68 -19.733742 3 C s
369 -19.684801 12 C s 126 -18.547701 5 C s
39 15.312254 2 C s 40 14.369495 2 C px
97 14.251337 4 C s 370 -11.537018 12 C px
371 -10.953828 12 C py 156 -9.842834 6 C px
Vector 232 Occ=0.000000D+00 E= 1.288409D+00
MO Center= -1.0D+00, -2.6D-01, -6.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 38.111142 7 C s 340 -36.925511 11 C s
157 25.377223 6 C py 371 -21.362014 12 C py
126 -19.949533 5 C s 311 19.937959 10 C s
282 -17.658375 9 C s 185 -16.410014 7 C px
39 15.094392 2 C s 155 -13.916080 6 C s
Vector 233 Occ=0.000000D+00 E= 1.300938D+00
MO Center= -8.3D-01, 1.0D-01, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.944589 9 C dxz 84 -1.576105 3 C dxz
387 1.579729 12 C dyz 327 1.524216 10 C dxz
113 -1.333017 4 C dxz 173 -1.063074 6 C dyz
202 0.662080 7 C dyz 385 0.581377 12 C dxz
42 -0.529118 2 C pz 57 -0.511157 2 C dyz
Vector 234 Occ=0.000000D+00 E= 1.308076D+00
MO Center= -7.1D-01, 7.1D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.821406 7 C s 155 -14.422757 6 C s
39 -12.644931 2 C s 157 11.943781 6 C py
97 10.837688 4 C s 185 -10.516117 7 C px
369 7.543279 12 C s 98 -7.291313 4 C px
315 7.225544 10 C s 69 -6.407863 3 C px
Vector 235 Occ=0.000000D+00 E= 1.311120D+00
MO Center= -2.3D-01, -3.7D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 19.637268 12 C s 126 7.938973 5 C s
342 -7.225760 11 C py 311 -7.141742 10 C s
97 -5.610756 4 C s 312 5.185915 10 C px
340 -4.330329 11 C s 39 -3.759015 2 C s
68 -3.708224 3 C s 130 -3.606790 5 C s
Vector 236 Occ=0.000000D+00 E= 1.321586D+00
MO Center= -6.1D-01, 3.2D-01, -4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.686881 3 C dyz 329 -1.593156 10 C dyz
376 -1.472568 12 C pz 265 1.455657 8 Br fxxz
171 1.279370 6 C dxz 162 1.138722 6 C pz
115 -1.091298 4 C dyz 327 1.084139 10 C dxz
358 -0.993056 11 C dyz 57 0.916179 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.326262D+00
MO Center= -9.1D-01, 8.6D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.878409 6 C s 39 -9.507468 2 C s
68 9.409047 3 C s 315 -7.465342 10 C s
101 6.158695 4 C s 369 6.086351 12 C s
40 -5.519066 2 C px 126 -5.472058 5 C s
344 -5.089075 11 C s 184 4.579308 7 C s
Vector 238 Occ=0.000000D+00 E= 1.341786D+00
MO Center= -7.0D-01, -3.5D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.168038 7 C s 311 12.409687 10 C s
126 -11.998264 5 C s 282 -10.728326 9 C s
157 10.160457 6 C py 315 -9.112447 10 C s
156 -8.137993 6 C px 283 8.050185 9 C px
130 7.720957 5 C s 41 7.374142 2 C py
Vector 239 Occ=0.000000D+00 E= 1.353837D+00
MO Center= -1.7D-01, 4.0D-01, -2.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.347857 5 C py 156 10.261942 6 C px
126 -6.490016 5 C s 185 -5.879689 7 C px
98 -5.779222 4 C px 39 -5.464537 2 C s
97 -5.375100 4 C s 184 4.919141 7 C s
68 4.419221 3 C s 70 -4.107725 3 C py
Vector 240 Occ=0.000000D+00 E= 1.360252D+00
MO Center= -7.3D-01, 1.3D-01, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.783959 7 C dyz 162 1.727747 6 C pz
358 1.661394 11 C dyz 385 1.580939 12 C dxz
144 -1.399953 5 C dyz 113 1.357347 4 C dxz
327 -1.180427 10 C dxz 158 -1.055133 6 C pz
267 1.051240 8 Br fxyz 191 -0.984401 7 C pz
Vector 241 Occ=0.000000D+00 E= 1.372243D+00
MO Center= -4.3D-01, 3.1D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 28.047835 6 C s 97 16.029155 4 C s
126 -14.310445 5 C s 369 -13.767509 12 C s
311 -12.995211 10 C s 186 -11.919925 7 C py
68 -8.274833 3 C s 283 -8.268338 9 C px
315 7.371890 10 C s 185 6.000466 7 C px
Vector 242 Occ=0.000000D+00 E= 1.377960D+00
MO Center= -5.7D-01, 5.1D-01, -4.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.716805 3 C s 39 19.792545 2 C s
126 -19.304735 5 C s 155 17.432760 6 C s
340 -12.607704 11 C s 371 -11.951845 12 C py
156 11.558034 6 C px 40 11.157853 2 C px
97 10.892571 4 C s 311 8.274013 10 C s
Vector 243 Occ=0.000000D+00 E= 1.389995D+00
MO Center= -4.8D-01, 9.7D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.070892 10 C s 312 7.454710 10 C px
342 -6.788605 11 C py 340 -6.667736 11 C s
283 6.626339 9 C px 128 6.117826 5 C py
184 -5.805633 7 C s 69 -5.706249 3 C px
98 -5.521219 4 C px 282 -5.130441 9 C s
Vector 244 Occ=0.000000D+00 E= 1.396821D+00
MO Center= -8.9D-01, -2.7D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.455602 4 C s 68 -14.116034 3 C s
126 -8.710547 5 C s 282 6.725371 9 C s
40 5.553265 2 C px 39 5.498919 2 C s
99 -5.456421 4 C py 371 -4.813967 12 C py
70 4.228862 3 C py 127 4.075395 5 C px
Vector 245 Occ=0.000000D+00 E= 1.404364D+00
MO Center= -1.4D-01, -6.1D-01, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 15.386421 12 C px 342 14.770938 11 C py
312 -12.889207 10 C px 283 -11.448824 9 C px
126 10.624424 5 C s 155 -9.337683 6 C s
186 -8.230958 7 C py 156 8.054238 6 C px
157 -7.212433 6 C py 189 -7.229115 7 C px
Vector 246 Occ=0.000000D+00 E= 1.426098D+00
MO Center= -9.5D-01, 4.8D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.776634 6 C s 184 -16.774915 7 C s
369 -11.206363 12 C s 126 8.596722 5 C s
39 -8.305074 2 C s 185 7.877735 7 C px
157 -7.529484 6 C py 340 -7.245486 11 C s
311 6.487011 10 C s 98 -5.983080 4 C px
Vector 247 Occ=0.000000D+00 E= 1.437012D+00
MO Center= -7.7D-01, -1.2D-02, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.382227 8 Br fxxz 200 2.252992 7 C dxz
356 -1.838683 11 C dxz 387 -1.673951 12 C dyz
86 1.256029 3 C dyz 300 1.093787 9 C dyz
42 1.062256 2 C pz 55 1.020020 2 C dxz
219 0.992903 8 Br pz 115 -0.958758 4 C dyz
Vector 248 Occ=0.000000D+00 E= 1.450978D+00
MO Center= -1.1D+00, 8.9D-01, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.053823 4 C s 282 -8.664208 9 C s
40 -6.750278 2 C px 369 6.117693 12 C s
10 -5.655354 1 O s 370 5.539720 12 C px
340 5.296968 11 C s 14 -4.158916 1 O s
155 -4.075160 6 C s 312 4.090927 10 C px
Vector 249 Occ=0.000000D+00 E= 1.456038D+00
MO Center= -1.7D+00, 5.2D-01, -8.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.484591 3 C s 340 -9.819471 11 C s
39 -7.893034 2 C s 155 6.919194 6 C s
184 -4.510353 7 C s 189 3.657039 7 C px
14 3.589703 1 O s 313 3.509471 10 C py
287 -3.305801 9 C px 371 -3.273797 12 C py
Vector 250 Occ=0.000000D+00 E= 1.469411D+00
MO Center= -2.0D+00, 3.0D-01, -9.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -18.939796 12 C s 39 17.452478 2 C s
371 -12.274314 12 C py 184 10.183321 7 C s
41 -8.481062 2 C py 157 7.045106 6 C py
40 6.843385 2 C px 68 -6.617348 3 C s
282 -4.852780 9 C s 69 -4.560500 3 C px
Vector 251 Occ=0.000000D+00 E= 1.479474D+00
MO Center= -8.7D-01, 3.9D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.963160 5 C py 282 -10.679401 9 C s
157 10.621445 6 C py 371 -10.224737 12 C py
41 -9.861717 2 C py 156 9.758765 6 C px
184 9.466953 7 C s 370 8.264184 12 C px
340 8.049294 11 C s 99 6.876994 4 C py
Vector 252 Occ=0.000000D+00 E= 1.483008D+00
MO Center= -1.1D+00, 1.2D+00, -5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.983366 3 C s 39 -23.041574 2 C s
184 -12.094872 7 C s 97 -11.630439 4 C s
40 -10.786833 2 C px 10 -8.472753 1 O s
282 8.040250 9 C s 70 -6.835384 3 C py
371 6.753705 12 C py 369 6.595501 12 C s
Vector 253 Occ=0.000000D+00 E= 1.492712D+00
MO Center= -8.0D-01, 5.5D-01, -5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.330421 4 C dyz 300 1.981966 9 C dyz
86 -1.964611 3 C dyz 329 -1.652521 10 C dyz
202 1.390416 7 C dyz 57 -1.372681 2 C dyz
358 -1.340470 11 C dyz 142 -1.331936 5 C dxz
144 1.311901 5 C dyz 104 1.000939 4 C pz
Vector 254 Occ=0.000000D+00 E= 1.495221D+00
MO Center= -8.1D-01, 1.9D-02, -5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.962103 10 C dyz 356 -1.956041 11 C dxz
142 -1.775856 5 C dxz 113 1.731596 4 C dxz
162 1.734584 6 C pz 376 -1.700916 12 C pz
84 1.457143 3 C dxz 300 -1.431344 9 C dyz
327 1.430958 10 C dxz 115 1.256145 4 C dyz
Vector 255 Occ=0.000000D+00 E= 1.500348D+00
MO Center= -6.4D-01, -1.0D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.630386 7 C s 282 -13.879815 9 C s
157 -9.495375 6 C py 369 -9.261680 12 C s
39 7.411826 2 C s 186 -6.972977 7 C py
284 -6.032156 9 C py 371 6.020749 12 C py
128 -5.936457 5 C py 311 4.949280 10 C s
Vector 256 Occ=0.000000D+00 E= 1.507757D+00
MO Center= -8.7D-01, 2.0D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.214475 6 C s 370 -8.590526 12 C px
282 7.908096 9 C s 340 -6.322189 11 C s
371 -6.077150 12 C py 156 -4.790822 6 C px
342 -4.320181 11 C py 68 4.210292 3 C s
157 4.029313 6 C py 41 3.443542 2 C py
Vector 257 Occ=0.000000D+00 E= 1.534981D+00
MO Center= -4.6D-01, 1.7D+00, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.023697 12 C px 156 18.074582 6 C px
184 -14.175476 7 C s 128 12.281861 5 C py
97 -11.874905 4 C s 41 -11.612311 2 C py
340 10.702211 11 C s 369 -9.504359 12 C s
68 9.276169 3 C s 315 -8.399852 10 C s
Vector 258 Occ=0.000000D+00 E= 1.549090D+00
MO Center= -1.3D+00, -9.7D-01, -7.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 36.797842 6 C s 369 -28.677706 12 C s
39 16.568879 2 C s 370 -14.728197 12 C px
126 -12.793633 5 C s 101 12.297070 4 C s
68 -11.413321 3 C s 156 -11.463328 6 C px
97 11.273782 4 C s 315 -11.251976 10 C s
Vector 259 Occ=0.000000D+00 E= 1.558159D+00
MO Center= -4.4D-01, 1.7D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 24.131807 6 C px 370 22.723900 12 C px
369 16.461020 12 C s 186 -13.322708 7 C py
342 12.249080 11 C py 126 -10.646901 5 C s
155 -9.832036 6 C s 311 8.695649 10 C s
371 8.288669 12 C py 97 7.223285 4 C s
Vector 260 Occ=0.000000D+00 E= 1.567944D+00
MO Center= -9.0D-01, 5.0D-02, -5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 42.997186 6 C s 369 -40.359552 12 C s
184 -31.658276 7 C s 282 25.215573 9 C s
39 24.876661 2 C s 311 -24.060716 10 C s
340 23.966007 11 C s 126 -22.437650 5 C s
68 -21.866723 3 C s 97 19.408210 4 C s
Vector 261 Occ=0.000000D+00 E= 1.653355D+00
MO Center= -9.9D-01, 7.9D-01, -5.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.420582 10 C s 282 -7.576187 9 C s
369 6.930925 12 C s 340 -5.876909 11 C s
131 4.658361 5 C px 186 -4.561715 7 C py
74 -4.457313 3 C py 341 -4.175607 11 C px
156 3.986652 6 C px 155 -3.852910 6 C s
Vector 262 Occ=0.000000D+00 E= 1.655788D+00
MO Center= -4.9D-01, 2.4D-01, -4.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.248501 6 C dyz 200 -2.285444 7 C dxz
387 -2.150061 12 C dyz 265 1.977828 8 Br fxxz
142 1.728712 5 C dxz 144 1.500160 5 C dyz
298 1.471303 9 C dxz 356 -1.448917 11 C dxz
113 -1.271881 4 C dxz 327 1.225414 10 C dxz
Vector 263 Occ=0.000000D+00 E= 1.672125D+00
MO Center= -7.3D-01, 6.8D-01, -4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.284175 11 C s 369 -7.027402 12 C s
126 -5.785279 5 C s 97 5.636918 4 C s
155 5.243325 6 C s 311 -5.256952 10 C s
161 4.446643 6 C py 103 4.088843 4 C py
342 3.777744 11 C py 371 3.773067 12 C py
Vector 264 Occ=0.000000D+00 E= 1.680990D+00
MO Center= -1.3D+00, 4.4D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.702217 4 C s 340 7.328666 11 C s
39 6.111490 2 C s 370 5.634806 12 C px
155 -5.395554 6 C s 185 -4.970093 7 C px
126 -4.913165 5 C s 157 4.349483 6 C py
156 4.178314 6 C px 68 -4.039606 3 C s
Vector 265 Occ=0.000000D+00 E= 1.712867D+00
MO Center= -5.1D-01, -2.6D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.359487 12 C s 39 -5.893116 2 C s
126 -5.500656 5 C s 157 3.555625 6 C py
185 -3.560078 7 C px 287 -3.473105 9 C px
315 -3.484551 10 C s 41 3.303853 2 C py
430 3.257681 17 H s 282 -2.905507 9 C s
Vector 266 Occ=0.000000D+00 E= 1.718471D+00
MO Center= -1.1D+00, 1.5D-01, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.244989 6 C dxz 385 2.821900 12 C dxz
202 -2.671634 7 C dyz 358 2.086932 11 C dyz
298 -1.597488 9 C dxz 327 -1.545391 10 C dxz
144 1.437420 5 C dyz 300 -1.318462 9 C dyz
329 1.181886 10 C dyz 267 -1.155861 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.740123D+00
MO Center= -1.2D+00, 7.0D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.586463 6 C s 184 -7.843319 7 C s
311 -7.796071 10 C s 126 -7.057036 5 C s
340 6.648119 11 C s 369 -6.295210 12 C s
97 6.107817 4 C s 209 5.916230 8 Br s
68 -4.822414 3 C s 282 4.811873 9 C s
Vector 268 Occ=0.000000D+00 E= 1.759972D+00
MO Center= 1.5D-01, -1.1D-01, -1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.330296 5 C s 157 -9.268740 6 C py
186 -8.320157 7 C py 189 7.354192 7 C px
97 -6.928250 4 C s 39 -6.614452 2 C s
369 6.641342 12 C s 210 -6.070883 8 Br s
209 -5.950955 8 Br s 371 5.939976 12 C py
Vector 269 Occ=0.000000D+00 E= 1.865485D+00
MO Center= -1.7D+00, 5.7D-01, -7.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 7.515947 12 C py 156 6.091490 6 C px
186 -5.895669 7 C py 68 5.853935 3 C s
40 -5.622194 2 C px 340 5.618956 11 C s
370 4.789660 12 C px 39 -4.533929 2 C s
369 4.464950 12 C s 157 -4.021472 6 C py
Vector 270 Occ=0.000000D+00 E= 1.904713D+00
MO Center= -2.5D+00, 1.4D+00, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.493910 2 C dyz 385 -1.952756 12 C dxz
28 -1.719530 1 O dyz 84 1.621932 3 C dxz
171 -1.619682 6 C dxz 144 -1.512353 5 C dyz
113 1.329207 4 C dxz 387 1.181514 12 C dyz
86 1.099981 3 C dyz 173 -0.886602 6 C dyz
Vector 271 Occ=0.000000D+00 E= 1.916179D+00
MO Center= 2.4D-01, 1.3D+00, -6.0D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.630133 8 Br s 241 -8.313497 8 Br dxx
210 7.102215 8 Br s 208 -6.980845 8 Br s
126 6.426030 5 C s 246 -6.311246 8 Br dzz
244 -5.926849 8 Br dyy 157 -4.028104 6 C py
247 -3.917673 8 Br dxx 250 -3.653469 8 Br dyy
Vector 272 Occ=0.000000D+00 E= 1.930391D+00
MO Center= 4.2D-01, -5.6D-01, -1.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 18.150585 8 Br s 126 -11.043315 5 C s
68 -9.605124 3 C s 282 -9.513464 9 C s
155 9.155557 6 C s 97 8.948431 4 C s
371 -8.625269 12 C py 157 8.407013 6 C py
340 -8.088337 11 C s 39 8.034069 2 C s
Vector 273 Occ=0.000000D+00 E= 1.943028D+00
MO Center= -4.2D-01, -1.7D+00, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 27.294019 8 Br s 210 11.359501 8 Br s
241 -9.788635 8 Br dxx 208 -9.028059 8 Br s
282 8.310193 9 C s 244 -8.223539 8 Br dyy
246 -8.215429 8 Br dzz 189 -5.331012 7 C px
247 -4.954461 8 Br dxx 312 -4.969273 10 C px
Vector 274 Occ=0.000000D+00 E= 1.970287D+00
MO Center= 7.8D-01, -1.4D-01, 2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 43.176544 8 Br s 210 15.352470 8 Br s
208 -13.967538 8 Br s 241 -13.916067 8 Br dxx
244 -12.977173 8 Br dyy 246 -12.408901 8 Br dzz
156 -9.432733 6 C px 282 8.618416 9 C s
252 -7.563850 8 Br dzz 340 7.553795 11 C s
Vector 275 Occ=0.000000D+00 E= 1.990428D+00
MO Center= 2.2D+00, -8.2D-01, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -2.476527 8 Br dyz 239 2.436989 8 Br dyz
257 -2.358563 8 Br fxyz 267 1.703053 8 Br fxyz
251 1.099559 8 Br dyz 233 -0.704948 8 Br dyz
97 0.653932 4 C s 162 0.648772 6 C pz
126 -0.567269 5 C s 133 -0.561401 5 C pz
Vector 276 Occ=0.000000D+00 E= 1.991109D+00
MO Center= -2.7D-01, 1.8D+00, -1.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.186051 4 C s 126 -9.860151 5 C s
68 -9.576845 3 C s 157 7.263252 6 C py
39 6.171875 2 C s 69 -5.939819 3 C px
112 -5.622051 4 C dxy 371 -5.420318 12 C py
83 -5.032765 3 C dxy 127 4.950300 5 C px
Vector 277 Occ=0.000000D+00 E= 2.014593D+00
MO Center= -1.8D+00, 9.4D-01, -7.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.535727 2 C dxz 26 1.815225 1 O dxz
257 -1.727083 8 Br fxyz 387 -1.435753 12 C dyz
267 1.275503 8 Br fxyz 86 1.183061 3 C dyz
311 -1.091105 10 C s 162 -1.022534 6 C pz
340 1.021886 11 C s 209 -0.936624 8 Br s
Vector 278 Occ=0.000000D+00 E= 2.016731D+00
MO Center= -8.8D-01, -1.5D+00, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 12.196836 10 C s 340 -11.262212 11 C s
209 11.146221 8 Br s 282 -9.382838 9 C s
184 6.579579 7 C s 369 6.420850 12 C s
157 5.491844 6 C py 283 5.444842 9 C px
185 -5.400721 7 C px 371 -5.423696 12 C py
Vector 279 Occ=0.000000D+00 E= 2.038250D+00
MO Center= 2.4D+00, -8.9D-01, 5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.247395 8 Br fyyz 270 -2.151615 8 Br fyyz
262 -1.191201 8 Br fzzz 257 0.977571 8 Br fxyz
272 0.897107 8 Br fzzz 267 -0.619492 8 Br fxyz
255 0.493783 8 Br fxxz 265 -0.473354 8 Br fxxz
144 -0.391017 5 C dyz 385 -0.389693 12 C dxz
Vector 280 Occ=0.000000D+00 E= 2.065217D+00
MO Center= 2.7D-01, 6.9D-02, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.428066 8 Br s 210 4.463295 8 Br s
241 -3.726820 8 Br dxx 246 -3.681524 8 Br dzz
370 -3.691994 12 C px 340 -3.574926 11 C s
208 -3.488189 8 Br s 315 3.425853 10 C s
188 -3.174925 7 C s 244 -2.480453 8 Br dyy
Vector 281 Occ=0.000000D+00 E= 2.068574D+00
MO Center= 1.9D+00, -6.0D-01, 3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.146248 8 Br fxyz 267 -2.892997 8 Br fxyz
243 -1.632890 8 Br dxz 219 1.457813 8 Br pz
255 -1.390957 8 Br fxxz 237 1.336116 8 Br dxz
162 -1.071385 6 C pz 55 0.886825 2 C dxz
191 0.890655 7 C pz 245 -0.860335 8 Br dyz
Vector 282 Occ=0.000000D+00 E= 2.074879D+00
MO Center= 2.0D+00, -9.4D-01, 4.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.668434 8 Br pz 243 -2.621531 8 Br dxz
255 -2.242865 8 Br fxxz 257 -2.183068 8 Br fxyz
237 2.163577 8 Br dxz 216 1.530417 8 Br pz
270 -1.486334 8 Br fyyz 267 1.440866 8 Br fxyz
265 1.114743 8 Br fxxz 191 1.038039 7 C pz
Vector 283 Occ=0.000000D+00 E= 2.084089D+00
MO Center= 1.5D+00, -9.4D-01, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.920418 8 Br s 210 6.851479 8 Br s
244 -6.296457 8 Br dyy 208 -5.999806 8 Br s
282 5.891961 9 C s 184 -5.204269 7 C s
241 -5.043397 8 Br dxx 246 -4.911992 8 Br dzz
311 -4.876845 10 C s 340 4.316169 11 C s
Vector 284 Occ=0.000000D+00 E= 2.107314D+00
MO Center= 7.6D-01, -3.1D-01, 8.2D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 31.900750 8 Br s 210 12.218811 8 Br s
369 -10.472549 12 C s 246 -9.723235 8 Br dzz
208 -9.542403 8 Br s 244 -8.497833 8 Br dyy
156 -8.241294 6 C px 241 -7.190035 8 Br dxx
370 -6.302694 12 C px 250 -5.587165 8 Br dyy
Vector 285 Occ=0.000000D+00 E= 2.116014D+00
MO Center= 2.4D+00, -8.7D-01, 5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.911395 8 Br fxxz 265 -2.465192 8 Br fxxz
243 -1.657416 8 Br dxz 260 -1.417386 8 Br fyyz
249 1.349327 8 Br dxz 237 1.218134 8 Br dxz
219 1.153969 8 Br pz 376 -1.040993 12 C pz
262 -0.990966 8 Br fzzz 173 0.913037 6 C dyz
Vector 286 Occ=0.000000D+00 E= 2.125052D+00
MO Center= 1.4D+00, -7.1D-02, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.416445 7 C px 155 4.501281 6 C s
169 3.036137 6 C dxx 141 2.781347 5 C dxy
383 -2.775233 12 C dxx 209 2.649781 8 Br s
157 -2.557155 6 C py 186 -2.478098 7 C py
315 -2.410405 10 C s 184 -2.369282 7 C s
Vector 287 Occ=0.000000D+00 E= 2.146510D+00
MO Center= 9.6D-01, -4.4D-01, 6.2D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.092409 8 Br s 155 6.954614 6 C s
186 -6.752778 7 C py 184 -6.533743 7 C s
218 5.324033 8 Br py 157 -5.158687 6 C py
210 4.906918 8 Br s 156 3.490978 6 C px
283 -3.424488 9 C px 93 -3.359664 4 C s
Vector 288 Occ=0.000000D+00 E= 2.180576D+00
MO Center= -5.2D-01, 1.4D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 4.548577 12 C dyy 97 -4.202345 4 C s
40 -3.957028 2 C px 68 3.953940 3 C s
282 -3.650864 9 C s 126 3.582861 5 C s
430 -3.298510 17 H s 297 -3.174831 9 C dxy
209 3.097329 8 Br s 315 -3.032477 10 C s
Vector 289 Occ=0.000000D+00 E= 2.217794D+00
MO Center= 1.4D+00, -1.5D-01, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.344803 8 Br s 155 -9.053586 6 C s
186 7.535156 7 C py 340 6.524989 11 C s
282 6.118096 9 C s 218 -5.925710 8 Br py
210 5.585080 8 Br s 189 -5.186804 7 C px
156 -4.254476 6 C px 311 -3.576093 10 C s
Vector 290 Occ=0.000000D+00 E= 2.249496D+00
MO Center= -7.9D-01, 6.4D-01, -4.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.441354 8 Br s 140 8.059231 5 C dxx
420 -7.131862 16 H s 122 6.423218 5 C s
114 -5.738954 4 C dyy 410 5.253797 15 H s
93 -5.022553 4 C s 210 4.706434 8 Br s
126 -4.451058 5 C s 172 -4.420547 6 C dyy
Vector 291 Occ=0.000000D+00 E= 2.254972D+00
MO Center= 1.0D+00, -1.5D-01, 1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 16.778512 8 Br s 210 7.445128 8 Br s
155 -6.538658 6 C s 244 -5.030754 8 Br dyy
208 -4.943661 8 Br s 223 -4.768011 8 Br px
400 -4.789289 14 H s 246 -4.688416 8 Br dzz
268 4.259098 8 Br fxzz 241 -4.096078 8 Br dxx
Vector 292 Occ=0.000000D+00 E= 2.295289D+00
MO Center= -4.2D-01, -1.8D-01, -3.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.583768 10 C dyy 440 -7.545533 18 H s
209 7.467382 8 Br s 307 7.160031 10 C s
354 -6.525472 11 C dxx 410 -5.601235 15 H s
450 5.545719 19 H s 336 -5.321282 11 C s
400 5.337055 14 H s 114 5.052085 4 C dyy
Vector 293 Occ=0.000000D+00 E= 2.339278D+00
MO Center= 2.5D+00, -9.2D-01, 5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.590193 8 Br pz 216 15.230784 8 Br pz
222 -8.927226 8 Br pz 265 -8.666804 8 Br fxxz
270 -8.657855 8 Br fyyz 272 -8.658697 8 Br fzzz
255 -7.526584 8 Br fxxz 260 -7.491331 8 Br fyyz
262 -7.488076 8 Br fzzz 225 4.700030 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.344929D+00
MO Center= -1.3D-01, -1.8D-01, -2.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.306737 8 Br s 210 10.457916 8 Br s
184 -8.809233 7 C s 223 -6.522708 8 Br px
450 -6.166213 19 H s 39 -6.124618 2 C s
217 -5.951829 8 Br px 354 5.909532 11 C dxx
189 -5.582026 7 C px 384 5.053600 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.368221D+00
MO Center= -1.6D+00, 6.0D-01, -7.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.301952 1 O s 184 -7.022136 7 C s
390 -6.918728 13 H s 155 6.830739 6 C s
218 5.862701 8 Br py 140 5.233141 5 C dxx
420 -5.243957 16 H s 12 4.582700 1 O py
410 4.435759 15 H s 170 4.412773 6 C dxy
Vector 296 Occ=0.000000D+00 E= 2.407399D+00
MO Center= -2.0D-01, 2.2D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.005468 8 Br s 10 -7.069304 1 O s
184 -7.081980 7 C s 210 6.200143 8 Br s
218 5.908533 8 Br py 223 -5.067832 8 Br px
217 -4.175490 8 Br px 390 3.788690 13 H s
384 3.701035 12 C dxy 254 -3.591189 8 Br fxxy
Vector 297 Occ=0.000000D+00 E= 2.438281D+00
MO Center= -2.2D+00, 7.7D-01, -9.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.497048 8 Br s 10 -10.410046 1 O s
39 -8.039202 2 C s 53 7.716029 2 C dxx
354 7.685566 11 C dxx 369 7.069136 12 C s
450 -6.952909 19 H s 440 6.877073 18 H s
68 6.826907 3 C s 311 6.263146 10 C s
Vector 298 Occ=0.000000D+00 E= 2.484466D+00
MO Center= 1.0D-01, 4.7D-01, -1.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.218822 5 C s 97 -9.171226 4 C s
282 -7.976010 9 C s 140 -7.832346 5 C dxx
410 -7.576016 15 H s 209 7.382287 8 Br s
420 7.347980 16 H s 112 6.731277 4 C dxy
114 6.194582 4 C dyy 186 -5.782601 7 C py
Vector 299 Occ=0.000000D+00 E= 2.495955D+00
MO Center= 4.7D-01, -1.3D-01, -8.7D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 22.474771 8 Br s 210 8.921705 8 Br s
185 -7.901428 7 C px 246 -5.790868 8 Br dzz
244 -5.690071 8 Br dyy 184 -5.648368 7 C s
217 -5.593972 8 Br px 208 -5.328176 8 Br s
170 5.300224 6 C dxy 189 -5.030385 7 C px
Vector 300 Occ=0.000000D+00 E= 2.541478D+00
MO Center= 1.1D+00, -4.8D-01, 9.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 20.880158 8 Br py 215 11.957293 8 Br py
264 -7.882359 8 Br fxxy 184 7.261435 7 C s
221 -7.096999 8 Br py 269 -7.082847 8 Br fyyy
271 -7.002471 8 Br fyzz 311 7.016421 10 C s
210 -6.685336 8 Br s 209 -6.641623 8 Br s
Vector 301 Occ=0.000000D+00 E= 2.562564D+00
MO Center= -1.5D+00, 9.9D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.710149 8 Br py 68 8.583609 3 C s
97 -8.342001 4 C s 215 7.272777 8 Br py
189 6.529707 7 C px 83 6.032297 3 C dxy
209 -5.934573 8 Br s 54 5.639470 2 C dxy
112 5.643126 4 C dxy 160 -5.639760 6 C px
Vector 302 Occ=0.000000D+00 E= 2.613165D+00
MO Center= -3.1D-01, 7.1D-02, -3.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -9.674316 8 Br s 217 9.358068 8 Br px
170 9.162991 6 C dxy 184 9.205700 7 C s
209 -8.984239 8 Br s 384 8.924133 12 C dxy
189 7.214021 7 C px 223 6.284140 8 Br px
214 5.412951 8 Br px 155 -5.385862 6 C s
Vector 303 Occ=0.000000D+00 E= 2.632187D+00
MO Center= -7.9D-01, 6.4D-01, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.396505 8 Br pz 216 1.382511 8 Br pz
265 -1.034553 8 Br fxxz 272 -0.903501 8 Br fzzz
270 -0.897562 8 Br fyyz 222 -0.856699 8 Br pz
225 0.718916 8 Br pz 255 -0.657927 8 Br fxxz
262 -0.644766 8 Br fzzz 154 0.637495 6 C pz
Vector 304 Occ=0.000000D+00 E= 2.649376D+00
MO Center= -8.2D-01, -1.7D-02, -5.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.602814 7 C pz 310 0.591616 10 C pz
219 0.565691 8 Br pz 281 0.556902 9 C pz
38 -0.542307 2 C pz 306 -0.521105 10 C pz
96 -0.506171 4 C pz 179 -0.507144 7 C pz
191 0.506297 7 C pz 339 0.501622 11 C pz
Vector 305 Occ=0.000000D+00 E= 2.778912D+00
MO Center= -1.8D+00, 8.5D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.930021 8 Br px 209 10.902186 8 Br s
214 6.841015 8 Br px 189 5.269369 7 C px
263 -4.259550 8 Br fxxx 210 -4.136845 8 Br s
266 -4.144939 8 Br fxyy 268 -4.154619 8 Br fxzz
220 -4.028605 8 Br px 39 3.961819 2 C s
Vector 306 Occ=0.000000D+00 E= 2.791666D+00
MO Center= -1.7D+00, 4.0D-01, -8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.010746 12 C pz 67 0.923182 3 C pz
339 -0.865083 11 C pz 217 0.854845 8 Br px
209 0.826621 8 Br s 162 0.782500 6 C pz
63 -0.684367 3 C pz 335 0.647131 11 C pz
368 -0.607126 12 C pz 310 0.591239 10 C pz
Vector 307 Occ=0.000000D+00 E= 2.807506D+00
MO Center= -6.8D-01, -4.0D-01, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.940701 8 Br s 183 0.907154 7 C pz
310 -0.904440 10 C pz 217 0.866062 8 Br px
96 -0.765899 4 C pz 306 0.670955 10 C pz
179 -0.664126 7 C pz 339 -0.651456 11 C pz
298 -0.564593 9 C dxz 92 0.560531 4 C pz
Vector 308 Occ=0.000000D+00 E= 2.813965D+00
MO Center= 3.0D-01, -1.5D-03, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.342103 8 Br s 217 17.635352 8 Br px
214 10.101517 8 Br px 208 -6.686676 8 Br s
263 -6.532969 8 Br fxxx 282 6.355796 9 C s
241 -6.304364 8 Br dxx 268 -6.204443 8 Br fxzz
246 -6.011463 8 Br dzz 220 -5.920713 8 Br px
Vector 309 Occ=0.000000D+00 E= 2.819050D+00
MO Center= -4.3D-01, 1.5D+00, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.001181 5 C pz 38 -0.836632 2 C pz
376 -0.783540 12 C pz 209 0.754098 8 Br s
96 0.745209 4 C pz 121 -0.747963 5 C pz
217 0.610105 8 Br px 34 0.600329 2 C pz
183 0.561433 7 C pz 92 -0.549687 4 C pz
Vector 310 Occ=0.000000D+00 E= 2.838394D+00
MO Center= -8.4D-01, -5.8D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.100314 9 C pz 162 -0.824519 6 C pz
277 -0.784599 9 C pz 376 0.773473 12 C pz
368 0.766300 12 C pz 267 0.660008 8 Br fxyz
202 0.573391 7 C dyz 364 -0.540922 12 C pz
154 -0.531868 6 C pz 96 0.519886 4 C pz
Vector 311 Occ=0.000000D+00 E= 2.841778D+00
MO Center= -7.9D-01, 7.5D-01, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.880691 5 C pz 67 -0.696086 3 C pz
310 0.686446 10 C pz 121 -0.626229 5 C pz
96 -0.582369 4 C pz 339 -0.555313 11 C pz
38 0.552322 2 C pz 63 0.502415 3 C pz
306 -0.490285 10 C pz 46 0.484608 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.895316D+00
MO Center= -6.6D-01, 1.8D+00, -3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.863120 12 C s 156 6.249517 6 C px
370 5.682302 12 C px 217 -5.423546 8 Br px
40 -4.639767 2 C px 155 -4.516334 6 C s
410 4.209319 15 H s 10 -4.133753 1 O s
68 3.911443 3 C s 189 -3.293303 7 C px
Vector 313 Occ=0.000000D+00 E= 2.917276D+00
MO Center= -1.0D+00, -1.1D+00, -6.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.033880 8 Br s 155 -8.633354 6 C s
185 -6.346447 7 C px 39 6.236998 2 C s
217 5.206546 8 Br px 440 -4.975745 18 H s
157 4.655713 6 C py 184 4.574048 7 C s
370 4.050287 12 C px 208 -3.915389 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.925405D+00
MO Center= -8.9D-01, 3.0D-01, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.031095 6 C pz 154 0.981374 6 C pz
38 -0.786867 2 C pz 368 0.779931 12 C pz
150 -0.650651 6 C pz 183 -0.605016 7 C pz
202 -0.607702 7 C dyz 281 -0.585285 9 C pz
376 -0.584103 12 C pz 209 -0.565744 8 Br s
Vector 315 Occ=0.000000D+00 E= 3.026351D+00
MO Center= -7.2D-01, -5.1D-02, -5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 8.144945 8 Br s 217 5.081836 8 Br px
184 4.084856 7 C s 156 -3.419178 6 C px
369 -3.264377 12 C s 370 -3.249161 12 C px
214 2.929641 8 Br px 430 -2.844385 17 H s
186 2.625109 7 C py 283 2.605577 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042648D+00
MO Center= -7.9D-01, 5.7D-01, -4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.633664 9 C s 68 4.371394 3 C s
420 -4.126335 16 H s 157 3.725626 6 C py
127 3.653094 5 C px 340 -3.489611 11 C s
126 -3.452162 5 C s 341 -3.425626 11 C px
371 -3.408199 12 C py 450 -3.305592 19 H s
Vector 317 Occ=0.000000D+00 E= 3.049397D+00
MO Center= -9.2D-01, 3.1D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.727126 8 Br fxyz 191 0.718332 7 C pz
162 -0.646858 6 C pz 51 0.627923 2 C dyz
323 0.613935 10 C dyz 379 0.596469 12 C dxz
165 -0.529755 6 C dxz 350 0.514375 11 C dxz
138 0.507298 5 C dyz 202 0.500874 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.065494D+00
MO Center= -1.0D+00, -9.9D-01, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.280009 8 Br s 184 4.777472 7 C s
217 3.954258 8 Br px 282 -3.634775 9 C s
214 2.238232 8 Br px 283 2.229114 9 C px
185 -2.170388 7 C px 341 2.072257 11 C px
430 -2.052964 17 H s 315 1.944156 10 C s
Vector 319 Occ=0.000000D+00 E= 3.079701D+00
MO Center= -3.7D-01, 1.7D+00, -2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.312330 8 Br s 39 -5.488287 2 C s
370 -4.871626 12 C px 155 4.656254 6 C s
217 3.904960 8 Br px 218 -3.796146 8 Br py
184 3.680187 7 C s 127 3.619322 5 C px
156 -3.392422 6 C px 208 -2.614465 8 Br s
Vector 320 Occ=0.000000D+00 E= 3.082654D+00
MO Center= -9.0D-01, 4.7D-01, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.147797 6 C pz 376 -1.067347 12 C pz
209 0.824929 8 Br s 39 -0.656552 2 C s
267 0.646789 8 Br fxyz 191 -0.639216 7 C pz
49 0.631185 2 C dxz 321 -0.556143 10 C dxz
370 -0.558184 12 C px 381 0.539707 12 C dyz
Vector 321 Occ=0.000000D+00 E= 3.135091D+00
MO Center= -7.7D-01, 1.0D+00, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.121870 6 C pz 368 -0.969771 12 C pz
162 0.894657 6 C pz 158 -0.880275 6 C pz
376 -0.860895 12 C pz 372 0.803198 12 C pz
96 0.758009 4 C pz 67 -0.734836 3 C pz
150 -0.703482 6 C pz 115 -0.648882 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.152085D+00
MO Center= -8.2D-01, -2.6D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.962117 7 C pz 339 -0.898826 11 C pz
387 -0.794178 12 C dyz 310 0.786970 10 C pz
329 0.755492 10 C dyz 173 0.737491 6 C dyz
356 -0.727660 11 C dxz 300 -0.689601 9 C dyz
281 -0.683711 9 C pz 38 0.677897 2 C pz
Vector 323 Occ=0.000000D+00 E= 3.207083D+00
MO Center= -1.7D+00, 9.2D-01, -8.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.103516 1 O s 68 -3.444450 3 C s
39 3.392979 2 C s 14 -3.017633 1 O s
156 2.832868 6 C px 40 2.341986 2 C px
155 2.274762 6 C s 186 -2.168722 7 C py
27 -1.860976 1 O dyy 29 -1.793395 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.209841D+00
MO Center= -9.4D-01, 2.5D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 0.813887 10 C dyz 107 -0.672257 4 C dxz
78 0.633057 3 C dxz 138 -0.634298 5 C dyz
294 0.582424 9 C dyz 329 -0.519686 10 C dyz
51 -0.514050 2 C dyz 358 0.481870 11 C dyz
350 0.453326 11 C dxz 202 0.448330 7 C dyz
Vector 325 Occ=0.000000D+00 E= 3.215750D+00
MO Center= -8.0D-01, 2.4D-02, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.840491 10 C dxz 292 0.790969 9 C dxz
109 0.663381 4 C dyz 352 -0.599733 11 C dyz
327 0.536606 10 C dxz 298 -0.533525 9 C dxz
80 0.506230 3 C dyz 196 -0.506771 7 C dyz
368 0.484860 12 C pz 57 0.394074 2 C dyz
Vector 326 Occ=0.000000D+00 E= 3.226079D+00
MO Center= -1.0D+00, 1.5D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.468360 7 C s 155 -4.352405 6 C s
340 4.100194 11 C s 68 4.019276 3 C s
282 3.862947 9 C s 186 3.330005 7 C py
10 -2.337917 1 O s 209 -2.347024 8 Br s
440 -2.285529 18 H s 40 -2.271621 2 C px
Vector 327 Occ=0.000000D+00 E= 3.256334D+00
MO Center= -9.8D-01, -9.0D-02, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.672022 6 C s 157 -4.535251 6 C py
185 3.901010 7 C px 370 -3.777192 12 C px
186 -3.531590 7 C py 184 -3.481880 7 C s
209 -3.466475 8 Br s 39 -3.297250 2 C s
371 2.557097 12 C py 41 2.431589 2 C py
Vector 328 Occ=0.000000D+00 E= 3.297578D+00
MO Center= -8.7D-01, 1.8D+00, -4.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.926213 5 C dxz 86 0.905806 3 C dyz
80 -0.844467 3 C dyz 49 0.801535 2 C dxz
115 -0.719459 4 C dyz 142 -0.664700 5 C dxz
51 0.652885 2 C dyz 109 0.605207 4 C dyz
57 -0.481520 2 C dyz 55 -0.456125 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307478D+00
MO Center= -1.3D+00, 7.0D-01, -6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.933291 1 O s 369 -5.705521 12 C s
155 5.488792 6 C s 370 -5.156320 12 C px
68 -5.034780 3 C s 156 -4.844012 6 C px
40 3.534951 2 C px 217 -3.396618 8 Br px
184 3.263987 7 C s 210 2.113002 8 Br s
Vector 330 Occ=0.000000D+00 E= 3.314889D+00
MO Center= -1.0D+00, -9.4D-02, -6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.450669 7 C s 126 6.116709 5 C s
39 -5.933366 2 C s 156 -5.391652 6 C px
369 -4.322624 12 C s 370 -4.139103 12 C px
340 -3.918997 11 C s 68 3.051274 3 C s
97 -2.899628 4 C s 10 -2.819522 1 O s
Vector 331 Occ=0.000000D+00 E= 3.317923D+00
MO Center= -7.7D-01, -9.8D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.912632 9 C dyz 300 -0.894069 9 C dyz
350 -0.812552 11 C dxz 356 0.751222 11 C dxz
196 -0.703113 7 C dyz 202 0.631596 7 C dyz
327 -0.603127 10 C dxz 321 0.598213 10 C dxz
165 -0.508719 6 C dxz 194 -0.456284 7 C dxz
Vector 332 Occ=0.000000D+00 E= 3.336102D+00
MO Center= -1.6D+00, 2.8D-01, -8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.209258 1 O s 282 -3.385901 9 C s
40 3.320630 2 C px 340 -3.263049 11 C s
370 -3.162785 12 C px 410 -2.934425 15 H s
97 2.574127 4 C s 384 -2.567854 12 C dxy
170 -2.295663 6 C dxy 156 -1.932466 6 C px
Vector 333 Occ=0.000000D+00 E= 3.356171D+00
MO Center= -1.0D+00, 7.9D-03, -6.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.811764 11 C dyz 196 -0.674157 7 C dyz
292 0.649670 9 C dxz 49 -0.609508 2 C dxz
381 -0.597250 12 C dyz 51 0.590292 2 C dyz
329 0.569475 10 C dyz 358 -0.570454 11 C dyz
107 -0.564603 4 C dxz 138 -0.518855 5 C dyz
Vector 334 Occ=0.000000D+00 E= 3.360193D+00
MO Center= -8.3D-01, 8.5D-01, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.895550 4 C s 369 -5.151082 12 C s
10 4.638157 1 O s 156 -4.614992 6 C px
155 4.505601 6 C s 370 -3.497093 12 C px
69 -3.127315 3 C px 209 -3.094059 8 Br s
400 -3.075073 14 H s 40 2.936622 2 C px
Vector 335 Occ=0.000000D+00 E= 3.371583D+00
MO Center= -5.8D-01, 9.6D-01, -4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.880041 6 C dyz 78 0.834009 3 C dxz
138 0.765909 5 C dyz 144 -0.597140 5 C dyz
187 0.596494 7 C pz 84 -0.590001 3 C dxz
165 -0.538213 6 C dxz 194 -0.539313 7 C dxz
173 0.530192 6 C dyz 158 -0.522813 6 C pz
Vector 336 Occ=0.000000D+00 E= 3.378662D+00
MO Center= -8.2D-01, -1.0D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.612263 10 C s 155 -6.755440 6 C s
282 -6.211417 9 C s 430 -4.018554 17 H s
217 -3.987155 8 Br px 126 3.782399 5 C s
450 -3.674096 19 H s 283 3.345619 9 C px
369 3.342486 12 C s 185 -3.285841 7 C px
Vector 337 Occ=0.000000D+00 E= 3.385268D+00
MO Center= -7.9D-01, 9.4D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.055337 6 C dxy 384 2.954557 12 C dxy
68 2.820470 3 C s 369 2.459222 12 C s
209 -2.434947 8 Br s 217 -2.311315 8 Br px
440 2.070656 18 H s 39 -1.975580 2 C s
103 -1.753257 4 C py 54 1.719873 2 C dxy
Vector 338 Occ=0.000000D+00 E= 3.395527D+00
MO Center= -1.1D+00, 5.7D-01, -5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.362438 12 C s 155 5.827395 6 C s
68 -3.706174 3 C s 311 -3.627748 10 C s
282 -3.569464 9 C s 186 -3.344972 7 C py
39 3.250418 2 C s 97 -2.988376 4 C s
156 2.910704 6 C px 209 2.151222 8 Br s
Vector 339 Occ=0.000000D+00 E= 3.408738D+00
MO Center= -1.1D+00, 5.5D-01, -5.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 8.488297 12 C s 39 -4.852075 2 C s
340 -4.740460 11 C s 282 -3.854634 9 C s
155 3.431755 6 C s 40 -3.270161 2 C px
341 -3.232543 11 C px 97 -2.766084 4 C s
440 2.515764 18 H s 10 -2.374389 1 O s
Vector 340 Occ=0.000000D+00 E= 3.440724D+00
MO Center= -3.0D-01, 5.7D-01, -3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.419442 7 C s 282 -3.982878 9 C s
284 -2.810908 9 C py 39 -2.778655 2 C s
185 -2.708668 7 C px 370 -2.607504 12 C px
156 -2.567059 6 C px 209 2.409088 8 Br s
311 2.316090 10 C s 430 -2.323640 17 H s
Vector 341 Occ=0.000000D+00 E= 3.459788D+00
MO Center= -1.3D+00, 5.7D-01, -6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.876204 6 C pz 372 -0.794596 12 C pz
51 0.787383 2 C dyz 107 -0.773818 4 C dxz
55 0.766137 2 C dxz 352 -0.739942 11 C dyz
292 -0.734753 9 C dxz 49 -0.722940 2 C dxz
376 0.716851 12 C pz 162 -0.686319 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472753D+00
MO Center= -6.8D-01, -2.5D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.631881 10 C s 282 -6.104682 9 C s
217 4.664310 8 Br px 369 4.661403 12 C s
155 -4.365535 6 C s 340 -3.928342 11 C s
126 3.510594 5 C s 39 -3.277159 2 C s
313 2.801103 10 C py 214 2.597035 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.492479D+00
MO Center= -4.7D-01, -2.8D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.765561 10 C dxz 294 0.759515 9 C dyz
187 0.753234 7 C pz 285 -0.709984 9 C pz
196 0.695798 7 C dyz 171 -0.681325 6 C dxz
300 -0.641041 9 C dyz 165 0.630339 6 C dxz
372 -0.613118 12 C pz 78 -0.572749 3 C dxz
Vector 344 Occ=0.000000D+00 E= 3.497910D+00
MO Center= -8.5D-01, -1.0D-01, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.628107 3 C s 97 -5.865273 4 C s
340 5.667768 11 C s 40 -4.358187 2 C px
217 -4.153257 8 Br px 311 -3.972137 10 C s
39 -3.595166 2 C s 370 3.269966 12 C px
155 -3.223643 6 C s 70 -3.186679 3 C py
Vector 345 Occ=0.000000D+00 E= 3.510980D+00
MO Center= -6.3D-01, 4.7D-01, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.186562 11 C s 369 -6.812693 12 C s
311 -5.943341 10 C s 97 5.829025 4 C s
68 -5.592054 3 C s 126 -5.384877 5 C s
155 5.198293 6 C s 157 5.074141 6 C py
282 4.899994 9 C s 127 4.284528 5 C px
Vector 346 Occ=0.000000D+00 E= 3.530153D+00
MO Center= -1.3D+00, 6.7D-01, -6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.892751 5 C s 371 -5.839031 12 C py
97 -4.111344 4 C s 10 3.601255 1 O s
40 3.587804 2 C px 99 3.419070 4 C py
156 -3.430484 6 C px 282 3.131442 9 C s
284 3.039759 9 C py 185 3.012231 7 C px
Vector 347 Occ=0.000000D+00 E= 3.530571D+00
MO Center= -8.8D-01, 5.7D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.580599 5 C s 371 -1.321562 12 C py
97 -1.007587 4 C s 10 0.805117 1 O s
99 0.808299 4 C py 40 0.794852 2 C px
55 -0.796877 2 C dxz 49 0.748639 2 C dxz
156 -0.749075 6 C px 158 0.727925 6 C pz
Vector 348 Occ=0.000000D+00 E= 3.547799D+00
MO Center= -8.2D-01, 2.8D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.336910 10 C s 369 10.255260 12 C s
97 -9.744327 4 C s 68 9.670844 3 C s
155 -9.141502 6 C s 282 -9.048225 9 C s
340 -6.462313 11 C s 370 6.294298 12 C px
156 5.994914 6 C px 184 5.176563 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568648D+00
MO Center= -8.8D-01, 1.7D-01, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.985012 9 C dxz 84 0.902186 3 C dxz
113 0.863065 4 C dxz 292 0.850087 9 C dxz
327 -0.844508 10 C dxz 78 -0.756240 3 C dxz
381 0.751870 12 C dyz 107 -0.729224 4 C dxz
387 -0.726041 12 C dyz 321 0.685747 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.580791D+00
MO Center= -8.7D-01, 1.1D-01, -5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.387338 11 C s 97 -3.813342 4 C s
184 -3.654309 7 C s 311 -2.809576 10 C s
217 -2.673403 8 Br px 39 -2.577467 2 C s
127 -2.589245 5 C px 99 2.206496 4 C py
371 2.176740 12 C py 126 2.103486 5 C s
Vector 351 Occ=0.000000D+00 E= 3.589262D+00
MO Center= -1.0D+00, 1.1D+00, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.019985 6 C dxz 57 0.968459 2 C dyz
165 -0.868398 6 C dxz 144 0.827484 5 C dyz
51 -0.759653 2 C dyz 86 0.721352 3 C dyz
55 0.717708 2 C dxz 138 -0.710774 5 C dyz
142 -0.687701 5 C dxz 49 -0.651783 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.599332D+00
MO Center= -7.6D-01, 4.2D-01, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.155332 12 C dxz 162 1.013378 6 C pz
376 -0.933122 12 C pz 379 -0.914942 12 C dxz
171 0.775950 6 C dxz 115 -0.693661 4 C dyz
113 0.682677 4 C dxz 107 -0.676581 4 C dxz
109 0.669842 4 C dyz 329 -0.661781 10 C dyz
Vector 353 Occ=0.000000D+00 E= 3.616636D+00
MO Center= -8.9D-01, -5.6D-01, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.057612 7 C dyz 162 0.968287 6 C pz
196 -0.930635 7 C dyz 358 0.874478 11 C dyz
356 -0.843420 11 C dxz 385 0.818706 12 C dxz
352 -0.812639 11 C dyz 379 -0.692318 12 C dxz
376 -0.687235 12 C pz 329 0.665271 10 C dyz
Vector 354 Occ=0.000000D+00 E= 3.622627D+00
MO Center= -7.6D-01, 1.9D-01, -4.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.879053 3 C s 39 -6.101498 2 C s
282 -5.905434 9 C s 369 5.325658 12 C s
156 4.957930 6 C px 184 4.707430 7 C s
155 -4.465578 6 C s 370 4.043635 12 C px
185 -3.062552 7 C px 340 2.962522 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632540D+00
MO Center= -1.0D+00, -2.4D-02, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.421827 5 C s 184 -4.368054 7 C s
97 -4.058577 4 C s 282 3.387478 9 C s
369 2.600485 12 C s 189 -2.536873 7 C px
127 -2.181842 5 C px 342 -2.173743 11 C py
160 1.992648 6 C px 10 1.958091 1 O s
Vector 356 Occ=0.000000D+00 E= 3.657883D+00
MO Center= -1.0D+00, -5.0D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.286756 11 C dxz 387 1.267570 12 C dyz
381 -0.960521 12 C dyz 142 0.819762 5 C dxz
343 0.797125 11 C pz 329 -0.781300 10 C dyz
372 -0.743320 12 C pz 327 -0.724048 10 C dxz
173 0.710713 6 C dyz 350 -0.704211 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.672246D+00
MO Center= -7.3D-01, 5.5D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.932597 6 C s 369 -8.596755 12 C s
311 -7.498925 10 C s 97 7.235152 4 C s
282 6.151047 9 C s 126 -4.883325 5 C s
340 4.814122 11 C s 68 -4.533449 3 C s
370 -4.172506 12 C px 184 -4.120528 7 C s
Vector 358 Occ=0.000000D+00 E= 3.691318D+00
MO Center= -7.6D-01, 9.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.592442 2 C dxz 86 1.317344 3 C dyz
115 -1.238241 4 C dyz 142 1.150172 5 C dxz
158 1.142104 6 C pz 200 1.079154 7 C dxz
387 -1.019782 12 C dyz 372 -0.991475 12 C pz
42 0.974019 2 C pz 71 -0.960784 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.717733D+00
MO Center= -9.8D-01, 6.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.176680 9 C dyz 200 1.084376 7 C dxz
329 -0.989252 10 C dyz 86 -0.898395 3 C dyz
115 0.884910 4 C dyz 144 0.871928 5 C dyz
138 -0.739997 5 C dyz 57 -0.728775 2 C dyz
113 -0.726208 4 C dxz 194 -0.676312 7 C dxz
Vector 360 Occ=0.000000D+00 E= 3.727693D+00
MO Center= -1.2D+00, 5.0D-01, -6.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.237898 11 C s 157 -10.867609 6 C py
369 -9.730516 12 C s 371 9.674157 12 C py
126 9.573614 5 C s 185 6.427023 7 C px
184 -6.141775 7 C s 156 -5.227622 6 C px
282 5.016737 9 C s 128 -4.169230 5 C py
Vector 361 Occ=0.000000D+00 E= 3.740283D+00
MO Center= -9.9D-01, 7.4D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.586532 5 C s 39 -11.536335 2 C s
157 -9.420052 6 C py 371 9.284289 12 C py
97 -8.756967 4 C s 68 8.441649 3 C s
340 7.544761 11 C s 40 -6.059499 2 C px
185 5.628752 7 C px 311 -5.461351 10 C s
Vector 362 Occ=0.000000D+00 E= 3.750536D+00
MO Center= -5.4D-01, 1.3D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.993206 7 C s 39 8.100667 2 C s
282 -6.867329 9 C s 155 -6.585336 6 C s
68 -6.499824 3 C s 311 6.361917 10 C s
97 6.243586 4 C s 340 -6.033944 11 C s
370 3.909333 12 C px 371 -3.865868 12 C py
Vector 363 Occ=0.000000D+00 E= 3.775756D+00
MO Center= -1.3D+00, 4.6D-01, -7.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.185842 3 C s 39 6.965836 2 C s
126 -5.541541 5 C s 97 4.949080 4 C s
282 -4.443828 9 C s 184 4.334919 7 C s
155 3.748490 6 C s 369 -3.499078 12 C s
157 3.357211 6 C py 127 3.307039 5 C px
Vector 364 Occ=0.000000D+00 E= 3.777268D+00
MO Center= -1.8D+00, 8.0D-01, -7.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.462517 3 C s 39 4.248552 2 C s
126 -3.485075 5 C s 97 3.042036 4 C s
282 -2.667960 9 C s 184 2.599744 7 C s
155 2.471465 6 C s 369 -2.176035 12 C s
157 2.123349 6 C py 127 2.089042 5 C px
Vector 365 Occ=0.000000D+00 E= 3.816657D+00
MO Center= -6.8D-01, -1.3D-01, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.480095 6 C dyz 387 -2.274032 12 C dyz
202 1.541981 7 C dyz 298 1.356456 9 C dxz
358 -1.220405 11 C dyz 327 1.190009 10 C dxz
142 1.174994 5 C dxz 55 1.112842 2 C dxz
171 -1.104723 6 C dxz 167 -1.085991 6 C dyz
Vector 366 Occ=0.000000D+00 E= 3.834649D+00
MO Center= -9.6D-01, 1.5D+00, -5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.464171 7 C s 155 14.255863 6 C s
340 13.650135 11 C s 369 -13.260831 12 C s
311 -10.825489 10 C s 282 10.400014 9 C s
371 7.042594 12 C py 157 -6.643158 6 C py
341 5.396579 11 C px 185 4.438679 7 C px
Vector 367 Occ=0.000000D+00 E= 3.853219D+00
MO Center= -1.7D+00, 1.0D+00, -7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.231686 12 C dxz 171 2.024816 6 C dxz
57 -1.791778 2 C dyz 144 1.261274 5 C dyz
200 -0.995551 7 C dxz 173 0.974519 6 C dyz
379 -0.899774 12 C dxz 84 -0.893997 3 C dxz
356 -0.897205 11 C dxz 165 -0.842468 6 C dxz
Vector 368 Occ=0.000000D+00 E= 3.857129D+00
MO Center= -9.6D-01, -9.4D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.719895 6 C s 369 -13.267428 12 C s
39 9.735711 2 C s 126 -9.656796 5 C s
68 -8.063384 3 C s 97 7.821061 4 C s
184 -6.916250 7 C s 340 5.290113 11 C s
40 4.647773 2 C px 311 -4.482346 10 C s
Vector 369 Occ=0.000000D+00 E= 3.879203D+00
MO Center= -6.5D-01, 2.8D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 15.451510 12 C s 155 -12.665940 6 C s
126 12.495421 5 C s 39 -12.356335 2 C s
68 11.453022 3 C s 97 -9.449084 4 C s
157 -9.102095 6 C py 127 -6.239402 5 C px
186 -4.478814 7 C py 156 4.351756 6 C px
Vector 370 Occ=0.000000D+00 E= 3.909761D+00
MO Center= -8.6D-01, 7.6D-01, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -17.255702 12 C s 155 16.733081 6 C s
39 9.695993 2 C s 68 -9.123554 3 C s
184 -8.692867 7 C s 370 -6.448668 12 C px
112 6.413897 4 C dxy 40 6.196456 2 C px
97 6.053885 4 C s 156 -5.983788 6 C px
Vector 371 Occ=0.000000D+00 E= 3.933106D+00
MO Center= -9.5D-01, -5.6D-02, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.178576 7 C s 39 10.560763 2 C s
170 -9.291543 6 C dxy 282 -9.052355 9 C s
384 -8.992769 12 C dxy 311 7.687886 10 C s
326 7.663631 10 C dxy 155 -7.148802 6 C s
340 -7.113168 11 C s 97 6.722409 4 C s
Vector 372 Occ=0.000000D+00 E= 3.954981D+00
MO Center= -1.1D+00, 2.3D+00, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.776270 14 H pz 408 -0.664046 14 H pz
415 0.647944 15 H pz 80 -0.553000 3 C dyz
86 0.548425 3 C dyz 418 -0.505397 15 H pz
109 -0.479062 4 C dyz 200 -0.443512 7 C dxz
173 0.364349 6 C dyz 84 -0.359599 3 C dxz
Vector 373 Occ=0.000000D+00 E= 3.967618D+00
MO Center= -1.5D+00, -1.3D+00, -8.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832500 6 C pz 445 0.814477 18 H pz
376 -0.698377 12 C pz 448 -0.666807 18 H pz
191 -0.637014 7 C pz 323 0.594454 10 C dyz
329 -0.480762 10 C dyz 455 0.465902 19 H pz
387 -0.434638 12 C dyz 435 0.429165 17 H pz
Vector 374 Occ=0.000000D+00 E= 3.998481D+00
MO Center= -6.3D-01, 1.8D+00, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.699036 14 H pz 408 -0.660008 14 H pz
415 -0.621339 15 H pz 86 0.617363 3 C dyz
418 0.562666 15 H pz 435 -0.510439 17 H pz
115 -0.505508 4 C dyz 300 0.485648 9 C dyz
438 0.487706 17 H pz 80 -0.471710 3 C dyz
Vector 375 Occ=0.000000D+00 E= 4.000047D+00
MO Center= -8.0D-01, -8.4D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.754946 17 H pz 356 0.724102 11 C dxz
438 -0.677254 17 H pz 455 -0.622595 19 H pz
350 -0.597383 11 C dxz 458 0.579024 19 H pz
300 -0.558763 9 C dyz 387 0.528836 12 C dyz
294 0.520094 9 C dyz 173 -0.471850 6 C dyz
Vector 376 Occ=0.000000D+00 E= 4.006683D+00
MO Center= -1.2D+00, 1.4D+00, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.030566 4 C s 68 5.994013 3 C s
112 5.124526 4 C dxy 410 -4.034333 15 H s
83 3.368937 3 C dxy 326 3.147293 10 C dxy
126 2.990405 5 C s 369 2.892734 12 C s
128 2.822342 5 C py 370 2.792692 12 C px
Vector 377 Occ=0.000000D+00 E= 4.021358D+00
MO Center= -1.1D+00, -9.4D-01, -6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.675477 10 C dyz 445 -0.645788 18 H pz
448 0.641889 18 H pz 455 0.608466 19 H pz
356 -0.605199 11 C dxz 458 -0.580563 19 H pz
142 0.521650 5 C dxz 425 0.483197 16 H pz
323 -0.479476 10 C dyz 435 0.466391 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.041617D+00
MO Center= 1.4D-01, 9.3D-01, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.066278 6 C pz 425 -0.908900 16 H pz
376 -0.877352 12 C pz 428 0.854471 16 H pz
142 -0.782961 5 C dxz 136 0.644133 5 C dxz
129 -0.583778 5 C pz 191 -0.556156 7 C pz
455 0.507866 19 H pz 158 0.484657 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.042310D+00
MO Center= -2.4D+00, 1.3D+00, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.083222 2 C s 369 -5.378250 12 C s
97 3.895408 4 C s 365 2.964876 12 C s
282 -2.789468 9 C s 68 -2.397185 3 C s
311 2.385876 10 C s 386 2.381911 12 C dyy
430 -2.245578 17 H s 54 2.170895 2 C dxy
Vector 380 Occ=0.000000D+00 E= 4.045558D+00
MO Center= -9.4D-01, 6.6D-02, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.936525 6 C s 340 5.710941 11 C s
184 -5.485235 7 C s 369 -5.101772 12 C s
311 -4.574341 10 C s 140 3.821869 5 C dxx
126 -3.773743 5 C s 420 -3.430975 16 H s
39 3.405409 2 C s 97 3.254420 4 C s
Vector 381 Occ=0.000000D+00 E= 4.065850D+00
MO Center= -8.5D-01, 3.6D-01, -5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.966037 6 C s 369 -6.087459 12 C s
126 -4.881842 5 C s 97 3.730130 4 C s
140 3.505603 5 C dxx 420 -3.446644 16 H s
370 -3.243430 12 C px 311 -2.872185 10 C s
39 2.626860 2 C s 156 -2.615783 6 C px
Vector 382 Occ=0.000000D+00 E= 4.100391D+00
MO Center= -5.8D-01, 4.5D-01, -4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.620109 5 C s 97 -7.239272 4 C s
39 -6.841184 2 C s 68 5.586244 3 C s
430 -4.482441 17 H s 122 -4.171856 5 C s
140 -4.105909 5 C dxx 157 -4.047676 6 C py
299 3.863961 9 C dyy 278 3.746465 9 C s
Vector 383 Occ=0.000000D+00 E= 4.122937D+00
MO Center= -8.6D-01, -1.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.920431 11 C s 311 -5.653067 10 C s
371 4.166562 12 C py 184 -3.900532 7 C s
354 -3.898365 11 C dxx 450 3.909730 19 H s
40 -3.558258 2 C px 170 3.115576 6 C dxy
336 -2.972448 11 C s 10 -2.945979 1 O s
Vector 384 Occ=0.000000D+00 E= 4.139356D+00
MO Center= -1.1D+00, 4.0D-01, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.698318 9 C s 311 -11.735027 10 C s
369 -10.446941 12 C s 155 9.285692 6 C s
184 -8.701980 7 C s 68 -8.258504 3 C s
340 7.397479 11 C s 97 5.634577 4 C s
39 5.199744 2 C s 307 4.455421 10 C s
Vector 385 Occ=0.000000D+00 E= 4.165256D+00
MO Center= -1.3D+00, 5.2D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.381013 11 C s 282 6.895278 9 C s
68 6.860128 3 C s 311 -6.615821 10 C s
126 5.503543 5 C s 184 -5.333195 7 C s
39 -4.931350 2 C s 369 -4.547892 12 C s
386 4.014753 12 C dyy 97 -3.960046 4 C s
Vector 386 Occ=0.000000D+00 E= 4.201667D+00
MO Center= -6.9D-01, 4.8D-01, -4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.200564 4 C s 68 -5.451102 3 C s
93 -5.232573 4 C s 311 5.212957 10 C s
126 -4.055807 5 C s 307 -4.013372 10 C s
114 -3.392714 4 C dyy 111 -3.274409 4 C dxx
410 3.059842 15 H s 340 -2.947725 11 C s
Vector 387 Occ=0.000000D+00 E= 4.216655D+00
MO Center= -9.5D-01, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.996280 10 C s 282 -5.609224 9 C s
340 -5.502928 11 C s 184 3.330384 7 C s
172 -3.311586 6 C dyy 157 2.990136 6 C py
297 2.731171 9 C dxy 83 -2.666146 3 C dxy
126 -2.608402 5 C s 326 2.610549 10 C dxy
Vector 388 Occ=0.000000D+00 E= 4.233037D+00
MO Center= -1.1D+00, 6.7D-03, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.403849 6 C s 68 -5.875448 3 C s
282 -5.785360 9 C s 126 -5.690160 5 C s
97 4.849125 4 C s 369 4.462240 12 C s
340 -3.830491 11 C s 170 -3.117993 6 C dxy
186 -2.988539 7 C py 420 2.924200 16 H s
Vector 389 Occ=0.000000D+00 E= 4.261533D+00
MO Center= -8.1D-01, -2.4D-01, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.742023 7 C s 68 -5.898007 3 C s
282 -5.731871 9 C s 39 5.659110 2 C s
369 -4.676186 12 C s 354 3.744709 11 C dxx
40 3.521116 2 C px 450 -3.430185 19 H s
217 3.221955 8 Br px 140 3.196509 5 C dxx
Vector 390 Occ=0.000000D+00 E= 4.269824D+00
MO Center= -2.5D+00, 2.2D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.686301 10 C s 41 3.156580 2 C py
68 -2.826218 3 C s 315 -2.723560 10 C s
186 2.488902 7 C py 283 2.452888 9 C px
371 2.320723 12 C py 101 2.204708 4 C s
140 2.174026 5 C dxx 83 -1.979775 3 C dxy
Vector 391 Occ=0.000000D+00 E= 4.287870D+00
MO Center= -9.8D-01, 1.5D+00, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.708706 4 C s 369 -3.460748 12 C s
126 -3.154423 5 C s 184 3.014618 7 C s
450 -3.021463 19 H s 420 -2.841673 16 H s
155 -2.742945 6 C s 41 -2.716031 2 C py
122 2.683429 5 C s 127 2.679587 5 C px
Vector 392 Occ=0.000000D+00 E= 4.315201D+00
MO Center= -1.2D+00, 1.2D+00, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.678161 6 C s 369 -4.137045 12 C s
97 4.075119 4 C s 69 -3.874148 3 C px
283 -3.869744 9 C px 98 -3.628722 4 C px
311 -3.636060 10 C s 312 -3.345952 10 C px
186 -2.961822 7 C py 340 2.763847 11 C s
Vector 393 Occ=0.000000D+00 E= 4.354013D+00
MO Center= -3.3D-01, 8.4D-01, -3.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.373407 6 C s 128 5.845123 5 C py
369 5.405754 12 C s 98 -4.635677 4 C px
157 4.507331 6 C py 41 -4.243195 2 C py
69 -4.087844 3 C px 156 3.782651 6 C px
186 3.758118 7 C py 283 3.667063 9 C px
Vector 394 Occ=0.000000D+00 E= 4.367606D+00
MO Center= -1.1D+00, 8.6D-01, -5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.085579 5 C s 41 5.620806 2 C py
369 5.484531 12 C s 69 4.490083 3 C px
39 4.209418 2 C s 98 4.168080 4 C px
128 -3.967060 5 C py 68 -3.778793 3 C s
297 -3.497248 9 C dxy 155 -3.409461 6 C s
Vector 395 Occ=0.000000D+00 E= 4.387365D+00
MO Center= -7.1D-01, -3.9D-01, -5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 9.159366 6 C px 370 8.591521 12 C px
186 -7.195173 7 C py 342 7.212396 11 C py
312 -5.840016 10 C px 39 5.672417 2 C s
340 -5.578023 11 C s 283 -5.368758 9 C px
311 4.043221 10 C s 128 3.909941 5 C py
Vector 396 Occ=0.000000D+00 E= 4.408085D+00
MO Center= -1.9D+00, -3.9D-01, -9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.204004 12 C px 156 8.026268 6 C px
342 5.817867 11 C py 155 -5.394004 6 C s
126 4.664302 5 C s 371 4.589667 12 C py
186 -4.403054 7 C py 157 -4.120494 6 C py
312 -3.961648 10 C px 283 -3.220426 9 C px
Vector 397 Occ=0.000000D+00 E= 4.420059D+00
MO Center= -1.9D-01, 2.4D-01, -2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.488190 12 C px 156 8.138087 6 C px
41 -5.565754 2 C py 128 5.395566 5 C py
218 4.650777 8 Br py 198 4.541866 7 C dxx
217 -3.937235 8 Br px 186 -3.732395 7 C py
98 -3.650498 4 C px 70 -2.952872 3 C py
Vector 398 Occ=0.000000D+00 E= 4.452766D+00
MO Center= -3.4D-01, 6.0D-01, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.549058 7 C s 218 5.580391 8 Br py
420 4.796322 16 H s 140 -4.746907 5 C dxx
39 -4.263069 2 C s 410 -4.142302 15 H s
450 -4.103119 19 H s 217 4.025773 8 Br px
354 3.893018 11 C dxx 180 -3.678266 7 C s
Vector 399 Occ=0.000000D+00 E= 4.463964D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.672233 8 Br pz 216 21.235679 8 Br pz
255 -14.240478 8 Br fxxz 260 -14.278261 8 Br fyyz
262 -14.292221 8 Br fzzz 265 -10.030398 8 Br fxxz
270 -9.993771 8 Br fyyz 272 -9.976057 8 Br fzzz
222 -9.248212 8 Br pz 225 4.001884 8 Br pz
Vector 400 Occ=0.000000D+00 E= 4.587732D+00
MO Center= -3.8D-01, -4.6D-01, -4.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 14.411518 8 Br py 215 7.745627 8 Br py
340 6.892611 11 C s 384 6.428245 12 C dxy
184 -6.259165 7 C s 170 6.029791 6 C dxy
217 -5.825476 8 Br px 357 -5.655265 11 C dyy
307 5.327395 10 C s 336 -5.263160 11 C s
Vector 401 Occ=0.000000D+00 E= 4.606174D+00
MO Center= 1.4D+00, -6.0D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 34.682422 8 Br py 215 18.658487 8 Br py
259 -12.296150 8 Br fyyy 261 -12.281463 8 Br fyzz
254 -12.177563 8 Br fxxy 271 -9.379737 8 Br fyzz
269 -9.322427 8 Br fyyy 264 -9.119494 8 Br fxxy
221 -8.438373 8 Br py 184 4.771132 7 C s
Vector 402 Occ=0.000000D+00 E= 4.632458D+00
MO Center= -4.9D-01, 5.9D-01, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 15.482810 8 Br py 215 8.312038 8 Br py
126 7.232538 5 C s 97 -6.495245 4 C s
39 -5.702111 2 C s 259 -5.585695 8 Br fyyy
254 -5.526019 8 Br fxxy 261 -5.447922 8 Br fyzz
170 5.082000 6 C dxy 384 4.925735 12 C dxy
Vector 403 Occ=0.000000D+00 E= 4.640454D+00
MO Center= -5.3D-01, 1.3D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 13.216277 8 Br py 215 7.111848 8 Br py
39 5.778232 2 C s 169 -5.245630 6 C dxx
151 -5.038946 6 C s 155 5.033915 6 C s
383 4.873039 12 C dxx 254 -4.730337 8 Br fxxy
56 -4.694393 2 C dyy 261 -4.686527 8 Br fyzz
Vector 404 Occ=0.000000D+00 E= 4.706177D+00
MO Center= -5.6D-01, 1.0D+00, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.459945 6 C s 68 -6.040342 3 C s
384 -5.810577 12 C dxy 170 -5.290207 6 C dxy
97 5.153262 4 C s 56 -5.096061 2 C dyy
83 4.971373 3 C dxy 151 -4.879311 6 C s
143 4.464960 5 C dyy 383 4.348683 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.736105D+00
MO Center= -8.3D-01, 3.6D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.686886 5 C s 170 3.421884 6 C dxy
68 3.404680 3 C s 209 -2.878339 8 Br s
218 2.813468 8 Br py 56 2.346341 2 C dyy
64 -2.356590 3 C s 143 -2.286779 5 C dyy
155 -2.176174 6 C s 39 -2.138027 2 C s
Vector 406 Occ=0.000000D+00 E= 4.808028D+00
MO Center= 1.3D-01, -8.5D-01, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.517247 8 Br px 210 -9.987539 8 Br s
214 8.926408 8 Br px 282 8.618583 9 C s
369 -7.194866 12 C s 189 6.649259 7 C px
253 -6.174547 8 Br fxxx 258 -5.967878 8 Br fxzz
209 -5.812370 8 Br s 155 5.663448 6 C s
Vector 407 Occ=0.000000D+00 E= 4.875546D+00
MO Center= -1.2D-01, 5.8D-01, -2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.760664 8 Br px 214 9.567443 8 Br px
210 -8.460829 8 Br s 253 -6.502060 8 Br fxxx
258 -6.227202 8 Br fxzz 256 -6.163823 8 Br fxyy
209 -5.116659 8 Br s 268 -5.004814 8 Br fxzz
189 4.968419 7 C px 266 -4.715733 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924232D+00
MO Center= -3.2D-01, -1.7D-01, -3.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.315924 8 Br px 210 -4.500525 8 Br s
214 3.368935 8 Br px 209 -3.101267 8 Br s
189 2.899119 7 C px 155 2.595543 6 C s
253 -2.568696 8 Br fxxx 258 -2.325495 8 Br fxzz
256 -2.206841 8 Br fxyy 184 -2.124177 7 C s
Vector 409 Occ=0.000000D+00 E= 5.032705D+00
MO Center= -2.0D+00, 5.3D-01, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.409099 8 Br px 214 13.269064 8 Br px
258 -8.235704 8 Br fxzz 256 -8.182221 8 Br fxyy
253 -8.031286 8 Br fxxx 209 7.182495 8 Br s
266 -7.079499 8 Br fxyy 268 -7.076461 8 Br fxzz
263 -6.671619 8 Br fxxx 220 -6.274015 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.033248D+00
MO Center= -2.0D-01, -4.2D-01, -2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.352813 8 Br px 214 19.218393 8 Br px
258 -11.925646 8 Br fxzz 256 -11.849189 8 Br fxyy
253 -11.634347 8 Br fxxx 209 10.442640 8 Br s
266 -10.256945 8 Br fxyy 268 -10.256294 8 Br fxzz
263 -9.665552 8 Br fxxx 220 -9.088608 8 Br px
Vector 411 Occ=0.000000D+00 E= 5.110240D+00
MO Center= -8.0D-01, 2.1D+00, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.487129 8 Br px 214 4.060610 8 Br px
256 -2.620593 8 Br fxyy 189 2.560574 7 C px
258 -2.460252 8 Br fxzz 155 2.413555 6 C s
253 -2.420513 8 Br fxxx 112 2.380902 4 C dxy
210 -2.334530 8 Br s 370 -2.224263 12 C px
Vector 412 Occ=0.000000D+00 E= 5.142192D+00
MO Center= -7.6D-01, -6.7D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.043172 8 Br px 214 10.384067 8 Br px
209 10.205427 8 Br s 258 -6.350244 8 Br fxzz
256 -6.287835 8 Br fxyy 253 -6.039851 8 Br fxxx
266 -5.783531 8 Br fxyy 268 -5.683278 8 Br fxzz
263 -5.623021 8 Br fxxx 220 -5.007534 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.214200D+00
MO Center= 1.5D-01, 1.7D+00, -9.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.930668 15 H s 140 -3.892042 5 C dxx
114 3.747148 4 C dyy 112 3.692602 4 C dxy
83 2.949543 3 C dxy 122 -2.859079 5 C s
93 2.673814 4 C s 420 2.512550 16 H s
157 2.488090 6 C py 369 -2.421831 12 C s
Vector 414 Occ=0.000000D+00 E= 5.225300D+00
MO Center= -1.1D+00, -4.4D-01, -6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.492223 10 C dyy 297 3.428489 9 C dxy
354 -3.430117 11 C dxx 217 3.316659 8 Br px
430 3.018277 17 H s 307 2.884495 10 C s
440 -2.531166 18 H s 450 2.493344 19 H s
157 2.233707 6 C py 326 2.195244 10 C dxy
Vector 415 Occ=0.000000D+00 E= 5.229351D+00
MO Center= -7.2D-01, -6.3D-01, -5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.760019 8 Br px 209 6.814451 8 Br s
214 6.420195 8 Br px 256 -3.811932 8 Br fxyy
258 -3.774757 8 Br fxzz 184 3.752002 7 C s
440 -3.709240 18 H s 326 3.562569 10 C dxy
253 -3.530742 8 Br fxxx 266 -3.469727 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.318407D+00
MO Center= -8.3D-01, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.881053 12 C s 155 4.511780 6 C s
169 -4.187280 6 C dxx 383 4.127325 12 C dxx
152 3.097515 6 C px 54 -3.050244 2 C dxy
366 3.043964 12 C px 141 -2.940681 5 C dxy
172 2.924524 6 C dyy 282 2.890051 9 C s
Vector 417 Occ=0.000000D+00 E= 5.371239D+00
MO Center= -8.2D-01, 1.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.095136 6 C dxy 384 6.919470 12 C dxy
39 -4.983735 2 C s 126 4.339629 5 C s
184 -4.254606 7 C s 340 3.756770 11 C s
68 3.254158 3 C s 97 -3.102120 4 C s
182 2.810278 7 C py 338 -2.725763 11 C py
Vector 418 Occ=0.000000D+00 E= 5.776710D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.345703 12 C py 369 4.689872 12 C s
39 -4.597236 2 C s 40 -4.500525 2 C px
340 4.361280 11 C s 68 3.777141 3 C s
384 3.371738 12 C dxy 155 -3.054958 6 C s
157 -2.966121 6 C py 170 2.622778 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.212113D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.167604 12 C px 155 -4.042230 6 C s
68 3.753366 3 C s 384 3.012466 12 C dxy
83 -2.919177 3 C dxy 56 2.698465 2 C dyy
369 2.600676 12 C s 156 2.586231 6 C px
41 -2.536969 2 C py 97 -2.263780 4 C s
Vector 420 Occ=0.000000D+00 E= 6.880847D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.988411 1 O dyz 28 -1.216137 1 O dyz
57 0.545268 2 C dyz 84 0.285951 3 C dxz
398 0.258548 13 H pz 13 -0.246495 1 O pz
387 0.246705 12 C dyz 55 -0.200348 2 C dxz
86 0.161797 3 C dyz 385 -0.158502 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.947185D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.001246 1 O dxz 26 -1.341430 1 O dxz
55 -0.784884 2 C dxz 13 -0.326336 1 O pz
385 0.308882 12 C dxz 387 0.302218 12 C dyz
86 -0.291725 3 C dyz 84 0.197487 3 C dxz
358 0.194360 11 C dyz 57 -0.170006 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.279237D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.827970 1 O s 369 -3.262487 12 C s
54 2.791317 2 C dxy 12 2.356510 1 O py
390 -2.047471 13 H s 340 1.948654 11 C s
35 -1.842364 2 C s 386 1.837654 12 C dyy
365 1.639142 12 C s 155 1.483380 6 C s
Vector 423 Occ=0.000000D+00 E= 7.400983D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.703223 1 O s 68 -4.498864 3 C s
155 4.035142 6 C s 40 3.838002 2 C px
369 -3.161361 12 C s 35 -2.729408 2 C s
39 2.427737 2 C s 64 2.364466 3 C s
97 2.360147 4 C s 370 -2.322683 12 C px
Vector 424 Occ=0.000000D+00 E= 7.506643D+00
MO Center= -3.7D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.406620 3 C s 11 -2.556557 1 O px
40 -2.427322 2 C px 41 -2.228039 2 C py
390 -1.924886 13 H s 370 1.905090 12 C px
44 -1.871823 2 C px 53 1.821086 2 C dxx
155 -1.586144 6 C s 14 -1.569483 1 O s
Vector 425 Occ=0.000000D+00 E= 8.569789D+00
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.665917 8 Br s 365 2.613252 12 C s
151 2.564357 6 C s 278 2.540765 9 C s
336 2.495882 11 C s 64 2.392799 3 C s
307 2.317498 10 C s 122 2.204348 5 C s
93 2.006596 4 C s 39 1.931261 2 C s
Vector 426 Occ=0.000000D+00 E= 8.623921D+00
MO Center= -8.6D-01, 5.1D-01, -5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.425294 3 C s 278 -3.082141 9 C s
93 3.064407 4 C s 307 -2.822339 10 C s
39 2.458720 2 C s 97 2.213742 4 C s
122 2.174849 5 C s 336 -2.083924 11 C s
68 2.001788 3 C s 184 -2.006808 7 C s
Vector 427 Occ=0.000000D+00 E= 8.678430D+00
MO Center= -8.1D-01, 3.4D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.139040 2 C s 151 -2.896678 6 C s
184 -2.885617 7 C s 180 -2.731731 7 C s
35 2.676695 2 C s 122 -2.651091 5 C s
336 2.511133 11 C s 365 2.131915 12 C s
340 1.995478 11 C s 126 -1.828102 5 C s
Vector 428 Occ=0.000000D+00 E= 8.734832D+00
MO Center= -8.4D-01, 2.6D-01, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.043842 12 C s 151 3.720298 6 C s
369 2.517300 12 C s 93 -2.425587 4 C s
278 -2.381330 9 C s 307 -2.305658 10 C s
155 2.107440 6 C s 64 -1.955180 3 C s
311 -1.848042 10 C s 382 -1.809972 12 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751963D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.841351 7 C s 35 2.787005 2 C s
122 -2.794993 5 C s 336 -2.739115 11 C s
39 2.124964 2 C s 184 2.074148 7 C s
97 -2.008270 4 C s 278 2.011786 9 C s
64 1.904005 3 C s 311 -1.894990 10 C s
Vector 430 Occ=0.000000D+00 E= 8.911440D+00
MO Center= -8.9D-01, 5.2D-01, -5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.455062 2 C s 126 3.974402 5 C s
340 -3.678848 11 C s 184 -3.620898 7 C s
68 -3.132148 3 C s 122 2.725906 5 C s
282 2.607980 9 C s 35 2.494373 2 C s
336 -2.503069 11 C s 180 -2.061661 7 C s
Vector 431 Occ=0.000000D+00 E= 8.926467D+00
MO Center= -8.3D-01, 2.7D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.606540 10 C s 369 -5.255052 12 C s
155 5.101248 6 C s 101 3.999435 4 C s
311 3.912400 10 C s 97 -3.792859 4 C s
130 3.669433 5 C s 282 -3.483137 9 C s
68 3.213020 3 C s 72 -2.720992 3 C s
Vector 432 Occ=0.000000D+00 E= 8.969269D+00
MO Center= -8.5D-01, 1.1D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.346650 7 C s 39 4.608793 2 C s
340 4.336145 11 C s 126 3.681110 5 C s
282 -3.362450 9 C s 68 -3.342010 3 C s
155 -3.225404 6 C s 369 -3.099853 12 C s
336 2.342710 11 C s 180 2.096244 7 C s
Vector 433 Occ=0.000000D+00 E= 8.998611D+00
MO Center= -7.7D-01, 3.2D-01, -4.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.172709 4 C s 311 5.193155 10 C s
282 -4.915870 9 C s 68 -4.703387 3 C s
126 -3.089040 5 C s 340 -2.982762 11 C s
184 2.954264 7 C s 39 2.729109 2 C s
93 2.410392 4 C s 307 2.322506 10 C s
Vector 434 Occ=0.000000D+00 E= 9.112409D+00
MO Center= -7.7D-01, 3.3D-01, -4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.073806 6 C s 369 -8.733285 12 C s
184 -6.557403 7 C s 126 -6.268039 5 C s
39 6.213162 2 C s 340 5.792991 11 C s
68 -5.630701 3 C s 97 5.474881 4 C s
311 -5.226972 10 C s 282 5.113821 9 C s
Vector 435 Occ=0.000000D+00 E= 1.020242D+01
MO Center= 2.3D+00, -8.9D-01, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.434021 8 Br s 206 38.815704 8 Br s
209 33.615034 8 Br s 208 -20.116888 8 Br s
241 -18.046811 8 Br dxx 244 -17.196585 8 Br dyy
246 -17.110077 8 Br dzz 238 -13.465232 8 Br dyy
240 -13.501226 8 Br dzz 235 -13.005841 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781477D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.578214 1 O s 10 7.058955 1 O s
18 -3.331558 1 O dxx 23 -3.330134 1 O dzz
21 -3.307586 1 O dyy 39 2.990464 2 C s
14 -2.906030 1 O s 27 -2.845338 1 O dyy
24 -2.827566 1 O dxx 29 -2.835370 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454119D+01
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.192508 7 C s 311 2.898542 10 C s
39 2.677720 2 C s 336 2.594521 11 C s
278 2.408831 9 C s 122 2.269770 5 C s
64 2.177913 3 C s 307 2.021800 10 C s
369 2.025757 12 C s 97 1.955283 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528697D+01
MO Center= -8.1D-01, 5.0D-01, -4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.709416 4 C s 93 3.348257 4 C s
307 -3.066113 10 C s 311 -3.046133 10 C s
64 2.996421 3 C s 278 -2.870774 9 C s
89 -2.446823 4 C s 303 2.180636 10 C s
68 2.042098 3 C s 122 2.020877 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584703D+01
MO Center= -1.1D+00, 2.4D-01, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.445499 12 C s 282 5.369077 9 C s
39 -5.072223 2 C s 340 -4.232526 11 C s
315 4.026206 10 C s 97 3.992469 4 C s
278 2.879061 9 C s 101 -2.636950 4 C s
130 -2.647240 5 C s 155 -2.601937 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587864D+01
MO Center= -5.5D-01, 8.4D-01, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.716858 5 C s 155 5.547681 6 C s
68 5.455838 3 C s 184 -5.072780 7 C s
39 -3.520369 2 C s 311 3.494024 10 C s
122 -3.054487 5 C s 101 2.903914 4 C s
315 -2.903224 10 C s 118 2.745308 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596371D+01
MO Center= -9.1D-01, 2.4D-01, -5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.753155 9 C s 68 4.553041 3 C s
311 -4.569645 10 C s 97 -3.793513 4 C s
64 3.081723 3 C s 278 2.907405 9 C s
307 -2.914607 10 C s 93 -2.516912 4 C s
60 -2.446973 3 C s 274 -2.340197 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618236D+01
MO Center= -1.2D+00, -3.7D-02, -6.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.229134 11 C s 97 3.879265 4 C s
126 -3.890949 5 C s 336 3.894590 11 C s
311 -3.831518 10 C s 315 3.842418 10 C s
332 -2.914456 11 C s 101 -2.562399 4 C s
122 -2.527076 5 C s 184 2.495584 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628573D+01
MO Center= -1.0D+00, 5.5D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.606013 7 C s 39 4.349493 2 C s
151 -3.998871 6 C s 35 3.737896 2 C s
365 3.341910 12 C s 282 2.991766 9 C s
31 -2.646551 2 C s 147 2.410304 6 C s
315 2.328816 10 C s 361 -2.154537 12 C s
Vector 444 Occ=0.000000D+00 E= 3.648034D+01
MO Center= -7.7D-01, 2.6D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.447811 12 C s 151 4.364112 6 C s
147 -2.754368 6 C s 361 -2.728242 12 C s
369 2.416483 12 C s 278 -2.265823 9 C s
169 -2.184679 6 C dxx 93 -2.051130 4 C s
155 2.060082 6 C s 383 -1.978324 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.666331D+01
MO Center= -1.7D-01, -1.4D-01, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.812728 7 C s 371 3.772102 12 C py
157 -3.661078 6 C py 198 -3.520400 7 C dxx
176 -3.451194 7 C s 122 -3.406609 5 C s
184 3.259762 7 C s 170 2.990240 6 C dxy
336 -2.764394 11 C s 35 2.623206 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708585D+01
MO Center= -9.4D-01, 4.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.478849 2 C s 184 -5.347132 7 C s
369 -4.988119 12 C s 155 4.908046 6 C s
340 4.398918 11 C s 126 -3.689128 5 C s
282 3.430927 9 C s 35 3.299276 2 C s
68 -3.307079 3 C s 311 -3.274080 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777248D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.265093 1 O s 6 5.239804 1 O s
2 -4.393683 1 O s 39 3.347844 2 C s
14 -3.181868 1 O s 1 2.724619 1 O s
24 -2.654823 1 O dxx 27 -2.646847 1 O dyy
68 -2.654998 3 C s 29 -2.625156 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.823206D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036378 8 Br s 229 -16.000800 8 Br dxx
232 -15.994993 8 Br dyy 234 -15.994741 8 Br dzz
205 15.446870 8 Br s 208 13.258444 8 Br s
207 5.781418 8 Br s 238 -4.162644 8 Br dyy
240 -4.164198 8 Br dzz 235 -4.125812 8 Br dxx
center of mass
--------------
x = 0.28907312 y = -0.08578526 z = -0.03726238
moments of inertia (a.u.)
------------------
1868.619968596192 1098.206917591161 -112.957034152220
1098.206917591161 3433.293017200019 28.959128400963
-112.957034152220 28.959128400963 5294.401444634001
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -0.797890 -0.496383 -0.496383 0.194876
1 0 1 0 0.603621 -1.203591 -1.203591 3.010802
1 0 0 1 -0.020284 2.545870 2.545870 -5.112024
2 2 0 0 -56.997020 -868.739718 -868.739718 1680.482417
2 1 1 0 -3.411098 258.628837 258.628837 -520.668773
2 1 0 1 0.251968 -27.589948 -27.589948 55.431864
2 0 2 0 -50.628394 -532.752437 -532.752437 1014.876481
2 0 1 1 -0.063955 6.589405 6.589405 -13.242766
2 0 0 2 -64.566942 -33.326781 -33.326781 2.086619
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-Br1C10H7O1-91701.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 23016.3 date: Tue Jan 8 12:58:40 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40552E-07
Largest S eigenvalue : 9.85047E-06
Time after variat. SCF: 23017.6
Time prior to 1st pass: 23017.7
Total DFT energy = -3034.885410546855
One electron energy = -6000.616533057871
Coulomb energy = 2219.649734023077
Exchange-Corr. energy = -156.899302048531
Nuclear repulsion energy = 902.980690536469
Numeric. integr. density = 110.000011406837
Total iterative time = 536.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.838405 2.624092 -0.275307 0.004822 -0.001417 0.000054
2 C -4.274113 2.834315 -0.181573 0.000000 0.000000 0.000000
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 23707.4 date: Tue Jan 8 13:10:11 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40599E-07
Largest S eigenvalue : 9.79594E-06
Time after variat. SCF: 23708.7
Time prior to 1st pass: 23708.8
Total DFT energy = -3034.885411061000
One electron energy = -5999.921452956690
Coulomb energy = 2219.297151718999
Exchange-Corr. energy = -156.896390640488
Nuclear repulsion energy = 902.635280817180
Numeric. integr. density = 110.000010886970
Total iterative time = 539.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.858405 2.624092 -0.275307 -0.004668 0.001505 -0.000223
2 C -4.274113 2.834315 -0.181573 0.000000 0.000000 0.000000
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 24409.8 date: Tue Jan 8 13:21:53 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40566E-07
Largest S eigenvalue : 9.84705E-06
Time after variat. SCF: 24411.3
Time prior to 1st pass: 24411.4
Total DFT energy = -3034.885406303267
One electron energy = -6000.250864134972
Coulomb energy = 2219.463907777894
Exchange-Corr. energy = -156.900281014003
Nuclear repulsion energy = 902.801831067815
Numeric. integr. density = 110.000011670251
Total iterative time = 948.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.634092 -0.275307 -0.001513 0.005737 -0.000079
2 C -4.274113 2.834315 -0.181573 0.000000 0.000000 0.000000
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 25520.7 date: Tue Jan 8 13:40:24 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40585E-07
Largest S eigenvalue : 9.79968E-06
Time after variat. SCF: 25522.0
Time prior to 1st pass: 25522.1
Total DFT energy = -3034.885407085179
One electron energy = -6000.285637926765
Coulomb energy = 2219.482246001636
Exchange-Corr. energy = -156.895400076065
Nuclear repulsion energy = 902.813384916014
Numeric. integr. density = 110.000010791669
Total iterative time = 920.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.614092 -0.275307 0.001445 -0.005542 -0.000096
2 C -4.274113 2.834315 -0.181573 0.000000 0.000000 0.000000
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 26606.9 date: Tue Jan 8 13:58:30 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40578E-07
Largest S eigenvalue : 9.82340E-06
Time after variat. SCF: 26608.2
Time prior to 1st pass: 26608.3
Total DFT energy = -3034.885434439511
One electron energy = -6000.280495426184
Coulomb energy = 2219.479329966951
Exchange-Corr. energy = -156.897907785957
Nuclear repulsion energy = 902.813638805679
Numeric. integr. density = 110.000011212360
Total iterative time = 535.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.265307 0.000151 0.000022 0.000180
2 C -4.274113 2.834315 -0.181573 0.000000 0.000000 0.000000
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 27302.2 date: Tue Jan 8 14:10:06 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40575E-07
Largest S eigenvalue : 9.82546E-06
Time after variat. SCF: 27303.5
Time prior to 1st pass: 27303.5
Total DFT energy = -3034.885432687340
One electron energy = -6000.255309825090
Coulomb energy = 2219.466657714529
Exchange-Corr. energy = -156.897772826373
Nuclear repulsion energy = 902.800992249594
Numeric. integr. density = 110.000011117986
Total iterative time = 535.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.285307 -0.000133 0.000006 -0.000355
2 C -4.274113 2.834315 -0.181573 0.000000 0.000000 0.000000
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 28005.0 date: Tue Jan 8 14:21:48 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40632E-07
Largest S eigenvalue : 9.77353E-06
Time after variat. SCF: 28006.3
Time prior to 1st pass: 28006.3
Total DFT energy = -3034.885402230942
One electron energy = -6000.364887729336
Coulomb energy = 2219.521645744666
Exchange-Corr. energy = -156.898092600045
Nuclear repulsion energy = 902.855932353773
Numeric. integr. density = 110.000011495144
Total iterative time = 895.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.002721 0.000081 -0.000167
2 C -4.264113 2.834315 -0.181573 0.006493 0.000347 0.000213
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 29161.3 date: Tue Jan 8 14:41:05 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40516E-07
Largest S eigenvalue : 9.87482E-06
Time after variat. SCF: 29162.6
Time prior to 1st pass: 29162.7
Total DFT energy = -3034.885401862248
One electron energy = -6000.172835418195
Coulomb energy = 2219.425115994109
Exchange-Corr. energy = -156.897606738220
Nuclear repulsion energy = 902.759924300059
Numeric. integr. density = 110.000010821024
Total iterative time = 921.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.002849 -0.000015 -0.000003
2 C -4.284113 2.834315 -0.181573 -0.006651 -0.000372 -0.000144
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 30311.0 date: Tue Jan 8 15:00:14 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40484E-07
Largest S eigenvalue : 9.75753E-06
Time after variat. SCF: 30312.2
Time prior to 1st pass: 30312.3
Total DFT energy = -3034.885399874503
One electron energy = -6000.192710070964
Coulomb energy = 2219.436456946587
Exchange-Corr. energy = -156.898124825997
Nuclear repulsion energy = 902.768978075872
Numeric. integr. density = 110.000011810018
Total iterative time = 896.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000450 -0.001091 -0.000109
2 C -4.274113 2.844315 -0.181573 0.000384 0.007106 0.000079
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 31441.1 date: Tue Jan 8 15:19:04 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40659E-07
Largest S eigenvalue : 9.89193E-06
Time after variat. SCF: 31442.4
Time prior to 1st pass: 31442.4
Total DFT energy = -3034.885399021362
One electron energy = -6000.344598144407
Coulomb energy = 2219.510186415875
Exchange-Corr. energy = -156.897579171555
Nuclear repulsion energy = 902.846591878725
Numeric. integr. density = 110.000010580481
Total iterative time = 914.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000461 0.001150 -0.000065
2 C -4.274113 2.824315 -0.181573 -0.000335 -0.007099 -0.000002
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 32607.5 date: Tue Jan 8 15:38:31 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41136E-07
Largest S eigenvalue : 9.82524E-06
Time after variat. SCF: 32609.2
Time prior to 1st pass: 32609.3
Total DFT energy = -3034.885426692942
One electron energy = -6000.270727872303
Coulomb energy = 2219.474532058403
Exchange-Corr. energy = -156.897889931616
Nuclear repulsion energy = 902.808659052575
Numeric. integr. density = 110.000011187960
Total iterative time = 550.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000078 0.000028 -0.000506
2 C -4.274113 2.834315 -0.171573 0.000172 0.000027 0.001605
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 33448.8 date: Tue Jan 8 15:52:32 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41310E-07
Largest S eigenvalue : 9.82624E-06
Time after variat. SCF: 33450.5
Time prior to 1st pass: 33450.5
Total DFT energy = -3034.885427445729
One electron energy = -6000.264475999918
Coulomb energy = 2219.471077490393
Exchange-Corr. energy = -156.897761666367
Nuclear repulsion energy = 902.805732730162
Numeric. integr. density = 110.000011155393
Total iterative time = 596.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000096 0.000032 0.000330
2 C -4.274113 2.834315 -0.191573 -0.000235 -0.000065 -0.001532
3 C -3.057908 5.124958 -0.128122 0.000000 0.000000 0.000000
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 34292.6 date: Tue Jan 8 16:06:36 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40199E-07
Largest S eigenvalue : 9.82278E-06
Time after variat. SCF: 34293.9
Time prior to 1st pass: 34293.9
Total DFT energy = -3034.885398600663
One electron energy = -6000.352916539222
Coulomb energy = 2219.516580228876
Exchange-Corr. energy = -156.897755201154
Nuclear repulsion energy = 902.848692910837
Numeric. integr. density = 110.000011100786
Total iterative time = 557.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000508 -0.000444 -0.000111
2 C -4.274113 2.834315 -0.181573 -0.001647 -0.000423 0.000000
3 C -3.047908 5.124958 -0.128122 0.006832 -0.000109 0.000142
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 35132.0 date: Tue Jan 8 16:20:35 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40948E-07
Largest S eigenvalue : 9.82657E-06
Time after variat. SCF: 35133.3
Time prior to 1st pass: 35133.4
Total DFT energy = -3034.885399046165
One electron energy = -6000.184454411521
Coulomb energy = 2219.430021152957
Exchange-Corr. energy = -156.897933612807
Nuclear repulsion energy = 902.766967825206
Numeric. integr. density = 110.000011311343
Total iterative time = 540.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000526 0.000504 -0.000063
2 C -4.274113 2.834315 -0.181573 0.001599 0.000429 0.000074
3 C -3.067908 5.124958 -0.128122 -0.006724 0.000125 -0.000256
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 35951.8 date: Tue Jan 8 16:34:15 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41082E-07
Largest S eigenvalue : 9.92145E-06
Time after variat. SCF: 35953.0
Time prior to 1st pass: 35953.1
Total DFT energy = -3034.885398597083
One electron energy = -6000.036781879549
Coulomb energy = 2219.356051438811
Exchange-Corr. energy = -156.896773141515
Nuclear repulsion energy = 902.692104985169
Numeric. integr. density = 110.000010876686
Total iterative time = 1040.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000098 0.000040 -0.000091
2 C -4.274113 2.834315 -0.181573 -0.001153 -0.003189 -0.000015
3 C -3.057908 5.134958 -0.128122 -0.000224 0.007304 -0.000038
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 37289.2 date: Tue Jan 8 16:56:33 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40058E-07
Largest S eigenvalue : 9.73075E-06
Time after variat. SCF: 37290.5
Time prior to 1st pass: 37290.6
Total DFT energy = -3034.885398141125
One electron energy = -6000.500363521528
Coulomb energy = 2219.590423717243
Exchange-Corr. energy = -156.898918326058
Nuclear repulsion energy = 902.923459989219
Numeric. integr. density = 110.000011528079
Total iterative time = 892.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000111 0.000019 -0.000083
2 C -4.274113 2.834315 -0.181573 0.001161 0.003253 0.000091
3 C -3.057908 5.114958 -0.128122 0.000113 -0.007326 -0.000083
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 38454.3 date: Tue Jan 8 17:15:58 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40895E-07
Largest S eigenvalue : 9.82338E-06
Time after variat. SCF: 38455.6
Time prior to 1st pass: 38455.6
Total DFT energy = -3034.885429642650
One electron energy = -6000.269721988280
Coulomb energy = 2219.473903449798
Exchange-Corr. energy = -156.897812757409
Nuclear repulsion energy = 902.808201653242
Numeric. integr. density = 110.000011162737
Total iterative time = 553.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000024 0.000009 0.000012
2 C -4.274113 2.834315 -0.181573 -0.000066 -0.000044 -0.000603
3 C -3.057908 5.124958 -0.118122 0.000217 0.000040 0.001115
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 39289.3 date: Tue Jan 8 17:29:53 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40832E-07
Largest S eigenvalue : 9.82606E-06
Time after variat. SCF: 39290.6
Time prior to 1st pass: 39290.6
Total DFT energy = -3034.885428470055
One electron energy = -6000.265825542884
Coulomb energy = 2219.471831516659
Exchange-Corr. energy = -156.897825465895
Nuclear repulsion energy = 902.806391022065
Numeric. integr. density = 110.000011160337
Total iterative time = 569.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000040 0.000050 -0.000186
2 C -4.274113 2.834315 -0.181573 0.000004 0.000001 0.000676
3 C -3.057908 5.124958 -0.138122 -0.000206 -0.000025 -0.001232
4 C -0.401004 5.214345 -0.033047 0.000000 0.000000 0.000000
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 40152.5 date: Tue Jan 8 17:44:16 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40068E-07
Largest S eigenvalue : 9.83217E-06
Time after variat. SCF: 40153.7
Time prior to 1st pass: 40153.8
Total DFT energy = -3034.885400390207
One electron energy = -6000.203090641223
Coulomb energy = 2219.438641237232
Exchange-Corr. energy = -156.897535237202
Nuclear repulsion energy = 902.776584250986
Numeric. integr. density = 110.000010986053
Total iterative time = 551.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000080 0.000073 -0.000088
2 C -4.274113 2.834315 -0.181573 -0.000363 -0.000848 0.000020
3 C -3.057908 5.124958 -0.128122 -0.002941 0.000250 -0.000142
4 C -0.391004 5.214345 -0.033047 0.006552 0.000033 0.000203
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 41036.1 date: Tue Jan 8 17:59:00 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41076E-07
Largest S eigenvalue : 9.81626E-06
Time after variat. SCF: 41037.4
Time prior to 1st pass: 41037.4
Total DFT energy = -3034.885399978421
One electron energy = -6000.334247830220
Coulomb energy = 2219.507942429646
Exchange-Corr. energy = -156.898146631154
Nuclear repulsion energy = 902.839052053308
Numeric. integr. density = 110.000011384459
Total iterative time = 546.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000060 -0.000014 -0.000086
2 C -4.274113 2.834315 -0.181573 0.000310 0.000824 0.000053
3 C -3.057908 5.124958 -0.128122 0.003060 -0.000229 0.000030
4 C -0.411004 5.214345 -0.033047 -0.006656 -0.000019 -0.000171
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 41919.5 date: Tue Jan 8 18:13:43 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40315E-07
Largest S eigenvalue : 9.80582E-06
Time after variat. SCF: 41920.7
Time prior to 1st pass: 41920.8
Total DFT energy = -3034.885395782715
One electron energy = -6000.033540643912
Coulomb energy = 2219.357186236475
Exchange-Corr. energy = -156.896847640954
Nuclear repulsion energy = 902.687806265676
Numeric. integr. density = 110.000011176618
Total iterative time = 554.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000036 -0.000024 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000389 0.000268 0.000025
3 C -3.057908 5.124958 -0.128122 -0.000369 -0.001267 -0.000075
4 C -0.401004 5.224345 -0.033047 0.000062 0.007539 0.000052
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 42814.3 date: Tue Jan 8 18:28:38 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40833E-07
Largest S eigenvalue : 9.84476E-06
Time after variat. SCF: 42815.6
Time prior to 1st pass: 42815.6
Total DFT energy = -3034.885395225816
One electron energy = -6000.503723620469
Coulomb energy = 2219.589394605390
Exchange-Corr. energy = -156.898830987497
Nuclear repulsion energy = 902.927764776759
Numeric. integr. density = 110.000011228272
Total iterative time = 547.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000019 0.000084 -0.000088
2 C -4.274113 2.834315 -0.181573 0.000336 -0.000300 0.000048
3 C -3.057908 5.124958 -0.128122 0.000369 0.001285 -0.000042
4 C -0.401004 5.204345 -0.033047 0.000058 -0.007500 -0.000012
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 43728.9 date: Tue Jan 8 18:43:52 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40824E-07
Largest S eigenvalue : 9.82626E-06
Time after variat. SCF: 43730.6
Time prior to 1st pass: 43730.7
Total DFT energy = -3034.885428076633
One electron energy = -6000.264218700835
Coulomb energy = 2219.471028398185
Exchange-Corr. energy = -156.897800837914
Nuclear repulsion energy = 902.805563063931
Numeric. integr. density = 110.000011147125
Total iterative time = 543.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000016 0.000031 -0.000002
2 C -4.274113 2.834315 -0.181573 -0.000056 -0.000056 0.000053
3 C -3.057908 5.124958 -0.128122 -0.000092 0.000014 -0.000622
4 C -0.401004 5.214345 -0.023047 0.000202 0.000044 0.001351
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 44621.5 date: Tue Jan 8 18:58:45 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40925E-07
Largest S eigenvalue : 9.82321E-06
Time after variat. SCF: 44622.8
Time prior to 1st pass: 44622.8
Total DFT energy = -3034.885428431794
One electron energy = -6000.271389462760
Coulomb energy = 2219.474750361758
Exchange-Corr. energy = -156.897837304961
Nuclear repulsion energy = 902.809047974169
Numeric. integr. density = 110.000011178757
Total iterative time = 536.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000006 0.000029 -0.000172
2 C -4.274113 2.834315 -0.181573 -0.000004 0.000021 0.000020
3 C -3.057908 5.124958 -0.128122 0.000090 0.000003 0.000504
4 C -0.401004 5.214345 -0.043047 -0.000200 -0.000015 -0.001315
5 C 1.010801 3.044430 0.005426 0.000000 0.000000 0.000000
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 45495.5 date: Tue Jan 8 19:13:19 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.42657E-07
Largest S eigenvalue : 9.84638E-06
Time after variat. SCF: 45496.8
Time prior to 1st pass: 45496.9
Total DFT energy = -3034.885396652162
One electron energy = -6000.143609329621
Coulomb energy = 2219.411662551770
Exchange-Corr. energy = -156.896994089206
Nuclear repulsion energy = 902.743544214894
Numeric. integr. density = 110.000010965453
Total iterative time = 535.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000023 0.000026 -0.000088
2 C -4.274113 2.834315 -0.181573 -0.000018 0.000033 0.000038
3 C -3.057908 5.124958 -0.128122 -0.000416 0.000252 -0.000075
4 C -0.401004 5.214345 -0.033047 -0.002007 0.001444 -0.000024
5 C 1.020801 3.044430 0.005426 0.007542 -0.000499 0.000172
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 46409.2 date: Tue Jan 8 19:28:33 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38474E-07
Largest S eigenvalue : 9.80061E-06
Time after variat. SCF: 46410.5
Time prior to 1st pass: 46410.5
Total DFT energy = -3034.885396650086
One electron energy = -6000.393248906848
Coulomb energy = 2219.534634569220
Exchange-Corr. energy = -156.898682680235
Nuclear repulsion energy = 902.871900367778
Numeric. integr. density = 110.000011441418
Total iterative time = 536.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000035 0.000032 -0.000086
2 C -4.274113 2.834315 -0.181573 -0.000039 -0.000063 0.000035
3 C -3.057908 5.124958 -0.128122 0.000426 -0.000231 -0.000042
4 C -0.401004 5.214345 -0.033047 0.002021 -0.001443 0.000061
5 C 1.000801 3.044430 0.005426 -0.007435 0.000497 -0.000263
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 47325.8 date: Tue Jan 8 19:43:49 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41285E-07
Largest S eigenvalue : 9.82166E-06
Time after variat. SCF: 47327.5
Time prior to 1st pass: 47327.5
Total DFT energy = -3034.885402458993
One electron energy = -6000.116203277708
Coulomb energy = 2219.397225497099
Exchange-Corr. energy = -156.898113106369
Nuclear repulsion energy = 902.731688427985
Numeric. integr. density = 110.000011885755
Total iterative time = 893.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000012 0.000081 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000029 -0.000615 0.000034
3 C -3.057908 5.124958 -0.128122 0.000651 0.000325 -0.000035
4 C -0.401004 5.214345 -0.033047 0.000892 -0.003077 0.000036
5 C 1.010801 3.054430 0.005426 -0.000523 0.006577 -0.000039
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 48604.6 date: Tue Jan 8 20:05:08 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.39861E-07
Largest S eigenvalue : 9.82677E-06
Time after variat. SCF: 48605.9
Time prior to 1st pass: 48605.9
Total DFT energy = -3034.885401540214
One electron energy = -6000.421621402088
Coulomb energy = 2219.549658253774
Exchange-Corr. energy = -156.897593188024
Nuclear repulsion energy = 902.884154796124
Numeric. integr. density = 110.000010420985
Total iterative time = 895.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000003 -0.000024 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000027 0.000588 0.000039
3 C -3.057908 5.124958 -0.128122 -0.000644 -0.000305 -0.000082
4 C -0.401004 5.214345 -0.033047 -0.000827 0.003036 0.000002
5 C 1.010801 3.034430 0.005426 0.000405 -0.006606 -0.000061
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 49889.5 date: Tue Jan 8 20:26:33 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41467E-07
Largest S eigenvalue : 9.82522E-06
Time after variat. SCF: 49890.7
Time prior to 1st pass: 49890.8
Total DFT energy = -3034.885429057086
One electron energy = -6000.262542206838
Coulomb energy = 2219.470308584330
Exchange-Corr. energy = -156.897792799307
Nuclear repulsion energy = 902.804597364728
Numeric. integr. density = 110.000011164549
Total iterative time = 537.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000030 -0.000100
2 C -4.274113 2.834315 -0.181573 -0.000030 -0.000019 0.000019
3 C -3.057908 5.124958 -0.128122 -0.000017 0.000017 0.000023
4 C -0.401004 5.214345 -0.033047 -0.000044 0.000059 -0.000588
5 C 1.010801 3.044430 0.015426 0.000217 -0.000001 0.001222
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 50809.4 date: Tue Jan 8 20:41:53 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41199E-07
Largest S eigenvalue : 9.82543E-06
Time after variat. SCF: 50810.6
Time prior to 1st pass: 50810.7
Total DFT energy = -3034.885428080329
One electron energy = -6000.272844337577
Coulomb energy = 2219.475328586361
Exchange-Corr. energy = -156.897845539918
Nuclear repulsion energy = 902.809933210805
Numeric. integr. density = 110.000011165136
Total iterative time = 541.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000009 0.000029 -0.000074
2 C -4.274113 2.834315 -0.181573 -0.000030 -0.000016 0.000054
3 C -3.057908 5.124958 -0.128122 0.000021 -0.000001 -0.000141
4 C -0.401004 5.214345 -0.033047 0.000049 -0.000021 0.000624
5 C 1.010801 3.044430 -0.004574 -0.000230 -0.000022 -0.001318
6 C -0.188702 0.652625 -0.048531 0.000000 0.000000 0.000000
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 51722.7 date: Tue Jan 8 20:57:06 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40088E-07
Largest S eigenvalue : 9.82386E-06
Time after variat. SCF: 51724.0
Time prior to 1st pass: 51724.0
Total DFT energy = -3034.885405288373
One electron energy = -6000.288395824408
Coulomb energy = 2219.483863712375
Exchange-Corr. energy = -156.897612498533
Nuclear repulsion energy = 902.816739322194
Numeric. integr. density = 110.000011516212
Total iterative time = 894.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000020 0.000002 -0.000088
2 C -4.274113 2.834315 -0.181573 -0.000247 0.000408 0.000031
3 C -3.057908 5.124958 -0.128122 -0.000217 -0.000134 -0.000065
4 C -0.401004 5.214345 -0.033047 0.000392 0.000001 0.000030
5 C 1.010801 3.044430 0.005426 -0.001615 -0.000644 -0.000086
6 C -0.178702 0.652625 -0.048531 0.005901 0.000154 0.000183
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 53034.9 date: Tue Jan 8 21:18:58 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41049E-07
Largest S eigenvalue : 9.82230E-06
Time after variat. SCF: 53036.3
Time prior to 1st pass: 53036.3
Total DFT energy = -3034.885404944174
One electron energy = -6000.249176762757
Coulomb energy = 2219.462870119668
Exchange-Corr. energy = -156.898084042823
Nuclear repulsion energy = 902.798985741737
Numeric. integr. density = 110.000010842737
Total iterative time = 892.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000004 0.000056 -0.000086
2 C -4.274113 2.834315 -0.181573 0.000196 -0.000443 0.000043
3 C -3.057908 5.124958 -0.128122 0.000227 0.000156 -0.000051
4 C -0.401004 5.214345 -0.033047 -0.000384 0.000028 0.000007
5 C 1.010801 3.044430 0.005426 0.001604 0.000605 -0.000011
6 C -0.198702 0.652625 -0.048531 -0.006023 -0.000102 -0.000124
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 54394.7 date: Tue Jan 8 21:41:38 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.42081E-07
Largest S eigenvalue : 9.82460E-06
Time after variat. SCF: 54396.0
Time prior to 1st pass: 54396.0
Total DFT energy = -3034.885401401459
One electron energy = -6000.218226532815
Coulomb energy = 2219.450106245079
Exchange-Corr. energy = -156.897865619751
Nuclear repulsion energy = 902.780584506027
Numeric. integr. density = 110.000011300745
Total iterative time = 894.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000017 -0.000067 -0.000088
2 C -4.274113 2.834315 -0.181573 0.000250 0.000434 0.000048
3 C -3.057908 5.124958 -0.128122 -0.000356 -0.000193 -0.000072
4 C -0.401004 5.214345 -0.033047 0.000347 -0.000636 0.000027
5 C 1.010801 3.044430 0.005426 -0.000906 -0.002247 -0.000088
6 C -0.188702 0.662625 -0.048531 0.000152 0.006693 0.000062
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 55719.1 date: Tue Jan 8 22:03:42 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.39016E-07
Largest S eigenvalue : 9.82154E-06
Time after variat. SCF: 55720.3
Time prior to 1st pass: 55720.4
Total DFT energy = -3034.885401842144
One electron energy = -6000.319321554862
Coulomb energy = 2219.496615377604
Exchange-Corr. energy = -156.897839194770
Nuclear repulsion energy = 902.835143529883
Numeric. integr. density = 110.000011034648
Total iterative time = 895.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000002 0.000125 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000304 -0.000460 0.000025
3 C -3.057908 5.124958 -0.128122 0.000363 0.000209 -0.000045
4 C -0.401004 5.214345 -0.033047 -0.000334 0.000656 0.000010
5 C 1.010801 3.044430 0.005426 0.000855 0.002158 -0.000010
6 C -0.188702 0.642625 -0.048531 -0.000097 -0.006637 0.000003
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 57037.9 date: Tue Jan 8 22:25:41 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.44016E-07
Largest S eigenvalue : 9.82354E-06
Time after variat. SCF: 57039.2
Time prior to 1st pass: 57039.2
Total DFT energy = -3034.885426692857
One electron energy = -6000.267783940850
Coulomb energy = 2219.472866605141
Exchange-Corr. energy = -156.897812408976
Nuclear repulsion energy = 902.807303051828
Numeric. integr. density = 110.000011198991
Total iterative time = 535.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000004 0.000025 -0.000051
2 C -4.274113 2.834315 -0.181573 -0.000047 0.000012 0.000050
3 C -3.057908 5.124958 -0.128122 -0.000004 0.000013 -0.000103
4 C -0.401004 5.214345 -0.033047 0.000028 0.000003 0.000076
5 C 1.010801 3.044430 0.005426 -0.000038 -0.000037 -0.000690
6 C -0.188702 0.652625 -0.038531 0.000163 0.000055 0.001614
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 58015.4 date: Tue Jan 8 22:41:59 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.44352E-07
Largest S eigenvalue : 9.82360E-06
Time after variat. SCF: 58016.7
Time prior to 1st pass: 58016.7
Total DFT energy = -3034.885427317358
One electron energy = -6000.267206241905
Coulomb energy = 2219.472542624756
Exchange-Corr. energy = -156.897825935455
Nuclear repulsion energy = 902.807062235246
Numeric. integr. density = 110.000011174751
Total iterative time = 535.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000017 0.000034 -0.000123
2 C -4.274113 2.834315 -0.181573 -0.000014 -0.000045 0.000023
3 C -3.057908 5.124958 -0.128122 0.000009 0.000004 -0.000014
4 C -0.401004 5.214345 -0.033047 -0.000018 0.000026 -0.000039
5 C 1.010801 3.044430 0.005426 0.000033 0.000022 0.000595
6 C -0.188702 0.652625 -0.058531 -0.000197 -0.000002 -0.001554
7 C 1.125313 -1.689989 -0.014922 0.000000 0.000000 0.000000
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 58987.4 date: Tue Jan 8 22:58:11 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40712E-07
Largest S eigenvalue : 9.83455E-06
Time after variat. SCF: 58988.7
Time prior to 1st pass: 58988.8
Total DFT energy = -3034.885411175569
One electron energy = -6000.366783920179
Coulomb energy = 2219.521186883603
Exchange-Corr. energy = -156.896848336835
Nuclear repulsion energy = 902.857034197843
Numeric. integr. density = 110.000011216436
Total iterative time = 536.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000038 0.000043 -0.000086
2 C -4.274113 2.834315 -0.181573 -0.000079 -0.000010 0.000033
3 C -3.057908 5.124958 -0.128122 -0.000011 -0.000024 -0.000059
4 C -0.401004 5.214345 -0.033047 -0.000025 -0.000053 0.000015
5 C 1.010801 3.044430 0.005426 0.000175 0.000021 -0.000042
6 C -0.188702 0.652625 -0.048531 -0.001442 0.000795 0.000007
7 C 1.135313 -1.689989 -0.014922 0.004614 0.000447 0.000110
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 59998.2 date: Tue Jan 8 23:15:02 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40450E-07
Largest S eigenvalue : 9.81285E-06
Time after variat. SCF: 59999.5
Time prior to 1st pass: 59999.6
Total DFT energy = -3034.885411762070
One electron energy = -6000.171259826481
Coulomb energy = 2219.425561218234
Exchange-Corr. energy = -156.898821382580
Nuclear repulsion energy = 902.759108228756
Numeric. integr. density = 110.000011268038
Total iterative time = 537.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000022 0.000015 -0.000088
2 C -4.274113 2.834315 -0.181573 0.000021 -0.000022 0.000040
3 C -3.057908 5.124958 -0.128122 0.000018 0.000045 -0.000058
4 C -0.401004 5.214345 -0.033047 0.000035 0.000081 0.000022
5 C 1.010801 3.044430 0.005426 -0.000181 -0.000040 -0.000053
6 C -0.188702 0.652625 -0.048531 0.001414 -0.000766 0.000055
7 C 1.115313 -1.689989 -0.014922 -0.004464 -0.000507 -0.000127
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 61007.1 date: Tue Jan 8 23:31:51 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40526E-07
Largest S eigenvalue : 9.84534E-06
Time after variat. SCF: 61008.4
Time prior to 1st pass: 61008.4
Total DFT energy = -3034.885403028672
One electron energy = -6000.320219723191
Coulomb energy = 2219.497574953964
Exchange-Corr. energy = -156.897466740639
Nuclear repulsion energy = 902.834708481194
Numeric. integr. density = 110.000011171885
Total iterative time = 897.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000009 0.000049 -0.000088
2 C -4.274113 2.834315 -0.181573 -0.000019 -0.000179 0.000036
3 C -3.057908 5.124958 -0.128122 0.000181 0.000098 -0.000052
4 C -0.401004 5.214345 -0.033047 -0.000259 0.000134 0.000009
5 C 1.010801 3.044430 0.005426 0.000121 -0.000683 -0.000047
6 C -0.188702 0.652625 -0.048531 0.000607 -0.002097 0.000045
7 C 1.125313 -1.679989 -0.014922 0.000465 0.006323 0.000030
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 62344.2 date: Tue Jan 8 23:54:08 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40607E-07
Largest S eigenvalue : 9.80136E-06
Time after variat. SCF: 62345.5
Time prior to 1st pass: 62345.5
Total DFT energy = -3034.885403240161
One electron energy = -6000.216702725539
Coulomb energy = 2219.448830212224
Exchange-Corr. energy = -156.898244843679
Nuclear repulsion energy = 902.780714116833
Numeric. integr. density = 110.000011170337
Total iterative time = 894.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000023 0.000009 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000037 0.000149 0.000037
3 C -3.057908 5.124958 -0.128122 -0.000173 -0.000077 -0.000065
4 C -0.401004 5.214345 -0.033047 0.000268 -0.000106 0.000027
5 C 1.010801 3.044430 0.005426 -0.000129 0.000657 -0.000049
6 C -0.188702 0.652625 -0.048531 -0.000596 0.002086 0.000018
7 C 1.125313 -1.699989 -0.014922 -0.000455 -0.006400 -0.000051
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 63692.4 date: Wed Jan 9 00:16:36 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41258E-07
Largest S eigenvalue : 9.82585E-06
Time after variat. SCF: 63693.7
Time prior to 1st pass: 63693.7
Total DFT energy = -3034.885429359400
One electron energy = -6000.270873933359
Coulomb energy = 2219.474365467565
Exchange-Corr. energy = -156.897787411958
Nuclear repulsion energy = 902.808866518352
Numeric. integr. density = 110.000011166755
Total iterative time = 538.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000013 0.000031 -0.000086
2 C -4.274113 2.834315 -0.181573 -0.000031 -0.000018 0.000089
3 C -3.057908 5.124958 -0.128122 0.000005 0.000004 -0.000068
4 C -0.401004 5.214345 -0.033047 -0.000002 0.000012 0.000070
5 C 1.010801 3.044430 0.005426 0.000001 -0.000010 -0.000023
6 C -0.188702 0.652625 -0.048531 -0.000047 0.000051 -0.000595
7 C 1.125313 -1.689989 -0.004922 0.000183 0.000019 0.001123
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 64710.1 date: Wed Jan 9 00:33:33 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41167E-07
Largest S eigenvalue : 9.82332E-06
Time after variat. SCF: 64711.3
Time prior to 1st pass: 64711.4
Total DFT energy = -3034.885429170555
One electron energy = -6000.263904594298
Coulomb energy = 2219.470943035525
Exchange-Corr. energy = -156.897854457871
Nuclear repulsion energy = 902.805386846088
Numeric. integr. density = 110.000011165285
Total iterative time = 536.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000009 0.000029 -0.000088
2 C -4.274113 2.834315 -0.181573 -0.000030 -0.000017 -0.000016
3 C -3.057908 5.124958 -0.128122 0.000001 0.000012 -0.000049
4 C -0.401004 5.214345 -0.033047 0.000010 0.000019 -0.000033
5 C 1.010801 3.044430 0.005426 -0.000008 -0.000011 -0.000073
6 C -0.188702 0.652625 -0.048531 0.000006 0.000006 0.000656
7 C 1.125313 -1.689989 -0.024922 -0.000069 -0.000075 -0.001140
8 Br 4.747524 -1.745383 0.107281 0.000000 0.000000 0.000000
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 65738.9 date: Wed Jan 9 00:50:42 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40620E-07
Largest S eigenvalue : 9.82573E-06
Time after variat. SCF: 65740.6
Time prior to 1st pass: 65740.6
Total DFT energy = -3034.885426165477
One electron energy = -5999.260978595912
Coulomb energy = 2218.968317072390
Exchange-Corr. energy = -156.895906835440
Nuclear repulsion energy = 902.303142193486
Numeric. integr. density = 110.000010501782
Total iterative time = 898.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000004 0.000039 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000037 -0.000039 0.000036
3 C -3.057908 5.124958 -0.128122 0.000009 0.000015 -0.000058
4 C -0.401004 5.214345 -0.033047 -0.000005 0.000028 0.000018
5 C 1.010801 3.044430 0.005426 -0.000005 -0.000037 -0.000048
6 C -0.188702 0.652625 -0.048531 -0.000318 0.000032 0.000020
7 C 1.125313 -1.689989 -0.014922 -0.001071 -0.000014 -0.000040
8 Br 4.757524 -1.745383 0.107281 0.001789 -0.000022 0.000038
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 67171.5 date: Wed Jan 9 01:14:35 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40531E-07
Largest S eigenvalue : 9.82036E-06
Time after variat. SCF: 67172.8
Time prior to 1st pass: 67172.8
Total DFT energy = -3034.885425554103
One electron energy = -6001.278849294035
Coulomb energy = 2219.979518344849
Exchange-Corr. energy = -156.899781735749
Nuclear repulsion energy = 903.313687130833
Numeric. integr. density = 110.000011955320
Total iterative time = 894.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000010 0.000019 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000019 0.000010 0.000037
3 C -3.057908 5.124958 -0.128122 -0.000002 0.000005 -0.000059
4 C -0.401004 5.214345 -0.033047 0.000016 -0.000002 0.000019
5 C 1.010801 3.044430 0.005426 -0.000003 0.000019 -0.000048
6 C -0.188702 0.652625 -0.048531 0.000287 0.000021 0.000042
7 C 1.125313 -1.689989 -0.014922 0.001214 -0.000044 0.000024
8 Br 4.737524 -1.745383 0.107281 -0.001844 0.000005 -0.000079
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 68583.7 date: Wed Jan 9 01:38:07 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40550E-07
Largest S eigenvalue : 9.81256E-06
Time after variat. SCF: 68584.9
Time prior to 1st pass: 68585.0
Total DFT energy = -3034.885432830074
One electron energy = -6000.478686422909
Coulomb energy = 2219.578510527271
Exchange-Corr. energy = -156.897915941542
Nuclear repulsion energy = 902.912659007107
Numeric. integr. density = 110.000010598127
Total iterative time = 538.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000013 0.000025 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000031 -0.000012 0.000037
3 C -3.057908 5.124958 -0.128122 -0.000006 0.000010 -0.000059
4 C -0.401004 5.214345 -0.033047 0.000028 0.000021 0.000019
5 C 1.010801 3.044430 0.005426 0.000030 -0.000056 -0.000047
6 C -0.188702 0.652625 -0.048531 0.000170 0.000023 0.000037
7 C 1.125313 -1.689989 -0.014922 0.000041 -0.000356 -0.000010
8 Br 4.747524 -1.735383 0.107281 -0.000030 0.000370 -0.000019
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 69652.3 date: Wed Jan 9 01:55:56 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40600E-07
Largest S eigenvalue : 9.83402E-06
Time after variat. SCF: 69653.5
Time prior to 1st pass: 69653.6
Total DFT energy = -3034.885433154015
One electron energy = -6000.057144880479
Coulomb energy = 2219.367341791094
Exchange-Corr. energy = -156.897744725347
Nuclear repulsion energy = 902.702114660717
Numeric. integr. density = 110.000011787649
Total iterative time = 535.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000005 0.000034 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000027 -0.000020 0.000037
3 C -3.057908 5.124958 -0.128122 0.000013 0.000009 -0.000058
4 C -0.401004 5.214345 -0.033047 -0.000019 0.000009 0.000017
5 C 1.010801 3.044430 0.005426 -0.000037 0.000033 -0.000049
6 C -0.188702 0.652625 -0.048531 -0.000205 0.000031 0.000025
7 C 1.125313 -1.689989 -0.014922 0.000061 0.000296 -0.000008
8 Br 4.747524 -1.755383 0.107281 0.000016 -0.000387 -0.000020
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 70705.6 date: Wed Jan 9 02:13:29 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40579E-07
Largest S eigenvalue : 9.82306E-06
Time after variat. SCF: 70706.9
Time prior to 1st pass: 70706.9
Total DFT energy = -3034.885434642156
One electron energy = -6000.234439518153
Coulomb energy = 2219.456285640347
Exchange-Corr. energy = -156.897765970175
Nuclear repulsion energy = 902.790485205825
Numeric. integr. density = 110.000011148831
Total iterative time = 537.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000012 0.000030 -0.000086
2 C -4.274113 2.834315 -0.181573 -0.000030 -0.000016 0.000036
3 C -3.057908 5.124958 -0.128122 0.000004 0.000008 -0.000060
4 C -0.401004 5.214345 -0.033047 0.000000 0.000017 0.000020
5 C 1.010801 3.044430 0.005426 -0.000002 -0.000006 -0.000056
6 C -0.188702 0.652625 -0.048531 -0.000037 0.000039 0.000053
7 C 1.125313 -1.689989 -0.014922 0.000028 -0.000031 -0.000194
8 Br 4.747524 -1.745383 0.117281 0.000062 -0.000007 0.000073
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 71762.9 date: Wed Jan 9 02:31:06 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40577E-07
Largest S eigenvalue : 9.82343E-06
Time after variat. SCF: 71764.2
Time prior to 1st pass: 71764.2
Total DFT energy = -3034.885434249739
One electron energy = -6000.300274494837
Coulomb energy = 2219.489002074673
Exchange-Corr. energy = -156.897892018541
Nuclear repulsion energy = 902.823730188965
Numeric. integr. density = 110.000011206635
Total iterative time = 540.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000009 0.000029 -0.000089
2 C -4.274113 2.834315 -0.181573 -0.000028 -0.000017 0.000037
3 C -3.057908 5.124958 -0.128122 0.000002 0.000009 -0.000057
4 C -0.401004 5.214345 -0.033047 0.000008 0.000012 0.000016
5 C 1.010801 3.044430 0.005426 -0.000006 -0.000014 -0.000040
6 C -0.188702 0.652625 -0.048531 0.000001 0.000015 0.000009
7 C 1.125313 -1.689989 -0.014922 0.000075 -0.000028 0.000176
8 Br 4.747524 -1.745383 0.097281 -0.000074 -0.000011 -0.000112
9 C -0.106376 -3.966486 -0.067611 0.000000 0.000000 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 72832.8 date: Wed Jan 9 02:48:56 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41058E-07
Largest S eigenvalue : 9.84866E-06
Time after variat. SCF: 72834.0
Time prior to 1st pass: 72834.1
Total DFT energy = -3034.885402982070
One electron energy = -6000.301761049573
Coulomb energy = 2219.490888409952
Exchange-Corr. energy = -156.897577353975
Nuclear repulsion energy = 902.823047011526
Numeric. integr. density = 110.000011228352
Total iterative time = 916.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000015 0.000016 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000066 0.000163 0.000036
3 C -3.057908 5.124958 -0.128122 -0.000142 -0.000058 -0.000064
4 C -0.401004 5.214345 -0.033047 0.000167 -0.000074 0.000024
5 C 1.010801 3.044430 0.005426 -0.000023 0.000211 -0.000049
6 C -0.188702 0.652625 -0.048531 0.000393 -0.000225 0.000042
7 C 1.125313 -1.689989 -0.014922 -0.001493 -0.000760 -0.000045
8 Br 4.747524 -1.745383 0.107281 -0.000403 -0.000242 -0.000035
9 C -0.096376 -3.966486 -0.067611 0.006426 -0.000277 0.000151
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 74262.5 date: Wed Jan 9 03:12:46 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40090E-07
Largest S eigenvalue : 9.80022E-06
Time after variat. SCF: 74263.8
Time prior to 1st pass: 74263.8
Total DFT energy = -3034.885401746832
One electron energy = -6000.235898746700
Coulomb energy = 2219.455875668677
Exchange-Corr. energy = -156.898119829126
Nuclear repulsion energy = 902.792741160316
Numeric. integr. density = 110.000011239794
Total iterative time = 935.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000001 0.000042 -0.000088
2 C -4.274113 2.834315 -0.181573 0.000012 -0.000195 0.000037
3 C -3.057908 5.124958 -0.128122 0.000150 0.000080 -0.000053
4 C -0.401004 5.214345 -0.033047 -0.000157 0.000101 0.000013
5 C 1.010801 3.044430 0.005426 0.000016 -0.000231 -0.000047
6 C -0.188702 0.652625 -0.048531 -0.000425 0.000278 0.000020
7 C 1.125313 -1.689989 -0.014922 0.001600 0.000685 0.000027
8 Br 4.747524 -1.745383 0.107281 0.000380 0.000222 -0.000004
9 C -0.116376 -3.966486 -0.067611 -0.006602 0.000280 -0.000206
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 75710.0 date: Wed Jan 9 03:36:53 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.39434E-07
Largest S eigenvalue : 9.85780E-06
Time after variat. SCF: 75711.3
Time prior to 1st pass: 75711.3
Total DFT energy = -3034.885397317453
One electron energy = -6000.517945497268
Coulomb energy = 2219.598961992913
Exchange-Corr. energy = -156.898976734467
Nuclear repulsion energy = 902.932562921368
Numeric. integr. density = 110.000011456289
Total iterative time = 894.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000017 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000044 0.000086 0.000036
3 C -3.057908 5.124958 -0.128122 -0.000083 -0.000042 -0.000062
4 C -0.401004 5.214345 -0.033047 0.000117 -0.000057 0.000022
5 C 1.010801 3.044430 0.005426 0.000046 0.000128 -0.000046
6 C -0.188702 0.652625 -0.048531 0.000049 -0.000558 0.000030
7 C 1.125313 -1.689989 -0.014922 -0.001234 -0.003263 -0.000065
8 Br 4.747524 -1.745383 0.107281 -0.000028 0.000008 -0.000020
9 C -0.106376 -3.956486 -0.067611 -0.000258 0.007462 -0.000006
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 77152.9 date: Wed Jan 9 04:00:56 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41700E-07
Largest S eigenvalue : 9.78955E-06
Time after variat. SCF: 77154.2
Time prior to 1st pass: 77154.2
Total DFT energy = -3034.885398085044
One electron energy = -6000.019092902258
Coulomb energy = 2219.347464494925
Exchange-Corr. energy = -156.896713744816
Nuclear repulsion energy = 902.682944067105
Numeric. integr. density = 110.000010931162
Total iterative time = 892.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000004 0.000041 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000012 -0.000115 0.000037
3 C -3.057908 5.124958 -0.128122 0.000091 0.000062 -0.000055
4 C -0.401004 5.214345 -0.033047 -0.000108 0.000085 0.000015
5 C 1.010801 3.044430 0.005426 -0.000053 -0.000145 -0.000050
6 C -0.188702 0.652625 -0.048531 -0.000077 0.000602 0.000032
7 C 1.125313 -1.689989 -0.014922 0.001284 0.003129 0.000045
8 Br 4.747524 -1.745383 0.107281 0.000008 -0.000028 -0.000019
9 C -0.106376 -3.976486 -0.067611 0.000308 -0.007430 -0.000041
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 78589.0 date: Wed Jan 9 04:24:52 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40938E-07
Largest S eigenvalue : 9.82507E-06
Time after variat. SCF: 78590.3
Time prior to 1st pass: 78590.3
Total DFT energy = -3034.885428664432
One electron energy = -6000.269541449710
Coulomb energy = 2219.473602223903
Exchange-Corr. energy = -156.897817677697
Nuclear repulsion energy = 902.808328239072
Numeric. integr. density = 110.000011164619
Total iterative time = 535.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000030 -0.000092
2 C -4.274113 2.834315 -0.181573 -0.000029 -0.000011 0.000028
3 C -3.057908 5.124958 -0.128122 -0.000002 0.000004 -0.000054
4 C -0.401004 5.214345 -0.033047 0.000011 0.000009 0.000019
5 C 1.010801 3.044430 0.005426 -0.000009 -0.000005 0.000002
6 C -0.188702 0.652625 -0.048531 -0.000002 0.000009 0.000089
7 C 1.125313 -1.689989 -0.014922 0.000014 -0.000056 -0.000599
8 Br 4.747524 -1.745383 0.107281 -0.000030 -0.000018 0.000018
9 C -0.106376 -3.966486 -0.057611 0.000157 0.000036 0.001276
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 79670.3 date: Wed Jan 9 04:42:54 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40953E-07
Largest S eigenvalue : 9.82284E-06
Time after variat. SCF: 79671.6
Time prior to 1st pass: 79671.6
Total DFT energy = -3034.885428146338
One electron energy = -6000.265896901938
Coulomb energy = 2219.472093678062
Exchange-Corr. energy = -156.897819909151
Nuclear repulsion energy = 902.806194986689
Numeric. integr. density = 110.000011167470
Total iterative time = 544.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000009 0.000029 -0.000082
2 C -4.274113 2.834315 -0.181573 -0.000030 -0.000021 0.000045
3 C -3.057908 5.124958 -0.128122 0.000008 0.000013 -0.000063
4 C -0.401004 5.214345 -0.033047 -0.000004 0.000021 0.000017
5 C 1.010801 3.044430 0.005426 0.000001 -0.000014 -0.000098
6 C -0.188702 0.652625 -0.048531 -0.000035 0.000045 -0.000027
7 C 1.125313 -1.689989 -0.014922 0.000098 0.000005 0.000582
8 Br 4.747524 -1.745383 0.107281 0.000015 0.000000 -0.000057
9 C -0.106376 -3.966486 -0.077611 -0.000229 -0.000020 -0.001328
10 C -2.765578 -4.034848 -0.159280 0.000000 0.000000 0.000000
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 80749.3 date: Wed Jan 9 05:00:53 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41090E-07
Largest S eigenvalue : 9.85493E-06
Time after variat. SCF: 80750.5
Time prior to 1st pass: 80750.6
Total DFT energy = -3034.885399770628
One electron energy = -6000.403351146044
Coulomb energy = 2219.541338160722
Exchange-Corr. energy = -156.898096395651
Nuclear repulsion energy = 902.874709610345
Numeric. integr. density = 110.000011359574
Total iterative time = 536.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000018 0.000050 -0.000088
2 C -4.274113 2.834315 -0.181573 -0.000041 -0.000259 0.000033
3 C -3.057908 5.124958 -0.128122 0.000159 0.000132 -0.000052
4 C -0.401004 5.214345 -0.033047 -0.000147 0.000103 0.000013
5 C 1.010801 3.044430 0.005426 -0.000003 -0.000179 -0.000048
6 C -0.188702 0.652625 -0.048531 -0.000235 0.000329 0.000026
7 C 1.125313 -1.689989 -0.014922 -0.000310 -0.000867 -0.000028
8 Br 4.747524 -1.745383 0.107281 0.000018 0.000006 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.002999 0.000321 -0.000106
10 C -2.755578 -4.034848 -0.159280 0.006597 0.000047 0.000193
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 81806.7 date: Wed Jan 9 05:18:30 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40055E-07
Largest S eigenvalue : 9.79175E-06
Time after variat. SCF: 81808.1
Time prior to 1st pass: 81808.1
Total DFT energy = -3034.885400402663
One electron energy = -6000.133961175714
Coulomb energy = 2219.405181836954
Exchange-Corr. energy = -156.897584618832
Nuclear repulsion energy = 902.740963554929
Numeric. integr. density = 110.000011002809
Total iterative time = 536.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000033 0.000007 -0.000086
2 C -4.274113 2.834315 -0.181573 -0.000016 0.000228 0.000040
3 C -3.057908 5.124958 -0.128122 -0.000152 -0.000110 -0.000065
4 C -0.401004 5.214345 -0.033047 0.000156 -0.000076 0.000023
5 C 1.010801 3.044430 0.005426 -0.000003 0.000160 -0.000048
6 C -0.188702 0.652625 -0.048531 0.000205 -0.000276 0.000036
7 C 1.125313 -1.689989 -0.014922 0.000410 0.000798 0.000010
8 Br 4.747524 -1.745383 0.107281 -0.000032 -0.000022 -0.000019
9 C -0.106376 -3.966486 -0.067611 0.002823 -0.000304 0.000050
10 C -2.775578 -4.034848 -0.159280 -0.006480 -0.000076 -0.000168
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 82866.8 date: Wed Jan 9 05:36:10 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41117E-07
Largest S eigenvalue : 9.67969E-06
Time after variat. SCF: 82868.1
Time prior to 1st pass: 82868.1
Total DFT energy = -3034.885395023236
One electron energy = -6000.491527586220
Coulomb energy = 2219.586371540802
Exchange-Corr. energy = -156.898745039685
Nuclear repulsion energy = 902.918506061868
Numeric. integr. density = 110.000011092496
Total iterative time = 536.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000073 0.000037 -0.000085
2 C -4.274113 2.834315 -0.181573 -0.000151 0.000051 0.000032
3 C -3.057908 5.124958 -0.128122 -0.000078 -0.000050 -0.000062
4 C -0.401004 5.214345 -0.033047 0.000045 0.000005 0.000020
5 C 1.010801 3.044430 0.005426 0.000018 0.000058 -0.000047
6 C -0.188702 0.652625 -0.048531 0.000084 -0.000085 0.000034
7 C 1.125313 -1.689989 -0.014922 -0.000175 0.000218 -0.000016
8 Br 4.747524 -1.745383 0.107281 -0.000010 -0.000028 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000443 -0.001317 -0.000043
10 C -2.765578 -4.024848 -0.159280 -0.000008 0.007513 0.000037
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 83908.0 date: Wed Jan 9 05:53:31 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40030E-07
Largest S eigenvalue : 9.97523E-06
Time after variat. SCF: 83909.3
Time prior to 1st pass: 83909.3
Total DFT energy = -3034.885395399599
One electron energy = -6000.045629903982
Coulomb energy = 2219.360136180192
Exchange-Corr. energy = -156.896934857020
Nuclear repulsion energy = 902.697033181211
Numeric. integr. density = 110.000011310211
Total iterative time = 535.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000057 0.000022 -0.000089
2 C -4.274113 2.834315 -0.181573 0.000094 -0.000079 0.000041
3 C -3.057908 5.124958 -0.128122 0.000084 0.000069 -0.000055
4 C -0.401004 5.214345 -0.033047 -0.000035 0.000021 0.000017
5 C 1.010801 3.044430 0.005426 -0.000025 -0.000076 -0.000049
6 C -0.188702 0.652625 -0.048531 -0.000115 0.000134 0.000028
7 C 1.125313 -1.689989 -0.014922 0.000278 -0.000277 -0.000002
8 Br 4.747524 -1.745383 0.107281 -0.000008 0.000010 -0.000019
9 C -0.106376 -3.966486 -0.067611 0.000387 0.001336 -0.000008
10 C -2.765578 -4.044848 -0.159280 -0.000094 -0.007556 -0.000020
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 84957.5 date: Wed Jan 9 06:11:01 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40972E-07
Largest S eigenvalue : 9.82661E-06
Time after variat. SCF: 84958.8
Time prior to 1st pass: 84958.8
Total DFT energy = -3034.885428286001
One electron energy = -6000.273389522838
Coulomb energy = 2219.475713059322
Exchange-Corr. energy = -156.897830571422
Nuclear repulsion energy = 902.810078748937
Numeric. integr. density = 110.000011162400
Total iterative time = 535.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000010 0.000030 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000036 -0.000023 0.000093
3 C -3.057908 5.124958 -0.128122 0.000008 0.000014 -0.000060
4 C -0.401004 5.214345 -0.033047 -0.000002 0.000020 0.000025
5 C 1.010801 3.044430 0.005426 -0.000002 -0.000014 -0.000059
6 C -0.188702 0.652625 -0.048531 -0.000022 0.000035 -0.000009
7 C 1.125313 -1.689989 -0.014922 0.000030 -0.000071 0.000066
8 Br 4.747524 -1.745383 0.107281 -0.000007 -0.000007 0.000030
9 C -0.106376 -3.966486 -0.067611 -0.000113 0.000014 -0.000631
10 C -2.765578 -4.034848 -0.149280 0.000198 0.000009 0.001316
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 86014.0 date: Wed Jan 9 06:28:37 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40872E-07
Largest S eigenvalue : 9.82842E-06
Time after variat. SCF: 86015.2
Time prior to 1st pass: 86015.3
Total DFT energy = -3034.885428507579
One electron energy = -6000.262188653704
Coulomb energy = 2219.470040612038
Exchange-Corr. energy = -156.897807693843
Nuclear repulsion energy = 902.804527227931
Numeric. integr. density = 110.000011163606
Total iterative time = 566.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000029 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000025 -0.000009 -0.000020
3 C -3.057908 5.124958 -0.128122 -0.000002 0.000002 -0.000057
4 C -0.401004 5.214345 -0.033047 0.000010 0.000011 0.000012
5 C 1.010801 3.044430 0.005426 -0.000005 -0.000004 -0.000037
6 C -0.188702 0.652625 -0.048531 -0.000015 0.000019 0.000070
7 C 1.125313 -1.689989 -0.014922 0.000078 0.000010 -0.000084
8 Br 4.747524 -1.745383 0.107281 -0.000009 -0.000010 -0.000070
9 C -0.106376 -3.966486 -0.067611 0.000051 -0.000003 0.000581
10 C -2.765578 -4.034848 -0.169280 -0.000190 -0.000041 -0.001294
11 C -4.133838 -1.836833 -0.197064 0.000000 0.000000 0.000000
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 87100.1 date: Wed Jan 9 06:46:44 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38038E-07
Largest S eigenvalue : 9.74061E-06
Time after variat. SCF: 87101.4
Time prior to 1st pass: 87101.4
Total DFT energy = -3034.885396598167
One electron energy = -6000.482373615278
Coulomb energy = 2219.580549456492
Exchange-Corr. energy = -156.898727555765
Nuclear repulsion energy = 902.915155116385
Numeric. integr. density = 110.000011499168
Total iterative time = 535.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000001 0.000033 -0.000087
2 C -4.274113 2.834315 -0.181573 0.000183 0.000069 0.000043
3 C -3.057908 5.124958 -0.128122 -0.000041 0.000051 -0.000062
4 C -0.401004 5.214345 -0.033047 -0.000005 0.000043 0.000018
5 C 1.010801 3.044430 0.005426 -0.000048 0.000002 -0.000051
6 C -0.188702 0.652625 -0.048531 -0.000252 -0.000285 0.000020
7 C 1.125313 -1.689989 -0.014922 0.000057 -0.000004 -0.000008
8 Br 4.747524 -1.745383 0.107281 -0.000004 -0.000008 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000438 0.000254 -0.000041
10 C -2.765578 -4.034848 -0.159280 -0.001987 0.001422 -0.000031
11 C -4.123838 -1.836833 -0.197064 0.007414 -0.000471 0.000170
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 88169.9 date: Wed Jan 9 07:04:33 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.43121E-07
Largest S eigenvalue : 9.90913E-06
Time after variat. SCF: 88171.2
Time prior to 1st pass: 88171.2
Total DFT energy = -3034.885396763246
One electron energy = -6000.054685507359
Coulomb energy = 2219.365930836293
Exchange-Corr. energy = -156.896946276575
Nuclear repulsion energy = 902.700304184395
Numeric. integr. density = 110.000010884434
Total iterative time = 535.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000018 0.000025 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000241 -0.000101 0.000030
3 C -3.057908 5.124958 -0.128122 0.000047 -0.000032 -0.000056
4 C -0.401004 5.214345 -0.033047 0.000015 -0.000014 0.000018
5 C 1.010801 3.044430 0.005426 0.000042 -0.000021 -0.000045
6 C -0.188702 0.652625 -0.048531 0.000221 0.000339 0.000042
7 C 1.125313 -1.689989 -0.014922 0.000047 -0.000056 -0.000010
8 Br 4.747524 -1.745383 0.107281 -0.000013 -0.000010 -0.000020
9 C -0.106376 -3.966486 -0.067611 0.000369 -0.000238 -0.000010
10 C -2.765578 -4.034848 -0.159280 0.001991 -0.001433 0.000052
11 C -4.143838 -1.836833 -0.197064 -0.007521 0.000550 -0.000249
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 89214.3 date: Wed Jan 9 07:21:58 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40104E-07
Largest S eigenvalue : 9.89498E-06
Time after variat. SCF: 89215.6
Time prior to 1st pass: 89215.7
Total DFT energy = -3034.885398089953
One electron energy = -6000.356699890414
Coulomb energy = 2219.514235882135
Exchange-Corr. energy = -156.897830320565
Nuclear repulsion energy = 902.854896238892
Numeric. integr. density = 110.000010631230
Total iterative time = 535.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000032 0.000044 -0.000089
2 C -4.274113 2.834315 -0.181573 0.000020 -0.000701 0.000035
3 C -3.057908 5.124958 -0.128122 0.000219 0.000050 -0.000051
4 C -0.401004 5.214345 -0.033047 -0.000150 0.000051 0.000013
5 C 1.010801 3.044430 0.005426 -0.000025 -0.000148 -0.000050
6 C -0.188702 0.652625 -0.048531 -0.000516 0.000340 0.000015
7 C 1.125313 -1.689989 -0.014922 0.000028 -0.000518 -0.000012
8 Br 4.747524 -1.745383 0.107281 -0.000013 -0.000011 -0.000020
9 C -0.106376 -3.966486 -0.067611 0.000682 0.000356 0.000000
10 C -2.765578 -4.034848 -0.159280 0.000770 -0.003070 0.000027
11 C -4.133838 -1.826833 -0.197064 -0.000421 0.006810 -0.000028
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 90337.2 date: Wed Jan 9 07:40:41 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41043E-07
Largest S eigenvalue : 9.75317E-06
Time after variat. SCF: 90338.6
Time prior to 1st pass: 90338.6
Total DFT energy = -3034.885399580448
One electron energy = -6000.180880649556
Coulomb energy = 2219.432441509896
Exchange-Corr. energy = -156.897856541985
Nuclear repulsion energy = 902.760896101195
Numeric. integr. density = 110.000011736202
Total iterative time = 578.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000049 0.000015 -0.000085
2 C -4.274113 2.834315 -0.181573 -0.000079 0.000663 0.000038
3 C -3.057908 5.124958 -0.128122 -0.000210 -0.000033 -0.000066
4 C -0.401004 5.214345 -0.033047 0.000159 -0.000024 0.000024
5 C 1.010801 3.044430 0.005426 0.000016 0.000129 -0.000046
6 C -0.188702 0.652625 -0.048531 0.000483 -0.000284 0.000047
7 C 1.125313 -1.689989 -0.014922 0.000077 0.000457 -0.000006
8 Br 4.747524 -1.745383 0.107281 -0.000002 -0.000007 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000748 -0.000339 -0.000051
10 C -2.765578 -4.034848 -0.159280 -0.000820 0.003104 -0.000007
11 C -4.133838 -1.846833 -0.197064 0.000541 -0.006716 -0.000043
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 91451.9 date: Wed Jan 9 07:59:15 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41266E-07
Largest S eigenvalue : 9.82590E-06
Time after variat. SCF: 91453.2
Time prior to 1st pass: 91453.2
Total DFT energy = -3034.885428549327
One electron energy = -6000.275526552510
Coulomb energy = 2219.476738052212
Exchange-Corr. energy = -156.897849474865
Nuclear repulsion energy = 902.811209425837
Numeric. integr. density = 110.000011171557
Total iterative time = 542.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000030 -0.000106
2 C -4.274113 2.834315 -0.181573 -0.000022 -0.000021 0.000081
3 C -3.057908 5.124958 -0.128122 -0.000001 0.000009 -0.000013
4 C -0.401004 5.214345 -0.033047 0.000002 0.000018 0.000009
5 C 1.010801 3.044430 0.005426 -0.000007 -0.000010 0.000000
6 C -0.188702 0.652625 -0.048531 -0.000037 0.000017 0.000077
7 C 1.125313 -1.689989 -0.014922 0.000055 -0.000033 -0.000034
8 Br 4.747524 -1.745383 0.107281 -0.000005 -0.000009 -0.000027
9 C -0.106376 -3.966486 -0.067611 -0.000053 0.000015 0.000046
10 C -2.765578 -4.034848 -0.159280 -0.000041 0.000019 -0.000600
11 C -4.133838 -1.836833 -0.187064 0.000223 0.000053 0.001310
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 92501.3 date: Wed Jan 9 08:16:45 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41591E-07
Largest S eigenvalue : 9.82807E-06
Time after variat. SCF: 92502.6
Time prior to 1st pass: 92502.6
Total DFT energy = -3034.885427823633
One electron energy = -6000.259971332450
Coulomb energy = 2219.468972973308
Exchange-Corr. energy = -156.897786780429
Nuclear repulsion energy = 902.803357315939
Numeric. integr. density = 110.000011148901
Total iterative time = 537.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000012 0.000029 -0.000068
2 C -4.274113 2.834315 -0.181573 -0.000040 -0.000013 -0.000008
3 C -3.057908 5.124958 -0.128122 0.000006 0.000007 -0.000104
4 C -0.401004 5.214345 -0.033047 0.000004 0.000013 0.000027
5 C 1.010801 3.044430 0.005426 -0.000001 -0.000008 -0.000096
6 C -0.188702 0.652625 -0.048531 -0.000001 0.000037 -0.000016
7 C 1.125313 -1.689989 -0.014922 0.000053 -0.000028 0.000017
8 Br 4.747524 -1.745383 0.107281 -0.000009 -0.000009 -0.000012
9 C -0.106376 -3.966486 -0.067611 -0.000016 -0.000003 -0.000097
10 C -2.765578 -4.034848 -0.159280 0.000048 -0.000062 0.000622
11 C -4.133838 -1.836833 -0.207064 -0.000206 0.000041 -0.001384
12 C -2.891502 0.527048 -0.143131 0.000000 0.000000 0.000000
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 93572.8 date: Wed Jan 9 08:34:36 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41010E-07
Largest S eigenvalue : 9.85721E-06
Time after variat. SCF: 93574.1
Time prior to 1st pass: 93574.1
Total DFT energy = -3034.885403430247
One electron energy = -6000.368500976419
Coulomb energy = 2219.523354373861
Exchange-Corr. energy = -156.897940002731
Nuclear repulsion energy = 902.857683175041
Numeric. integr. density = 110.000010928040
Total iterative time = 896.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000385 0.000459 -0.000101
2 C -4.274113 2.834315 -0.181573 -0.001536 0.000466 0.000010
3 C -3.057908 5.124958 -0.128122 0.000369 0.000068 -0.000048
4 C -0.401004 5.214345 -0.033047 -0.000235 0.000170 0.000012
5 C 1.010801 3.044430 0.005426 -0.000202 -0.000445 -0.000059
6 C -0.188702 0.652625 -0.048531 -0.002471 -0.000072 -0.000031
7 C 1.125313 -1.689989 -0.014922 -0.000205 0.000428 -0.000017
8 Br 4.747524 -1.745383 0.107281 0.000014 -0.000014 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000270 -0.000143 -0.000033
10 C -2.765578 -4.034848 -0.159280 0.000406 -0.000045 0.000022
11 C -4.133838 -1.836833 -0.197064 -0.001653 -0.000572 -0.000075
12 C -2.881502 0.527048 -0.143131 0.006339 0.000027 0.000221
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 95008.4 date: Wed Jan 9 08:58:32 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40119E-07
Largest S eigenvalue : 9.78941E-06
Time after variat. SCF: 95009.7
Time prior to 1st pass: 95009.7
Total DFT energy = -3034.885403286551
One electron energy = -6000.168948341453
Coulomb energy = 2219.423303031208
Exchange-Corr. energy = -156.897758704634
Nuclear repulsion energy = 902.758000728328
Numeric. integr. density = 110.000011485796
Total iterative time = 896.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000405 -0.000405 -0.000073
2 C -4.274113 2.834315 -0.181573 0.001485 -0.000520 0.000063
3 C -3.057908 5.124958 -0.128122 -0.000360 -0.000045 -0.000069
4 C -0.401004 5.214345 -0.033047 0.000244 -0.000139 0.000025
5 C 1.010801 3.044430 0.005426 0.000191 0.000421 -0.000037
6 C -0.188702 0.652625 -0.048531 0.002346 0.000119 0.000090
7 C 1.125313 -1.689989 -0.014922 0.000313 -0.000487 -0.000000
8 Br 4.747524 -1.745383 0.107281 -0.000032 -0.000004 -0.000019
9 C -0.106376 -3.966486 -0.067611 0.000202 0.000158 -0.000019
10 C -2.765578 -4.034848 -0.159280 -0.000397 0.000007 -0.000001
11 C -4.133838 -1.836833 -0.197064 0.001666 0.000678 0.000001
12 C -2.901502 0.527048 -0.143131 -0.006281 -0.000075 -0.000113
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 96414.2 date: Wed Jan 9 09:21:58 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.39204E-07
Largest S eigenvalue : 9.82806E-06
Time after variat. SCF: 96415.5
Time prior to 1st pass: 96415.5
Total DFT energy = -3034.885399012409
One electron energy = -6000.269661368892
Coulomb energy = 2219.471914695479
Exchange-Corr. energy = -156.897880827338
Nuclear repulsion energy = 902.810228488342
Numeric. integr. density = 110.000010517225
Total iterative time = 539.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000189 0.000069 -0.000080
2 C -4.274113 2.834315 -0.181573 0.000724 -0.002155 0.000056
3 C -3.057908 5.124958 -0.128122 -0.000233 -0.000560 -0.000070
4 C -0.401004 5.214345 -0.033047 0.000272 -0.000120 0.000027
5 C 1.010801 3.044430 0.005426 -0.000316 0.000267 -0.000058
6 C -0.188702 0.652625 -0.048531 -0.000043 -0.001395 0.000026
7 C 1.125313 -1.689989 -0.014922 0.000295 0.000303 0.000001
8 Br 4.747524 -1.745383 0.107281 0.000031 -0.000041 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000368 -0.000176 -0.000038
10 C -2.765578 -4.034848 -0.159280 0.000338 -0.000687 0.000019
11 C -4.133838 -1.836833 -0.197064 -0.000862 -0.002167 -0.000075
12 C -2.891502 0.537048 -0.143131 -0.000021 0.006732 0.000076
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 97468.3 date: Wed Jan 9 09:39:32 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41905E-07
Largest S eigenvalue : 9.81832E-06
Time after variat. SCF: 97469.5
Time prior to 1st pass: 97469.6
Total DFT energy = -3034.885398427553
One electron energy = -6000.267694486186
Coulomb energy = 2219.474603154001
Exchange-Corr. energy = -156.897806554724
Nuclear repulsion energy = 902.805499459355
Numeric. integr. density = 110.000011846233
Total iterative time = 539.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000171 -0.000010 -0.000094
2 C -4.274113 2.834315 -0.181573 -0.000735 0.002063 0.000018
3 C -3.057908 5.124958 -0.128122 0.000237 0.000572 -0.000047
4 C -0.401004 5.214345 -0.033047 -0.000260 0.000148 0.000009
5 C 1.010801 3.044430 0.005426 0.000307 -0.000284 -0.000038
6 C -0.188702 0.652625 -0.048531 0.000008 0.001449 0.000035
7 C 1.125313 -1.689989 -0.014922 -0.000191 -0.000366 -0.000019
8 Br 4.747524 -1.745383 0.107281 -0.000048 0.000023 -0.000021
9 C -0.106376 -3.966486 -0.067611 0.000302 0.000193 -0.000013
10 C -2.765578 -4.034848 -0.159280 -0.000336 0.000659 0.000002
11 C -4.133838 -1.836833 -0.197064 0.000920 0.002325 0.000002
12 C -2.891502 0.517048 -0.143131 -0.000090 -0.006805 0.000026
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 98539.4 date: Wed Jan 9 09:57:23 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.44468E-07
Largest S eigenvalue : 9.82534E-06
Time after variat. SCF: 98540.7
Time prior to 1st pass: 98540.7
Total DFT energy = -3034.885426653397
One electron energy = -6000.270541174228
Coulomb energy = 2219.474029715932
Exchange-Corr. energy = -156.897813006597
Nuclear repulsion energy = 902.808897811496
Numeric. integr. density = 110.000011167384
Total iterative time = 535.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000018 0.000042 -0.000032
2 C -4.274113 2.834315 -0.181573 -0.000049 -0.000004 -0.000672
3 C -3.057908 5.124958 -0.128122 0.000015 0.000014 0.000016
4 C -0.401004 5.214345 -0.033047 0.000009 0.000009 -0.000011
5 C 1.010801 3.044430 0.005426 -0.000025 -0.000039 0.000015
6 C -0.188702 0.652625 -0.048531 -0.000067 0.000017 -0.000651
7 C 1.125313 -1.689989 -0.014922 0.000025 0.000003 0.000037
8 Br 4.747524 -1.745383 0.107281 -0.000014 -0.000012 0.000013
9 C -0.106376 -3.966486 -0.067611 -0.000034 0.000014 -0.000075
10 C -2.765578 -4.034848 -0.159280 0.000023 -0.000028 0.000080
11 C -4.133838 -1.836833 -0.197064 -0.000033 0.000014 -0.000684
12 C -2.891502 0.527048 -0.133131 0.000184 -0.000002 0.001603
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 99598.7 date: Wed Jan 9 10:15:02 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.44099E-07
Largest S eigenvalue : 9.82406E-06
Time after variat. SCF: 99600.0
Time prior to 1st pass: 99600.0
Total DFT energy = -3034.885427689605
One electron energy = -6000.264583568991
Coulomb energy = 2219.471470472267
Exchange-Corr. energy = -156.897823316161
Nuclear repulsion energy = 902.805508723280
Numeric. integr. density = 110.000011191397
Total iterative time = 535.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000037 0.000017 -0.000142
2 C -4.274113 2.834315 -0.181573 -0.000013 -0.000026 0.000744
3 C -3.057908 5.124958 -0.128122 -0.000009 0.000002 -0.000133
4 C -0.401004 5.214345 -0.033047 -0.000000 0.000020 0.000048
5 C 1.010801 3.044430 0.005426 0.000015 0.000017 -0.000111
6 C -0.188702 0.652625 -0.048531 0.000033 0.000036 0.000713
7 C 1.125313 -1.689989 -0.014922 0.000078 -0.000061 -0.000054
8 Br 4.747524 -1.745383 0.107281 -0.000001 -0.000006 -0.000052
9 C -0.106376 -3.966486 -0.067611 -0.000035 -0.000001 0.000024
10 C -2.765578 -4.034848 -0.159280 -0.000018 -0.000005 -0.000059
11 C -4.133838 -1.836833 -0.197064 0.000043 0.000071 0.000609
12 C -2.891502 0.527048 -0.153131 -0.000208 -0.000053 -0.001500
13 H -7.591548 4.282371 -0.281527 0.000000 0.000000 0.000000
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 100643.8 date: Wed Jan 9 10:32:27 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40552E-07
Largest S eigenvalue : 9.80371E-06
Time after variat. SCF: 100645.1
Time prior to 1st pass: 100645.1
Total DFT energy = -3034.885426814141
One electron energy = -6000.309136341195
Coulomb energy = 2219.489441052971
Exchange-Corr. energy = -156.898352410533
Nuclear repulsion energy = 902.832620884617
Numeric. integr. density = 110.000011312978
Total iterative time = 542.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.001077 0.001420 -0.000107
2 C -4.274113 2.834315 -0.181573 -0.000328 0.000433 0.000032
3 C -3.057908 5.124958 -0.128122 0.000034 0.000017 -0.000057
4 C -0.401004 5.214345 -0.033047 -0.000009 0.000035 0.000018
5 C 1.010801 3.044430 0.005426 0.000014 -0.000018 -0.000047
6 C -0.188702 0.652625 -0.048531 -0.000030 0.000045 0.000030
7 C 1.125313 -1.689989 -0.014922 0.000057 -0.000046 -0.000009
8 Br 4.747524 -1.745383 0.107281 -0.000001 -0.000006 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000039 -0.000005 -0.000026
10 C -2.765578 -4.034848 -0.159280 -0.000006 -0.000008 0.000010
11 C -4.133838 -1.836833 -0.197064 0.000002 0.000032 -0.000037
12 C -2.891502 0.527048 -0.143131 -0.000107 -0.000059 0.000048
13 H -7.581548 4.282371 -0.281527 0.001429 -0.001848 0.000078
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 101704.6 date: Wed Jan 9 10:50:08 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40598E-07
Largest S eigenvalue : 9.84262E-06
Time after variat. SCF: 101705.8
Time prior to 1st pass: 101705.9
Total DFT energy = -3034.885427194431
One electron energy = -6000.227701648350
Coulomb energy = 2219.456961736227
Exchange-Corr. energy = -156.897315323545
Nuclear repulsion energy = 902.782628041237
Numeric. integr. density = 110.000011039771
Total iterative time = 535.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.001105 -0.001347 -0.000067
2 C -4.274113 2.834315 -0.181573 0.000269 -0.000460 0.000041
3 C -3.057908 5.124958 -0.128122 -0.000026 0.000002 -0.000060
4 C -0.401004 5.214345 -0.033047 0.000019 -0.000008 0.000019
5 C 1.010801 3.044430 0.005426 -0.000023 -0.000001 -0.000049
6 C -0.188702 0.652625 -0.048531 0.000000 0.000008 0.000032
7 C 1.125313 -1.689989 -0.014922 0.000047 -0.000013 -0.000009
8 Br 4.747524 -1.745383 0.107281 -0.000017 -0.000012 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000026 0.000022 -0.000025
10 C -2.765578 -4.034848 -0.159280 0.000013 -0.000029 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000009 0.000056 -0.000037
12 C -2.891502 0.527048 -0.143131 0.000083 0.000002 0.000057
13 H -7.601548 4.282371 -0.281527 -0.001411 0.001794 0.000025
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 102824.1 date: Wed Jan 9 11:08:47 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40639E-07
Largest S eigenvalue : 9.81695E-06
Time after variat. SCF: 102825.3
Time prior to 1st pass: 102825.4
Total DFT energy = -3034.885411528487
One electron energy = -6000.222506586635
Coulomb energy = 2219.453750809194
Exchange-Corr. energy = -156.896470811125
Nuclear repulsion energy = 902.779815060078
Numeric. integr. density = 110.000010751633
Total iterative time = 537.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.001832 -0.004333 -0.000075
2 C -4.274113 2.834315 -0.181573 0.000005 0.000033 0.000039
3 C -3.057908 5.124958 -0.128122 -0.000040 0.000046 -0.000060
4 C -0.401004 5.214345 -0.033047 0.000006 -0.000022 0.000018
5 C 1.010801 3.044430 0.005426 -0.000029 0.000002 -0.000049
6 C -0.188702 0.652625 -0.048531 0.000001 0.000036 0.000032
7 C 1.125313 -1.689989 -0.014922 0.000046 -0.000012 -0.000009
8 Br 4.747524 -1.745383 0.107281 -0.000017 -0.000013 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000017 0.000019 -0.000025
10 C -2.765578 -4.034848 -0.159280 0.000011 -0.000029 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000005 0.000042 -0.000037
12 C -2.891502 0.527048 -0.143131 0.000010 -0.000005 0.000053
13 H -7.591548 4.292371 -0.281527 -0.001776 0.004300 0.000039
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 103869.0 date: Wed Jan 9 11:26:12 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40511E-07
Largest S eigenvalue : 9.82934E-06
Time after variat. SCF: 103870.3
Time prior to 1st pass: 103870.3
Total DFT energy = -3034.885410543663
One electron energy = -6000.314645798499
Coulomb energy = 2219.492809504639
Exchange-Corr. energy = -156.899220841202
Nuclear repulsion energy = 902.835646591399
Numeric. integr. density = 110.000011728778
Total iterative time = 538.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.001900 0.004530 -0.000100
2 C -4.274113 2.834315 -0.181573 -0.000058 -0.000065 0.000035
3 C -3.057908 5.124958 -0.128122 0.000047 -0.000025 -0.000057
4 C -0.401004 5.214345 -0.033047 0.000003 0.000050 0.000018
5 C 1.010801 3.044430 0.005426 0.000020 -0.000021 -0.000047
6 C -0.188702 0.652625 -0.048531 -0.000030 0.000016 0.000030
7 C 1.125313 -1.689989 -0.014922 0.000057 -0.000047 -0.000009
8 Br 4.747524 -1.745383 0.107281 -0.000000 -0.000005 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000049 -0.000003 -0.000026
10 C -2.765578 -4.034848 -0.159280 -0.000004 -0.000008 0.000010
11 C -4.133838 -1.836833 -0.197064 0.000005 0.000047 -0.000037
12 C -2.891502 0.527048 -0.143131 -0.000031 -0.000052 0.000052
13 H -7.591548 4.272371 -0.281527 0.001884 -0.004473 0.000064
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 104937.6 date: Wed Jan 9 11:44:01 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40584E-07
Largest S eigenvalue : 9.82408E-06
Time after variat. SCF: 104938.9
Time prior to 1st pass: 104938.9
Total DFT energy = -3034.885434172088
One electron energy = -6000.269157403924
Coulomb energy = 2219.473438487106
Exchange-Corr. energy = -156.897823699404
Nuclear repulsion energy = 902.808108444133
Numeric. integr. density = 110.000011131607
Total iterative time = 560.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000008 0.000014 -0.000127
2 C -4.274113 2.834315 -0.181573 -0.000047 -0.000000 0.000013
3 C -3.057908 5.124958 -0.128122 0.000004 0.000006 -0.000066
4 C -0.401004 5.214345 -0.033047 0.000000 0.000018 0.000010
5 C 1.010801 3.044430 0.005426 -0.000003 -0.000010 -0.000047
6 C -0.188702 0.652625 -0.048531 -0.000023 0.000028 0.000041
7 C 1.125313 -1.689989 -0.014922 0.000055 -0.000032 -0.000011
8 Br 4.747524 -1.745383 0.107281 -0.000006 -0.000008 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000035 0.000004 -0.000025
10 C -2.765578 -4.034848 -0.159280 0.000000 -0.000016 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000006 0.000046 -0.000040
12 C -2.891502 0.527048 -0.143131 -0.000022 -0.000027 0.000075
13 H -7.591548 4.282371 -0.271527 0.000039 -0.000020 0.000096
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 106005.0 date: Wed Jan 9 12:01:48 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40572E-07
Largest S eigenvalue : 9.82293E-06
Time after variat. SCF: 106006.5
Time prior to 1st pass: 106006.6
Total DFT energy = -3034.885435194555
One electron energy = -6000.267532493497
Coulomb energy = 2219.472946105804
Exchange-Corr. energy = -156.897848163971
Nuclear repulsion energy = 902.806999357109
Numeric. integr. density = 110.000011200977
Total iterative time = 547.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000023 0.000019 -0.000046
2 C -4.274113 2.834315 -0.181573 -0.000006 -0.000032 0.000061
3 C -3.057908 5.124958 -0.128122 0.000001 0.000010 -0.000051
4 C -0.401004 5.214345 -0.033047 0.000006 0.000012 0.000027
5 C 1.010801 3.044430 0.005426 -0.000006 -0.000009 -0.000049
6 C -0.188702 0.652625 -0.048531 -0.000015 0.000027 0.000020
7 C 1.125313 -1.689989 -0.014922 0.000051 -0.000029 -0.000007
8 Br 4.747524 -1.745383 0.107281 -0.000009 -0.000009 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000034 0.000009 -0.000027
10 C -2.765578 -4.034848 -0.159280 0.000004 -0.000018 0.000010
11 C -4.133838 -1.836833 -0.197064 0.000007 0.000043 -0.000035
12 C -2.891502 0.527048 -0.143131 -0.000007 -0.000029 0.000030
13 H -7.591548 4.282371 -0.291527 -0.000021 0.000009 0.000005
14 H -4.141973 6.860902 -0.158434 0.000000 0.000000 0.000000
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 107045.3 date: Wed Jan 9 12:19:09 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40650E-07
Largest S eigenvalue : 9.82576E-06
Time after variat. SCF: 107046.6
Time prior to 1st pass: 107046.6
Total DFT energy = -3034.885427543841
One electron energy = -6000.297009918095
Coulomb energy = 2219.489418505501
Exchange-Corr. energy = -156.898886712081
Nuclear repulsion energy = 902.821050580834
Numeric. integr. density = 110.000011510629
Total iterative time = 535.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000036 0.000025 -0.000084
2 C -4.274113 2.834315 -0.181573 0.000061 -0.000125 0.000038
3 C -3.057908 5.124958 -0.128122 -0.001313 0.001217 -0.000089
4 C -0.401004 5.214345 -0.033047 -0.000120 0.000304 0.000015
5 C 1.010801 3.044430 0.005426 -0.000064 -0.000008 -0.000052
6 C -0.188702 0.652625 -0.048531 -0.000015 0.000030 0.000031
7 C 1.125313 -1.689989 -0.014922 0.000070 -0.000027 -0.000008
8 Br 4.747524 -1.745383 0.107281 -0.000006 -0.000008 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000035 -0.000004 -0.000026
10 C -2.765578 -4.034848 -0.159280 0.000003 -0.000032 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000001 0.000039 -0.000038
12 C -2.891502 0.527048 -0.143131 -0.000028 -0.000050 0.000049
13 H -7.591548 4.282371 -0.281527 0.000012 -0.000013 0.000051
14 H -4.131973 6.860902 -0.158434 0.001386 -0.001338 0.000047
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 108111.5 date: Wed Jan 9 12:36:55 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40500E-07
Largest S eigenvalue : 9.82019E-06
Time after variat. SCF: 108112.8
Time prior to 1st pass: 108112.8
Total DFT energy = -3034.885427526923
One electron energy = -6000.239790936118
Coulomb energy = 2219.456922347541
Exchange-Corr. energy = -156.896775778363
Nuclear repulsion energy = 902.794216840016
Numeric. integr. density = 110.000010857031
Total iterative time = 542.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000020 0.000034 -0.000090
2 C -4.274113 2.834315 -0.181573 -0.000117 0.000095 0.000036
3 C -3.057908 5.124958 -0.128122 0.001317 -0.001173 -0.000029
4 C -0.401004 5.214345 -0.033047 0.000128 -0.000275 0.000022
5 C 1.010801 3.044430 0.005426 0.000056 -0.000011 -0.000044
6 C -0.188702 0.652625 -0.048531 -0.000016 0.000023 0.000031
7 C 1.125313 -1.689989 -0.014922 0.000035 -0.000034 -0.000010
8 Br 4.747524 -1.745383 0.107281 -0.000011 -0.000011 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000031 0.000021 -0.000025
10 C -2.765578 -4.034848 -0.159280 0.000004 -0.000004 0.000010
11 C -4.133838 -1.836833 -0.197064 0.000009 0.000048 -0.000037
12 C -2.891502 0.527048 -0.143131 0.000004 -0.000008 0.000055
13 H -7.591548 4.282371 -0.281527 0.000017 -0.000024 0.000051
14 H -4.151973 6.860902 -0.158434 -0.001398 0.001297 -0.000024
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 109209.0 date: Wed Jan 9 12:55:12 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40505E-07
Largest S eigenvalue : 9.82557E-06
Time after variat. SCF: 109210.3
Time prior to 1st pass: 109210.4
Total DFT energy = -3034.885420723403
One electron energy = -6000.212385539487
Coulomb energy = 2219.442999628386
Exchange-Corr. energy = -156.896151069818
Nuclear repulsion energy = 902.780116257515
Numeric. integr. density = 110.000011241655
Total iterative time = 545.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000022 0.000055 -0.000086
2 C -4.274113 2.834315 -0.181573 0.000149 -0.000241 0.000042
3 C -3.057908 5.124958 -0.128122 0.001150 -0.002513 -0.000028
4 C -0.401004 5.214345 -0.033047 0.000003 0.000059 0.000018
5 C 1.010801 3.044430 0.005426 -0.000005 -0.000025 -0.000048
6 C -0.188702 0.652625 -0.048531 -0.000024 0.000004 0.000031
7 C 1.125313 -1.689989 -0.014922 0.000024 -0.000027 -0.000010
8 Br 4.747524 -1.745383 0.107281 -0.000012 -0.000010 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000036 0.000026 -0.000026
10 C -2.765578 -4.034848 -0.159280 0.000006 -0.000008 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000032 0.000038 -0.000036
12 C -2.891502 0.527048 -0.143131 -0.000044 -0.000071 0.000051
13 H -7.591548 4.282371 -0.281527 -0.000002 -0.000024 0.000051
14 H -4.141973 6.870902 -0.158434 -0.001299 0.002688 -0.000024
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 110281.8 date: Wed Jan 9 13:13:05 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40645E-07
Largest S eigenvalue : 9.82047E-06
Time after variat. SCF: 110283.1
Time prior to 1st pass: 110283.1
Total DFT energy = -3034.885420235672
One electron energy = -6000.324634048432
Coulomb energy = 2219.503469008870
Exchange-Corr. energy = -156.899524051302
Nuclear repulsion energy = 902.835268855192
Numeric. integr. density = 110.000011137540
Total iterative time = 535.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000008 0.000003 -0.000088
2 C -4.274113 2.834315 -0.181573 -0.000206 0.000214 0.000032
3 C -3.057908 5.124958 -0.128122 -0.001191 0.002591 -0.000090
4 C -0.401004 5.214345 -0.033047 0.000007 -0.000034 0.000018
5 C 1.010801 3.044430 0.005426 -0.000002 0.000006 -0.000048
6 C -0.188702 0.652625 -0.048531 -0.000005 0.000047 0.000031
7 C 1.125313 -1.689989 -0.014922 0.000081 -0.000033 -0.000008
8 Br 4.747524 -1.745383 0.107281 -0.000006 -0.000008 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000030 -0.000011 -0.000026
10 C -2.765578 -4.034848 -0.159280 0.000000 -0.000029 0.000010
11 C -4.133838 -1.836833 -0.197064 -0.000022 0.000048 -0.000038
12 C -2.891502 0.527048 -0.143131 0.000020 0.000013 0.000054
13 H -7.591548 4.282371 -0.281527 0.000031 -0.000012 0.000052
14 H -4.141973 6.850902 -0.158434 0.001330 -0.002759 0.000047
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 111336.0 date: Wed Jan 9 13:30:39 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40576E-07
Largest S eigenvalue : 9.82319E-06
Time after variat. SCF: 111337.3
Time prior to 1st pass: 111337.3
Total DFT energy = -3034.885433720702
One electron energy = -6000.269080726768
Coulomb energy = 2219.473574688823
Exchange-Corr. energy = -156.897856929090
Nuclear repulsion energy = 902.807929246333
Numeric. integr. density = 110.000011197465
Total iterative time = 562.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000030 -0.000134
2 C -4.274113 2.834315 -0.181573 -0.000022 -0.000016 0.000081
3 C -3.057908 5.124958 -0.128122 -0.000022 0.000034 -0.000369
4 C -0.401004 5.214345 -0.033047 -0.000007 0.000027 0.000030
5 C 1.010801 3.044430 0.005426 -0.000008 -0.000008 0.000004
6 C -0.188702 0.652625 -0.048531 -0.000019 0.000028 0.000024
7 C 1.125313 -1.689989 -0.014922 0.000055 -0.000031 -0.000014
8 Br 4.747524 -1.745383 0.107281 -0.000006 -0.000009 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000035 0.000004 -0.000024
10 C -2.765578 -4.034848 -0.159280 0.000002 -0.000018 0.000002
11 C -4.133838 -1.836833 -0.197064 0.000005 0.000044 -0.000036
12 C -2.891502 0.527048 -0.143131 -0.000020 -0.000029 0.000118
13 H -7.591548 4.282371 -0.281527 0.000015 -0.000020 0.000057
14 H -4.141973 6.860902 -0.148434 0.000027 -0.000043 0.000227
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 112412.3 date: Wed Jan 9 13:48:36 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40581E-07
Largest S eigenvalue : 9.82292E-06
Time after variat. SCF: 112413.6
Time prior to 1st pass: 112413.6
Total DFT energy = -3034.885433940106
One electron energy = -6000.267571337185
Coulomb energy = 2219.472699262130
Exchange-Corr. energy = -156.897798459466
Nuclear repulsion energy = 902.807236594414
Numeric. integr. density = 110.000011161637
Total iterative time = 535.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000030 -0.000040
2 C -4.274113 2.834315 -0.181573 -0.000038 -0.000018 -0.000008
3 C -3.057908 5.124958 -0.128122 0.000036 -0.000030 0.000252
4 C -0.401004 5.214345 -0.033047 0.000014 0.000005 0.000007
5 C 1.010801 3.044430 0.005426 0.000001 -0.000012 -0.000100
6 C -0.188702 0.652625 -0.048531 -0.000020 0.000026 0.000038
7 C 1.125313 -1.689989 -0.014922 0.000051 -0.000031 -0.000004
8 Br 4.747524 -1.745383 0.107281 -0.000008 -0.000009 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000035 0.000008 -0.000027
10 C -2.765578 -4.034848 -0.159280 0.000002 -0.000015 0.000019
11 C -4.133838 -1.836833 -0.197064 0.000007 0.000045 -0.000038
12 C -2.891502 0.527048 -0.143131 -0.000011 -0.000027 -0.000013
13 H -7.591548 4.282371 -0.281527 0.000016 -0.000019 0.000046
14 H -4.141973 6.860902 -0.168434 -0.000048 0.000035 -0.000206
15 H 0.529364 7.032872 0.009440 0.000000 0.000000 0.000000
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 113457.4 date: Wed Jan 9 14:06:01 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40671E-07
Largest S eigenvalue : 9.82631E-06
Time after variat. SCF: 113458.6
Time prior to 1st pass: 113458.7
Total DFT energy = -3034.885428450568
One electron energy = -6000.245157584551
Coulomb energy = 2219.460283427872
Exchange-Corr. energy = -156.896980760740
Nuclear repulsion energy = 902.796426466850
Numeric. integr. density = 110.000011015048
Total iterative time = 535.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000002 0.000015 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000092 -0.000019 0.000032
3 C -3.057908 5.124958 -0.128122 -0.000105 -0.000280 -0.000065
4 C -0.401004 5.214345 -0.033047 -0.001161 -0.001101 -0.000016
5 C 1.010801 3.044430 0.005426 0.000116 0.000134 -0.000044
6 C -0.188702 0.652625 -0.048531 -0.000030 0.000048 0.000028
7 C 1.125313 -1.689989 -0.014922 0.000041 -0.000027 -0.000009
8 Br 4.747524 -1.745383 0.107281 -0.000014 -0.000010 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000033 0.000027 -0.000025
10 C -2.765578 -4.034848 -0.159280 0.000005 -0.000009 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000016 0.000038 -0.000037
12 C -2.891502 0.527048 -0.143131 -0.000009 -0.000025 0.000053
13 H -7.591548 4.282371 -0.281527 0.000019 -0.000019 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000000 0.000004 0.000012
15 H 0.539364 7.032872 0.009440 0.001215 0.001191 0.000048
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 114518.6 date: Wed Jan 9 14:23:42 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40478E-07
Largest S eigenvalue : 9.81974E-06
Time after variat. SCF: 114520.0
Time prior to 1st pass: 114520.1
Total DFT energy = -3034.885428464707
One electron energy = -6000.291613540104
Coulomb energy = 2219.486043435629
Exchange-Corr. energy = -156.898680129585
Nuclear repulsion energy = 902.818821769353
Numeric. integr. density = 110.000011353539
Total iterative time = 536.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000014 0.000044 -0.000087
2 C -4.274113 2.834315 -0.181573 0.000034 -0.000012 0.000041
3 C -3.057908 5.124958 -0.128122 0.000114 0.000302 -0.000052
4 C -0.401004 5.214345 -0.033047 0.001167 0.001142 0.000053
5 C 1.010801 3.044430 0.005426 -0.000126 -0.000154 -0.000052
6 C -0.188702 0.652625 -0.048531 0.000000 0.000006 0.000034
7 C 1.125313 -1.689989 -0.014922 0.000063 -0.000033 -0.000008
8 Br 4.747524 -1.745383 0.107281 -0.000003 -0.000008 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000033 -0.000010 -0.000026
10 C -2.765578 -4.034848 -0.159280 0.000003 -0.000028 0.000010
11 C -4.133838 -1.836833 -0.197064 -0.000006 0.000049 -0.000038
12 C -2.891502 0.527048 -0.143131 -0.000016 -0.000031 0.000052
13 H -7.591548 4.282371 -0.281527 0.000011 -0.000018 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000013 -0.000025 0.000010
15 H 0.519364 7.032872 0.009440 -0.001212 -0.001236 -0.000033
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 115590.5 date: Wed Jan 9 14:41:34 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40616E-07
Largest S eigenvalue : 9.82195E-06
Time after variat. SCF: 115592.8
Time prior to 1st pass: 115592.9
Total DFT energy = -3034.885419462114
One electron energy = -6000.211262097895
Coulomb energy = 2219.442619780821
Exchange-Corr. energy = -156.896148035811
Nuclear repulsion energy = 902.779370890771
Numeric. integr. density = 110.000010911915
Total iterative time = 565.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000028 0.000032 -0.000086
2 C -4.274113 2.834315 -0.181573 -0.000049 -0.000034 0.000036
3 C -3.057908 5.124958 -0.128122 -0.000003 0.000029 -0.000059
4 C -0.401004 5.214345 -0.033047 -0.001064 -0.002726 -0.000032
5 C 1.010801 3.044430 0.005426 -0.000141 -0.000233 -0.000054
6 C -0.188702 0.652625 -0.048531 0.000018 -0.000028 0.000031
7 C 1.125313 -1.689989 -0.014922 0.000007 -0.000036 -0.000010
8 Br 4.747524 -1.745383 0.107281 -0.000013 -0.000010 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000034 0.000026 -0.000025
10 C -2.765578 -4.034848 -0.159280 0.000011 0.000001 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000023 0.000042 -0.000037
12 C -2.891502 0.527048 -0.143131 0.000000 -0.000034 0.000053
13 H -7.591548 4.282371 -0.281527 0.000018 -0.000017 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000020 0.000015 0.000011
15 H 0.529364 7.042872 0.009440 0.001189 0.002911 0.000064
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 116687.0 date: Wed Jan 9 14:59:50 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40533E-07
Largest S eigenvalue : 9.82413E-06
Time after variat. SCF: 116688.3
Time prior to 1st pass: 116688.3
Total DFT energy = -3034.885418869844
One electron energy = -6000.325797151880
Coulomb energy = 2219.503876870954
Exchange-Corr. energy = -156.899529196248
Nuclear repulsion energy = 902.836030607330
Numeric. integr. density = 110.000011486823
Total iterative time = 545.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000012 0.000026 -0.000088
2 C -4.274113 2.834315 -0.181573 -0.000008 0.000005 0.000038
3 C -3.057908 5.124958 -0.128122 0.000010 -0.000012 -0.000058
4 C -0.401004 5.214345 -0.033047 0.001122 0.002825 0.000071
5 C 1.010801 3.044430 0.005426 0.000132 0.000217 -0.000042
6 C -0.188702 0.652625 -0.048531 -0.000048 0.000081 0.000031
7 C 1.125313 -1.689989 -0.014922 0.000097 -0.000024 -0.000007
8 Br 4.747524 -1.745383 0.107281 -0.000004 -0.000008 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000032 -0.000011 -0.000026
10 C -2.765578 -4.034848 -0.159280 -0.000004 -0.000038 0.000010
11 C -4.133838 -1.836833 -0.197064 -0.000013 0.000045 -0.000038
12 C -2.891502 0.527048 -0.143131 -0.000025 -0.000022 0.000052
13 H -7.591548 4.282371 -0.281527 0.000012 -0.000020 0.000051
14 H -4.141973 6.860902 -0.158434 0.000007 -0.000037 0.000011
15 H 0.529364 7.022872 0.009440 -0.001236 -0.003013 -0.000051
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 117761.2 date: Wed Jan 9 15:17:45 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40581E-07
Largest S eigenvalue : 9.82311E-06
Time after variat. SCF: 117762.5
Time prior to 1st pass: 117762.5
Total DFT energy = -3034.885433563854
One electron energy = -6000.267196837287
Coulomb energy = 2219.472515413541
Exchange-Corr. energy = -156.897790349009
Nuclear repulsion energy = 902.807038208900
Numeric. integr. density = 110.000011177207
Total iterative time = 535.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000012 0.000030 -0.000086
2 C -4.274113 2.834315 -0.181573 -0.000036 -0.000021 0.000089
3 C -3.057908 5.124958 -0.128122 -0.000008 -0.000002 -0.000032
4 C -0.401004 5.214345 -0.033047 -0.000032 -0.000044 -0.000349
5 C 1.010801 3.044430 0.005426 0.000001 -0.000013 -0.000007
6 C -0.188702 0.652625 -0.048531 -0.000023 0.000025 0.000116
7 C 1.125313 -1.689989 -0.014922 0.000050 -0.000030 -0.000006
8 Br 4.747524 -1.745383 0.107281 -0.000008 -0.000009 -0.000018
9 C -0.106376 -3.966486 -0.067611 -0.000035 0.000009 -0.000033
10 C -2.765578 -4.034848 -0.159280 0.000003 -0.000015 0.000012
11 C -4.133838 -1.836833 -0.197064 0.000008 0.000043 -0.000043
12 C -2.891502 0.527048 -0.143131 -0.000013 -0.000029 0.000043
13 H -7.591548 4.282371 -0.281527 0.000016 -0.000019 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000006 -0.000007 -0.000017
15 H 0.529364 7.032872 0.019440 0.000047 0.000052 0.000262
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 118821.7 date: Wed Jan 9 15:35:25 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40571E-07
Largest S eigenvalue : 9.82311E-06
Time after variat. SCF: 118823.0
Time prior to 1st pass: 118823.0
Total DFT energy = -3034.885433717437
One electron energy = -6000.269458434285
Coulomb energy = 2219.473759377316
Exchange-Corr. energy = -156.897865092636
Nuclear repulsion energy = 902.808130432169
Numeric. integr. density = 110.000011190754
Total iterative time = 559.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000010 0.000030 -0.000088
2 C -4.274113 2.834315 -0.181573 -0.000024 -0.000013 -0.000016
3 C -3.057908 5.124958 -0.128122 0.000013 0.000019 -0.000085
4 C -0.401004 5.214345 -0.033047 0.000032 0.000061 0.000385
5 C 1.010801 3.044430 0.005426 -0.000009 -0.000007 -0.000089
6 C -0.188702 0.652625 -0.048531 -0.000015 0.000028 -0.000055
7 C 1.125313 -1.689989 -0.014922 0.000055 -0.000031 -0.000011
8 Br 4.747524 -1.745383 0.107281 -0.000006 -0.000008 -0.000021
9 C -0.106376 -3.966486 -0.067611 -0.000035 0.000004 -0.000019
10 C -2.765578 -4.034848 -0.159280 0.000002 -0.000019 0.000009
11 C -4.133838 -1.836833 -0.197064 0.000004 0.000045 -0.000032
12 C -2.891502 0.527048 -0.143131 -0.000016 -0.000027 0.000062
13 H -7.591548 4.282371 -0.281527 0.000015 -0.000019 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000007 -0.000013 0.000039
15 H 0.529364 7.032872 -0.000560 -0.000039 -0.000071 -0.000246
16 H 3.044645 3.139357 0.078430 0.000000 0.000000 0.000000
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 119899.0 date: Wed Jan 9 15:53:22 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40370E-07
Largest S eigenvalue : 9.81778E-06
Time after variat. SCF: 119900.3
Time prior to 1st pass: 119900.3
Total DFT energy = -3034.885415525740
One electron energy = -6000.227471933238
Coulomb energy = 2219.453985347124
Exchange-Corr. energy = -156.895934744098
Nuclear repulsion energy = 902.784005804472
Numeric. integr. density = 110.000010668434
Total iterative time = 545.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000043 0.000038 -0.000086
2 C -4.274113 2.834315 -0.181573 -0.000044 -0.000016 0.000036
3 C -3.057908 5.124958 -0.128122 0.000006 0.000017 -0.000061
4 C -0.401004 5.214345 -0.033047 -0.000143 0.000012 0.000012
5 C 1.010801 3.044430 0.005426 -0.003344 -0.000146 -0.000155
6 C -0.188702 0.652625 -0.048531 -0.000152 0.000026 0.000025
7 C 1.125313 -1.689989 -0.014922 0.000054 -0.000054 -0.000008
8 Br 4.747524 -1.745383 0.107281 0.000010 0.000031 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000059 -0.000020 -0.000027
10 C -2.765578 -4.034848 -0.159280 -0.000001 -0.000002 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000009 0.000049 -0.000037
12 C -2.891502 0.527048 -0.143131 -0.000059 -0.000041 0.000049
13 H -7.591548 4.282371 -0.281527 0.000026 -0.000028 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000004 -0.000024 0.000011
15 H 0.529364 7.032872 0.009440 0.000012 -0.000014 0.000010
16 H 3.054645 3.139357 0.078430 0.003596 0.000142 0.000144
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 120952.2 date: Wed Jan 9 16:10:56 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40777E-07
Largest S eigenvalue : 9.82837E-06
Time after variat. SCF: 120953.5
Time prior to 1st pass: 120953.5
Total DFT energy = -3034.885414921959
One electron energy = -6000.309558657419
Coulomb energy = 2219.492471818398
Exchange-Corr. energy = -156.899748075712
Nuclear repulsion energy = 902.831419992774
Numeric. integr. density = 110.000011773577
Total iterative time = 545.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000027 0.000020 -0.000089
2 C -4.274113 2.834315 -0.181573 -0.000012 -0.000015 0.000037
3 C -3.057908 5.124958 -0.128122 0.000002 0.000005 -0.000056
4 C -0.401004 5.214345 -0.033047 0.000154 0.000014 0.000025
5 C 1.010801 3.044430 0.005426 0.003447 0.000132 0.000064
6 C -0.188702 0.652625 -0.048531 0.000121 0.000027 0.000037
7 C 1.125313 -1.689989 -0.014922 0.000049 -0.000002 -0.000010
8 Br 4.747524 -1.745383 0.107281 -0.000027 -0.000050 -0.000021
9 C -0.106376 -3.966486 -0.067611 -0.000006 0.000037 -0.000025
10 C -2.765578 -4.034848 -0.159280 0.000010 -0.000034 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000002 0.000039 -0.000037
12 C -2.891502 0.527048 -0.143131 0.000037 -0.000015 0.000056
13 H -7.591548 4.282371 -0.281527 0.000002 -0.000008 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000009 0.000002 0.000011
15 H 0.529364 7.032872 0.009440 -0.000012 -0.000017 0.000005
16 H 3.034645 3.139357 0.078430 -0.003715 -0.000148 -0.000100
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 122020.0 date: Wed Jan 9 16:28:43 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40426E-07
Largest S eigenvalue : 9.82301E-06
Time after variat. SCF: 122021.2
Time prior to 1st pass: 122021.3
Total DFT energy = -3034.885431942580
One electron energy = -6000.238278833558
Coulomb energy = 2219.460209035131
Exchange-Corr. energy = -156.897748371087
Nuclear repulsion energy = 902.790386226934
Numeric. integr. density = 110.000011151928
Total iterative time = 543.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000034 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000027 -0.000024 0.000037
3 C -3.057908 5.124958 -0.128122 0.000027 -0.000030 -0.000058
4 C -0.401004 5.214345 -0.033047 0.000277 0.000070 0.000028
5 C 1.010801 3.044430 0.005426 -0.000168 -0.000596 -0.000055
6 C -0.188702 0.652625 -0.048531 -0.000294 0.000063 0.000021
7 C 1.125313 -1.689989 -0.014922 0.000041 -0.000025 -0.000009
8 Br 4.747524 -1.745383 0.107281 0.000016 -0.000028 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000035 0.000000 -0.000026
10 C -2.765578 -4.034848 -0.159280 -0.000001 -0.000016 0.000010
11 C -4.133838 -1.836833 -0.197064 -0.000009 0.000045 -0.000038
12 C -2.891502 0.527048 -0.143131 -0.000033 -0.000076 0.000051
13 H -7.591548 4.282371 -0.281527 0.000014 -0.000020 0.000051
14 H -4.141973 6.860902 -0.158434 0.000008 -0.000014 0.000011
15 H 0.529364 7.032872 0.009440 -0.000005 -0.000005 0.000008
16 H 3.044645 3.149357 0.078430 0.000154 0.000603 0.000032
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 123111.0 date: Wed Jan 9 16:46:54 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40724E-07
Largest S eigenvalue : 9.82309E-06
Time after variat. SCF: 123112.3
Time prior to 1st pass: 123112.3
Total DFT energy = -3034.885431753885
One electron energy = -6000.298530724315
Coulomb energy = 2219.486142915659
Exchange-Corr. energy = -156.897907000534
Nuclear repulsion energy = 902.824863055305
Numeric. integr. density = 110.000011238490
Total iterative time = 540.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000006 0.000025 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000030 -0.000007 0.000037
3 C -3.057908 5.124958 -0.128122 -0.000020 0.000049 -0.000059
4 C -0.401004 5.214345 -0.033047 -0.000266 -0.000044 0.000009
5 C 1.010801 3.044430 0.005426 0.000145 0.000572 -0.000041
6 C -0.188702 0.652625 -0.048531 0.000265 -0.000010 0.000041
7 C 1.125313 -1.689989 -0.014922 0.000063 -0.000032 -0.000009
8 Br 4.747524 -1.745383 0.107281 -0.000035 0.000010 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000031 0.000017 -0.000025
10 C -2.765578 -4.034848 -0.159280 0.000009 -0.000019 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000021 0.000043 -0.000037
12 C -2.891502 0.527048 -0.143131 0.000009 0.000021 0.000054
13 H -7.591548 4.282371 -0.281527 0.000015 -0.000016 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000021 -0.000008 0.000010
15 H 0.529364 7.032872 0.009440 0.000005 -0.000026 0.000007
16 H 3.044645 3.129357 0.078430 -0.000149 -0.000601 0.000017
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 124205.4 date: Wed Jan 9 17:05:09 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40571E-07
Largest S eigenvalue : 9.82320E-06
Time after variat. SCF: 124206.9
Time prior to 1st pass: 124207.0
Total DFT energy = -3034.885433443308
One electron energy = -6000.266738726315
Coulomb energy = 2219.472441975983
Exchange-Corr. energy = -156.897762241886
Nuclear repulsion energy = 902.806625548909
Numeric. integr. density = 110.000011158120
Total iterative time = 538.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000015 0.000031 -0.000096
2 C -4.274113 2.834315 -0.181573 -0.000032 -0.000016 0.000031
3 C -3.057908 5.124958 -0.128122 0.000000 0.000007 0.000019
4 C -0.401004 5.214345 -0.033047 -0.000008 0.000022 0.000047
5 C 1.010801 3.044430 0.005426 -0.000121 -0.000017 -0.000382
6 C -0.188702 0.652625 -0.048531 -0.000029 0.000023 0.000050
7 C 1.125313 -1.689989 -0.014922 0.000054 -0.000035 -0.000029
8 Br 4.747524 -1.745383 0.107281 -0.000005 -0.000006 -0.000021
9 C -0.106376 -3.966486 -0.067611 -0.000037 0.000005 -0.000027
10 C -2.765578 -4.034848 -0.159280 0.000002 -0.000016 0.000008
11 C -4.133838 -1.836833 -0.197064 0.000006 0.000044 -0.000034
12 C -2.891502 0.527048 -0.143131 -0.000022 -0.000028 0.000091
13 H -7.591548 4.282371 -0.281527 0.000017 -0.000020 0.000052
14 H -4.141973 6.860902 -0.158434 -0.000005 -0.000012 0.000015
15 H 0.529364 7.032872 0.009440 0.000004 -0.000016 -0.000043
16 H 3.044645 3.139357 0.088430 0.000135 0.000009 0.000269
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 125276.0 date: Wed Jan 9 17:22:59 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40589E-07
Largest S eigenvalue : 9.82327E-06
Time after variat. SCF: 125277.3
Time prior to 1st pass: 125277.3
Total DFT energy = -3034.885433933736
One electron energy = -6000.269886015402
Coulomb energy = 2219.473827450088
Exchange-Corr. energy = -156.897893120183
Nuclear repulsion energy = 902.808517751761
Numeric. integr. density = 110.000011200190
Total iterative time = 536.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000005 0.000028 -0.000078
2 C -4.274113 2.834315 -0.181573 -0.000027 -0.000016 0.000042
3 C -3.057908 5.124958 -0.128122 0.000005 0.000011 -0.000136
4 C -0.401004 5.214345 -0.033047 0.000017 0.000006 -0.000011
5 C 1.010801 3.044430 0.005426 0.000098 -0.000004 0.000284
6 C -0.188702 0.652625 -0.048531 -0.000006 0.000032 0.000011
7 C 1.125313 -1.689989 -0.014922 0.000051 -0.000025 0.000011
8 Br 4.747524 -1.745383 0.107281 -0.000010 -0.000011 -0.000018
9 C -0.106376 -3.966486 -0.067611 -0.000031 0.000010 -0.000024
10 C -2.765578 -4.034848 -0.159280 0.000003 -0.000019 0.000013
11 C -4.133838 -1.836833 -0.197064 0.000005 0.000044 -0.000040
12 C -2.891502 0.527048 -0.143131 -0.000006 -0.000028 0.000013
13 H -7.591548 4.282371 -0.281527 0.000013 -0.000017 0.000050
14 H -4.141973 6.860902 -0.158434 -0.000008 -0.000008 0.000007
15 H 0.529364 7.032872 0.009440 -0.000002 -0.000017 0.000058
16 H 3.044645 3.139357 0.068430 -0.000124 -0.000005 -0.000219
17 H 0.960948 -5.704904 -0.038162 0.000000 0.000000 0.000000
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 126339.6 date: Wed Jan 9 17:40:43 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40544E-07
Largest S eigenvalue : 9.82181E-06
Time after variat. SCF: 126340.9
Time prior to 1st pass: 126340.9
Total DFT energy = -3034.885427170899
One electron energy = -6000.254775542141
Coulomb energy = 2219.464779756047
Exchange-Corr. energy = -156.896871942659
Nuclear repulsion energy = 902.801440557854
Numeric. integr. density = 110.000011014456
Total iterative time = 537.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000007 0.000031 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000012 -0.000011 0.000037
3 C -3.057908 5.124958 -0.128122 0.000008 -0.000004 -0.000058
4 C -0.401004 5.214345 -0.033047 0.000004 -0.000003 0.000018
5 C 1.010801 3.044430 0.005426 -0.000008 -0.000012 -0.000048
6 C -0.188702 0.652625 -0.048531 -0.000033 0.000009 0.000028
7 C 1.125313 -1.689989 -0.014922 0.000147 -0.000153 -0.000007
8 Br 4.747524 -1.745383 0.107281 -0.000003 -0.000027 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.001359 0.001271 -0.000053
10 C -2.765578 -4.034848 -0.159280 -0.000116 0.000255 0.000006
11 C -4.133838 -1.836833 -0.197064 -0.000056 0.000053 -0.000041
12 C -2.891502 0.527048 -0.143131 -0.000010 -0.000027 0.000053
13 H -7.591548 4.282371 -0.281527 0.000016 -0.000020 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000003 -0.000018 0.000011
15 H 0.529364 7.032872 0.009440 -0.000003 -0.000025 0.000007
16 H 3.044645 3.139357 0.078430 -0.000014 0.000001 0.000024
17 H 0.970948 -5.704904 -0.038162 0.001423 -0.001331 0.000059
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 127403.8 date: Wed Jan 9 17:58:27 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40607E-07
Largest S eigenvalue : 9.82433E-06
Time after variat. SCF: 127405.1
Time prior to 1st pass: 127405.1
Total DFT energy = -3034.885427417846
One electron energy = -6000.282052783347
Coulomb energy = 2219.481583271684
Exchange-Corr. energy = -156.898790996720
Nuclear repulsion energy = 902.813833090538
Numeric. integr. density = 110.000011358810
Total iterative time = 537.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000009 0.000028 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000045 -0.000020 0.000036
3 C -3.057908 5.124958 -0.128122 -0.000000 0.000023 -0.000059
4 C -0.401004 5.214345 -0.033047 0.000006 0.000029 0.000018
5 C 1.010801 3.044430 0.005426 -0.000000 -0.000006 -0.000048
6 C -0.188702 0.652625 -0.048531 0.000002 0.000045 0.000034
7 C 1.125313 -1.689989 -0.014922 -0.000043 0.000096 -0.000011
8 Br 4.747524 -1.745383 0.107281 -0.000013 0.000009 -0.000021
9 C -0.106376 -3.966486 -0.067611 0.001296 -0.001279 0.000002
10 C -2.765578 -4.034848 -0.159280 0.000125 -0.000294 0.000015
11 C -4.133838 -1.836833 -0.197064 0.000066 0.000034 -0.000033
12 C -2.891502 0.527048 -0.143131 -0.000014 -0.000029 0.000052
13 H -7.591548 4.282371 -0.281527 0.000014 -0.000017 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000010 -0.000004 0.000011
15 H 0.529364 7.032872 0.009440 0.000004 -0.000009 0.000008
16 H 3.044645 3.139357 0.078430 0.000008 0.000003 0.000025
17 H 0.950948 -5.704904 -0.038162 -0.001412 0.001369 -0.000010
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 128472.3 date: Wed Jan 9 18:16:16 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40705E-07
Largest S eigenvalue : 9.82133E-06
Time after variat. SCF: 128473.6
Time prior to 1st pass: 128473.6
Total DFT energy = -3034.885419719259
One electron energy = -6000.330535750349
Coulomb energy = 2219.504731327840
Exchange-Corr. energy = -156.899432762715
Nuclear repulsion energy = 902.839817465964
Numeric. integr. density = 110.000011491174
Total iterative time = 535.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000009 0.000026 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000054 -0.000016 0.000036
3 C -3.057908 5.124958 -0.128122 -0.000008 0.000030 -0.000059
4 C -0.401004 5.214345 -0.033047 0.000010 0.000026 0.000019
5 C 1.010801 3.044430 0.005426 0.000022 -0.000020 -0.000047
6 C -0.188702 0.652625 -0.048531 -0.000038 -0.000028 0.000030
7 C 1.125313 -1.689989 -0.014922 0.000198 -0.000264 -0.000005
8 Br 4.747524 -1.745383 0.107281 -0.000009 0.000004 -0.000019
9 C -0.106376 -3.966486 -0.067611 0.001217 -0.002641 0.000008
10 C -2.765578 -4.034848 -0.159280 0.000003 0.000033 0.000011
11 C -4.133838 -1.836833 -0.197064 0.000006 0.000023 -0.000038
12 C -2.891502 0.527048 -0.143131 -0.000017 -0.000042 0.000052
13 H -7.591548 4.282371 -0.281527 0.000013 -0.000015 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000012 0.000001 0.000011
15 H 0.529364 7.032872 0.009440 0.000006 -0.000006 0.000008
16 H 3.044645 3.139357 0.078430 0.000007 0.000002 0.000025
17 H 0.960948 -5.694904 -0.038162 -0.001366 0.002842 -0.000011
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 129518.5 date: Wed Jan 9 18:33:42 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40444E-07
Largest S eigenvalue : 9.82475E-06
Time after variat. SCF: 129519.7
Time prior to 1st pass: 129519.8
Total DFT energy = -3034.885420081881
One electron energy = -6000.206503185801
Coulomb energy = 2219.441751118766
Exchange-Corr. energy = -156.896242665095
Nuclear repulsion energy = 902.775574650250
Numeric. integr. density = 110.000010898015
Total iterative time = 546.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000008 0.000032 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000002 -0.000014 0.000038
3 C -3.057908 5.124958 -0.128122 0.000015 -0.000011 -0.000058
4 C -0.401004 5.214345 -0.033047 -0.000001 0.000004 0.000018
5 C 1.010801 3.044430 0.005426 -0.000030 0.000000 -0.000049
6 C -0.188702 0.652625 -0.048531 0.000008 0.000078 0.000032
7 C 1.125313 -1.689989 -0.014922 -0.000095 0.000201 -0.000013
8 Br 4.747524 -1.745383 0.107281 -0.000008 -0.000021 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.001233 0.002598 -0.000058
10 C -2.765578 -4.034848 -0.159280 0.000003 -0.000069 0.000010
11 C -4.133838 -1.836833 -0.197064 0.000004 0.000065 -0.000037
12 C -2.891502 0.527048 -0.143131 -0.000009 -0.000014 0.000053
13 H -7.591548 4.282371 -0.281527 0.000017 -0.000022 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000001 -0.000023 0.000011
15 H 0.529364 7.032872 0.009440 -0.000006 -0.000028 0.000007
16 H 3.044645 3.139357 0.078430 -0.000013 0.000001 0.000024
17 H 0.960948 -5.714904 -0.038162 0.001332 -0.002766 0.000060
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 130588.5 date: Wed Jan 9 18:51:32 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40578E-07
Largest S eigenvalue : 9.82301E-06
Time after variat. SCF: 130590.2
Time prior to 1st pass: 130590.2
Total DFT energy = -3034.885433412855
One electron energy = -6000.268090510619
Coulomb energy = 2219.472962009580
Exchange-Corr. energy = -156.897802045843
Nuclear repulsion energy = 902.807497134027
Numeric. integr. density = 110.000011176413
Total iterative time = 552.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000010 0.000030 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000028 -0.000016 0.000030
3 C -3.057908 5.124958 -0.128122 0.000004 0.000007 -0.000057
4 C -0.401004 5.214345 -0.033047 0.000004 0.000014 0.000011
5 C 1.010801 3.044430 0.005426 -0.000005 -0.000010 -0.000044
6 C -0.188702 0.652625 -0.048531 -0.000022 0.000027 0.000102
7 C 1.125313 -1.689989 -0.014922 0.000059 -0.000030 0.000022
8 Br 4.747524 -1.745383 0.107281 -0.000007 -0.000010 -0.000048
9 C -0.106376 -3.966486 -0.067611 -0.000065 0.000048 -0.000393
10 C -2.765578 -4.034848 -0.159280 -0.000007 -0.000008 0.000043
11 C -4.133838 -1.836833 -0.197064 0.000001 0.000047 0.000017
12 C -2.891502 0.527048 -0.143131 -0.000014 -0.000027 0.000045
13 H -7.591548 4.282371 -0.281527 0.000015 -0.000019 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000006 -0.000012 0.000012
15 H 0.529364 7.032872 0.009440 -0.000000 -0.000018 0.000007
16 H 3.044645 3.139357 0.078430 -0.000003 0.000002 0.000027
17 H 0.960948 -5.704904 -0.028162 0.000049 -0.000039 0.000274
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 131655.9 date: Wed Jan 9 19:09:19 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40578E-07
Largest S eigenvalue : 9.82311E-06
Time after variat. SCF: 131657.1
Time prior to 1st pass: 131657.2
Total DFT energy = -3034.885433917877
One electron energy = -6000.268547521317
Coulomb energy = 2219.473311595872
Exchange-Corr. energy = -156.897853468137
Nuclear repulsion energy = 902.807655475704
Numeric. integr. density = 110.000011187061
Total iterative time = 536.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000029 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000031 -0.000017 0.000043
3 C -3.057908 5.124958 -0.128122 0.000003 0.000010 -0.000060
4 C -0.401004 5.214345 -0.033047 0.000003 0.000016 0.000026
5 C 1.010801 3.044430 0.005426 -0.000003 -0.000009 -0.000052
6 C -0.188702 0.652625 -0.048531 -0.000015 0.000028 -0.000041
7 C 1.125313 -1.689989 -0.014922 0.000048 -0.000029 -0.000039
8 Br 4.747524 -1.745383 0.107281 -0.000007 -0.000008 0.000009
9 C -0.106376 -3.966486 -0.067611 -0.000012 -0.000023 0.000341
10 C -2.765578 -4.034848 -0.159280 0.000011 -0.000027 -0.000022
11 C -4.133838 -1.836833 -0.197064 0.000010 0.000042 -0.000092
12 C -2.891502 0.527048 -0.143131 -0.000016 -0.000029 0.000060
13 H -7.591548 4.282371 -0.281527 0.000015 -0.000019 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000007 -0.000010 0.000010
15 H 0.529364 7.032872 0.009440 0.000001 -0.000016 0.000008
16 H 3.044645 3.139357 0.078430 0.000000 0.000002 0.000022
17 H 0.960948 -5.704904 -0.048162 -0.000024 0.000038 -0.000223
18 H -3.714143 -5.843596 -0.199787 0.000000 0.000000 0.000000
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 132717.5 date: Wed Jan 9 19:27:01 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40508E-07
Largest S eigenvalue : 9.81554E-06
Time after variat. SCF: 132718.7
Time prior to 1st pass: 132718.8
Total DFT energy = -3034.885428357127
One electron energy = -6000.299701452915
Coulomb energy = 2219.490148615170
Exchange-Corr. energy = -156.898684277724
Nuclear repulsion energy = 902.822808758342
Numeric. integr. density = 110.000011361962
Total iterative time = 554.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000006 0.000028 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000034 -0.000012 0.000036
3 C -3.057908 5.124958 -0.128122 -0.000002 0.000026 -0.000058
4 C -0.401004 5.214345 -0.033047 0.000004 0.000023 0.000018
5 C 1.010801 3.044430 0.005426 0.000007 -0.000014 -0.000047
6 C -0.188702 0.652625 -0.048531 -0.000015 0.000029 0.000031
7 C 1.125313 -1.689989 -0.014922 0.000005 -0.000043 -0.000012
8 Br 4.747524 -1.745383 0.107281 -0.000019 -0.000013 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000151 -0.000285 -0.000032
10 C -2.765578 -4.034848 -0.159280 -0.001179 -0.001164 -0.000023
11 C -4.133838 -1.836833 -0.197064 0.000129 0.000185 -0.000034
12 C -2.891502 0.527048 -0.143131 -0.000029 -0.000005 0.000049
13 H -7.591548 4.282371 -0.281527 0.000014 -0.000017 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000009 -0.000004 0.000011
15 H 0.529364 7.032872 0.009440 0.000004 -0.000010 0.000008
16 H 3.044645 3.139357 0.078430 0.000004 0.000003 0.000025
17 H 0.960948 -5.704904 -0.038162 0.000012 0.000022 0.000026
18 H -3.704143 -5.843596 -0.199787 0.001234 0.001256 0.000040
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 133786.7 date: Wed Jan 9 19:44:50 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40642E-07
Largest S eigenvalue : 9.83034E-06
Time after variat. SCF: 133788.0
Time prior to 1st pass: 133788.0
Total DFT energy = -3034.885428303544
One electron energy = -6000.237080387851
Coulomb energy = 2219.456182689347
Exchange-Corr. energy = -156.896977181628
Nuclear repulsion energy = 902.792446576588
Numeric. integr. density = 110.000011006243
Total iterative time = 537.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000030 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000023 -0.000017 0.000037
3 C -3.057908 5.124958 -0.128122 0.000009 -0.000007 -0.000059
4 C -0.401004 5.214345 -0.033047 0.000004 0.000003 0.000018
5 C 1.010801 3.044430 0.005426 -0.000016 -0.000005 -0.000049
6 C -0.188702 0.652625 -0.048531 -0.000015 0.000024 0.000031
7 C 1.125313 -1.689989 -0.014922 0.000098 -0.000017 -0.000005
8 Br 4.747524 -1.745383 0.107281 0.000002 -0.000005 -0.000019
9 C -0.106376 -3.966486 -0.067611 0.000083 0.000299 -0.000019
10 C -2.765578 -4.034848 -0.159280 0.001189 0.001111 0.000044
11 C -4.133838 -1.836833 -0.197064 -0.000118 -0.000098 -0.000041
12 C -2.891502 0.527048 -0.143131 0.000004 -0.000050 0.000056
13 H -7.591548 4.282371 -0.281527 0.000015 -0.000020 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000004 -0.000017 0.000011
15 H 0.529364 7.032872 0.009440 -0.000003 -0.000023 0.000007
16 H 3.044645 3.139357 0.078430 -0.000009 0.000001 0.000024
17 H 0.960948 -5.704904 -0.038162 0.000003 -0.000009 0.000024
18 H -3.724143 -5.843596 -0.199787 -0.001234 -0.001208 -0.000039
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 134839.4 date: Wed Jan 9 20:02:23 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40498E-07
Largest S eigenvalue : 9.82841E-06
Time after variat. SCF: 134840.9
Time prior to 1st pass: 134840.9
Total DFT energy = -3034.885418916945
One electron energy = -6000.323604007515
Coulomb energy = 2219.502991081640
Exchange-Corr. energy = -156.899493952069
Nuclear repulsion energy = 902.834687960999
Numeric. integr. density = 110.000011497028
Total iterative time = 537.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000027 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000066 -0.000022 0.000035
3 C -3.057908 5.124958 -0.128122 -0.000007 0.000025 -0.000059
4 C -0.401004 5.214345 -0.033047 0.000011 0.000031 0.000019
5 C 1.010801 3.044430 0.005426 0.000014 -0.000010 -0.000047
6 C -0.188702 0.652625 -0.048531 -0.000009 0.000019 0.000031
7 C 1.125313 -1.689989 -0.014922 0.000047 -0.000053 -0.000009
8 Br 4.747524 -1.745383 0.107281 0.000004 -0.000004 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000035 0.000031 -0.000026
10 C -2.765578 -4.034848 -0.159280 -0.001134 -0.002807 -0.000039
11 C -4.133838 -1.836833 -0.197064 -0.000135 -0.000182 -0.000043
12 C -2.891502 0.527048 -0.143131 0.000018 -0.000076 0.000053
13 H -7.591548 4.282371 -0.281527 0.000014 -0.000016 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000012 -0.000001 0.000011
15 H 0.529364 7.032872 0.009440 0.000007 -0.000004 0.000008
16 H 3.044645 3.139357 0.078430 0.000012 0.000002 0.000025
17 H 0.960948 -5.704904 -0.038162 -0.000007 0.000033 0.000025
18 H -3.714143 -5.833596 -0.199787 0.001255 0.002992 0.000055
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 135891.9 date: Wed Jan 9 20:19:55 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40651E-07
Largest S eigenvalue : 9.81760E-06
Time after variat. SCF: 135893.2
Time prior to 1st pass: 135893.2
Total DFT energy = -3034.885419600614
One electron energy = -6000.213434397620
Coulomb energy = 2219.443491872087
Exchange-Corr. energy = -156.896183580902
Nuclear repulsion energy = 902.780706505822
Numeric. integr. density = 110.000010899461
Total iterative time = 535.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000006 0.000031 -0.000087
2 C -4.274113 2.834315 -0.181573 0.000009 -0.000006 0.000038
3 C -3.057908 5.124958 -0.128122 0.000014 -0.000006 -0.000058
4 C -0.401004 5.214345 -0.033047 -0.000001 -0.000005 0.000018
5 C 1.010801 3.044430 0.005426 -0.000023 -0.000009 -0.000049
6 C -0.188702 0.652625 -0.048531 -0.000022 0.000034 0.000031
7 C 1.125313 -1.689989 -0.014922 0.000057 -0.000007 -0.000008
8 Br 4.747524 -1.745383 0.107281 -0.000021 -0.000014 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000030 -0.000012 -0.000025
10 C -2.765578 -4.034848 -0.159280 0.001094 0.002699 0.000058
11 C -4.133838 -1.836833 -0.197064 0.000144 0.000268 -0.000031
12 C -2.891502 0.527048 -0.143131 -0.000043 0.000020 0.000052
13 H -7.591548 4.282371 -0.281527 0.000016 -0.000021 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000001 -0.000020 0.000011
15 H 0.529364 7.032872 0.009440 -0.000007 -0.000030 0.000007
16 H 3.044645 3.139357 0.078430 -0.000018 0.000001 0.000024
17 H 0.960948 -5.704904 -0.038162 0.000022 -0.000020 0.000025
18 H -3.714143 -5.853596 -0.199787 -0.001207 -0.002893 -0.000053
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 136942.2 date: Wed Jan 9 20:37:26 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40572E-07
Largest S eigenvalue : 9.82303E-06
Time after variat. SCF: 136943.5
Time prior to 1st pass: 136943.5
Total DFT energy = -3034.885433653493
One electron energy = -6000.269640803149
Coulomb energy = 2219.473846509730
Exchange-Corr. energy = -156.897862802562
Nuclear repulsion energy = 902.808223442488
Numeric. integr. density = 110.000011191694
Total iterative time = 538.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000010 0.000029 -0.000084
2 C -4.274113 2.834315 -0.181573 -0.000031 -0.000016 0.000039
3 C -3.057908 5.124958 -0.128122 0.000002 0.000010 -0.000065
4 C -0.401004 5.214345 -0.033047 0.000004 0.000016 0.000019
5 C 1.010801 3.044430 0.005426 -0.000002 -0.000010 -0.000054
6 C -0.188702 0.652625 -0.048531 -0.000017 0.000026 0.000023
7 C 1.125313 -1.689989 -0.014922 0.000049 -0.000034 0.000043
8 Br 4.747524 -1.745383 0.107281 -0.000007 -0.000009 -0.000018
9 C -0.106376 -3.966486 -0.067611 -0.000044 -0.000005 0.000000
10 C -2.765578 -4.034848 -0.159280 -0.000026 -0.000060 -0.000348
11 C -4.133838 -1.836833 -0.197064 0.000011 0.000042 -0.000001
12 C -2.891502 0.527048 -0.143131 -0.000018 -0.000028 0.000136
13 H -7.591548 4.282371 -0.281527 0.000015 -0.000018 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000007 -0.000009 0.000011
15 H 0.529364 7.032872 0.009440 0.000001 -0.000015 0.000008
16 H 3.044645 3.139357 0.078430 0.000000 0.000002 0.000025
17 H 0.960948 -5.704904 -0.038162 0.000008 0.000009 -0.000004
18 H -3.714143 -5.843596 -0.189787 0.000039 0.000067 0.000251
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 137991.9 date: Wed Jan 9 20:54:55 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40580E-07
Largest S eigenvalue : 9.82328E-06
Time after variat. SCF: 137993.2
Time prior to 1st pass: 137993.2
Total DFT energy = -3034.885433651425
One electron energy = -6000.267006513203
Coulomb energy = 2219.472420687210
Exchange-Corr. energy = -156.897792956432
Nuclear repulsion energy = 902.806945131000
Numeric. integr. density = 110.000011176644
Total iterative time = 535.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000011 0.000030 -0.000090
2 C -4.274113 2.834315 -0.181573 -0.000028 -0.000016 0.000034
3 C -3.057908 5.124958 -0.128122 0.000004 0.000007 -0.000052
4 C -0.401004 5.214345 -0.033047 0.000003 0.000013 0.000017
5 C 1.010801 3.044430 0.005426 -0.000006 -0.000009 -0.000042
6 C -0.188702 0.652625 -0.048531 -0.000019 0.000028 0.000039
7 C 1.125313 -1.689989 -0.014922 0.000058 -0.000026 -0.000061
8 Br 4.747524 -1.745383 0.107281 -0.000008 -0.000009 -0.000021
9 C -0.106376 -3.966486 -0.067611 -0.000024 0.000017 -0.000051
10 C -2.765578 -4.034848 -0.159280 0.000037 0.000039 0.000370
11 C -4.133838 -1.836833 -0.197064 0.000001 0.000047 -0.000074
12 C -2.891502 0.527048 -0.143131 -0.000011 -0.000027 -0.000031
13 H -7.591548 4.282371 -0.281527 0.000016 -0.000019 0.000052
14 H -4.141973 6.860902 -0.158434 -0.000006 -0.000012 0.000011
15 H 0.529364 7.032872 0.009440 -0.000000 -0.000018 0.000007
16 H 3.044645 3.139357 0.078430 -0.000003 0.000002 0.000024
17 H 0.960948 -5.704904 -0.038162 0.000008 0.000003 0.000054
18 H -3.714143 -5.843596 -0.209787 -0.000044 -0.000050 -0.000252
19 H -6.171072 -1.877905 -0.267218 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 139057.1 date: Wed Jan 9 21:12:41 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40879E-07
Largest S eigenvalue : 9.82508E-06
Time after variat. SCF: 139058.4
Time prior to 1st pass: 139058.4
Total DFT energy = -3034.885414828325
One electron energy = -6000.326877050476
Coulomb energy = 2219.503961840483
Exchange-Corr. energy = -156.899705912562
Nuclear repulsion energy = 902.837206294230
Numeric. integr. density = 110.000011621405
Total iterative time = 556.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000040 0.000063 -0.000086
2 C -4.274113 2.834315 -0.181573 -0.000065 -0.000036 0.000036
3 C -3.057908 5.124958 -0.128122 -0.000008 -0.000006 -0.000059
4 C -0.401004 5.214345 -0.033047 -0.000007 0.000033 0.000018
5 C 1.010801 3.044430 0.005426 0.000002 -0.000003 -0.000048
6 C -0.188702 0.652625 -0.048531 -0.000063 0.000023 0.000028
7 C 1.125313 -1.689989 -0.014922 0.000083 -0.000029 -0.000008
8 Br 4.747524 -1.745383 0.107281 0.000022 -0.000007 -0.000018
9 C -0.106376 -3.966486 -0.067611 -0.000057 -0.000000 -0.000029
10 C -2.765578 -4.034848 -0.159280 -0.000131 -0.000025 0.000004
11 C -4.133838 -1.836833 -0.197064 -0.003456 -0.000018 -0.000144
12 C -2.891502 0.527048 -0.143131 -0.000150 -0.000030 0.000047
13 H -7.591548 4.282371 -0.281527 0.000026 -0.000021 0.000052
14 H -4.141973 6.860902 -0.158434 -0.000004 -0.000011 0.000011
15 H 0.529364 7.032872 0.009440 0.000006 -0.000009 0.000008
16 H 3.044645 3.139357 0.078430 0.000021 0.000001 0.000025
17 H 0.960948 -5.704904 -0.038162 0.000015 -0.000010 0.000025
18 H -3.714143 -5.843596 -0.199787 0.000011 0.000016 0.000002
19 H -6.161072 -1.877905 -0.267218 0.003717 0.000069 0.000136
atom: 19 xyz: 1(-) wall time: 140164.2 date: Wed Jan 9 21:31:08 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40270E-07
Largest S eigenvalue : 9.82105E-06
Time after variat. SCF: 140165.4
Time prior to 1st pass: 140165.5
Total DFT energy = -3034.885415745120
One electron energy = -6000.210248833446
Coulomb energy = 2219.442578611790
Exchange-Corr. energy = -156.895977361110
Nuclear repulsion energy = 902.778231837646
Numeric. integr. density = 110.000010778738
Total iterative time = 545.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000024 -0.000005 -0.000088
2 C -4.274113 2.834315 -0.181573 0.000008 0.000007 0.000037
3 C -3.057908 5.124958 -0.128122 0.000015 0.000025 -0.000058
4 C -0.401004 5.214345 -0.033047 0.000016 -0.000005 0.000018
5 C 1.010801 3.044430 0.005426 -0.000009 -0.000015 -0.000048
6 C -0.188702 0.652625 -0.048531 0.000032 0.000030 0.000034
7 C 1.125313 -1.689989 -0.014922 0.000020 -0.000030 -0.000010
8 Br 4.747524 -1.745383 0.107281 -0.000038 -0.000011 -0.000021
9 C -0.106376 -3.966486 -0.067611 -0.000007 0.000016 -0.000022
10 C -2.765578 -4.034848 -0.159280 0.000138 -0.000013 0.000016
11 C -4.133838 -1.836833 -0.197064 0.003353 0.000102 0.000065
12 C -2.891502 0.527048 -0.143131 0.000127 -0.000024 0.000058
13 H -7.591548 4.282371 -0.281527 0.000004 -0.000017 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000008 -0.000011 0.000011
15 H 0.529364 7.032872 0.009440 -0.000006 -0.000025 0.000007
16 H 3.044645 3.139357 0.078430 -0.000027 0.000002 0.000024
17 H 0.960948 -5.704904 -0.038162 0.000001 0.000023 0.000025
18 H -3.714143 -5.843596 -0.199787 -0.000010 0.000015 -0.000002
19 H -6.181072 -1.877905 -0.267218 -0.003585 -0.000064 -0.000098
atom: 19 xyz: 2(+) wall time: 141249.6 date: Wed Jan 9 21:49:13 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40708E-07
Largest S eigenvalue : 9.81963E-06
Time after variat. SCF: 141250.9
Time prior to 1st pass: 141250.9
Total DFT energy = -3034.885431719887
One electron energy = -6000.283498041428
Coulomb energy = 2219.479737364085
Exchange-Corr. energy = -156.897804013841
Nuclear repulsion energy = 902.816132971297
Numeric. integr. density = 110.000011429058
Total iterative time = 558.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000033 0.000015 -0.000086
2 C -4.274113 2.834315 -0.181573 -0.000058 -0.000018 0.000036
3 C -3.057908 5.124958 -0.128122 0.000009 0.000011 -0.000058
4 C -0.401004 5.214345 -0.033047 -0.000002 0.000018 0.000018
5 C 1.010801 3.044430 0.005426 -0.000019 -0.000012 -0.000049
6 C -0.188702 0.652625 -0.048531 -0.000035 -0.000021 0.000030
7 C 1.125313 -1.689989 -0.014922 0.000054 -0.000041 -0.000009
8 Br 4.747524 -1.745383 0.107281 -0.000007 -0.000007 -0.000019
9 C -0.106376 -3.966486 -0.067611 -0.000009 -0.000035 -0.000025
10 C -2.765578 -4.034848 -0.159280 0.000277 0.000038 0.000020
11 C -4.133838 -1.836833 -0.197064 -0.000058 -0.000552 -0.000040
12 C -2.891502 0.527048 -0.143131 -0.000297 0.000019 0.000043
13 H -7.591548 4.282371 -0.281527 0.000021 -0.000018 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000006 -0.000010 0.000011
15 H 0.529364 7.032872 0.009440 0.000003 -0.000014 0.000008
16 H 3.044645 3.139357 0.078430 -0.000001 -0.000002 0.000025
17 H 0.960948 -5.704904 -0.038162 0.000021 0.000005 0.000025
18 H -3.714143 -5.843596 -0.199787 -0.000004 0.000025 0.000000
19 H -6.171072 -1.867905 -0.267218 0.000078 0.000597 0.000021
atom: 19 xyz: 2(-) wall time: 142337.5 date: Wed Jan 9 22:07:21 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40442E-07
Largest S eigenvalue : 9.82646E-06
Time after variat. SCF: 142338.7
Time prior to 1st pass: 142338.8
Total DFT energy = -3034.885432061117
One electron energy = -6000.253241178199
Coulomb energy = 2219.466571011963
Exchange-Corr. energy = -156.897851517317
Nuclear repulsion energy = 902.799089622436
Numeric. integr. density = 110.000010913933
Total iterative time = 538.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 -0.000018 0.000042 -0.000088
2 C -4.274113 2.834315 -0.181573 0.000001 -0.000011 0.000038
3 C -3.057908 5.124958 -0.128122 -0.000001 0.000009 -0.000059
4 C -0.401004 5.214345 -0.033047 0.000012 0.000009 0.000018
5 C 1.010801 3.044430 0.005426 0.000011 -0.000007 -0.000047
6 C -0.188702 0.652625 -0.048531 0.000005 0.000074 0.000032
7 C 1.125313 -1.689989 -0.014922 0.000050 -0.000019 -0.000009
8 Br 4.747524 -1.745383 0.107281 -0.000011 -0.000011 -0.000020
9 C -0.106376 -3.966486 -0.067611 -0.000057 0.000051 -0.000026
10 C -2.765578 -4.034848 -0.159280 -0.000271 -0.000075 0.000001
11 C -4.133838 -1.836833 -0.197064 0.000084 0.000640 -0.000034
12 C -2.891502 0.527048 -0.143131 0.000272 -0.000075 0.000062
13 H -7.591548 4.282371 -0.281527 0.000009 -0.000019 0.000051
14 H -4.141973 6.860902 -0.158434 -0.000007 -0.000012 0.000011
15 H 0.529364 7.032872 0.009440 -0.000002 -0.000020 0.000007
16 H 3.044645 3.139357 0.078430 -0.000006 0.000006 0.000024
17 H 0.960948 -5.704904 -0.038162 -0.000006 0.000008 0.000025
18 H -3.714143 -5.843596 -0.199787 0.000005 0.000005 0.000000
19 H -6.171072 -1.887905 -0.267218 -0.000070 -0.000595 0.000013
atom: 19 xyz: 3(+) wall time: 143395.7 date: Wed Jan 9 22:24:59 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40596E-07
Largest S eigenvalue : 9.82329E-06
Time after variat. SCF: 143397.0
Time prior to 1st pass: 143397.0
Total DFT energy = -3034.885433441185
One electron energy = -6000.270381363113
Coulomb energy = 2219.474209003268
Exchange-Corr. energy = -156.897889152012
Nuclear repulsion energy = 902.808628070672
Numeric. integr. density = 110.000011192786
Total iterative time = 536.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000014 0.000031 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000030 -0.000020 0.000012
3 C -3.057908 5.124958 -0.128122 0.000002 0.000007 -0.000059
4 C -0.401004 5.214345 -0.033047 0.000003 0.000017 0.000015
5 C 1.010801 3.044430 0.005426 -0.000003 -0.000010 -0.000047
6 C -0.188702 0.652625 -0.048531 -0.000026 0.000028 0.000077
7 C 1.125313 -1.689989 -0.014922 0.000056 -0.000030 -0.000017
8 Br 4.747524 -1.745383 0.107281 -0.000003 -0.000009 -0.000027
9 C -0.106376 -3.966486 -0.067611 -0.000040 0.000003 0.000057
10 C -2.765578 -4.034848 -0.159280 -0.000009 -0.000010 0.000051
11 C -4.133838 -1.836833 -0.197064 -0.000090 0.000042 -0.000408
12 C -2.891502 0.527048 -0.143131 -0.000027 -0.000033 0.000083
13 H -7.591548 4.282371 -0.281527 0.000016 -0.000019 0.000049
14 H -4.141973 6.860902 -0.158434 -0.000006 -0.000010 0.000014
15 H 0.529364 7.032872 0.009440 0.000001 -0.000015 0.000008
16 H 3.044645 3.139357 0.078430 0.000001 0.000002 0.000028
17 H 0.960948 -5.704904 -0.038162 0.000010 0.000004 0.000025
18 H -3.714143 -5.843596 -0.199787 0.000004 0.000016 -0.000049
19 H -6.171072 -1.877905 -0.257218 0.000129 0.000005 0.000275
atom: 19 xyz: 3(-) wall time: 144455.1 date: Wed Jan 9 22:42:38 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40567E-07
Largest S eigenvalue : 9.82300E-06
Time after variat. SCF: 144456.4
Time prior to 1st pass: 144456.4
Total DFT energy = -3034.885433786676
One electron energy = -6000.266253516514
Coulomb energy = 2219.472056269115
Exchange-Corr. energy = -156.897766123150
Nuclear repulsion energy = 902.806529583873
Numeric. integr. density = 110.000011164227
Total iterative time = 541.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -6.848405 2.624092 -0.275307 0.000006 0.000028 -0.000087
2 C -4.274113 2.834315 -0.181573 -0.000028 -0.000012 0.000061
3 C -3.057908 5.124958 -0.128122 0.000005 0.000010 -0.000058
4 C -0.401004 5.214345 -0.033047 0.000005 0.000013 0.000022
5 C 1.010801 3.044430 0.005426 -0.000005 -0.000010 -0.000049
6 C -0.188702 0.652625 -0.048531 -0.000009 0.000027 -0.000015
7 C 1.125313 -1.689989 -0.014922 0.000050 -0.000031 -0.000001
8 Br 4.747524 -1.745383 0.107281 -0.000012 -0.000009 -0.000012
9 C -0.106376 -3.966486 -0.067611 -0.000027 0.000011 -0.000108
10 C -2.765578 -4.034848 -0.159280 0.000014 -0.000026 -0.000030
11 C -4.133838 -1.836833 -0.197064 0.000118 0.000047 0.000335
12 C -2.891502 0.527048 -0.143131 -0.000001 -0.000022 0.000022
13 H -7.591548 4.282371 -0.281527 0.000014 -0.000019 0.000053
14 H -4.141973 6.860902 -0.158434 -0.000006 -0.000011 0.000008
15 H 0.529364 7.032872 0.009440 -0.000000 -0.000018 0.000007
16 H 3.044645 3.139357 0.078430 -0.000005 0.000002 0.000021
17 H 0.960948 -5.704904 -0.038162 0.000006 0.000009 0.000025
18 H -3.714143 -5.843596 -0.199787 -0.000002 0.000015 0.000049
19 H -6.171072 -1.877905 -0.277218 -0.000120 -0.000003 -0.000243
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4745 -0.1470 0.0140 -0.2785 -0.0456 -0.0087 -0.0517 -0.0104
2 -0.1470 0.5640 0.0008 0.0048 -0.1120 -0.0002 -0.0474 0.0010
3 0.0140 0.0008 0.0267 -0.0082 -0.0022 -0.0418 -0.0024 -0.0004
4 -0.2785 0.0048 -0.0082 0.6572 0.0359 0.0191 -0.1623 -0.1157
5 -0.0456 -0.1120 -0.0022 0.0359 0.7103 0.0043 -0.0426 -0.3221
6 -0.0087 -0.0002 -0.0418 0.0191 0.0043 0.1569 -0.0037 -0.0053
7 -0.0517 -0.0474 -0.0024 -0.1623 -0.0426 -0.0037 0.6778 -0.0143
8 -0.0104 0.0010 -0.0004 -0.1157 -0.3221 -0.0053 -0.0143 0.7315
9 -0.0032 -0.0021 0.0099 -0.0035 -0.0023 -0.0640 0.0205 0.0028
10 0.0070 0.0044 -0.0001 -0.0337 -0.0836 -0.0016 -0.3000 0.0240
11 0.0028 -0.0054 0.0000 -0.0362 0.0284 -0.0012 -0.0369 -0.1276
12 0.0005 0.0001 0.0085 -0.0026 -0.0039 0.0017 -0.0091 0.0005
13 -0.0029 -0.0003 -0.0001 0.0010 0.0048 0.0001 -0.0421 0.0242
14 0.0005 0.0052 0.0000 -0.0001 -0.0602 -0.0003 0.0648 0.0315
15 0.0001 0.0000 -0.0013 0.0000 -0.0001 -0.0018 -0.0019 0.0009
16 0.0012 -0.0027 -0.0001 -0.0222 0.0426 -0.0006 -0.0222 -0.0145
17 0.0009 -0.0096 -0.0000 0.0277 0.0447 0.0012 -0.0359 -0.0201
18 -0.0007 -0.0004 0.0036 -0.0017 0.0028 0.0014 -0.0006 0.0005
19 0.0030 0.0014 0.0001 -0.0050 0.0006 -0.0004 -0.0015 -0.0035
20 -0.0016 0.0020 -0.0000 0.0009 -0.0164 -0.0001 0.0177 0.0087
21 0.0002 0.0001 0.0001 -0.0001 -0.0001 0.0053 0.0002 -0.0004
22 -0.0003 0.0010 -0.0000 -0.0009 -0.0025 -0.0000 0.0006 0.0005
23 0.0004 -0.0004 0.0000 -0.0002 0.0004 -0.0000 -0.0010 0.0000
24 0.0002 0.0001 0.0001 -0.0001 0.0000 -0.0000 0.0001 -0.0001
25 0.0007 -0.0013 0.0000 -0.0039 0.0179 -0.0000 -0.0146 -0.0069
26 0.0003 -0.0012 0.0000 -0.0016 0.0101 -0.0000 -0.0087 -0.0052
27 0.0001 0.0000 -0.0005 0.0000 0.0005 -0.0008 -0.0005 -0.0005
28 -0.0025 0.0021 -0.0001 -0.0013 -0.0243 -0.0004 0.0156 0.0121
29 0.0065 0.0007 0.0002 -0.0123 0.0065 -0.0004 -0.0081 -0.0060
30 -0.0001 0.0000 -0.0000 -0.0005 -0.0007 0.0056 0.0005 0.0006
31 -0.0010 0.0004 0.0000 0.0212 0.0085 0.0006 -0.0044 0.0042
32 -0.0040 0.0014 -0.0002 0.0049 -0.0682 -0.0001 0.0214 0.0042
33 -0.0001 0.0000 -0.0019 0.0009 -0.0004 0.0045 -0.0003 0.0001
34 -0.0395 0.0432 -0.0014 -0.1510 0.0493 -0.0026 0.0364 0.0057
35 0.0180 0.0040 0.0007 0.0729 -0.2109 0.0019 -0.0235 -0.0566
36 -0.0028 0.0013 0.0055 -0.0018 0.0011 -0.0708 0.0012 0.0006
37 -0.1091 0.1383 -0.0020 -0.0298 0.0446 -0.0005 0.0030 0.0007
38 0.1866 -0.4432 0.0013 0.0032 0.0049 0.0002 -0.0043 0.0036
39 -0.0007 -0.0003 -0.0040 -0.0021 0.0016 -0.0024 0.0001 -0.0002
40 0.0028 -0.0004 0.0003 0.0089 -0.0110 0.0001 -0.1315 0.1195
41 0.0015 0.0026 0.0001 0.0177 -0.0227 0.0005 0.1170 -0.2552
42 -0.0000 0.0000 -0.0047 0.0008 0.0001 0.0044 -0.0029 0.0032
43 -0.0006 -0.0015 -0.0000 -0.0063 -0.0004 -0.0004 -0.0109 -0.0291
44 0.0020 0.0003 0.0001 -0.0021 -0.0019 -0.0001 -0.0006 0.0020
45 0.0001 -0.0000 0.0001 -0.0006 -0.0004 0.0052 -0.0011 -0.0011
46 0.0035 0.0009 0.0002 -0.0016 -0.0000 -0.0000 0.0002 0.0006
47 0.0003 0.0005 0.0000 0.0001 -0.0008 0.0000 0.0024 -0.0040
48 0.0005 0.0002 -0.0009 -0.0003 0.0000 -0.0006 -0.0003 -0.0002
49 -0.0001 0.0002 -0.0000 0.0016 0.0005 0.0001 0.0004 -0.0013
50 0.0001 -0.0003 0.0000 -0.0026 -0.0001 -0.0001 -0.0012 0.0020
51 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0006 0.0001 -0.0001
52 -0.0003 -0.0001 -0.0000 -0.0005 0.0002 -0.0000 -0.0005 0.0016
53 0.0002 -0.0002 0.0000 -0.0038 -0.0008 -0.0001 -0.0010 0.0015
54 -0.0001 -0.0001 0.0003 -0.0001 -0.0000 0.0003 -0.0001 0.0002
55 0.0032 0.0034 0.0001 -0.0037 -0.0022 -0.0000 -0.0011 -0.0015
56 0.0025 -0.0013 0.0001 -0.0030 -0.0003 -0.0001 0.0005 0.0001
57 0.0004 0.0001 -0.0000 -0.0001 -0.0004 -0.0024 -0.0002 -0.0001
9 10 11 12 13 14 15 16
1 -0.0032 0.0070 0.0028 0.0005 -0.0029 0.0005 0.0001 0.0012
2 -0.0021 0.0044 -0.0054 0.0001 -0.0003 0.0052 0.0000 -0.0027
3 0.0099 -0.0001 0.0000 0.0085 -0.0001 0.0000 -0.0013 -0.0001
4 -0.0035 -0.0337 -0.0362 -0.0026 0.0010 -0.0001 0.0000 -0.0222
5 -0.0023 -0.0836 0.0284 -0.0039 0.0048 -0.0602 -0.0001 0.0426
6 -0.0640 -0.0016 -0.0012 0.0017 0.0001 -0.0003 -0.0018 -0.0006
7 0.0205 -0.3000 -0.0369 -0.0091 -0.0421 0.0648 -0.0019 -0.0222
8 0.0028 0.0240 -0.1276 0.0005 0.0242 0.0315 0.0009 -0.0145
9 0.1173 -0.0086 -0.0016 -0.0563 -0.0017 0.0024 0.0082 -0.0007
10 -0.0086 0.6604 0.0014 0.0194 -0.2014 0.0860 -0.0046 0.0388
11 -0.0016 0.0014 0.7520 0.0031 0.1444 -0.3057 0.0040 -0.0014
12 -0.0563 0.0194 0.0031 0.1333 -0.0042 0.0017 -0.0606 0.0012
13 -0.0017 -0.2014 0.1444 -0.0042 0.7489 -0.0481 0.0221 -0.1609
14 0.0024 0.0860 -0.3057 0.0017 -0.0481 0.6592 0.0011 -0.0624
15 0.0082 -0.0046 0.0040 -0.0606 0.0221 0.0011 0.1270 -0.0037
16 -0.0007 0.0388 -0.0014 0.0012 -0.1609 -0.0624 -0.0037 0.5962
17 -0.0014 0.0340 -0.0646 0.0009 -0.0880 -0.2202 -0.0039 0.0126
18 -0.0044 0.0023 -0.0011 0.0058 -0.0035 -0.0030 -0.0642 0.0167
19 -0.0000 -0.0030 -0.0067 -0.0003 0.0178 0.0031 0.0005 -0.1428
20 0.0007 -0.0263 0.0120 -0.0009 0.0125 -0.0670 0.0001 0.0602
21 -0.0009 -0.0006 -0.0004 0.0052 0.0005 0.0001 0.0025 -0.0026
22 0.0000 -0.0010 0.0015 -0.0000 -0.0001 -0.0028 0.0000 -0.0303
23 -0.0000 0.0024 0.0006 0.0001 0.0033 -0.0045 0.0001 0.0187
24 -0.0002 -0.0004 0.0002 0.0002 0.0002 0.0004 -0.0008 -0.0019
25 -0.0006 0.0162 -0.0087 0.0005 -0.0019 0.0221 -0.0001 0.0409
26 -0.0003 0.0113 -0.0071 0.0004 0.0050 0.0137 0.0002 0.0063
27 0.0005 0.0007 -0.0006 0.0001 -0.0005 0.0004 0.0050 0.0016
28 0.0006 -0.0151 0.0089 -0.0005 0.0000 -0.0169 -0.0000 -0.0220
29 -0.0003 0.0040 -0.0008 0.0001 0.0022 0.0067 0.0001 0.0099
30 -0.0001 -0.0006 0.0005 0.0006 0.0002 -0.0005 -0.0011 -0.0004
31 -0.0003 -0.0010 0.0028 0.0000 -0.0045 0.0012 -0.0003 -0.0236
32 0.0008 -0.0155 0.0038 -0.0005 -0.0020 -0.0139 -0.0002 -0.0500
33 0.0046 -0.0001 0.0002 -0.0009 -0.0003 -0.0001 0.0048 -0.0018
34 0.0010 -0.0240 0.0155 -0.0007 -0.0196 -0.0433 -0.0011 -0.2408
35 -0.0011 0.0266 -0.0134 0.0009 -0.0312 0.0275 -0.0010 -0.0025
36 0.0075 0.0005 -0.0006 -0.0029 -0.0020 -0.0028 0.0063 -0.0050
37 0.0001 -0.0014 0.0021 -0.0000 0.0018 -0.0008 0.0001 -0.0015
38 -0.0001 0.0002 -0.0036 0.0000 -0.0025 0.0012 -0.0001 0.0015
39 -0.0008 -0.0003 0.0003 -0.0009 0.0002 -0.0001 0.0001 -0.0004
40 -0.0030 -0.0124 0.0289 -0.0003 -0.0060 0.0001 -0.0004 0.0001
41 0.0031 -0.0002 0.0047 0.0000 -0.0001 -0.0016 -0.0000 -0.0010
42 -0.0310 -0.0010 0.0011 0.0012 -0.0004 0.0002 0.0052 0.0001
43 -0.0006 -0.1164 -0.1121 -0.0034 0.0121 0.0144 0.0004 -0.0015
44 -0.0000 -0.1093 -0.2775 -0.0051 -0.0137 -0.0225 -0.0006 0.0033
45 0.0027 -0.0032 -0.0052 -0.0367 0.0005 -0.0003 0.0041 -0.0004
46 -0.0003 -0.0148 -0.0001 -0.0006 -0.3396 -0.0139 -0.0110 -0.0137
47 0.0000 0.0272 0.0057 0.0010 -0.0156 -0.0584 -0.0007 -0.0279
48 0.0078 -0.0012 0.0008 0.0029 -0.0109 -0.0006 -0.0333 -0.0011
49 0.0000 -0.0001 -0.0016 0.0000 -0.0004 -0.0003 -0.0000 -0.0017
50 -0.0000 0.0006 0.0011 0.0000 0.0026 -0.0010 0.0001 -0.0023
51 0.0001 0.0000 -0.0001 -0.0008 -0.0001 -0.0000 0.0004 -0.0003
52 0.0000 0.0000 0.0010 0.0000 0.0012 -0.0005 0.0001 -0.0000
53 -0.0000 0.0006 0.0018 0.0000 0.0019 -0.0001 0.0001 0.0006
54 -0.0007 0.0000 0.0002 0.0001 0.0002 -0.0000 -0.0006 0.0001
55 -0.0001 -0.0012 0.0019 -0.0000 0.0005 0.0006 0.0000 -0.0047
56 0.0000 -0.0007 0.0004 -0.0000 -0.0015 -0.0002 -0.0001 -0.0020
57 -0.0001 -0.0001 0.0002 -0.0004 0.0001 0.0000 0.0001 -0.0008
17 18 19 20 21 22 23 24
1 0.0009 -0.0007 0.0030 -0.0016 0.0002 -0.0003 0.0004 0.0002
2 -0.0096 -0.0004 0.0014 0.0020 0.0001 0.0010 -0.0004 0.0001
3 -0.0000 0.0036 0.0001 -0.0000 0.0001 -0.0000 0.0000 0.0001
4 0.0277 -0.0017 -0.0050 0.0009 -0.0001 -0.0009 -0.0002 -0.0001
5 0.0447 0.0028 0.0006 -0.0164 -0.0001 -0.0025 0.0004 0.0000
6 0.0012 0.0014 -0.0004 -0.0001 0.0053 -0.0000 -0.0000 -0.0000
7 -0.0359 -0.0006 -0.0015 0.0177 0.0002 0.0006 -0.0010 0.0001
8 -0.0201 0.0005 -0.0035 0.0087 -0.0004 0.0005 0.0000 -0.0001
9 -0.0014 -0.0044 -0.0000 0.0007 -0.0009 0.0000 -0.0000 -0.0002
10 0.0340 0.0023 -0.0030 -0.0263 -0.0006 -0.0010 0.0024 -0.0004
11 -0.0646 -0.0011 -0.0067 0.0120 -0.0004 0.0015 0.0006 0.0002
12 0.0009 0.0058 -0.0003 -0.0009 0.0052 -0.0000 0.0001 0.0002
13 -0.0880 -0.0035 0.0178 0.0125 0.0005 -0.0001 0.0033 0.0002
14 -0.2202 -0.0030 0.0031 -0.0670 0.0001 -0.0028 -0.0045 0.0004
15 -0.0039 -0.0642 0.0005 0.0001 0.0025 0.0000 0.0001 -0.0008
16 0.0126 0.0167 -0.1428 0.0602 -0.0026 -0.0303 0.0187 -0.0019
17 0.6665 0.0029 0.0780 -0.2092 0.0023 0.0005 -0.0004 0.0012
18 0.0029 0.1584 -0.0024 0.0013 -0.0626 -0.0011 0.0006 0.0022
19 0.0780 -0.0024 0.4539 0.0468 0.0122 -0.1142 -0.0010 -0.0024
20 -0.2092 0.0013 0.0468 0.6362 0.0044 0.0015 -0.0326 -0.0002
21 0.0023 -0.0626 0.0122 0.0044 0.1132 -0.0032 -0.0001 -0.0185
22 0.0005 -0.0011 -0.1142 0.0015 -0.0032 0.1817 -0.0018 0.0063
23 -0.0004 0.0006 -0.0010 -0.0326 -0.0001 -0.0018 0.0378 0.0001
24 0.0012 0.0022 -0.0024 -0.0002 -0.0185 0.0063 0.0001 0.0092
25 -0.0252 0.0011 -0.1547 -0.0722 -0.0036 -0.0391 -0.0232 -0.0016
26 -0.0580 -0.0001 -0.1259 -0.3196 -0.0055 -0.0018 0.0018 -0.0001
27 -0.0018 0.0058 -0.0042 -0.0031 -0.0590 -0.0023 -0.0009 0.0037
28 0.0302 -0.0005 -0.0360 -0.0833 -0.0019 0.0025 0.0014 -0.0001
29 -0.0109 0.0003 -0.0227 0.0247 -0.0007 -0.0001 -0.0019 -0.0000
30 0.0008 -0.0039 -0.0024 -0.0040 0.0075 0.0001 0.0002 0.0050
31 -0.0312 -0.0011 0.0005 0.0026 0.0001 0.0005 0.0001 0.0000
32 0.0312 -0.0016 -0.0024 -0.0488 -0.0003 -0.0005 -0.0002 -0.0000
33 -0.0010 0.0046 0.0001 -0.0002 -0.0025 0.0002 0.0000 -0.0008
34 -0.0095 -0.0061 -0.0259 0.0458 -0.0009 0.0023 -0.0005 -0.0000
35 -0.1422 -0.0005 0.0243 0.0335 0.0010 0.0040 -0.0032 0.0001
36 -0.0010 -0.0682 -0.0026 0.0032 0.0046 -0.0007 -0.0003 0.0032
37 0.0019 -0.0001 0.0005 -0.0016 0.0000 0.0008 0.0003 0.0000
38 0.0010 0.0001 -0.0006 0.0018 -0.0000 -0.0008 -0.0004 -0.0000
39 0.0001 0.0011 0.0002 -0.0001 -0.0002 0.0001 0.0000 0.0000
40 0.0003 0.0000 0.0017 0.0003 0.0001 0.0003 0.0001 0.0000
41 -0.0022 -0.0000 -0.0028 0.0003 -0.0001 -0.0003 -0.0001 -0.0000
42 0.0001 -0.0007 0.0002 0.0000 -0.0005 0.0001 0.0000 -0.0001
43 0.0021 -0.0003 -0.0011 0.0003 -0.0000 -0.0005 -0.0001 -0.0000
44 -0.0054 0.0000 -0.0045 -0.0006 -0.0002 -0.0004 -0.0001 -0.0000
45 -0.0002 0.0085 -0.0003 0.0000 0.0002 -0.0001 -0.0000 0.0002
46 -0.0001 -0.0006 0.0003 -0.0026 0.0001 0.0018 0.0040 0.0001
47 0.0036 -0.0010 -0.0011 0.0003 -0.0000 0.0026 -0.0019 0.0001
48 -0.0004 0.0019 0.0002 -0.0005 -0.0020 0.0003 0.0002 -0.0001
49 -0.0018 -0.0003 0.0095 -0.0124 0.0002 0.0005 -0.0018 0.0001
50 -0.0053 -0.0001 0.0147 -0.0232 0.0004 -0.0001 0.0013 0.0000
51 -0.0000 0.0071 0.0005 -0.0001 0.0030 0.0000 -0.0001 -0.0028
52 0.0002 0.0000 -0.0047 -0.0013 -0.0003 -0.0010 -0.0004 -0.0000
53 -0.0007 0.0000 -0.0005 -0.0023 -0.0001 0.0012 0.0005 0.0000
54 -0.0001 -0.0008 -0.0004 -0.0004 0.0052 0.0000 0.0000 0.0001
55 -0.0004 -0.0003 0.0032 0.0000 0.0001 0.0030 0.0002 0.0001
56 -0.0047 -0.0001 0.0002 -0.0011 0.0000 0.0002 0.0002 0.0000
57 0.0000 0.0046 0.0003 0.0000 -0.0008 0.0004 0.0000 -0.0007
25 26 27 28 29 30 31 32
1 0.0007 0.0003 0.0001 -0.0025 0.0065 -0.0001 -0.0010 -0.0040
2 -0.0013 -0.0012 0.0000 0.0021 0.0007 0.0000 0.0004 0.0014
3 0.0000 0.0000 -0.0005 -0.0001 0.0002 -0.0000 0.0000 -0.0002
4 -0.0039 -0.0016 0.0000 -0.0013 -0.0123 -0.0005 0.0212 0.0049
5 0.0179 0.0101 0.0005 -0.0243 0.0065 -0.0007 0.0085 -0.0682
6 -0.0000 -0.0000 -0.0008 -0.0004 -0.0004 0.0056 0.0006 -0.0001
7 -0.0146 -0.0087 -0.0005 0.0156 -0.0081 0.0005 -0.0044 0.0214
8 -0.0069 -0.0052 -0.0005 0.0121 -0.0060 0.0006 0.0042 0.0042
9 -0.0006 -0.0003 0.0005 0.0006 -0.0003 -0.0001 -0.0003 0.0008
10 0.0162 0.0113 0.0007 -0.0151 0.0040 -0.0006 -0.0010 -0.0155
11 -0.0087 -0.0071 -0.0006 0.0089 -0.0008 0.0005 0.0028 0.0038
12 0.0005 0.0004 0.0001 -0.0005 0.0001 0.0006 0.0000 -0.0005
13 -0.0019 0.0050 -0.0005 0.0000 0.0022 0.0002 -0.0045 -0.0020
14 0.0221 0.0137 0.0004 -0.0169 0.0067 -0.0005 0.0012 -0.0139
15 -0.0001 0.0002 0.0050 -0.0000 0.0001 -0.0011 -0.0003 -0.0002
16 0.0409 0.0063 0.0016 -0.0220 0.0099 -0.0004 -0.0236 -0.0500
17 -0.0252 -0.0580 -0.0018 0.0302 -0.0109 0.0008 -0.0312 0.0312
18 0.0011 -0.0001 0.0058 -0.0005 0.0003 -0.0039 -0.0011 -0.0016
19 -0.1547 -0.1259 -0.0042 -0.0360 -0.0227 -0.0024 0.0005 -0.0024
20 -0.0722 -0.3196 -0.0031 -0.0833 0.0247 -0.0040 0.0026 -0.0488
21 -0.0036 -0.0055 -0.0590 -0.0019 -0.0007 0.0075 0.0001 -0.0003
22 -0.0391 -0.0018 -0.0023 0.0025 -0.0001 0.0001 0.0005 -0.0005
23 -0.0232 0.0018 -0.0009 0.0014 -0.0019 0.0002 0.0001 -0.0002
24 -0.0016 -0.0001 0.0037 -0.0001 -0.0000 0.0050 0.0000 -0.0000
25 0.6514 -0.0281 0.0186 -0.2911 -0.0415 -0.0082 -0.0403 0.0715
26 -0.0281 0.7446 0.0023 0.0312 -0.1327 0.0009 0.0246 0.0348
27 0.0186 0.0023 0.1302 -0.0078 -0.0017 -0.0606 -0.0015 0.0026
28 -0.2911 0.0312 -0.0078 0.6538 0.0052 0.0187 -0.1989 0.0795
29 -0.0415 -0.1327 -0.0017 0.0052 0.7535 0.0027 0.1428 -0.3087
30 -0.0082 0.0009 -0.0606 0.0187 0.0027 0.1305 -0.0041 0.0017
31 -0.0403 0.0246 -0.0015 -0.1989 0.1428 -0.0041 0.7467 -0.0496
32 0.0715 0.0348 0.0026 0.0795 -0.3087 0.0017 -0.0496 0.6763
33 -0.0018 0.0009 0.0072 -0.0044 0.0041 -0.0611 0.0212 0.0007
34 -0.0236 -0.0150 -0.0007 0.0402 -0.0026 0.0011 -0.1659 -0.0625
35 -0.0335 -0.0184 -0.0012 0.0337 -0.0673 0.0008 -0.0891 -0.2246
36 0.0001 0.0008 -0.0050 0.0020 -0.0011 0.0070 -0.0038 -0.0028
37 -0.0007 -0.0014 -0.0000 -0.0009 0.0011 -0.0000 -0.0004 -0.0012
38 0.0016 0.0011 0.0001 0.0007 -0.0010 0.0000 0.0000 -0.0002
39 -0.0001 -0.0002 0.0001 -0.0002 0.0001 0.0001 -0.0001 0.0002
40 -0.0002 -0.0012 -0.0000 -0.0000 -0.0014 0.0000 -0.0004 -0.0005
41 -0.0003 0.0018 -0.0000 0.0003 0.0010 0.0000 0.0027 -0.0005
42 -0.0000 -0.0002 0.0001 -0.0000 -0.0001 -0.0008 -0.0001 -0.0000
43 0.0000 0.0018 0.0000 0.0001 0.0010 0.0000 0.0011 -0.0005
44 -0.0001 0.0019 0.0000 0.0007 0.0019 0.0000 0.0018 -0.0002
45 -0.0000 0.0002 -0.0007 0.0001 0.0002 0.0001 0.0002 -0.0001
46 -0.0027 -0.0028 -0.0001 -0.0006 0.0016 -0.0000 0.0003 0.0005
47 -0.0002 -0.0008 -0.0000 -0.0005 0.0002 -0.0000 -0.0015 0.0001
48 -0.0003 -0.0002 -0.0002 -0.0000 0.0002 -0.0003 0.0000 -0.0000
49 -0.1328 0.1275 -0.0028 -0.0120 0.0275 -0.0004 -0.0061 0.0010
50 0.1225 -0.2619 0.0033 0.0000 0.0051 0.0000 0.0001 -0.0021
51 -0.0026 0.0035 -0.0367 -0.0009 0.0009 0.0033 -0.0005 0.0002
52 -0.0117 -0.0292 -0.0006 -0.1184 -0.1138 -0.0033 0.0124 0.0141
53 -0.0002 0.0022 -0.0000 -0.1114 -0.2753 -0.0049 -0.0140 -0.0225
54 -0.0010 -0.0011 0.0026 -0.0032 -0.0050 -0.0359 0.0005 -0.0002
55 -0.0025 -0.0008 -0.0004 -0.0134 -0.0006 -0.0006 -0.3405 -0.0060
56 0.0024 -0.0043 0.0000 0.0274 0.0056 0.0010 -0.0071 -0.0596
57 -0.0006 -0.0004 0.0083 -0.0011 0.0008 0.0041 -0.0104 -0.0002
33 34 35 36 37 38 39 40
1 -0.0001 -0.0395 0.0180 -0.0028 -0.1091 0.1866 -0.0007 0.0028
2 0.0000 0.0432 0.0040 0.0013 0.1383 -0.4432 -0.0003 -0.0004
3 -0.0019 -0.0014 0.0007 0.0055 -0.0020 0.0013 -0.0040 0.0003
4 0.0009 -0.1510 0.0729 -0.0018 -0.0298 0.0032 -0.0021 0.0089
5 -0.0004 0.0493 -0.2109 0.0011 0.0446 0.0049 0.0016 -0.0110
6 0.0045 -0.0026 0.0019 -0.0708 -0.0005 0.0002 -0.0024 0.0001
7 -0.0003 0.0364 -0.0235 0.0012 0.0030 -0.0043 0.0001 -0.1315
8 0.0001 0.0057 -0.0566 0.0006 0.0007 0.0036 -0.0002 0.1195
9 0.0046 0.0010 -0.0011 0.0075 0.0001 -0.0001 -0.0008 -0.0030
10 -0.0001 -0.0240 0.0266 0.0005 -0.0014 0.0002 -0.0003 -0.0124
11 0.0002 0.0155 -0.0134 -0.0006 0.0021 -0.0036 0.0003 0.0289
12 -0.0009 -0.0007 0.0009 -0.0029 -0.0000 0.0000 -0.0009 -0.0003
13 -0.0003 -0.0196 -0.0312 -0.0020 0.0018 -0.0025 0.0002 -0.0060
14 -0.0001 -0.0433 0.0275 -0.0028 -0.0008 0.0012 -0.0001 0.0001
15 0.0048 -0.0011 -0.0010 0.0063 0.0001 -0.0001 0.0001 -0.0004
16 -0.0018 -0.2408 -0.0025 -0.0050 -0.0015 0.0015 -0.0004 0.0001
17 -0.0010 -0.0095 -0.1422 -0.0010 0.0019 0.0010 0.0001 0.0003
18 0.0046 -0.0061 -0.0005 -0.0682 -0.0001 0.0001 0.0011 0.0000
19 0.0001 -0.0259 0.0243 -0.0026 0.0005 -0.0006 0.0002 0.0017
20 -0.0002 0.0458 0.0335 0.0032 -0.0016 0.0018 -0.0001 0.0003
21 -0.0025 -0.0009 0.0010 0.0046 0.0000 -0.0000 -0.0002 0.0001
22 0.0002 0.0023 0.0040 -0.0007 0.0008 -0.0008 0.0001 0.0003
23 0.0000 -0.0005 -0.0032 -0.0003 0.0003 -0.0004 0.0000 0.0001
24 -0.0008 -0.0000 0.0001 0.0032 0.0000 -0.0000 0.0000 0.0000
25 -0.0018 -0.0236 -0.0335 0.0001 -0.0007 0.0016 -0.0001 -0.0002
26 0.0009 -0.0150 -0.0184 0.0008 -0.0014 0.0011 -0.0002 -0.0012
27 0.0072 -0.0007 -0.0012 -0.0050 -0.0000 0.0001 0.0001 -0.0000
28 -0.0044 0.0402 0.0337 0.0020 -0.0009 0.0007 -0.0002 -0.0000
29 0.0041 -0.0026 -0.0673 -0.0011 0.0011 -0.0010 0.0001 -0.0014
30 -0.0611 0.0011 0.0008 0.0070 -0.0000 0.0000 0.0001 0.0000
31 0.0212 -0.1659 -0.0891 -0.0038 -0.0004 0.0000 -0.0001 -0.0004
32 0.0007 -0.0625 -0.2246 -0.0028 -0.0012 -0.0002 0.0002 -0.0005
33 0.1347 -0.0038 -0.0038 -0.0647 -0.0000 0.0000 -0.0002 -0.0000
34 -0.0038 0.6310 0.0043 0.0181 -0.0095 0.0021 -0.0008 -0.0016
35 -0.0038 0.0043 0.6768 0.0025 -0.0030 0.0023 0.0001 -0.0021
36 -0.0647 0.0181 0.0025 0.1551 -0.0004 0.0001 0.0023 -0.0003
37 -0.0000 -0.0095 -0.0030 -0.0004 0.1420 -0.1825 0.0028 -0.0002
38 0.0000 0.0021 0.0023 0.0001 -0.1825 0.4386 -0.0013 0.0005
39 -0.0002 -0.0008 0.0001 0.0023 0.0028 -0.0013 0.0045 -0.0000
40 -0.0000 -0.0016 -0.0021 -0.0003 -0.0002 0.0005 -0.0000 0.1392
41 0.0001 -0.0032 -0.0042 -0.0002 -0.0016 -0.0006 -0.0000 -0.1316
42 0.0001 -0.0004 -0.0001 0.0066 -0.0000 -0.0001 0.0006 0.0037
43 0.0001 0.0004 0.0003 0.0000 0.0004 -0.0001 0.0000 0.0006
44 0.0001 0.0013 -0.0006 0.0000 0.0003 0.0001 0.0000 -0.0013
45 -0.0005 0.0002 -0.0001 -0.0009 0.0000 0.0000 0.0000 0.0000
46 0.0000 -0.0048 -0.0013 -0.0003 0.0012 -0.0010 0.0000 0.0003
47 -0.0001 -0.0021 -0.0049 -0.0001 -0.0000 -0.0002 -0.0000 0.0015
48 0.0003 -0.0008 -0.0000 0.0039 0.0002 -0.0002 0.0001 0.0001
49 -0.0004 0.0002 0.0001 0.0000 0.0001 -0.0001 0.0000 0.0004
50 -0.0000 -0.0004 -0.0014 -0.0000 -0.0002 0.0003 -0.0000 -0.0006
51 0.0055 0.0001 0.0001 -0.0008 0.0000 -0.0000 -0.0000 0.0000
52 0.0004 -0.0016 0.0023 -0.0003 -0.0001 0.0001 -0.0000 -0.0002
53 -0.0006 0.0031 -0.0048 0.0000 -0.0001 0.0002 -0.0000 -0.0006
54 0.0036 -0.0004 -0.0001 0.0084 -0.0000 0.0001 -0.0001 -0.0001
55 -0.0105 -0.0139 -0.0003 -0.0006 0.0011 -0.0002 0.0000 0.0002
56 -0.0003 -0.0284 0.0047 -0.0010 0.0006 0.0001 0.0000 0.0000
57 -0.0372 -0.0013 -0.0005 0.0031 0.0001 0.0000 -0.0002 -0.0000
41 42 43 44 45 46 47 48
1 0.0015 -0.0000 -0.0006 0.0020 0.0001 0.0035 0.0003 0.0005
2 0.0026 0.0000 -0.0015 0.0003 -0.0000 0.0009 0.0005 0.0002
3 0.0001 -0.0047 -0.0000 0.0001 0.0001 0.0002 0.0000 -0.0009
4 0.0177 0.0008 -0.0063 -0.0021 -0.0006 -0.0016 0.0001 -0.0003
5 -0.0227 0.0001 -0.0004 -0.0019 -0.0004 -0.0000 -0.0008 0.0000
6 0.0005 0.0044 -0.0004 -0.0001 0.0052 -0.0000 0.0000 -0.0006
7 0.1170 -0.0029 -0.0109 -0.0006 -0.0011 0.0002 0.0024 -0.0003
8 -0.2552 0.0032 -0.0291 0.0020 -0.0011 0.0006 -0.0040 -0.0002
9 0.0031 -0.0310 -0.0006 -0.0000 0.0027 -0.0003 0.0000 0.0078
10 -0.0002 -0.0010 -0.1164 -0.1093 -0.0032 -0.0148 0.0272 -0.0012
11 0.0047 0.0011 -0.1121 -0.2775 -0.0052 -0.0001 0.0057 0.0008
12 0.0000 0.0012 -0.0034 -0.0051 -0.0367 -0.0006 0.0010 0.0029
13 -0.0001 -0.0004 0.0121 -0.0137 0.0005 -0.3396 -0.0156 -0.0109
14 -0.0016 0.0002 0.0144 -0.0225 -0.0003 -0.0139 -0.0584 -0.0006
15 -0.0000 0.0052 0.0004 -0.0006 0.0041 -0.0110 -0.0007 -0.0333
16 -0.0010 0.0001 -0.0015 0.0033 -0.0004 -0.0137 -0.0279 -0.0011
17 -0.0022 0.0001 0.0021 -0.0054 -0.0002 -0.0001 0.0036 -0.0004
18 -0.0000 -0.0007 -0.0003 0.0000 0.0085 -0.0006 -0.0010 0.0019
19 -0.0028 0.0002 -0.0011 -0.0045 -0.0003 0.0003 -0.0011 0.0002
20 0.0003 0.0000 0.0003 -0.0006 0.0000 -0.0026 0.0003 -0.0005
21 -0.0001 -0.0005 -0.0000 -0.0002 0.0002 0.0001 -0.0000 -0.0020
22 -0.0003 0.0001 -0.0005 -0.0004 -0.0001 0.0018 0.0026 0.0003
23 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 0.0040 -0.0019 0.0002
24 -0.0000 -0.0001 -0.0000 -0.0000 0.0002 0.0001 0.0001 -0.0001
25 -0.0003 -0.0000 0.0000 -0.0001 -0.0000 -0.0027 -0.0002 -0.0003
26 0.0018 -0.0002 0.0018 0.0019 0.0002 -0.0028 -0.0008 -0.0002
27 -0.0000 0.0001 0.0000 0.0000 -0.0007 -0.0001 -0.0000 -0.0002
28 0.0003 -0.0000 0.0001 0.0007 0.0001 -0.0006 -0.0005 -0.0000
29 0.0010 -0.0001 0.0010 0.0019 0.0002 0.0016 0.0002 0.0002
30 0.0000 -0.0008 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0003
31 0.0027 -0.0001 0.0011 0.0018 0.0002 0.0003 -0.0015 0.0000
32 -0.0005 -0.0000 -0.0005 -0.0002 -0.0001 0.0005 0.0001 -0.0000
33 0.0001 0.0001 0.0001 0.0001 -0.0005 0.0000 -0.0001 0.0003
34 -0.0032 -0.0004 0.0004 0.0013 0.0002 -0.0048 -0.0021 -0.0008
35 -0.0042 -0.0001 0.0003 -0.0006 -0.0001 -0.0013 -0.0049 -0.0000
36 -0.0002 0.0066 0.0000 0.0000 -0.0009 -0.0003 -0.0001 0.0039
37 -0.0016 -0.0000 0.0004 0.0003 0.0000 0.0012 -0.0000 0.0002
38 -0.0006 -0.0001 -0.0001 0.0001 0.0000 -0.0010 -0.0002 -0.0002
39 -0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001
40 -0.1316 0.0037 0.0006 -0.0013 0.0000 0.0003 0.0015 0.0001
41 0.2723 -0.0037 0.0014 0.0026 0.0003 -0.0013 -0.0003 -0.0002
42 -0.0037 0.0216 0.0001 -0.0000 -0.0028 -0.0000 0.0000 0.0004
43 0.0014 0.0001 0.1214 0.1213 0.0042 0.0012 -0.0005 0.0003
44 0.0026 -0.0000 0.1213 0.2962 0.0059 0.0001 0.0010 0.0001
45 0.0003 -0.0028 0.0042 0.0059 0.0254 0.0002 0.0000 -0.0050
46 -0.0013 -0.0000 0.0012 0.0001 0.0002 0.3656 0.0148 0.0126
47 -0.0003 0.0000 -0.0005 0.0010 0.0000 0.0148 0.0602 0.0007
48 -0.0002 0.0004 0.0003 0.0001 -0.0050 0.0126 0.0007 0.0244
49 -0.0007 0.0000 -0.0004 -0.0008 -0.0000 -0.0011 -0.0001 -0.0000
50 0.0012 -0.0000 0.0006 0.0011 0.0000 0.0010 0.0000 0.0000
51 -0.0001 0.0001 -0.0001 -0.0001 -0.0000 -0.0002 -0.0000 0.0002
52 0.0006 -0.0000 0.0003 0.0006 0.0000 0.0007 0.0001 0.0000
53 0.0009 -0.0000 0.0007 0.0013 0.0000 0.0015 0.0001 0.0001
54 0.0001 0.0000 0.0001 0.0002 0.0001 0.0001 0.0000 0.0001
55 0.0000 -0.0000 0.0006 0.0008 0.0000 0.0024 -0.0000 0.0001
56 0.0001 -0.0000 0.0002 0.0003 0.0000 0.0003 -0.0004 0.0000
57 0.0001 0.0003 0.0001 0.0001 0.0000 0.0003 0.0000 0.0004
49 50 51 52 53 54 55 56
1 -0.0001 0.0001 -0.0000 -0.0003 0.0002 -0.0001 0.0032 0.0025
2 0.0002 -0.0003 0.0000 -0.0001 -0.0002 -0.0001 0.0034 -0.0013
3 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0003 0.0001 0.0001
4 0.0016 -0.0026 0.0002 -0.0005 -0.0038 -0.0001 -0.0037 -0.0030
5 0.0005 -0.0001 0.0000 0.0002 -0.0008 -0.0000 -0.0022 -0.0003
6 0.0001 -0.0001 -0.0006 -0.0000 -0.0001 0.0003 -0.0000 -0.0001
7 0.0004 -0.0012 0.0001 -0.0005 -0.0010 -0.0001 -0.0011 0.0005
8 -0.0013 0.0020 -0.0001 0.0016 0.0015 0.0002 -0.0015 0.0001
9 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0007 -0.0001 0.0000
10 -0.0001 0.0006 0.0000 0.0000 0.0006 0.0000 -0.0012 -0.0007
11 -0.0016 0.0011 -0.0001 0.0010 0.0018 0.0002 0.0019 0.0004
12 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0001 -0.0000 -0.0000
13 -0.0004 0.0026 -0.0001 0.0012 0.0019 0.0002 0.0005 -0.0015
14 -0.0003 -0.0010 -0.0000 -0.0005 -0.0001 -0.0000 0.0006 -0.0002
15 -0.0000 0.0001 0.0004 0.0001 0.0001 -0.0006 0.0000 -0.0001
16 -0.0017 -0.0023 -0.0003 -0.0000 0.0006 0.0001 -0.0047 -0.0020
17 -0.0018 -0.0053 -0.0000 0.0002 -0.0007 -0.0001 -0.0004 -0.0047
18 -0.0003 -0.0001 0.0071 0.0000 0.0000 -0.0008 -0.0003 -0.0001
19 0.0095 0.0147 0.0005 -0.0047 -0.0005 -0.0004 0.0032 0.0002
20 -0.0124 -0.0232 -0.0001 -0.0013 -0.0023 -0.0004 0.0000 -0.0011
21 0.0002 0.0004 0.0030 -0.0003 -0.0001 0.0052 0.0001 0.0000
22 0.0005 -0.0001 0.0000 -0.0010 0.0012 0.0000 0.0030 0.0002
23 -0.0018 0.0013 -0.0001 -0.0004 0.0005 0.0000 0.0002 0.0002
24 0.0001 0.0000 -0.0028 -0.0000 0.0000 0.0001 0.0001 0.0000
25 -0.1328 0.1225 -0.0026 -0.0117 -0.0002 -0.0010 -0.0025 0.0024
26 0.1275 -0.2619 0.0035 -0.0292 0.0022 -0.0011 -0.0008 -0.0043
27 -0.0028 0.0033 -0.0367 -0.0006 -0.0000 0.0026 -0.0004 0.0000
28 -0.0120 0.0000 -0.0009 -0.1184 -0.1114 -0.0032 -0.0134 0.0274
29 0.0275 0.0051 0.0009 -0.1138 -0.2753 -0.0050 -0.0006 0.0056
30 -0.0004 0.0000 0.0033 -0.0033 -0.0049 -0.0359 -0.0006 0.0010
31 -0.0061 0.0001 -0.0005 0.0124 -0.0140 0.0005 -0.3405 -0.0071
32 0.0010 -0.0021 0.0002 0.0141 -0.0225 -0.0002 -0.0060 -0.0596
33 -0.0004 -0.0000 0.0055 0.0004 -0.0006 0.0036 -0.0105 -0.0003
34 0.0002 -0.0004 0.0001 -0.0016 0.0031 -0.0004 -0.0139 -0.0284
35 0.0001 -0.0014 0.0001 0.0023 -0.0048 -0.0001 -0.0003 0.0047
36 0.0000 -0.0000 -0.0008 -0.0003 0.0000 0.0084 -0.0006 -0.0010
37 0.0001 -0.0002 0.0000 -0.0001 -0.0001 -0.0000 0.0011 0.0006
38 -0.0001 0.0003 -0.0000 0.0001 0.0002 0.0001 -0.0002 0.0001
39 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000
40 0.0004 -0.0006 0.0000 -0.0002 -0.0006 -0.0001 0.0002 0.0000
41 -0.0007 0.0012 -0.0001 0.0006 0.0009 0.0001 0.0000 0.0001
42 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000
43 -0.0004 0.0006 -0.0001 0.0003 0.0007 0.0001 0.0006 0.0002
44 -0.0008 0.0011 -0.0001 0.0006 0.0013 0.0002 0.0008 0.0003
45 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000
46 -0.0011 0.0010 -0.0002 0.0007 0.0015 0.0001 0.0024 0.0003
47 -0.0001 0.0000 -0.0000 0.0001 0.0001 0.0000 -0.0000 -0.0004
48 -0.0000 0.0000 0.0002 0.0000 0.0001 0.0001 0.0001 0.0000
49 0.1418 -0.1350 0.0035 0.0004 -0.0014 0.0000 0.0007 0.0014
50 -0.1350 0.2804 -0.0037 0.0015 0.0027 0.0003 -0.0016 -0.0002
51 0.0035 -0.0037 0.0249 0.0001 -0.0000 -0.0029 0.0000 0.0000
52 0.0004 0.0015 0.0001 0.1234 0.1231 0.0040 0.0010 -0.0005
53 -0.0014 0.0027 -0.0000 0.1231 0.2943 0.0056 0.0001 0.0010
54 0.0000 0.0003 -0.0029 0.0040 0.0056 0.0251 0.0002 0.0000
55 0.0007 -0.0016 0.0000 0.0010 0.0001 0.0002 0.3651 0.0070
56 0.0014 -0.0002 0.0000 -0.0005 0.0010 0.0000 0.0070 0.0596
57 0.0002 -0.0002 0.0000 0.0003 0.0001 -0.0049 0.0121 0.0004
57
1 0.0004
2 0.0001
3 -0.0000
4 -0.0001
5 -0.0004
6 -0.0024
7 -0.0002
8 -0.0001
9 -0.0001
10 -0.0001
11 0.0002
12 -0.0004
13 0.0001
14 0.0000
15 0.0001
16 -0.0008
17 0.0000
18 0.0046
19 0.0003
20 0.0000
21 -0.0008
22 0.0004
23 0.0000
24 -0.0007
25 -0.0006
26 -0.0004
27 0.0083
28 -0.0011
29 0.0008
30 0.0041
31 -0.0104
32 -0.0002
33 -0.0372
34 -0.0013
35 -0.0005
36 0.0031
37 0.0001
38 0.0000
39 -0.0002
40 -0.0000
41 0.0001
42 0.0003
43 0.0001
44 0.0001
45 0.0000
46 0.0003
47 0.0000
48 0.0004
49 0.0002
50 -0.0002
51 0.0000
52 0.0003
53 0.0001
54 -0.0049
55 0.0121
56 0.0004
57 0.0259
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.6019 [ -7.6943]
d_dipole_x/ = 0.0567 [ 0.2722]
d_dipole_x/ = -0.0499 [ -0.2399]
d_dipole_x/ = 1.5184 [ 7.2934]
d_dipole_x/ = 0.0207 [ 0.0994]
d_dipole_x/ = 0.0701 [ 0.3368]
d_dipole_x/ = -0.4059 [ -1.9495]
d_dipole_x/ = -0.3896 [ -1.8714]
d_dipole_x/ = -0.0354 [ -0.1701]
d_dipole_x/ = 0.2001 [ 0.9613]
d_dipole_x/ = 0.3606 [ 1.7321]
d_dipole_x/ = 0.0082 [ 0.0392]
d_dipole_x/ = 0.0491 [ 0.2360]
d_dipole_x/ = 0.0553 [ 0.2656]
d_dipole_x/ = 0.0139 [ 0.0668]
d_dipole_x/ = -0.3668 [ -1.7619]
d_dipole_x/ = 0.0078 [ 0.0376]
d_dipole_x/ = -0.0700 [ -0.3361]
d_dipole_x/ = 1.2140 [ 5.8310]
d_dipole_x/ = -0.0553 [ -0.2657]
d_dipole_x/ = 0.0632 [ 0.3035]
d_dipole_x/ = -0.6032 [ -2.8971]
d_dipole_x/ = 0.0191 [ 0.0918]
d_dipole_x/ = -0.0038 [ -0.0183]
d_dipole_x/ = -0.2425 [ -1.1650]
d_dipole_x/ = -0.0968 [ -0.4649]
d_dipole_x/ = -0.0180 [ -0.0865]
d_dipole_x/ = -0.0569 [ -0.2732]
d_dipole_x/ = 0.3560 [ 1.7099]
d_dipole_x/ = -0.0062 [ -0.0297]
d_dipole_x/ = 0.1046 [ 0.5024]
d_dipole_x/ = -0.0459 [ -0.2203]
d_dipole_x/ = 0.0115 [ 0.0553]
d_dipole_x/ = -0.1926 [ -0.9252]
d_dipole_x/ = 0.3269 [ 1.5703]
d_dipole_x/ = -0.0606 [ -0.2911]
d_dipole_x/ = 0.4605 [ 2.2119]
d_dipole_x/ = -0.1143 [ -0.5488]
d_dipole_x/ = 0.0277 [ 0.1329]
d_dipole_x/ = -0.0571 [ -0.2741]
d_dipole_x/ = 0.1318 [ 0.6332]
d_dipole_x/ = -0.0058 [ -0.0280]
d_dipole_x/ = 0.0497 [ 0.2388]
d_dipole_x/ = -0.0141 [ -0.0679]
d_dipole_x/ = 0.0001 [ 0.0005]
d_dipole_x/ = 0.1433 [ 0.6882]
d_dipole_x/ = 0.0200 [ 0.0963]
d_dipole_x/ = 0.0227 [ 0.1092]
d_dipole_x/ = 0.0372 [ 0.1789]
d_dipole_x/ = 0.0416 [ 0.2000]
d_dipole_x/ = -0.0034 [ -0.0163]
d_dipole_x/ = 0.0032 [ 0.0154]
d_dipole_x/ = -0.0544 [ -0.2612]
d_dipole_x/ = -0.0024 [ -0.0114]
d_dipole_x/ = 0.1083 [ 0.5203]
d_dipole_x/ = 0.0275 [ 0.1320]
d_dipole_x/ = 0.0226 [ 0.1086]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.3690 [ 1.7724]
d_dipole_y/ = -0.1925 [ -0.9247]
d_dipole_y/ = 0.0294 [ 0.1413]
d_dipole_y/ = -0.1792 [ -0.8608]
d_dipole_y/ = 0.1297 [ 0.6231]
d_dipole_y/ = -0.0479 [ -0.2303]
d_dipole_y/ = -0.0884 [ -0.4247]
d_dipole_y/ = -0.0533 [ -0.2559]
d_dipole_y/ = -0.0233 [ -0.1119]
d_dipole_y/ = 0.0369 [ 0.1773]
d_dipole_y/ = 0.2045 [ 0.9822]
d_dipole_y/ = 0.0222 [ 0.1065]
d_dipole_y/ = 0.2398 [ 1.1517]
d_dipole_y/ = -0.2911 [ -1.3984]
d_dipole_y/ = 0.0165 [ 0.0791]
d_dipole_y/ = 0.1957 [ 0.9401]
d_dipole_y/ = 0.2641 [ 1.2687]
d_dipole_y/ = 0.0149 [ 0.0717]
d_dipole_y/ = -0.3141 [ -1.5088]
d_dipole_y/ = -0.0709 [ -0.3406]
d_dipole_y/ = -0.0290 [ -0.1392]
d_dipole_y/ = 0.0838 [ 0.4024]
d_dipole_y/ = -0.0093 [ -0.0449]
d_dipole_y/ = -0.0021 [ -0.0102]
d_dipole_y/ = 0.0259 [ 0.1242]
d_dipole_y/ = -0.0417 [ -0.2003]
d_dipole_y/ = -0.0233 [ -0.1117]
d_dipole_y/ = 0.2491 [ 1.1967]
d_dipole_y/ = 0.0650 [ 0.3123]
d_dipole_y/ = 0.0338 [ 0.1625]
d_dipole_y/ = 0.2255 [ 1.0833]
d_dipole_y/ = -0.2306 [ -1.1074]
d_dipole_y/ = 0.0170 [ 0.0819]
d_dipole_y/ = -0.1024 [ -0.4916]
d_dipole_y/ = 0.0434 [ 0.2086]
d_dipole_y/ = -0.0051 [ -0.0246]
d_dipole_y/ = -0.0252 [ -0.1212]
d_dipole_y/ = 0.0270 [ 0.1298]
d_dipole_y/ = -0.0023 [ -0.0110]
d_dipole_y/ = 0.0468 [ 0.2246]
d_dipole_y/ = 0.0566 [ 0.2720]
d_dipole_y/ = -0.0133 [ -0.0641]
d_dipole_y/ = -0.0076 [ -0.0364]
d_dipole_y/ = 0.0565 [ 0.2713]
d_dipole_y/ = 0.0180 [ 0.0863]
d_dipole_y/ = 0.0012 [ 0.0056]
d_dipole_y/ = 0.0770 [ 0.3699]
d_dipole_y/ = 0.0037 [ 0.0175]
d_dipole_y/ = -0.0171 [ -0.0823]
d_dipole_y/ = 0.1346 [ 0.6464]
d_dipole_y/ = -0.0137 [ -0.0658]
d_dipole_y/ = -0.0003 [ -0.0017]
d_dipole_y/ = 0.0671 [ 0.3221]
d_dipole_y/ = 0.0171 [ 0.0821]
d_dipole_y/ = -0.0246 [ -0.1180]
d_dipole_y/ = 0.0843 [ 0.4050]
d_dipole_y/ = 0.0017 [ 0.0083]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0430 [ -0.2067]
d_dipole_z/ = 0.0039 [ 0.0189]
d_dipole_z/ = -0.2896 [ -1.3911]
d_dipole_z/ = 0.0506 [ 0.2432]
d_dipole_z/ = 0.0007 [ 0.0033]
d_dipole_z/ = 0.0514 [ 0.2470]
d_dipole_z/ = -0.0082 [ -0.0392]
d_dipole_z/ = -0.0134 [ -0.0646]
d_dipole_z/ = -0.1609 [ -0.7727]
d_dipole_z/ = 0.0118 [ 0.0569]
d_dipole_z/ = 0.0145 [ 0.0695]
d_dipole_z/ = -0.1061 [ -0.5095]
d_dipole_z/ = 0.0080 [ 0.0385]
d_dipole_z/ = 0.0012 [ 0.0057]
d_dipole_z/ = -0.1087 [ -0.5219]
d_dipole_z/ = -0.0129 [ -0.0618]
d_dipole_z/ = 0.0016 [ 0.0077]
d_dipole_z/ = 0.0429 [ 0.2063]
d_dipole_z/ = 0.0422 [ 0.2026]
d_dipole_z/ = -0.0020 [ -0.0095]
d_dipole_z/ = -0.0683 [ -0.3282]
d_dipole_z/ = -0.0184 [ -0.0883]
d_dipole_z/ = 0.0009 [ 0.0042]
d_dipole_z/ = -0.0641 [ -0.3077]
d_dipole_z/ = -0.0053 [ -0.0253]
d_dipole_z/ = -0.0032 [ -0.0153]
d_dipole_z/ = -0.0612 [ -0.2939]
d_dipole_z/ = 0.0038 [ 0.0183]
d_dipole_z/ = 0.0133 [ 0.0639]
d_dipole_z/ = -0.1150 [ -0.5526]
d_dipole_z/ = 0.0088 [ 0.0423]
d_dipole_z/ = -0.0021 [ -0.0099]
d_dipole_z/ = -0.0851 [ -0.4086]
d_dipole_z/ = -0.0074 [ -0.0355]
d_dipole_z/ = 0.0116 [ 0.0558]
d_dipole_z/ = -0.0123 [ -0.0592]
d_dipole_z/ = 0.0046 [ 0.0219]
d_dipole_z/ = -0.0066 [ -0.0315]
d_dipole_z/ = 0.2997 [ 1.4397]
d_dipole_z/ = -0.0071 [ -0.0340]
d_dipole_z/ = 0.0042 [ 0.0204]
d_dipole_z/ = 0.1405 [ 0.6748]
d_dipole_z/ = -0.0033 [ -0.0156]
d_dipole_z/ = -0.0010 [ -0.0048]
d_dipole_z/ = 0.1186 [ 0.5699]
d_dipole_z/ = 0.0001 [ 0.0006]
d_dipole_z/ = 0.0004 [ 0.0021]
d_dipole_z/ = 0.1146 [ 0.5504]
d_dipole_z/ = -0.0034 [ -0.0165]
d_dipole_z/ = 0.0014 [ 0.0068]
d_dipole_z/ = 0.1043 [ 0.5011]
d_dipole_z/ = -0.0048 [ -0.0232]
d_dipole_z/ = -0.0022 [ -0.0104]
d_dipole_z/ = 0.1212 [ 0.5822]
d_dipole_z/ = -0.0011 [ -0.0055]
d_dipole_z/ = 0.0007 [ 0.0036]
d_dipole_z/ = 0.1197 [ 0.5749]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-Br1C10H7O1-91701.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-Br1C10H7O1-91701.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-Br1C10H7O1-91701.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 -6.8484052D+00 2.6240922D+00 -2.7530696D-01 1.5994910D+01
C 2 -4.2741128D+00 2.8343148D+00 -1.8157251D-01 1.2000000D+01
C 3 -3.0579083D+00 5.1249580D+00 -1.2812194D-01 1.2000000D+01
C 4 -4.0100448D-01 5.2143452D+00 -3.3047387D-02 1.2000000D+01
C 5 1.0108006D+00 3.0444300D+00 5.4263993D-03 1.2000000D+01
C 6 -1.8870179D-01 6.5262462D-01 -4.8531037D-02 1.2000000D+01
C 7 1.1253131D+00 -1.6899892D+00 -1.4922267D-02 1.2000000D+01
Br 8 4.7475241D+00 -1.7453833D+00 1.0728062D-01 7.9916500D+01
C 9 -1.0637567D-01 -3.9664864D+00 -6.7611452D-02 1.2000000D+01
C 10 -2.7655784D+00 -4.0348482D+00 -1.5928046D-01 1.2000000D+01
C 11 -4.1338380D+00 -1.8368329D+00 -1.9706367D-01 1.2000000D+01
C 12 -2.8915024D+00 5.2704776D-01 -1.4313114D-01 1.2000000D+01
H 13 -7.5915477D+00 4.2823711D+00 -2.8152656D-01 1.0078250D+00
H 14 -4.1419734D+00 6.8609021D+00 -1.5843370D-01 1.0078250D+00
H 15 5.2936408D-01 7.0328723D+00 9.4396618D-03 1.0078250D+00
H 16 3.0446452D+00 3.1393572D+00 7.8429618D-02 1.0078250D+00
H 17 9.6094762D-01 -5.7049040D+00 -3.8161740D-02 1.0078250D+00
H 18 -3.7141426D+00 -5.8435959D+00 -1.9978657D-01 1.0078250D+00
H 19 -6.1710716D+00 -1.8779046D+00 -2.6721808D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.96661D+01
2 -9.19063D+00 3.52587D+01
3 8.77862D-01 5.29936D-02 1.67153D+00
4 -2.01020D+01 3.43809D-01 -5.92886D-01 5.47684D+01
5 -3.29075D+00 -8.08769D+00 -1.61206D-01 2.99499D+00 5.91895D+01
6 -6.30327D-01 -1.52847D-02 -3.01712D+00 1.59328D+00 3.60443D-01 1.30734D+01
7 -3.73241D+00 -3.42353D+00 -1.71783D-01 -1.35227D+01 -3.55017D+00 -3.06172D-01 5.64829D+01
8 -7.54229D-01 7.48672D-02 -3.10808D-02 -9.64079D+00 -2.68434D+01 -4.40505D-01 -1.19033D+00 6.09593D+01
9 -2.33326D-01 -1.49590D-01 7.14399D-01 -2.90323D-01 -1.88969D-01 -5.33011D+00 1.70915D+00 2.31213D-01 9.77846D+00
10 5.02906D-01 3.15087D-01 -3.98507D-03 -2.80451D+00 -6.96595D+00 -1.36556D-01 -2.50027D+01 1.99592D+00 -7.15043D-01 5.50349D+01
11 2.00455D-01 -3.92086D-01 3.38531D-03 -3.02025D+00 2.36846D+00 -9.74693D-02 -3.07225D+00 -1.06354D+01 -1.36997D-01 1.14528D-01
12 3.51432D-02 8.33630D-03 6.10749D-01 -2.14940D-01 -3.23994D-01 1.39308D-01 -7.60362D-01 4.44594D-02 -4.68947D+00 1.61639D+00
13 -2.08905D-01 -2.17683D-02 -5.87330D-03 8.66873D-02 3.99684D-01 1.17020D-02 -3.51037D+00 2.01312D+00 -1.38799D-01 -1.67856D+01
14 3.52559D-02 3.78493D-01 1.94577D-03 -6.10345D-03 -5.01467D+00 -2.22001D-02 5.39733D+00 2.62527D+00 1.99709D-01 7.16451D+00
15 8.04177D-03 3.55649D-03 -9.38033D-02 9.32916D-04 -1.14551D-02 -1.46833D-01 -1.59233D-01 7.84402D-02 6.83717D-01 -3.84862D-01
16 8.65522D-02 -1.95596D-01 -5.16722D-03 -1.84756D+00 3.54796D+00 -5.11818D-02 -1.85282D+00 -1.20704D+00 -5.77220D-02 3.23697D+00
17 6.80695D-02 -6.92617D-01 -3.57122D-03 2.30851D+00 3.72572D+00 9.85533D-02 -2.99229D+00 -1.67443D+00 -1.12798D-01 2.83628D+00
18 -4.82378D-02 -3.08714D-02 2.62085D-01 -1.38433D-01 2.36220D-01 1.15991D-01 -5.31430D-02 3.95937D-02 -3.70706D-01 1.90630D-01
19 2.17397D-01 1.00908D-01 7.93089D-03 -4.15482D-01 4.97508D-02 -2.93512D-02 -1.24375D-01 -2.87988D-01 -3.06970D-03 -2.49042D-01
20 -1.15653D-01 1.43207D-01 -3.57947D-03 7.25945D-02 -1.36645D+00 -5.81329D-03 1.47734D+00 7.28200D-01 5.62296D-02 -2.19190D+00
21 1.39481D-02 8.33841D-03 9.08422D-03 -6.82489D-03 -5.83775D-03 4.39002D-01 1.69158D-02 -3.21172D-02 -7.73936D-02 -4.70572D-02
22 -8.51369D-03 2.89422D-02 -2.29480D-04 -2.91130D-02 -7.93836D-02 -1.32557D-03 1.80789D-02 1.66504D-02 8.94179D-04 -3.35696D-02
23 1.15358D-02 -1.15613D-02 3.68204D-04 -6.71429D-03 1.24369D-02 -2.13750D-04 -3.10783D-02 5.63031D-04 -1.04190D-03 7.60950D-02
24 4.64770D-03 2.22586D-03 4.15425D-03 -3.04438D-03 5.83310D-04 -7.14573D-04 3.93388D-03 -2.20803D-03 -6.19715D-03 -1.15742D-02
25 4.97428D-02 -9.35524D-02 2.92287D-03 -3.26489D-01 1.48979D+00 -2.43751D-03 -1.21927D+00 -5.75879D-01 -4.71399D-02 1.35287D+00
26 2.52127D-02 -8.78612D-02 8.19032D-04 -1.37083D-01 8.37590D-01 -9.96976D-04 -7.24818D-01 -4.29863D-01 -2.78445D-02 9.37769D-01
27 5.16608D-03 5.62720D-04 -3.33497D-02 4.05599D-03 4.39063D-02 -6.78530D-02 -4.14119D-02 -3.81325D-02 3.77015D-02 6.08586D-02
28 -1.83190D-01 1.54173D-01 -5.34890D-03 -1.05315D-01 -2.02825D+00 -2.98384D-02 1.29692D+00 1.01011D+00 5.12429D-02 -1.26173D+00
29 4.70216D-01 5.30311D-02 1.63474D-02 -1.02152D+00 5.41402D-01 -3.46066D-02 -6.75897D-01 -4.97982D-01 -2.66400D-02 3.31810D-01
30 -4.88896D-03 8.12336D-04 -3.37463D-03 -4.53180D-02 -6.04605D-02 4.67250D-01 3.96962D-02 4.67266D-02 -9.81408D-03 -4.68654D-02
31 -6.88249D-02 3.02115D-02 2.04656D-03 1.76911D+00 7.07110D-01 5.32749D-02 -3.68437D-01 3.47713D-01 -2.48912D-02 -8.38316D-02
32 -2.90595D-01 1.03601D-01 -1.16769D-02 4.11302D-01 -5.68306D+00 -1.19117D-02 1.78442D+00 3.48418D-01 6.29534D-02 -1.28847D+00
33 -4.94537D-03 3.15445D-03 -1.36142D-01 7.56313D-02 -3.41672D-02 3.71807D-01 -2.87802D-02 9.03904D-03 3.79562D-01 -6.79690D-03
34 -2.85167D+00 3.11916D+00 -9.82787D-02 -1.25867D+01 4.10824D+00 -2.19910D-01 3.03746D+00 4.73258D-01 8.70372D-02 -1.99844D+00
35 1.29891D+00 2.86629D-01 4.84896D-02 6.07904D+00 -1.75754D+01 1.60535D-01 -1.95883D+00 -4.71649D+00 -9.29712D-02 2.21900D+00
36 -2.00318D-01 9.17487D-02 3.95875D-01 -1.52167D-01 9.28818D-02 -5.90010D+00 9.90818D-02 4.90248D-02 6.23699D-01 3.86495D-02
37 -2.71729D+01 3.44570D+01 -4.99875D-01 -8.58034D+00 1.28378D+01 -1.35089D-01 8.55014D-01 2.11279D-01 3.50769D-02 -3.99028D-01
38 4.64741D+01 -1.10378D+02 3.20226D-01 9.12493D-01 1.41410D+00 5.43322D-02 -1.25031D+00 1.03267D+00 -3.67829D-02 4.57394D-02
39 -1.76042D-01 -6.37462D-02 -1.00769D+00 -5.98438D-01 4.53384D-01 -6.87476D-01 3.54270D-02 -5.27126D-02 -2.25748D-01 -8.92014D-02
40 6.98863D-01 -1.04705D-01 6.71862D-02 2.55470D+00 -3.16571D+00 2.82903D-02 -3.78175D+01 3.43642D+01 -8.63755D-01 -3.57351D+00
41 3.69433D-01 6.37543D-01 1.91338D-02 5.09762D+00 -6.53800D+00 1.45573D-01 3.36542D+01 -7.33898D+01 8.93978D-01 -5.75598D-02
42 -2.03017D-03 1.15137D-03 -1.17188D+00 2.24788D-01 2.06817D-02 1.27587D+00 -8.28306D-01 9.19795D-01 -8.92609D+00 -3.00203D-01
43 -1.51310D-01 -3.65671D-01 -7.31477D-03 -1.81726D+00 -1.10448D-01 -1.19894D-01 -3.13984D+00 -8.36055D+00 -1.80901D-01 -3.34658D+01
44 5.00559D-01 7.72331D-02 1.65292D-02 -5.92277D-01 -5.50402D-01 -2.95991D-02 -1.84963D-01 5.83821D-01 -8.76566D-03 -3.14288D+01
45 3.17957D-02 -2.07757D-03 2.00182D-02 -1.83762D-01 -1.11248D-01 1.50875D+00 -3.08726D-01 -3.03887D-01 7.74185D-01 -9.17467D-01
46 8.62944D-01 2.28315D-01 3.76375D-02 -4.54915D-01 -1.31251D-02 -8.10228D-03 6.32838D-02 1.74635D-01 -7.67023D-02 -4.26603D+00
47 6.58379D-02 1.16007D-01 3.82525D-03 3.39337D-02 -2.38043D-01 7.39349D-04 6.86272D-01 -1.13677D+00 6.60484D-03 7.80999D+00
48 1.30033D-01 4.61185D-02 -2.16614D-01 -7.46501D-02 9.35505D-03 -1.58778D-01 -7.25923D-02 -5.78683D-02 2.23371D+00 -3.58822D-01
49 -2.15600D-02 4.56291D-02 -1.14966D-03 4.71638D-01 1.29445D-01 2.34495D-02 1.16767D-01 -3.82605D-01 1.58582D-03 -3.18060D-02
50 1.50332D-02 -7.15493D-02 1.63512D-03 -7.42985D-01 -2.12661D-02 -2.67004D-02 -3.37017D-01 5.81100D-01 -9.74344D-03 1.65809D-01
51 -5.27008D-03 8.25814D-03 5.99922D-03 5.59135D-02 1.09829D-02 -1.80446D-01 1.90832D-02 -3.85682D-02 3.58817D-02 4.47127D-03
52 -6.25159D-02 -3.34498D-02 -3.87003D-03 -1.55015D-01 6.46448D-02 -9.03285D-03 -1.54119D-01 4.65394D-01 3.20302D-03 3.99541D-03
53 5.76968D-02 -3.98924D-02 2.69676D-03 -1.08751D+00 -2.31945D-01 -4.08229D-02 -3.00078D-01 4.42059D-01 -8.23622D-03 1.71164D-01
54 -1.48589D-02 -1.28038D-02 8.40262D-02 -4.21656D-02 -1.00779D-03 7.42280D-02 -2.53520D-02 5.55547D-02 -1.94290D-01 1.14435D-02
55 7.93490D-01 8.51226D-01 2.99841D-02 -1.05361D+00 -6.29694D-01 -1.43117D-02 -3.28663D-01 -4.38460D-01 -1.49001D-02 -3.31403D-01
56 6.28972D-01 -3.35593D-01 2.28968D-02 -8.52182D-01 -9.78202D-02 -2.63015D-02 1.43721D-01 3.80052D-02 5.14220D-03 -1.97416D-01
57 8.79064D-02 3.41813D-02 -1.71813D-03 -2.69721D-02 -1.18394D-01 -6.95017D-01 -4.72720D-02 -3.84632D-02 -1.79853D-02 -2.10288D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 6.26638D+01
12 2.55939D-01 1.11094D+01
13 1.20308D+01 -3.51578D-01 6.24048D+01
14 -2.54714D+01 1.45357D-01 -4.00700D+00 5.49295D+01
15 3.33648D-01 -5.05056D+00 1.83845D+00 8.97674D-02 1.05853D+01
16 -1.12680D-01 9.69900D-02 -1.34107D+01 -5.20378D+00 -3.10823D-01 4.96856D+01
17 -5.38235D+00 7.12824D-02 -7.33657D+00 -1.83505D+01 -3.24364D-01 1.05272D+00 5.55383D+01
18 -9.51157D-02 4.80310D-01 -2.95669D-01 -2.46314D-01 -5.35375D+00 1.38795D+00 2.42087D-01 1.31997D+01
19 -5.60556D-01 -2.67514D-02 1.48192D+00 2.54723D-01 4.58112D-02 -1.18988D+01 6.50085D+00 -1.97681D-01 3.78234D+01
20 1.00021D+00 -7.46780D-02 1.04085D+00 -5.58211D+00 8.30683D-03 5.01295D+00 -1.74296D+01 1.11749D-01 3.90356D+00 5.30138D+01
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54 1.23367D-01 1.38908D-02 7.70425D-02 1.57798D-01 8.06830D-02 1.47751D-01 1.73791D-02 6.00397D-02 8.64606D-03 2.92996D-01
55 2.41038D-02 -2.37432D-03 5.80607D-01 7.79969D-01 2.33508D-02 2.39126D+00 -3.87085D-02 7.28190D-02 6.84539D-01 -1.61962D+00
56 8.85750D-02 -1.73135D-04 2.30111D-01 2.81822D-01 9.38452D-03 2.54989D-01 -3.81584D-01 6.09652D-03 1.36518D+00 -1.57801D-01
57 5.82229D-02 3.07311D-01 7.71879D-02 1.37769D-01 4.12838D-02 2.81608D-01 1.04817D-02 3.47756D-01 1.68079D-01 -2.18032D-01
51 52 53 54 55 56 57
----- ----- ----- ----- -----
51 2.46799D+01
52 1.20330D-01 1.22457D+02
53 -2.44413D-02 1.22188D+02 2.91974D+02
54 -2.89686D+00 4.00028D+00 5.58655D+00 2.49537D+01
55 1.49155D-02 1.02577D+00 5.47935D-02 2.03158D-01 3.62248D+02
56 4.54222D-02 -4.86371D-01 1.00036D+00 8.31882D-03 6.96614D+00 5.91534D+01
57 3.03436D-02 2.93381D-01 5.84388D-02 -4.89339D+00 1.20037D+01 3.94672D-01 2.57027D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -94.91 -39.73 -16.30 -2.99 15.90 24.74
1 -0.06163 -0.04036 -0.01995 -0.00580 0.00119 -0.00821
2 -0.04792 -0.03674 0.07995 0.00607 0.01989 0.01554
3 0.00270 0.02863 -0.01545 -0.06846 0.11604 -0.01887
4 -0.06475 -0.04188 -0.01840 -0.00586 0.00297 -0.00909
5 -0.05732 -0.00919 0.07110 0.00648 0.01247 0.01577
6 0.00339 0.02021 -0.01183 -0.06536 0.08229 0.01817
7 -0.06885 -0.06555 -0.00278 -0.00545 0.01042 -0.01054
8 -0.05564 0.00345 0.06394 0.00640 0.00856 0.01504
9 0.00056 0.01023 -0.02541 -0.06223 0.08159 0.08773
10 -0.07068 -0.06644 -0.00002 -0.00516 0.01227 -0.01135
11 -0.04514 0.03241 0.04429 0.00582 -0.00025 0.01331
12 -0.00511 -0.00023 -0.02130 -0.06027 0.04773 0.12252
13 -0.06630 -0.04395 -0.01518 -0.00554 0.00659 -0.01163
14 -0.04334 0.04816 0.03418 0.00554 -0.00484 0.01287
15 -0.00282 -0.00196 -0.00800 -0.06189 0.01434 0.08776
16 -0.06124 -0.01874 -0.03229 -0.00607 -0.00132 -0.01033
17 -0.04663 0.03590 0.03992 0.00574 -0.00153 0.01345
18 0.00334 0.00800 0.00553 -0.06488 0.01300 0.01597
19 -0.04720 0.00798 -0.05176 -0.00614 -0.00904 -0.01067
20 -0.04092 0.05047 0.02684 0.00561 -0.00705 0.01257
21 0.00288 0.00434 0.01914 -0.06717 -0.02068 -0.02401
22 -0.03948 0.00938 -0.05102 -0.00591 -0.00768 -0.01216
23 -0.01613 0.08284 0.00403 0.00599 -0.02032 0.01245
24 0.00294 -0.01561 0.01064 -0.06726 -0.07198 0.01942
25 -0.04047 0.03264 -0.07078 -0.00606 -0.01799 -0.00919
26 -0.04482 0.03640 0.03577 0.00565 -0.00238 0.01333
27 -0.00034 0.01390 0.03647 -0.06933 -0.01877 -0.09274
28 -0.04098 0.03267 -0.07102 -0.00591 -0.01932 -0.00780
29 -0.05255 0.00676 0.05777 0.00598 0.00732 0.01514
30 -0.00389 0.02725 0.03980 -0.06988 0.01592 -0.12636
31 -0.05151 0.00833 -0.05332 -0.00589 -0.01228 -0.00775
32 -0.05875 -0.00814 0.06904 0.00603 0.01232 0.01568
33 -0.00150 0.02991 0.02389 -0.06856 0.04809 -0.09109
34 -0.06126 -0.01771 -0.03473 -0.00617 -0.00332 -0.00923
35 -0.05460 0.00562 0.06083 0.00615 0.00794 0.01498
36 0.00369 0.02028 0.00693 -0.06604 0.04801 -0.01980
37 -0.05649 -0.05790 -0.01433 -0.00595 0.00514 -0.00976
38 -0.04448 -0.04476 0.08221 0.00597 0.02179 0.01494
39 -0.01217 0.02341 -0.03506 -0.07008 0.13530 0.00785
40 -0.07318 -0.08423 0.01024 -0.00496 0.01536 -0.01075
41 -0.05856 -0.00808 0.07134 0.00662 0.01201 0.01537
42 0.00066 0.00918 -0.03918 -0.06151 0.10763 0.11528
43 -0.07429 -0.08557 0.01335 -0.00482 0.01826 -0.01232
44 -0.04311 0.04266 0.03750 0.00567 -0.00350 0.01244
45 -0.01183 -0.00736 -0.03007 -0.05780 0.04843 0.17672
46 -0.06634 -0.04451 -0.01513 -0.00553 0.00767 -0.01267
47 -0.03992 0.06891 0.01992 0.00501 -0.01140 0.01148
48 -0.00849 -0.01109 -0.00741 -0.06098 -0.01098 0.11415
49 -0.03489 0.05173 -0.08427 -0.00596 -0.02355 -0.00878
50 -0.04171 0.04805 0.02770 0.00564 -0.00619 0.01310
51 -0.00095 0.01067 0.04590 -0.07086 -0.04430 -0.12071
52 -0.03314 0.05219 -0.08618 -0.00594 -0.02609 -0.00694
53 -0.05660 -0.00370 0.06538 0.00609 0.01084 0.01605
54 -0.00881 0.03465 0.05333 -0.07158 0.01626 -0.17963
55 -0.05142 0.00845 -0.05368 -0.00579 -0.01340 -0.00678
56 -0.06805 -0.03046 0.08410 0.00588 0.01976 0.01672
57 -0.00479 0.03911 0.02360 -0.06949 0.07375 -0.11635
7 8 9 10 11 12
Frequency 79.18 166.86 174.74 198.61 262.66 270.07
1 -0.00592 -0.03824 -0.00354 -0.00483 -0.04404 -0.02979
2 0.00598 -0.05526 -0.00518 -0.00162 0.10534 0.05199
3 0.14435 -0.00233 -0.02155 0.08782 -0.03130 0.06417
4 -0.00193 -0.03928 -0.00401 -0.00055 -0.03997 -0.01935
5 0.00619 0.00615 -0.00036 0.00076 0.02132 0.01007
6 0.03954 -0.00053 -0.01149 -0.01649 0.03343 -0.07055
7 0.00099 -0.07735 -0.01151 -0.00069 -0.01099 -0.00271
8 0.00605 0.02592 0.00051 0.00188 0.00650 0.00214
9 -0.00691 -0.01083 0.12615 -0.04554 0.04680 -0.09462
10 0.00473 -0.07570 -0.00880 -0.00103 -0.01053 -0.00938
11 0.00472 0.05733 0.00277 0.00234 -0.01539 -0.01127
12 -0.09135 -0.00649 0.06325 -0.02239 -0.02655 0.05559
13 0.00410 -0.03644 -0.00040 -0.00280 -0.03178 -0.02259
14 0.00395 0.07962 0.00542 0.00221 -0.03067 -0.01819
15 -0.10471 0.00304 -0.09258 0.04897 -0.04632 0.08895
16 0.00097 0.00675 0.00347 -0.00160 -0.04171 -0.02065
17 0.00428 0.05641 0.00411 0.00170 -0.02346 -0.01211
18 -0.05866 0.00591 -0.11487 0.03664 0.02542 -0.06042
19 -0.00111 0.01693 0.00147 -0.00356 -0.00423 0.00019
20 0.00380 0.05495 0.00413 0.00080 -0.01680 -0.00624
21 -0.04908 -0.00078 -0.03739 0.09955 0.03476 -0.07894
22 -0.00469 0.02442 0.00046 0.00243 0.06979 0.03197
23 0.00406 -0.06676 -0.00410 -0.00087 0.00017 -0.00028
24 0.04071 0.00268 0.00511 -0.01702 -0.00023 0.00690
25 -0.00101 0.01936 -0.00189 -0.00511 -0.02331 -0.00815
26 0.00442 0.05343 0.00316 0.00086 -0.00853 -0.00356
27 -0.06704 -0.01068 0.08652 0.12786 0.01460 -0.03481
28 -0.00067 0.02366 -0.00082 0.00072 -0.03121 -0.01631
29 0.00571 0.03289 0.00126 0.00191 0.00443 -0.00073
30 -0.06975 -0.00649 0.06860 -0.03262 -0.03266 0.06437
31 -0.00109 0.01515 0.00234 0.00510 -0.05167 -0.02710
32 0.00614 0.02579 0.00118 0.00207 -0.00439 -0.00566
33 -0.02696 0.00452 -0.04808 -0.14810 -0.01287 0.02206
34 -0.00069 0.00274 0.00270 0.00151 -0.05902 -0.02823
35 0.00572 0.03046 0.00189 0.00137 -0.00103 -0.00184
36 -0.01584 0.00685 -0.09836 -0.05100 0.03872 -0.08274
37 -0.00589 -0.07796 -0.00984 -0.00549 0.02074 -0.00262
38 0.00603 -0.07355 -0.00768 -0.00184 0.13469 0.06517
39 0.16092 -0.01208 0.06876 0.08878 -0.13116 0.20849
40 0.00108 -0.10005 -0.01759 -0.00135 0.00566 0.00722
41 0.00667 0.01159 -0.00101 0.00164 0.01769 0.00807
42 0.02590 -0.02210 0.25786 -0.04453 0.05851 -0.11361
43 0.00740 -0.10287 -0.01352 -0.00125 0.01112 -0.00300
44 0.00449 0.07189 0.00335 0.00289 -0.02502 -0.01702
45 -0.13453 -0.01119 0.13982 -0.03141 -0.07323 0.15554
46 0.00590 -0.03643 0.00133 -0.00472 -0.02916 -0.02724
47 0.00324 0.11372 0.00820 0.00255 -0.04838 -0.02822
48 -0.15141 0.00533 -0.13604 0.10651 -0.11114 0.21615
49 -0.00157 0.02827 -0.00454 -0.00762 -0.04233 -0.01624
50 0.00408 0.05913 0.00335 0.00053 -0.02073 -0.00865
51 -0.06722 -0.01990 0.19481 0.20085 0.00996 -0.02544
52 -0.00099 0.03481 -0.00276 0.00252 -0.02257 -0.01475
53 0.00636 0.02734 0.00026 0.00209 0.00034 -0.00430
54 -0.08888 -0.01177 0.15435 -0.07876 -0.08171 0.16644
55 -0.00186 0.01563 0.00253 0.01000 -0.05208 -0.03009
56 0.00682 0.01840 0.00031 0.00279 -0.01957 -0.01557
57 -0.00492 0.00761 -0.05019 -0.28239 -0.04592 0.08641
13 14 15 16 17 18
Frequency 330.69 354.07 476.27 487.27 491.54 511.21
1 -0.02484 -0.00088 0.00790 -0.00850 0.10607 -0.03510
2 0.13374 0.00118 0.00461 -0.00239 0.03186 0.03867
3 -0.00287 -0.07508 -0.00209 0.03754 0.00796 -0.00174
4 -0.01733 -0.00107 0.00522 -0.00101 0.08241 -0.02486
5 -0.00154 0.00139 0.00263 0.00456 -0.02249 0.04519
6 0.00044 0.00915 0.03636 -0.12192 -0.01216 -0.00036
7 0.00573 -0.00168 -0.00160 -0.00056 -0.01786 -0.06970
8 -0.01144 0.00183 0.00959 0.00186 0.03050 0.06187
9 0.00247 0.00484 -0.08976 -0.00679 0.00723 0.00459
10 -0.00234 -0.00052 -0.01014 -0.00117 -0.04016 -0.06298
11 0.01482 -0.00032 0.01295 -0.00643 0.11177 -0.00422
12 -0.00271 -0.01196 0.09829 0.05548 -0.00589 -0.01060
13 -0.01307 -0.00155 -0.00396 0.00383 -0.05644 -0.01357
14 0.01193 -0.00091 0.01114 -0.00493 0.08599 0.00810
15 -0.00207 -0.01447 -0.04943 -0.06752 -0.00140 0.00634
16 -0.02500 -0.00193 0.00728 0.00075 0.00295 0.06560
17 0.01996 -0.00131 -0.00049 -0.00265 0.01713 -0.04686
18 0.00234 0.01885 -0.09435 -0.00700 0.01155 0.00750
19 0.01713 -0.00275 -0.00072 -0.00459 -0.02984 0.01962
20 0.04670 -0.00169 -0.01123 -0.00257 -0.02164 -0.11624
21 0.00535 0.03258 -0.04380 0.17084 0.00975 -0.00111
22 -0.03270 0.00231 0.00006 -0.00006 0.00872 -0.00636
23 -0.01529 0.00038 0.00044 0.00007 0.00147 0.00490
24 -0.00128 -0.00151 0.00030 -0.00497 0.00023 -0.00022
25 0.10017 -0.00403 -0.00571 0.00363 -0.04458 0.01836
26 0.01167 -0.00037 -0.01558 -0.00125 -0.03548 -0.13315
27 0.00505 0.00231 0.09344 -0.02315 -0.01450 -0.00594
28 0.11263 -0.00362 0.00008 0.00549 -0.05579 0.01467
29 -0.04758 0.00067 -0.01293 0.00407 -0.09031 -0.01484
30 0.00196 -0.01968 -0.09419 -0.06152 0.00682 0.00785
31 0.05452 -0.00395 0.00295 -0.00012 -0.02670 0.09719
32 -0.07610 0.00085 -0.00704 0.00387 -0.06690 0.04737
33 0.00052 0.00856 0.03972 0.09476 -0.00182 -0.00105
34 -0.02981 -0.00217 0.00087 0.00195 0.01941 0.06369
35 -0.02387 0.00012 -0.00345 0.00516 -0.05789 0.04972
36 -0.00075 0.01662 0.10382 -0.06455 -0.01420 -0.00410
37 0.08043 -0.03796 0.00944 -0.01001 0.14383 -0.02425
38 0.18060 -0.01135 0.00520 -0.00326 0.04793 0.04361
39 0.01923 0.92682 -0.01704 -0.02079 0.01020 -0.00049
40 -0.00378 0.00092 -0.00604 0.00091 -0.12419 -0.05607
41 -0.01591 0.00226 0.00442 0.00518 -0.03385 0.07164
42 0.00259 -0.05245 -0.23328 0.14131 0.02538 0.00948
43 -0.01010 0.00229 -0.01441 -0.00361 -0.04430 -0.04357
44 0.01866 -0.00086 0.01187 -0.00851 0.11566 -0.01207
45 -0.00709 -0.04664 0.25343 0.18794 -0.01226 -0.02559
46 -0.01103 -0.00040 -0.00531 0.00361 -0.05654 -0.01757
47 -0.00393 -0.00094 0.01751 -0.00403 0.10262 0.10701
48 -0.00454 -0.04550 -0.01344 -0.06283 -0.01258 0.00390
49 0.15714 -0.00521 -0.00860 0.00541 -0.01598 -0.01433
50 0.04697 -0.00132 -0.01485 -0.00188 -0.01964 -0.15521
51 0.00719 -0.01108 0.24241 -0.13547 -0.03598 -0.01237
52 0.15189 -0.00324 -0.00095 0.00518 -0.04623 -0.09378
53 -0.06833 0.00104 -0.00933 0.00616 -0.09664 0.04080
54 0.00069 -0.04522 -0.23567 -0.14365 0.01909 0.01829
55 0.05459 -0.00419 0.00363 -0.00382 -0.02944 0.09589
56 -0.14682 0.00246 -0.00350 0.00083 -0.02355 0.06580
57 0.00040 0.01406 0.00977 0.20046 0.00405 0.00294
19 20 21 22 23 24
Frequency 540.11 597.59 603.30 659.30 739.63 782.28
1 0.04252 -0.02386 -0.09781 -0.00241 0.00063 -0.06399
2 -0.06955 -0.00733 -0.03080 -0.00100 0.00019 -0.00933
3 0.00073 -0.02061 0.00142 0.02607 -0.00727 -0.00179
4 0.01917 -0.01567 -0.05600 0.00475 0.00074 0.00132
5 0.10393 0.00615 0.02720 0.00111 0.00008 -0.02260
6 0.00352 0.04351 -0.01305 -0.17145 -0.01549 -0.00246
7 0.01941 0.00957 0.04730 -0.00106 -0.00041 0.03494
8 0.13304 0.00296 0.00887 -0.00037 0.00141 -0.00497
9 0.00352 0.05808 -0.01243 0.03881 -0.00560 0.00433
10 0.03583 0.02590 0.08382 0.00222 0.00289 0.05040
11 0.02910 0.01781 0.05861 0.00049 0.00081 0.11327
12 -0.00114 -0.09840 0.02832 -0.02522 -0.07889 0.00285
13 -0.08111 0.02191 0.09812 0.00061 -0.00094 -0.00651
14 -0.04807 0.01797 0.06200 -0.00025 0.00041 0.04369
15 -0.00070 0.10658 -0.02405 0.02032 -0.01073 0.00473
16 -0.09158 0.00576 0.00418 -0.00430 0.00303 0.04346
17 -0.03405 0.01791 0.05967 -0.00022 -0.00005 -0.05107
18 -0.00236 -0.09071 0.02665 0.09456 -0.08073 -0.00378
19 -0.01298 -0.01973 -0.06525 0.00403 0.00097 0.13213
20 -0.00987 0.00030 -0.00318 0.00014 -0.00068 -0.06941
21 -0.00125 0.00460 -0.00266 -0.13130 0.02413 0.00619
22 0.00221 0.00302 0.00908 -0.00011 -0.00021 -0.01129
23 -0.00336 0.00042 0.00124 -0.00005 0.00001 0.00094
24 0.00006 -0.00151 0.00078 0.00177 0.00049 -0.00037
25 0.05369 -0.01188 -0.02523 -0.00157 0.00084 0.04408
26 -0.03665 -0.01263 -0.05315 -0.00099 -0.00077 -0.02829
27 0.00067 0.05417 -0.01900 0.06310 -0.01033 0.00070
28 0.05078 -0.00676 -0.02803 0.00283 -0.00226 0.01708
29 -0.01164 -0.03108 -0.10420 0.00182 0.00012 0.07589
30 0.00311 -0.09107 0.02641 -0.04313 0.06543 0.00251
31 -0.00632 0.00285 0.02839 -0.00076 -0.00042 -0.11701
32 -0.02883 -0.01658 -0.05122 0.00061 -0.00063 -0.00839
33 -0.00157 0.08516 -0.02374 0.04559 0.00110 -0.00311
34 -0.06682 -0.00135 -0.01984 -0.00283 -0.00321 -0.02211
35 0.02562 0.00192 0.01260 0.00082 -0.00144 -0.04783
36 -0.00354 -0.07330 0.01778 0.05202 0.08817 -0.00158
37 -0.13257 -0.03794 -0.15513 -0.00383 -0.00145 -0.03849
38 -0.14925 -0.01300 -0.05443 -0.00144 -0.00035 0.00413
39 -0.00916 -0.02988 -0.00313 0.05811 0.03574 -0.00287
40 0.05111 0.01668 0.08648 -0.00899 -0.01470 -0.02345
41 0.15160 0.00937 0.03692 -0.00051 -0.00046 -0.03799
42 0.00356 0.09049 -0.01634 0.29396 0.37139 -0.01409
43 0.15277 0.01564 0.03724 0.00330 -0.01049 0.04154
44 -0.03017 0.02602 0.08571 0.00103 -0.00169 0.12227
45 -0.00424 -0.17676 0.04732 -0.06337 0.31456 -0.01466
46 -0.07694 0.01688 0.10315 0.00527 -0.01785 -0.00163
47 -0.12158 0.00529 0.01435 -0.00108 -0.00156 0.03709
48 -0.00349 0.26476 -0.06623 -0.10245 0.45638 -0.01641
49 0.06819 0.00350 0.04208 -0.00548 0.00805 -0.08420
50 -0.02847 -0.00149 -0.01479 -0.00151 -0.00048 -0.11285
51 0.00237 0.17112 -0.05157 0.16479 -0.23978 -0.00917
52 0.05401 -0.01093 -0.05261 0.00591 0.00927 0.07477
53 -0.01501 -0.02918 -0.09467 0.00288 0.00129 0.04236
54 0.00707 -0.11566 0.03286 -0.15773 -0.24604 -0.00491
55 -0.00360 -0.00417 0.02771 0.00328 0.01179 -0.11633
56 -0.12403 -0.01183 -0.04158 -0.00061 0.00024 -0.05762
57 0.00041 0.26069 -0.07084 -0.06906 -0.34260 -0.01216
25 26 27 28 29 30
Frequency 793.34 817.85 829.74 875.67 897.55 927.46
1 -0.00214 -0.01405 -0.00198 0.00196 0.07618 0.00091
2 -0.00014 0.00510 0.00012 0.00030 0.00228 -0.00005
3 -0.00940 -0.00005 -0.01579 -0.01308 0.00249 0.00206
4 -0.00083 -0.00374 -0.00309 -0.00271 -0.01319 0.00047
5 -0.00076 0.05650 -0.00129 -0.00002 0.02479 0.00057
6 0.03138 -0.00144 0.10616 0.04888 0.00138 -0.01936
7 0.00349 -0.05139 0.00344 0.00231 -0.04368 0.00083
8 0.00033 0.11034 0.00075 0.00198 -0.00035 -0.00169
9 -0.05069 -0.00004 -0.06054 -0.11990 -0.00162 0.00395
10 0.00313 -0.03145 0.00129 -0.00198 -0.05217 -0.00045
11 0.00388 -0.07124 0.00301 -0.00087 -0.06359 -0.00072
12 -0.03823 -0.00036 0.00804 0.03331 -0.00357 -0.00716
13 0.00034 0.05479 -0.00098 -0.00048 0.13673 -0.00003
14 0.00201 -0.02397 0.00028 -0.00066 0.04514 0.00085
15 -0.05321 -0.00025 -0.05445 0.08330 0.00467 0.01193
16 -0.00052 0.08616 -0.00324 0.00240 0.00302 0.00017
17 -0.00205 -0.02630 -0.00232 0.00002 0.03892 0.00127
18 0.07077 0.00583 0.11895 -0.05108 0.00241 -0.01843
19 0.00480 0.10215 0.00482 -0.00079 -0.05099 0.00101
20 -0.00242 0.02066 -0.00098 0.00022 -0.01831 0.00004
21 -0.00402 0.00214 -0.06891 0.02200 -0.00228 -0.02754
22 -0.00030 -0.00742 -0.00017 -0.00000 0.00170 -0.00003
23 0.00004 0.00112 0.00003 -0.00000 -0.00023 -0.00002
24 -0.00061 -0.00024 0.00097 -0.00023 0.00008 0.00101
25 0.00260 -0.03148 -0.00233 -0.00028 0.05424 -0.00226
26 -0.00067 0.09169 -0.00025 0.00133 -0.07716 -0.00255
27 -0.02729 0.00010 0.06250 -0.00953 0.00091 0.12074
28 0.00225 -0.04136 -0.00067 -0.00015 0.04272 0.00090
29 0.00202 -0.08163 0.00088 -0.00047 0.04841 -0.00028
30 -0.06243 -0.00063 0.00876 0.00871 0.00136 -0.02594
31 -0.00351 -0.05423 -0.00233 0.00031 -0.10692 0.00072
32 0.00012 -0.07175 -0.00004 -0.00071 -0.01394 0.00079
33 -0.04653 -0.00442 0.05889 -0.00624 -0.00125 -0.07997
34 -0.00075 0.02506 0.00638 -0.00066 -0.07087 -0.00241
35 -0.00152 -0.02987 -0.00061 -0.00011 0.02032 0.00136
36 0.02014 0.00205 -0.14339 0.01215 -0.00666 0.04162
37 -0.00276 -0.06730 -0.00091 0.00064 -0.00270 -0.00103
38 -0.00019 -0.02042 0.00072 -0.00028 -0.03348 -0.00101
39 0.01328 -0.00711 -0.01019 0.01182 0.00397 0.00217
40 -0.01268 0.03537 -0.00540 -0.02299 0.00029 0.00128
41 -0.00274 0.16579 -0.00128 -0.00040 0.02813 -0.00159
42 0.34136 -0.00292 0.13174 0.62689 -0.00283 0.01247
43 -0.01089 0.02914 -0.00249 0.00531 -0.18809 -0.00427
44 0.00136 -0.09952 0.00091 0.00052 0.00892 0.00010
45 0.35761 -0.00403 0.17925 -0.17557 0.00432 0.02290
46 -0.01137 0.05423 -0.00533 0.01992 0.13147 0.00109
47 0.00061 0.09039 -0.00125 0.00379 0.14180 0.00163
48 0.26538 0.00535 0.07229 -0.47659 0.00878 -0.03620
49 -0.01411 -0.01873 0.00503 -0.00031 0.04152 0.02553
50 -0.00514 0.09527 -0.00057 0.00160 -0.08700 0.00070
51 0.32070 -0.00236 -0.22181 0.00975 0.00338 -0.68342
52 -0.01385 0.09471 0.01095 0.00234 0.06108 -0.00539
53 -0.00180 -0.15632 0.00245 -0.00121 0.03551 -0.00028
54 0.46023 -0.00268 -0.32061 -0.01907 0.00185 0.11271
55 -0.01737 -0.05461 0.00272 0.00033 -0.10799 -0.01842
56 -0.00200 -0.02487 0.00217 -0.00147 -0.16179 -0.00273
57 0.34565 0.00103 -0.08438 -0.00746 -0.01312 0.45881
31 32 33 34 35 36
Frequency 977.19 990.55 1077.80 1099.12 1121.71 1176.13
1 -0.00050 -0.00031 0.06322 -0.01470 0.05300 0.02863
2 0.00006 -0.00006 0.00536 -0.00382 0.01119 0.02529
3 -0.00077 -0.00066 0.00231 -0.00058 0.00195 0.00134
4 0.00116 -0.00076 -0.05970 0.01371 -0.04037 -0.02666
5 -0.00159 0.00042 0.04722 -0.02035 0.00749 0.05859
6 -0.00487 0.00836 -0.00202 0.00045 -0.00140 -0.00093
7 -0.00147 0.00040 0.08872 -0.00680 -0.10184 -0.00425
8 0.00162 0.00064 -0.08989 0.00520 -0.00935 -0.05847
9 -0.03255 0.00058 0.00193 -0.00030 -0.00369 -0.00052
10 -0.00230 0.00014 -0.04130 -0.00247 0.05010 0.02455
11 0.00087 -0.00048 -0.01807 -0.00660 0.05622 0.00494
12 0.10965 -0.00875 0.00037 -0.00017 0.00194 0.00102
13 0.00431 -0.00099 -0.04510 -0.00827 0.08703 -0.01600
14 0.00037 -0.00038 0.02824 -0.02336 -0.04016 0.01843
15 -0.08173 0.01232 -0.00288 -0.00010 0.00274 -0.00049
16 -0.00011 0.00042 -0.01290 -0.01330 -0.04761 0.00680
17 0.00036 0.00060 0.02090 0.03735 -0.01423 -0.05963
18 0.00046 -0.01220 -0.00019 -0.00033 -0.00144 -0.00007
19 -0.00279 0.00307 0.12601 0.02661 0.08237 -0.04357
20 0.00000 0.00110 -0.01784 0.03377 -0.00186 -0.00298
21 -0.00398 0.00066 0.00447 0.00119 0.00269 -0.00154
22 0.00015 -0.00020 -0.00412 -0.00229 -0.00225 0.00106
23 0.00001 -0.00002 -0.00021 -0.00139 0.00036 0.00001
24 0.00005 0.00024 -0.00009 -0.00008 -0.00005 0.00001
25 0.00098 -0.00023 0.00173 0.13765 -0.01177 -0.01123
26 -0.00197 0.00007 0.00358 -0.05038 0.01818 0.00044
27 0.00933 0.04228 -0.00083 0.00373 -0.00028 -0.00033
28 0.00148 0.00081 -0.04983 -0.08506 -0.02222 0.04706
29 0.00205 -0.00238 -0.05701 -0.05992 -0.02743 -0.04021
30 -0.01360 -0.10360 -0.00147 -0.00220 -0.00103 0.00164
31 -0.00216 -0.00254 0.02884 -0.07916 0.04564 -0.03826
32 0.00012 -0.00015 0.00013 0.04390 0.01459 0.05268
33 0.00321 0.09072 0.00100 -0.00307 0.00154 -0.00101
34 0.00036 0.00052 -0.06134 0.03101 -0.04756 0.01924
35 -0.00172 -0.00003 0.07657 0.01979 0.02733 -0.01058
36 0.01207 -0.01142 -0.00306 0.00134 -0.00247 0.00081
37 0.00338 -0.00069 -0.17432 0.06838 -0.04721 -0.33236
38 0.00207 -0.00037 -0.10378 0.03356 -0.03358 -0.14246
39 0.00369 -0.00011 -0.00267 0.00275 0.00116 -0.01354
40 -0.01339 0.00346 0.26772 -0.02028 -0.44127 -0.12431
41 -0.00088 0.00203 0.01951 -0.00040 -0.21566 -0.13637
42 0.19072 -0.01679 0.01620 0.00021 -0.01973 -0.00463
43 0.02569 -0.00081 -0.24427 0.03300 -0.02673 0.01007
44 0.00532 -0.00161 0.08578 -0.02230 0.10152 0.01162
45 -0.67121 0.05480 -0.02464 0.00070 0.00504 -0.00091
46 -0.01686 0.00210 -0.05492 -0.00153 0.10725 -0.01950
47 -0.00483 -0.00013 0.11335 -0.11075 -0.38146 0.10468
48 0.50262 -0.07041 0.00984 -0.00435 0.00566 0.00006
49 0.00305 0.01318 -0.04153 0.44527 -0.06850 0.01533
50 -0.00186 0.00213 -0.02468 0.13395 -0.02092 0.01875
51 -0.04945 -0.25690 0.00549 0.02434 -0.00323 0.00021
52 -0.00208 -0.02336 -0.12068 -0.21446 -0.09574 0.47919
53 0.00163 -0.00597 -0.01936 0.00264 0.00876 -0.26855
54 0.08202 0.60268 -0.01115 -0.01958 -0.00261 0.01466
55 -0.00111 0.01985 0.02549 -0.09327 0.04262 -0.04875
56 -0.00039 0.00722 -0.03674 0.37495 -0.00535 0.46216
57 -0.02630 -0.54702 0.00084 0.00018 0.00576 -0.00288
37 38 39 40 41 42
Frequency 1193.36 1221.72 1238.82 1265.18 1298.05 1373.02
1 0.02329 -0.00295 0.00772 -0.00611 -0.07797 -0.01508
2 0.01301 0.02402 0.01275 0.04220 -0.00907 -0.01711
3 0.00099 0.00020 0.00040 0.00028 -0.00282 -0.00069
4 -0.02426 0.02189 0.00016 0.03658 0.16292 0.02428
5 0.01042 0.03997 0.00123 0.01458 0.02870 0.02795
6 -0.00097 0.00080 -0.00006 0.00114 0.00624 0.00109
7 -0.01411 0.01528 -0.02539 0.01761 0.05978 0.02822
8 -0.02905 -0.00422 0.02901 -0.01375 0.01516 0.00135
9 -0.00077 0.00065 -0.00076 0.00051 0.00234 0.00102
10 0.04654 -0.01322 0.01150 -0.03026 -0.03394 -0.00602
11 -0.03144 0.02996 -0.03413 -0.02392 -0.04194 -0.00098
12 0.00175 -0.00054 0.00023 -0.00126 -0.00169 -0.00028
13 -0.02540 0.02249 0.02807 -0.04256 0.03326 -0.03828
14 0.03533 -0.00895 0.05174 -0.02176 -0.01368 -0.03332
15 -0.00073 0.00074 0.00133 -0.00136 0.00112 -0.00147
16 0.03053 0.02780 -0.07875 0.04277 -0.08222 0.13671
17 -0.01035 -0.11560 0.00518 0.11682 -0.00331 -0.02505
18 0.00119 0.00040 -0.00273 0.00194 -0.00322 0.00485
19 0.01082 -0.05490 0.04402 -0.00870 0.02270 -0.00462
20 0.02988 -0.00210 0.06848 0.01249 -0.00287 0.14460
21 0.00053 -0.00200 0.00191 -0.00011 0.00090 0.00052
22 -0.00028 0.00135 -0.00067 -0.00045 -0.00001 -0.00040
23 -0.00040 0.00023 -0.00067 0.00003 -0.00047 -0.00016
24 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00005
25 0.00146 -0.00225 0.00728 0.02151 0.01683 -0.03783
26 -0.01281 0.04117 -0.03757 -0.02950 0.01125 -0.07377
27 0.00000 0.00048 0.00002 0.00042 0.00054 -0.00158
28 -0.01152 -0.00377 0.01504 -0.01073 -0.01416 0.06143
29 0.00082 0.03184 0.01375 0.03069 -0.01567 -0.06389
30 -0.00044 -0.00009 0.00047 -0.00032 -0.00064 0.00178
31 0.00741 0.01836 0.04239 -0.03255 0.01687 -0.02916
32 0.00372 -0.00096 0.01008 -0.05548 -0.01330 0.06857
33 0.00023 0.00062 0.00133 -0.00129 0.00070 -0.00075
34 -0.04157 0.00741 -0.01650 0.08690 -0.02526 -0.08098
35 -0.00926 -0.07359 -0.15773 -0.00682 0.03998 -0.00440
36 -0.00159 0.00029 -0.00155 0.00331 -0.00055 -0.00243
37 -0.16060 -0.33185 -0.13568 -0.51462 -0.03219 0.13041
38 -0.07244 -0.12911 -0.05371 -0.19801 0.01153 0.05077
39 -0.00631 -0.01501 -0.00586 -0.02346 -0.00457 0.00466
40 -0.27104 0.01059 0.18373 -0.12017 -0.34275 -0.09728
41 -0.18799 -0.01226 0.15891 -0.10456 -0.23994 -0.07593
42 -0.01067 0.00051 0.00668 -0.00318 -0.00929 -0.00244
43 0.52331 -0.33714 -0.02291 0.04425 -0.20956 -0.14464
44 -0.27721 0.19654 -0.01637 -0.06437 0.04766 0.06986
45 0.01559 -0.00986 -0.00035 -0.00023 -0.01029 -0.00588
46 -0.04795 0.02724 0.02752 -0.02803 0.01826 -0.03253
47 0.47365 -0.00336 0.03939 -0.35421 0.30149 -0.14218
48 -0.00012 0.00168 0.00032 -0.00738 0.00166 -0.00365
49 0.10960 0.36456 -0.26238 -0.16699 -0.13128 -0.11552
50 0.05307 0.26942 -0.20620 -0.14492 -0.07733 -0.12433
51 0.00492 0.01173 -0.00919 -0.00476 -0.00366 -0.00294
52 -0.26794 -0.29532 -0.22579 -0.04639 0.00442 -0.11512
53 0.13582 0.18681 0.14171 0.05096 -0.02374 0.02574
54 -0.00924 -0.00658 -0.00811 -0.00188 -0.00079 -0.00546
55 0.01118 0.02732 0.03661 -0.02733 0.01797 -0.02972
56 -0.16341 -0.14280 0.38600 -0.14754 0.07241 -0.04338
57 -0.00025 -0.00004 0.00803 -0.00445 0.00010 -0.00348
43 44 45 46 47 48
Frequency 1387.13 1428.59 1475.97 1498.06 1543.76 1604.14
1 -0.01017 0.02976 0.00010 0.01447 -0.00383 0.01059
2 -0.01060 0.00315 0.03024 -0.00074 0.01823 -0.00080
3 -0.00051 0.00109 0.00030 0.00049 0.00004 0.00036
4 -0.00790 -0.08856 0.04748 -0.06312 0.06026 -0.08445
5 0.09357 -0.02843 -0.11062 -0.01026 -0.05728 -0.02386
6 0.00027 -0.00347 0.00105 -0.00237 0.00187 -0.00321
7 -0.06041 0.01857 -0.03447 0.01538 -0.08998 0.11373
8 -0.06382 0.02750 0.01341 0.06033 -0.02141 0.04296
9 -0.00249 0.00081 -0.00116 0.00083 -0.00333 0.00427
10 0.07802 0.02081 -0.01956 0.08559 0.06567 -0.11402
11 -0.03616 0.05484 0.05200 -0.04092 0.01795 0.04299
12 0.00251 0.00107 -0.00043 0.00294 0.00240 -0.00376
13 -0.02378 -0.00050 0.03734 -0.04084 -0.01306 0.05773
14 0.05832 -0.10896 -0.04441 -0.06584 -0.06362 -0.02734
15 -0.00041 -0.00055 0.00112 -0.00173 -0.00070 0.00181
16 -0.07104 0.03659 -0.02936 -0.01052 -0.02431 -0.08465
17 -0.06783 -0.02604 -0.04449 0.09928 0.04476 -0.02405
18 -0.00279 0.00124 -0.00151 0.00037 -0.00080 -0.00318
19 0.00565 -0.06862 0.00485 0.04078 0.03415 0.03544
20 0.07004 0.02731 0.07198 0.00933 -0.01352 0.03859
21 0.00058 -0.00236 0.00051 0.00143 0.00114 0.00141
22 0.00008 0.00077 -0.00012 -0.00033 0.00028 0.00032
23 -0.00076 -0.00033 -0.00062 -0.00006 0.00029 -0.00013
24 -0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00003
25 0.02176 0.09361 0.03463 -0.04400 -0.09233 -0.07145
26 -0.01860 0.04732 -0.02963 -0.06567 -0.01340 -0.03356
27 0.00063 0.00365 0.00111 -0.00191 -0.00330 -0.00272
28 -0.01380 -0.02121 -0.07083 -0.03657 0.12312 0.07566
29 -0.02201 0.00391 -0.02458 0.04387 -0.03609 -0.02661
30 -0.00064 -0.00070 -0.00262 -0.00115 0.00405 0.00248
31 -0.04916 -0.01064 0.01859 0.01943 -0.05463 -0.04473
32 0.00307 -0.07417 0.09955 0.03047 -0.02622 0.02455
33 -0.00161 -0.00077 0.00106 0.00072 -0.00183 -0.00136
34 0.14497 0.03257 -0.00589 0.02391 0.01764 0.10027
35 0.02403 0.03777 0.01767 -0.07919 0.08043 -0.00063
36 0.00547 0.00184 -0.00011 0.00046 0.00103 0.00336
37 0.16149 0.00896 -0.28358 0.03582 -0.15121 0.01593
38 0.07012 -0.00611 -0.10624 0.01056 -0.05510 0.00500
39 0.00606 0.00129 -0.01147 0.00200 -0.00704 0.00225
40 0.03594 -0.06753 0.20791 -0.18985 0.17550 -0.11929
41 -0.00472 -0.01891 0.16216 -0.05495 0.14246 -0.09644
42 0.00125 -0.00486 0.00727 -0.00863 0.00596 -0.00450
43 -0.12048 -0.13195 0.08307 -0.32069 -0.07126 0.12658
44 0.06512 0.13568 0.00761 0.16641 0.09469 -0.07860
45 -0.00375 -0.00116 0.00463 -0.00942 -0.00010 0.00329
46 -0.02098 -0.01830 0.03485 -0.06301 -0.02573 0.06025
47 0.02271 0.32226 0.14468 0.25928 0.19792 0.01797
48 -0.00310 0.00043 0.00264 -0.00391 -0.00107 0.00460
49 -0.11538 -0.33089 -0.06063 0.20292 0.07919 0.06428
50 -0.10477 -0.21121 -0.09494 0.07791 0.09439 0.04658
51 -0.00281 -0.01271 -0.00115 0.00776 0.00215 0.00220
52 -0.05453 -0.15440 0.21305 0.21793 -0.19891 -0.08016
53 -0.00439 0.07042 -0.17936 -0.08672 0.13308 0.05285
54 -0.00335 -0.00461 0.00459 0.00701 -0.00465 -0.00220
55 -0.04428 -0.01663 0.02708 0.02621 -0.06480 -0.05079
56 -0.31155 0.16930 -0.34144 -0.14098 0.13336 -0.04289
57 -0.00547 -0.00159 0.00189 0.00307 -0.00381 -0.00279
49 50 51 52 53 54
Frequency 1636.93 1663.91 3153.53 3176.35 3191.62 3208.82
1 0.00445 0.01147 -0.00021 0.00023 -0.00013 0.00021
2 0.00707 0.01674 -0.00027 0.00001 -0.00010 -0.00037
3 0.00022 0.00056 -0.00001 0.00001 -0.00001 0.00000
4 -0.02220 -0.02501 0.00281 -0.00006 0.00144 0.00054
5 -0.05717 -0.12906 0.00196 -0.00008 0.00076 0.00014
6 -0.00113 -0.00161 0.00011 -0.00000 0.00006 0.00002
7 0.02400 0.03493 0.03655 0.00146 0.01908 -0.00598
8 0.05435 0.08610 -0.06295 -0.00233 -0.02951 0.01063
9 0.00111 0.00164 0.00101 0.00004 0.00054 -0.00016
10 0.03959 0.05290 0.01463 -0.00336 -0.03170 0.00505
11 -0.05472 -0.08121 0.03259 -0.00631 -0.06296 0.00629
12 0.00124 0.00166 0.00068 -0.00015 -0.00146 0.00021
13 -0.02608 -0.02947 -0.00900 0.00119 0.00266 -0.05158
14 0.04923 0.11597 -0.00134 0.00014 0.00167 -0.00186
15 -0.00066 -0.00046 -0.00033 0.00004 0.00010 -0.00185
16 -0.00753 0.00229 -0.00028 -0.00024 0.00025 0.00018
17 0.02960 -0.08622 -0.00011 0.00013 -0.00043 0.00128
18 -0.00008 -0.00028 -0.00003 -0.00001 0.00000 0.00001
19 -0.03127 0.00596 -0.00035 0.00123 -0.00185 -0.00125
20 -0.09898 0.04756 -0.00007 0.00121 -0.00058 -0.00111
21 -0.00156 0.00043 -0.00001 0.00005 -0.00006 -0.00005
22 0.00015 -0.00000 0.00001 -0.00003 -0.00001 0.00002
23 0.00030 -0.00023 0.00001 0.00000 -0.00003 0.00006
24 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000
25 0.05091 -0.01976 -0.00168 0.01911 -0.01231 -0.01794
26 0.09493 -0.03027 0.00264 -0.03527 0.02161 0.02830
27 0.00217 -0.00077 -0.00004 0.00051 -0.00033 -0.00050
28 0.06070 -0.01121 0.00123 0.03052 0.00403 0.01482
29 -0.10491 0.03171 0.00255 0.06143 0.00768 0.03066
30 0.00186 -0.00033 0.00005 0.00132 0.00017 0.00065
31 -0.04080 0.00495 -0.00089 -0.01681 0.00882 0.04294
32 0.13084 -0.06620 0.00002 -0.00197 -0.00005 -0.00017
33 -0.00083 -0.00009 -0.00003 -0.00059 0.00030 0.00148
34 0.00237 -0.00412 -0.00042 -0.00017 0.00011 -0.00055
35 -0.03354 0.09553 0.00017 0.00022 -0.00014 -0.00076
36 0.00016 0.00031 -0.00002 -0.00002 0.00001 -0.00001
37 -0.05191 -0.11495 -0.00592 -0.00004 -0.00128 -0.00067
38 -0.02174 -0.04744 0.00207 0.00160 0.00003 0.00236
39 -0.00236 -0.00482 -0.00010 0.00004 -0.00003 -0.00004
40 -0.09934 -0.12781 -0.44234 -0.01493 -0.21093 0.08055
41 -0.01554 -0.00534 0.72276 0.02386 0.33850 -0.13154
42 -0.00445 -0.00582 -0.01285 -0.00044 -0.00612 0.00231
43 -0.11204 -0.13741 -0.19069 0.03690 0.37013 -0.05258
44 0.01725 0.00687 -0.37842 0.07178 0.72000 -0.09819
45 -0.00427 -0.00531 -0.00853 0.00176 0.01769 -0.00255
46 -0.02503 -0.02001 0.11169 -0.01713 -0.05732 0.59020
47 -0.04233 -0.14820 0.00511 -0.00117 -0.00596 0.02934
48 -0.00265 -0.00285 0.00365 -0.00063 -0.00226 0.02181
49 -0.17456 0.04870 0.01697 -0.24207 0.14287 0.19893
50 -0.03189 0.00850 -0.02764 0.40109 -0.23364 -0.32518
51 -0.00650 0.00182 0.00039 -0.00693 0.00377 0.00551
52 -0.17781 0.03529 -0.01407 -0.36986 -0.04098 -0.17629
53 0.00842 0.01145 -0.02686 -0.70937 -0.07654 -0.33606
54 -0.00720 0.00171 -0.00054 -0.01603 -0.00157 -0.00787
55 -0.03936 0.00128 0.01404 0.21302 -0.09068 -0.48272
56 -0.17259 0.10655 0.00033 0.00681 -0.00059 -0.00910
57 -0.00468 0.00047 0.00057 0.00726 -0.00279 -0.01669
55 56 57
Frequency 3220.84 3233.38 3821.89
1 -0.00043 -0.00104 0.02579
2 -0.00007 0.00013 -0.05417
3 -0.00001 -0.00003 0.00026
4 0.00036 0.00132 0.00127
5 0.00056 0.00054 -0.00158
6 0.00002 0.00005 0.00003
7 0.00437 -0.00121 -0.00075
8 -0.00628 0.00092 0.00062
9 0.00013 -0.00004 -0.00002
10 -0.00504 0.00657 0.00018
11 -0.01088 0.01609 -0.00068
12 -0.00024 0.00032 0.00001
13 -0.01087 0.06219 -0.00015
14 -0.00037 0.00186 0.00024
15 -0.00039 0.00223 -0.00000
16 0.00048 0.00042 0.00036
17 -0.00024 -0.00167 0.00007
18 0.00001 0.00001 0.00001
19 0.00086 -0.00051 -0.00013
20 0.00103 0.00044 0.00033
21 0.00004 -0.00002 -0.00000
22 -0.00009 -0.00008 -0.00003
23 0.00003 -0.00009 -0.00001
24 -0.00000 -0.00000 -0.00000
25 0.02891 -0.00839 0.00034
26 -0.04820 0.01490 0.00015
27 0.00079 -0.00023 0.00001
28 -0.01121 0.00925 0.00009
29 -0.01613 0.01976 -0.00031
30 -0.00047 0.00041 0.00000
31 0.05254 0.04275 0.00025
32 0.00053 -0.00014 0.00002
33 0.00182 0.00148 0.00001
34 -0.00010 0.00047 0.00034
35 -0.00138 -0.00103 0.00066
36 -0.00001 -0.00000 0.00001
37 0.00006 -0.00015 -0.41020
38 -0.00409 -0.00637 0.87560
39 -0.00005 -0.00009 -0.00423
40 -0.05169 0.00489 0.00248
41 0.08348 -0.00726 -0.00158
42 -0.00148 0.00012 -0.00004
43 0.06364 -0.08684 -0.00017
44 0.12502 -0.17199 0.00058
45 0.00304 -0.00403 0.00002
46 0.12575 -0.72668 -0.00667
47 0.00580 -0.03499 -0.00064
48 0.00460 -0.02675 -0.00058
49 -0.34425 0.10091 -0.00105
50 0.56117 -0.16235 0.00182
51 -0.00990 0.00315 -0.00008
52 0.11390 -0.11437 0.00078
53 0.20962 -0.21971 0.00156
54 0.00555 -0.00542 0.00015
55 -0.61387 -0.49577 -0.00444
56 -0.01535 -0.01136 -0.00016
57 -0.02202 -0.01798 -0.00017
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -94.908 || 0.272 0.277 0.045
2 -39.725 || 0.021 0.022 0.011
3 -16.298 || 0.095 -0.063 -0.026
4 -2.991 || -0.012 0.014 0.015
5 15.900 || 0.003 -0.016 0.089
6 24.741 || -0.029 0.016 -0.017
7 79.184 || 0.039 -0.026 -0.020
8 166.863 || 0.062 0.105 -0.024
9 174.743 || 0.002 -0.020 0.332
10 198.609 || -0.000 0.036 0.050
11 262.656 || -0.159 -0.294 -0.266
12 270.069 || 0.026 -0.039 0.435
13 330.687 || 0.288 -0.002 0.029
14 354.071 || 0.046 -0.040 1.338
15 476.267 || -0.015 -0.005 -0.002
16 487.267 || 0.047 0.022 -0.018
17 491.535 || -0.190 -0.019 -0.009
18 511.209 || 0.154 -0.010 0.006
19 540.106 || -0.486 0.094 -0.023
20 597.588 || 0.015 -0.009 0.202
21 603.296 || -0.246 0.248 -0.068
22 659.303 || -0.082 -0.013 0.083
23 739.627 || 0.013 -0.007 0.265
24 782.284 || 1.195 -0.376 -0.011
25 793.340 || 0.048 -0.001 1.413
26 817.851 || 0.119 -0.115 -0.012
27 829.737 || -0.044 0.029 0.002
28 875.666 || -0.034 -0.057 0.111
29 897.548 || 0.927 -0.331 0.019
30 927.457 || 0.022 0.043 -0.007
31 977.193 || 0.041 -0.043 0.052
32 990.554 || -0.033 0.042 -0.105
33 1077.802 || -0.596 -0.009 -0.012
34 1099.117 || 0.345 -0.133 0.006
35 1121.714 || 0.242 -0.054 0.020
36 1176.127 || -1.250 0.115 -0.047
37 1193.361 || -0.468 -0.048 -0.018
38 1221.717 || -0.929 0.230 -0.031
39 1238.823 || -0.151 0.009 -0.002
40 1265.179 || 1.157 0.228 0.047
41 1298.052 || 1.713 -0.381 0.055
42 1373.022 || 0.019 0.134 0.002
43 1387.131 || -0.406 0.512 -0.008
44 1428.590 || -1.536 0.563 -0.047
45 1475.965 || 0.007 -0.347 -0.000
46 1498.060 || -0.393 0.098 -0.014
47 1543.757 || 0.806 0.478 0.028
48 1604.145 || -0.720 -0.119 -0.024
49 1636.933 || 1.167 0.342 0.044
50 1663.908 || -0.531 -0.411 -0.022
51 3153.527 || 0.775 0.002 0.028
52 3176.346 || 0.416 0.091 0.016
53 3191.622 || 0.120 -0.006 0.003
54 3208.816 || 0.166 -0.289 0.004
55 3220.843 || 0.187 -0.596 0.002
56 3233.385 || 0.620 0.052 0.017
57 3821.895 || -1.604 0.259 -0.050
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -94.908 || 0.006630 0.153 6.463 3.280
2 -39.725 || 0.000046 0.001 0.045 0.023
3 -16.298 || 0.000591 0.014 0.576 0.292
4 -2.991 || 0.000025 0.001 0.025 0.013
5 15.900 || 0.000352 0.008 0.343 0.174
6 24.741 || 0.000061 0.001 0.059 0.030
7 79.184 || 0.000114 0.003 0.111 0.056
8 166.863 || 0.000668 0.015 0.651 0.330
9 174.743 || 0.004802 0.111 4.681 2.376
10 198.609 || 0.000164 0.004 0.160 0.081
11 262.656 || 0.007892 0.182 7.693 3.905
12 270.069 || 0.008313 0.192 8.104 4.113
13 330.687 || 0.003627 0.084 3.536 1.795
14 354.071 || 0.077801 1.795 75.844 38.494
15 476.267 || 0.000011 0.000 0.011 0.005
16 487.267 || 0.000133 0.003 0.130 0.066
17 491.535 || 0.001578 0.036 1.538 0.781
18 511.209 || 0.001028 0.024 1.002 0.509
19 540.106 || 0.010656 0.246 10.388 5.272
20 597.588 || 0.001787 0.041 1.742 0.884
21 603.296 || 0.005480 0.126 5.342 2.711
22 659.303 || 0.000601 0.014 0.586 0.297
23 739.627 || 0.003064 0.071 2.987 1.516
24 782.284 || 0.067984 1.568 66.274 33.637
25 793.340 || 0.086640 1.999 84.461 42.867
26 817.851 || 0.001190 0.027 1.160 0.589
27 829.737 || 0.000118 0.003 0.115 0.058
28 875.666 || 0.000722 0.017 0.704 0.357
29 897.548 || 0.041973 0.968 40.917 20.767
30 927.457 || 0.000102 0.002 0.099 0.050
31 977.193 || 0.000272 0.006 0.265 0.134
32 990.554 || 0.000599 0.014 0.584 0.296
33 1077.802 || 0.015410 0.356 15.023 7.625
34 1099.117 || 0.005922 0.137 5.773 2.930
35 1121.714 || 0.002690 0.062 2.622 1.331
36 1176.127 || 0.068426 1.579 66.705 33.855
37 1193.361 || 0.009624 0.222 9.382 4.762
38 1221.717 || 0.039705 0.916 38.706 19.645
39 1238.823 || 0.000994 0.023 0.969 0.492
40 1265.179 || 0.060371 1.393 58.852 29.870
41 1298.052 || 0.133623 3.083 130.263 66.113
42 1373.022 || 0.000797 0.018 0.777 0.394
43 1387.131 || 0.018487 0.427 18.022 9.147
44 1428.590 || 0.116144 2.680 113.223 57.465
45 1475.965 || 0.005229 0.121 5.097 2.587
46 1498.060 || 0.007105 0.164 6.926 3.515
47 1543.757 || 0.038098 0.879 37.140 18.850
48 1604.145 || 0.023125 0.534 22.543 11.441
49 1636.933 || 0.064143 1.480 62.530 31.736
50 1663.908 || 0.019555 0.451 19.063 9.675
51 3153.527 || 0.026054 0.601 25.398 12.891
52 3176.346 || 0.007856 0.181 7.658 3.887
53 3191.622 || 0.000623 0.014 0.607 0.308
54 3208.816 || 0.004817 0.111 4.696 2.383
55 3220.843 || 0.016897 0.390 16.472 8.360
56 3233.385 || 0.016815 0.388 16.392 8.320
57 3821.895 || 0.114515 2.642 111.635 56.659
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.2632D-34
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.96054D+01
2 -9.23109D+00 3.51884D+01
3 8.80392D-01 5.27348D-02 1.67466D+00
4 -2.01060D+01 3.55697D-01 -5.98372D-01 5.48365D+01
5 -3.31493D+00 -8.08230D+00 -1.62463D-01 3.05272D+00 5.92848D+01
6 -6.32962D-01 -1.88570D-02 -3.01634D+00 1.58766D+00 3.57930D-01 1.30725D+01
7 -3.73889D+00 -3.44988D+00 -1.74411D-01 -1.34734D+01 -3.52831D+00 -3.13698D-01 5.65073D+01
8 -7.86877D-01 9.66865D-02 -3.93746D-02 -9.58377D+00 -2.67422D+01 -4.48384D-01 -1.15819D+00 6.10565D+01
9 -2.32311D-01 -1.52886D-01 7.15032D-01 -2.85306D-01 -1.91912D-01 -5.33095D+00 1.71041D+00 2.22790D-01 9.77676D+00
10 4.85118D-01 3.62056D-01 -8.55763D-03 -2.76764D+00 -6.87716D+00 -1.47185D-01 -2.49748D+01 2.08685D+00 -7.16790D-01 5.50676D+01
11 1.22639D-01 -4.08270D-01 3.39073D-03 -2.99644D+00 2.41119D+00 -9.56586D-02 -3.06161D+00 -1.06118D+01 -1.38494D-01 1.65883D-01
12 3.59531D-02 1.59785D-02 6.11537D-01 -2.02540D-01 -3.16265D-01 1.39107D-01 -7.52777D-01 4.73304D-02 -4.69053D+00 1.62026D+00
13 -2.48438D-01 1.36655D-02 -5.34876D-03 1.14656D-01 4.54862D-01 5.16556D-03 -3.47420D+00 2.05410D+00 -1.41969D-01 -1.67591D+01
14 -4.28231D-02 3.90148D-01 1.00402D-02 2.56041D-02 -4.92456D+00 -1.11202D-02 5.40151D+00 2.69906D+00 2.08655D-01 7.19902D+00
15 7.75010D-03 5.69010D-03 -9.24999D-02 1.31814D-02 -1.07223D-02 -1.46267D-01 -1.51488D-01 7.53020D-02 6.83930D-01 -3.81631D-01
16 8.97917D-02 -1.40834D-01 -9.72682D-03 -1.75469D+00 3.63085D+00 -5.61753D-02 -1.75808D+00 -1.14319D+00 -5.56879D-02 3.30494D+00
17 1.14960D-02 -7.19441D-01 4.06938D-03 2.35588D+00 3.78718D+00 1.05851D-01 -2.98577D+00 -1.61814D+00 -1.09627D-01 2.88108D+00
18 -5.27360D-02 -3.69624D-02 2.62146D-01 -1.37792D-01 2.31030D-01 1.15343D-01 -5.76137D-02 3.20157D-02 -3.71241D-01 1.81404D-01
19 1.59886D-01 1.06890D-01 2.11721D-02 -3.77389D-01 8.37053D-02 -2.19902D-02 -9.18861D-02 -2.76850D-01 2.70981D-03 -2.59635D-01
20 -1.48416D-01 7.64361D-02 -6.70150D-03 1.55179D-01 -1.34057D+00 -5.25419D-03 1.50894D+00 7.49842D-01 5.34600D-02 -2.13178D+00
21 1.25303D-02 8.59916D-03 8.62771D-03 -1.82713D-03 -6.95505D-03 4.38928D-01 1.96511D-02 -3.58942D-02 -7.70193D-02 -4.98373D-02
22 -3.69230D-02 2.67521D-02 -1.64878D-03 -2.14216D-02 -7.26809D-02 -2.87889D-03 2.46714D-02 1.38254D-02 5.20211D-04 -4.38800D-02
23 -1.89439D-02 -1.59084D-02 -1.52644D-03 1.51010D-02 3.45558D-02 1.24393D-03 -1.84143D-02 1.06658D-02 -7.97267D-04 9.03694D-02
24 3.01421D-03 1.24229D-03 4.44083D-03 1.56201D-03 -1.79701D-03 -3.12358D-04 6.84167D-03 -5.11622D-03 -5.53743D-03 -1.11872D-02
25 2.64127D-02 -9.74851D-02 5.66642D-03 -2.34162D-01 1.51739D+00 1.60151D-04 -1.13850D+00 -5.75726D-01 -4.35518D-02 1.37420D+00
26 -6.52551D-03 -1.34405D-01 -1.78302D-03 -5.98997D-02 8.67752D-01 -1.81492D-03 -6.81089D-01 -4.09158D-01 -2.93572D-02 1.01937D+00
27 6.90057D-03 3.03915D-03 -3.27928D-02 6.26210D-03 4.63426D-02 -6.78581D-02 -3.98281D-02 -3.81384D-02 3.91071D-02 5.68587D-02
28 -2.35180D-01 1.77669D-01 -7.94245D-03 -4.40100D-02 -1.98672D+00 -3.07614D-02 1.36222D+00 1.01566D+00 5.38495D-02 -1.25586D+00
29 4.20665D-01 1.62577D-02 9.49225D-03 -9.82705D-01 5.82679D-01 -3.88431D-02 -6.69063D-01 -4.58013D-01 -2.95659D-02 3.95054D-01
30 -1.73295D-03 6.16416D-03 -2.67580D-03 -4.88590D-02 -5.53309D-02 4.66926D-01 3.88799D-02 4.75646D-02 -8.79514D-03 -5.24661D-02
31 -1.04832D-01 2.73402D-02 -3.35600D-03 1.83311D+00 7.31570D-01 4.86879D-02 -3.11255D-01 3.49340D-01 -2.36851D-02 -7.11832D-02
32 -3.39483D-01 4.79812D-02 -1.31561D-02 4.41037D-01 -5.65293D+00 -1.47423D-02 1.77360D+00 3.86504D-01 5.79573D-02 -1.23352D+00
33 6.95563D-04 4.97561D-03 -1.36338D-01 7.39990D-02 -3.24981D-02 3.70271D-01 -2.80345D-02 5.44100D-03 3.78621D-01 -1.00339D-02
34 -2.85502D+00 3.10139D+00 -9.68148D-02 -1.25012D+01 4.12004D+00 -2.21197D-01 3.11345D+00 4.71659D-01 9.10910D-02 -1.95044D+00
35 1.24577D+00 2.70730D-01 4.91492D-02 6.11308D+00 -1.75107D+01 1.60484D-01 -1.95592D+00 -4.65306D+00 -9.56876D-02 2.27939D+00
36 -2.03600D-01 9.35699D-02 3.96326D-01 -1.57550D-01 9.44336D-02 -5.90112D+00 9.35860D-02 4.54905D-02 6.22717D-01 2.92737D-02
37 -2.72592D+01 3.44553D+01 -5.10061D-01 -8.45881D+00 1.29665D+01 -1.66245D-01 9.33420D-01 3.43229D-01 2.43566D-02 -3.27216D-01
38 4.62694D+01 -1.10594D+02 3.19144D-01 8.94057D-01 1.49121D+00 3.95239D-02 -1.40336D+00 1.17438D+00 -4.44973D-02 2.03390D-01
39 -1.45788D-01 -6.14474D-02 -1.00030D+00 -5.96721D-01 4.53222D-01 -6.89766D-01 4.71508D-02 -8.31411D-02 -2.31232D-01 -8.34425D-02
40 5.79894D-01 -1.50342D-01 6.64581D-02 2.57711D+00 -3.07697D+00 -4.85492D-03 -3.78425D+01 3.44886D+01 -8.73788D-01 -3.54284D+00
41 2.08789D-01 4.95635D-01 1.10136D-02 5.20990D+00 -6.38746D+00 1.36883D-01 3.36363D+01 -7.32170D+01 8.87102D-01 1.51850D-01
42 3.55683D-03 -2.59219D-03 -1.16714D+00 2.42534D-01 1.33634D-02 1.27392D+00 -8.17695D-01 8.87276D-01 -8.93193D+00 -2.97437D-01
43 -2.56694D-01 -4.21884D-01 -1.11797D-02 -1.78586D+00 -2.04842D-02 -1.56558D-01 -3.16697D+00 -8.22703D+00 -1.94372D-01 -3.34333D+01
44 2.81617D-01 -3.87810D-02 -3.99320D-03 -4.37566D-01 -4.02955D-01 -3.60493D-02 -1.39380D-01 6.88089D-01 -2.25590D-02 -3.12680D+01
45 2.70514D-02 1.69131D-03 2.55501D-02 -1.32959D-01 -1.05595D-01 1.51047D+00 -2.85835D-01 -3.12019D-01 7.70804D-01 -9.07247D-01
46 7.46520D-01 1.61088D-01 2.72393D-02 -3.44887D-01 3.70068D-02 -3.79012D-02 1.31894D-01 2.13735D-01 -8.74644D-02 -4.23115D+00
47 -1.65134D-01 3.00059D-02 -1.16923D-02 2.34943D-01 -8.61391D-02 9.28834D-03 8.00388D-01 -1.06917D+00 7.10949D-03 7.97939D+00
48 1.28570D-01 4.61492D-02 -2.12348D-01 -1.35689D-02 9.16888D-03 -1.55451D-01 -3.96019D-02 -6.46245D-02 2.23569D+00 -3.43649D-01
49 -2.37336D-01 6.66912D-02 -1.85070D-02 6.78205D-01 2.05566D-01 2.14997D-02 3.32503D-01 -4.47759D-01 1.08338D-02 -6.17210D-02
50 -2.02108D-01 -1.54066D-01 -1.05415D-02 -5.74436D-01 1.45403D-01 -2.18573D-02 -2.61271D-01 6.90741D-01 -1.03608D-02 3.47033D-01
51 -2.79929D-03 5.78234D-03 5.63924D-03 6.18567D-02 5.34810D-03 -1.80938D-01 2.35753D-02 -4.98199D-02 4.15683D-02 -1.25547D-02
52 -2.70616D-01 3.81959D-03 -2.37273D-02 6.54431D-02 1.55098D-01 -1.13312D-02 7.84692D-02 4.11343D-01 1.45159D-02 -1.25096D-02
53 -1.23813D-01 -1.56714D-01 -9.93014D-03 -9.88099D-01 -6.71279D-02 -5.20434D-02 -3.18839D-01 6.17555D-01 -1.49894D-02 3.69912D-01
54 1.24555D-03 -3.35592D-03 8.14093D-02 -6.55841D-02 5.29208D-03 6.92006D-02 -3.16947D-02 4.59566D-02 -1.91905D-01 -1.16828D-02
55 6.19501D-01 8.46800D-01 5.73298D-03 -8.87755D-01 -5.50553D-01 -3.27245D-02 -1.76398D-01 -4.43874D-01 -1.27978D-02 -3.33609D-01
56 4.69371D-01 -4.79871D-01 1.79089D-02 -7.85726D-01 5.95931D-02 -4.08496D-02 7.50178D-02 2.43820D-01 -6.95313D-03 1.02350D-02
57 1.09993D-01 3.65471D-02 -3.00571D-03 -4.91539D-02 -1.18034D-01 -7.01412D-01 -5.31805D-02 -6.08115D-02 -2.08245D-02 -3.86167D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 6.25951D+01
12 2.60976D-01 1.11083D+01
13 1.20084D+01 -3.54787D-01 6.23986D+01
14 -2.54761D+01 1.58021D-01 -4.03948D+00 5.50088D+01
15 3.31291D-01 -5.05114D+00 1.83492D+00 9.14111D-02 1.05843D+01
16 -1.09982D-01 1.02079D-01 -1.33816D+01 -5.18842D+00 -3.06129D-01 4.97699D+01
17 -5.38664D+00 7.71097D-02 -7.34028D+00 -1.82720D+01 -3.28893D-01 1.10421D+00 5.56037D+01
18 -9.62178D-02 4.79429D-01 -3.03678D-01 -2.43164D-01 -5.35466D+00 1.38705D+00 2.39792D-01 1.31989D+01
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52 7.17249D-01 -3.77823D-02 3.13128D-01 6.10493D-01 6.35824D-02 6.93000D-01 -1.58910D-02 9.62150D-02 1.71465D-01 1.35430D+00
53 8.67703D-01 -2.94803D-02 6.40167D-01 1.17312D+00 9.52937D-02 1.25458D+00 -2.34111D-02 8.42705D-02 -1.57160D+00 2.61034D+00
54 1.24301D-01 1.59601D-02 9.87169D-02 1.60950D-01 1.08531D-01 1.44527D-01 1.32845D-02 7.93826D-02 -9.36058D-03 2.97604D-01
55 4.20373D-02 -3.54535D-02 4.64215D-01 7.39371D-01 7.01183D-02 2.37817D+00 -1.07518D-01 1.54035D-01 5.29148D-01 -1.73494D+00
56 -3.25109D-03 -1.60656D-02 1.35788D-01 1.94203D-01 3.81162D-02 3.48531D-02 -4.14055D-01 1.68676D-02 1.29825D+00 -1.35818D-01
57 3.67879D-02 2.92696D-01 9.67477D-02 1.06111D-01 6.02107D-02 2.84489D-01 -9.30126D-03 3.76610D-01 1.67151D-01 -2.32225D-01
51 52 53 54 55 56 57
----- ----- ----- ----- -----
51 2.46540D+01
52 1.19691D-01 1.22193D+02
53 -8.28675D-02 1.22083D+02 2.91971D+02
54 -2.91037D+00 3.95803D+00 5.53824D+00 2.49171D+01
55 8.00490D-03 8.89342D-01 -6.38420D-02 1.44437D-01 3.62153D+02
56 2.25192D-02 -4.94340D-01 9.89005D-01 2.05059D-02 6.88389D+00 5.90909D+01
57 4.07610D-02 2.73526D-01 2.20893D-03 -4.91908D+00 1.19532D+01 3.82627D-01 2.56684D+01
center of mass
--------------
x = 0.28907312 y = -0.08578526 z = -0.03726238
moments of inertia (a.u.)
------------------
1868.619968596192 1098.206917591161 -112.957034152220
1098.206917591161 3433.293017200019 28.959128400963
-112.957034152220 28.959128400963 5294.401444634001
Rotational Constants
--------------------
A= 0.046331 cm-1 ( 0.066659 K)
B= 0.015055 cm-1 ( 0.021660 K)
C= 0.011362 cm-1 ( 0.016348 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 88.780 kcal/mol ( 0.141480 au)
Thermal correction to Energy = 94.722 kcal/mol ( 0.150949 au)
Thermal correction to Enthalpy = 95.314 kcal/mol ( 0.151893 au)
Total Entropy = 97.041 cal/mol-K
- Translational = 42.089 cal/mol-K (mol. weight = 222.9662)
- Rotational = 31.673 cal/mol-K (symmetry # = 1)
- Vibrational = 23.279 cal/mol-K
Cv (constant volume heat capacity) = 37.622 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 31.663 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00
1 -0.00326 0.00015 0.00195 -0.01889 -0.05543 -0.04942
2 -0.00012 0.00151 -0.00130 -0.01155 0.03787 -0.11198
3 0.06815 -0.02826 -0.11832 0.00001 0.00002 0.00002
4 -0.00160 -0.00051 0.00149 -0.02074 -0.05484 -0.05156
5 -0.00000 0.00081 -0.00073 0.01109 0.03057 -0.08579
6 0.02221 -0.00846 -0.10673 0.00001 0.00001 0.00001
7 -0.00002 -0.00191 0.00173 -0.04089 -0.04834 -0.07486
8 0.00014 0.00029 -0.00035 0.02179 0.02713 -0.07342
9 -0.01972 0.04565 -0.12880 0.00001 -0.00001 0.00001
10 0.00163 -0.00252 0.00123 -0.04167 -0.04809 -0.07577
11 0.00024 -0.00041 0.00022 0.04515 0.01960 -0.04639
12 -0.06595 0.06348 -0.11523 0.00001 -0.00002 -0.00000
13 0.00166 -0.00174 0.00050 -0.02259 -0.05424 -0.05370
14 0.00019 -0.00053 0.00037 0.05757 0.01560 -0.03203
15 -0.07004 0.02768 -0.08015 0.00001 -0.00002 -0.00000
16 0.00004 -0.00029 0.00023 -0.00155 -0.06102 -0.02936
17 0.00004 0.00001 -0.00003 0.04702 0.01900 -0.04423
18 -0.02746 -0.02840 -0.05672 0.00001 -0.00000 0.00000
19 -0.00007 0.00061 -0.00051 0.01905 -0.06766 -0.00553
20 -0.00004 -0.00006 0.00009 0.05858 0.01527 -0.03086
21 -0.02829 -0.06832 -0.02001 0.00000 0.00000 0.00000
22 0.00200 -0.00010 -0.00119 0.01954 -0.06781 -0.00497
23 0.00004 -0.00086 0.00077 0.09044 0.00501 0.00599
24 -0.08968 -0.04763 0.00071 0.00000 -0.00001 -0.00001
25 -0.00163 0.00199 -0.00075 0.03907 -0.07411 0.01763
26 -0.00016 0.00043 -0.00029 0.04775 0.01876 -0.04339
27 0.01378 -0.12223 0.00179 -0.00000 0.00002 0.00001
28 -0.00322 0.00258 -0.00026 0.03967 -0.07430 0.01832
29 -0.00024 0.00106 -0.00081 0.02436 0.02630 -0.07045
30 0.05986 -0.13965 -0.01205 0.00000 0.00003 0.00002
31 -0.00322 0.00177 0.00047 0.02034 -0.06807 -0.00404
32 -0.00019 0.00119 -0.00096 0.01232 0.03018 -0.08436
33 0.06295 -0.10300 -0.04725 0.00000 0.00003 0.00002
34 -0.00162 0.00034 0.00073 -0.00045 -0.06138 -0.02809
35 -0.00005 0.00067 -0.00058 0.02325 0.02666 -0.07173
36 0.01989 -0.04724 -0.07009 0.00001 0.00001 0.00001
37 -0.00289 -0.00059 0.00238 -0.03348 -0.05073 -0.06629
38 0.00004 0.00129 -0.00121 -0.01809 0.03997 -0.11954
39 0.06554 0.00113 -0.14328 0.00001 0.00002 0.00002
40 -0.00003 -0.00254 0.00231 -0.05616 -0.04343 -0.09252
41 0.00017 0.00040 -0.00047 0.01225 0.03020 -0.08445
42 -0.01722 0.07457 -0.15661 0.00002 -0.00001 0.00001
43 0.00288 -0.00363 0.00142 -0.05767 -0.04294 -0.09427
44 0.00036 -0.00084 0.00053 0.05334 0.01696 -0.03692
45 -0.09864 0.10623 -0.13295 0.00001 -0.00003 -0.00001
46 0.00293 -0.00222 0.00012 -0.02342 -0.05397 -0.05466
47 0.00027 -0.00107 0.00081 0.07546 0.00983 -0.01134
48 -0.10568 0.04187 -0.07010 0.00001 -0.00003 -0.00001
49 -0.00163 0.00263 -0.00133 0.05436 -0.07904 0.03531
50 -0.00020 0.00033 -0.00017 0.05713 0.01574 -0.03253
51 0.01159 -0.15130 0.02954 -0.00000 0.00002 0.00001
52 -0.00444 0.00367 -0.00046 0.05558 -0.07943 0.03672
53 -0.00033 0.00144 -0.00109 0.01601 0.02899 -0.08010
54 0.09277 -0.18230 0.00544 -0.00000 0.00004 0.00002
55 -0.00444 0.00222 0.00085 0.02070 -0.06819 -0.00362
56 -0.00024 0.00167 -0.00136 -0.00559 0.03595 -0.10509
57 0.09814 -0.11612 -0.05799 0.00000 0.00004 0.00002
7 8 9 10 11 12
P.Frequency 78.39 168.20 174.52 197.92 266.82 271.01
1 0.00503 -0.03519 -0.00092 -0.00369 -0.03652 -0.04957
2 0.00057 -0.04974 0.00007 0.00010 0.07792 0.09009
3 -0.14332 0.00042 0.02273 0.08963 -0.05499 0.04671
4 0.00118 -0.03677 -0.00058 0.00056 -0.03594 -0.03733
5 0.00029 0.01034 -0.00022 -0.00004 0.00908 0.01299
6 -0.03987 -0.00147 0.01133 -0.01552 0.05818 -0.05158
7 -0.00051 -0.07615 0.00364 0.00189 -0.01458 -0.00898
8 -0.00007 0.03041 0.00059 0.00028 -0.00198 -0.00092
9 0.00527 -0.00221 -0.12731 -0.04314 0.07997 -0.06868
10 -0.00393 -0.07448 0.00094 0.00152 -0.01250 -0.01561
11 -0.00003 0.06181 0.00152 -0.00017 -0.01481 -0.02165
12 0.08968 -0.00187 -0.06414 -0.02152 -0.04707 0.03996
13 -0.00426 -0.03347 -0.00401 -0.00144 -0.02690 -0.03693
14 0.00022 0.08368 0.00089 -0.00097 -0.02521 -0.03356
15 0.10360 -0.00168 0.09297 0.04741 -0.07798 0.06321
16 -0.00249 0.01074 -0.00412 -0.00192 -0.03678 -0.03969
17 0.00053 0.05965 0.00013 -0.00058 -0.01978 -0.02329
18 0.05807 -0.00145 0.11554 0.03493 0.04749 -0.04529
19 -0.00124 0.01954 -0.00079 -0.00404 -0.00639 -0.00300
20 0.00040 0.05757 0.00011 -0.00143 -0.01249 -0.01220
21 0.04899 0.00023 0.03872 0.09856 0.06383 -0.05833
22 0.00197 0.02840 0.00068 0.00124 0.04608 0.05320
23 -0.00030 -0.06321 -0.00066 0.00058 -0.00134 -0.00105
24 -0.04229 0.00099 -0.00532 -0.01727 -0.00303 0.00624
25 -0.00231 0.01979 0.00309 -0.00569 -0.01451 -0.01385
26 0.00018 0.05743 0.00070 -0.00137 -0.00846 -0.00811
27 0.06893 0.00203 -0.08490 0.12904 0.02787 -0.02569
28 -0.00273 0.02437 0.00239 -0.00006 -0.01818 -0.02433
29 -0.00018 0.03808 0.00049 0.00009 -0.00299 -0.00414
30 0.07205 0.00129 -0.06877 -0.03143 -0.05496 0.04650
31 -0.00147 0.01717 -0.00183 0.00450 -0.03741 -0.04542
32 -0.00004 0.03126 -0.00021 0.00048 -0.01174 -0.01397
33 0.02806 -0.00080 0.04672 -0.14823 -0.02028 0.01548
34 -0.00094 0.00649 -0.00362 0.00128 -0.04957 -0.05318
35 0.00012 0.03499 -0.00031 -0.00026 -0.00711 -0.00727
36 0.01589 -0.00153 0.09819 -0.05170 0.06804 -0.06079
37 0.00491 -0.07525 0.00280 -0.00262 0.02121 0.00682
38 0.00039 -0.06795 0.00143 0.00068 0.10371 0.11629
39 -0.16118 0.00239 -0.06916 0.08732 -0.19857 0.14314
40 0.00032 -0.10017 0.00796 0.00207 -0.00194 0.00768
41 -0.00025 0.01539 0.00100 0.00059 0.00704 0.00986
42 -0.02801 -0.00233 -0.25959 -0.04037 0.09806 -0.08177
43 -0.00551 -0.10278 0.00349 0.00217 0.00490 -0.00108
44 -0.00041 0.07646 0.00209 -0.00010 -0.02102 -0.03050
45 0.13276 -0.00100 -0.14103 -0.02961 -0.12964 0.11322
46 -0.00602 -0.03353 -0.00574 -0.00331 -0.02227 -0.03987
47 -0.00074 0.11938 0.00098 -0.00195 -0.03684 -0.04987
48 0.15079 -0.00013 0.13723 0.10436 -0.18746 0.15507
49 -0.00296 0.02717 0.00677 -0.00858 -0.02374 -0.02602
50 -0.00028 0.06238 0.00118 -0.00191 -0.01445 -0.01579
51 0.07006 0.00381 -0.19256 0.20385 0.01988 -0.01879
52 -0.00334 0.03496 0.00558 0.00133 -0.00690 -0.01717
53 -0.00045 0.03261 0.00086 0.00042 -0.00712 -0.01008
54 0.09211 0.00242 -0.15546 -0.07675 -0.14060 0.12068
55 -0.00078 0.01769 -0.00192 0.00932 -0.03640 -0.04821
56 -0.00027 0.02432 -0.00011 0.00144 -0.02506 -0.03121
57 0.00575 -0.00126 0.04696 -0.28295 -0.07603 0.06167
13 14 15 16 17 18
P.Frequency 332.87 353.51 476.10 486.99 492.15 511.99
1 0.02036 -0.00091 0.00676 -0.00588 0.10496 -0.03350
2 -0.12260 0.00721 0.00418 -0.00130 0.03164 0.03974
3 -0.00243 -0.07464 -0.00256 0.03790 0.00731 -0.00169
4 0.01458 -0.00055 0.00414 0.00102 0.08137 -0.02383
5 0.00615 0.00108 0.00343 0.00487 -0.02361 0.04706
6 0.00122 0.00825 0.03755 -0.12207 -0.00913 0.00013
7 -0.00333 -0.00042 -0.00097 -0.00061 -0.01885 -0.06894
8 0.01312 0.00131 0.00962 0.00338 0.02932 0.06352
9 -0.00058 0.00427 -0.08962 -0.00768 0.00655 0.00397
10 0.00439 0.00035 -0.00911 -0.00163 -0.04144 -0.06257
11 -0.01851 0.00022 0.01197 -0.00378 0.10984 -0.00480
12 0.00033 -0.01223 0.09782 0.05604 -0.00524 -0.00999
13 0.01056 -0.00134 -0.00328 0.00281 -0.05744 -0.01432
14 -0.01710 -0.00074 0.01020 -0.00317 0.08413 0.00663
15 -0.00066 -0.01404 -0.04924 -0.06781 -0.00025 0.00647
16 0.01957 -0.00211 0.00654 0.00099 0.00224 0.06489
17 -0.02086 -0.00084 -0.00019 -0.00247 0.01531 -0.04800
18 0.00023 0.01933 -0.09454 -0.00744 0.01062 0.00704
19 -0.01917 -0.00152 -0.00064 -0.00508 -0.03129 0.01846
20 -0.04469 0.00031 -0.01028 -0.00344 -0.02339 -0.11754
21 -0.00112 0.03398 -0.04528 0.17067 0.00573 -0.00202
22 0.03605 0.00062 0.00007 0.00005 0.00921 -0.00603
23 0.01504 -0.00038 0.00044 0.00009 0.00153 0.00492
24 0.00140 -0.00155 0.00032 -0.00493 0.00038 -0.00016
25 -0.10336 0.00231 -0.00595 0.00316 -0.04846 0.01541
26 -0.00869 -0.00043 -0.01423 -0.00270 -0.03592 -0.13342
27 -0.00374 0.00310 0.09371 -0.02231 -0.01254 -0.00501
28 -0.11694 0.00367 -0.00020 0.00482 -0.06010 0.01131
29 0.05081 -0.00226 -0.01138 0.00196 -0.09031 -0.01323
30 -0.00453 -0.01920 -0.09368 -0.06162 0.00732 0.00778
31 -0.06095 0.00066 0.00195 -0.00009 -0.03014 0.09472
32 0.07815 -0.00347 -0.00597 0.00250 -0.06657 0.04954
33 -0.00067 0.00831 0.03933 0.09488 -0.00312 -0.00117
34 0.02355 -0.00235 -0.00016 0.00249 0.01826 0.06320
35 0.02574 -0.00143 -0.00248 0.00433 -0.05893 0.05083
36 0.00311 0.01571 0.10467 -0.06403 -0.01143 -0.00325
37 -0.08301 -0.03316 0.00685 -0.00727 0.14463 -0.02502
38 -0.16908 -0.00321 0.00406 -0.00222 0.04851 0.04335
39 0.02361 0.92737 -0.01480 -0.02411 0.01012 -0.00297
40 0.00773 0.00089 -0.00404 -0.00164 -0.12425 -0.05620
41 0.01870 0.00117 0.00513 0.00517 -0.03447 0.07268
42 -0.00318 -0.05181 -0.23462 0.14042 0.01911 0.00783
43 0.01493 0.00200 -0.01286 -0.00413 -0.04551 -0.04256
44 -0.02383 0.00035 0.01056 -0.00582 0.11392 -0.01303
45 0.00129 -0.04687 0.25235 0.19002 -0.01339 -0.02454
46 0.00890 -0.00018 -0.00455 0.00255 -0.05744 -0.01832
47 -0.00602 -0.00064 0.01510 -0.00189 0.10300 0.10619
48 -0.00148 -0.04491 -0.01276 -0.06308 -0.01212 0.00380
49 -0.16325 0.00461 -0.00935 0.00555 -0.01907 -0.01709
50 -0.04599 0.00087 -0.01387 -0.00299 -0.01955 -0.15555
51 -0.00746 -0.01115 0.24367 -0.13468 -0.03068 -0.01084
52 -0.15431 0.00560 -0.00044 0.00439 -0.04883 -0.09567
53 0.07031 -0.00263 -0.00827 0.00404 -0.09721 0.04170
54 -0.00735 -0.04458 -0.23528 -0.14509 0.01876 0.01713
55 -0.06103 0.00049 0.00272 -0.00384 -0.03253 0.09369
56 0.14588 -0.00552 -0.00350 -0.00027 -0.02109 0.06743
57 -0.00158 0.01420 0.00791 0.19992 -0.00063 0.00180
19 20 21 22 23 24
P.Frequency 538.31 597.53 602.63 659.31 738.96 782.25
1 0.04053 -0.02597 -0.09819 -0.00235 0.00093 -0.06372
2 -0.06791 -0.00686 -0.02666 -0.00110 0.00054 -0.00789
3 0.00050 -0.02054 0.00180 0.02609 -0.00723 -0.00134
4 0.01826 -0.01675 -0.05620 0.00477 0.00064 0.00123
5 0.10599 0.00677 0.02711 0.00098 0.00014 -0.02104
6 0.00370 0.04306 -0.01402 -0.17143 -0.01508 -0.00306
7 0.02050 0.01055 0.04607 -0.00101 -0.00060 0.03396
8 0.13479 0.00297 0.00794 -0.00048 0.00167 -0.00355
9 0.00353 0.05783 -0.01376 0.03875 -0.00537 0.00646
10 0.03800 0.02763 0.08202 0.00228 0.00295 0.04951
11 0.03303 0.01915 0.05917 0.00035 0.00128 0.11208
12 -0.00185 -0.09783 0.02983 -0.02535 -0.07918 0.00492
13 -0.07887 0.02470 0.09961 0.00066 -0.00017 -0.00527
14 -0.04410 0.01980 0.06439 -0.00044 0.00058 0.04360
15 -0.00057 0.10596 -0.02647 0.02021 -0.01078 0.00660
16 -0.09140 0.00668 0.00671 -0.00435 0.00384 0.04467
17 -0.03058 0.01951 0.06124 -0.00038 -0.00049 -0.05112
18 -0.00189 -0.08996 0.02869 0.09457 -0.08060 -0.00510
19 -0.01439 -0.02115 -0.06482 0.00399 0.00319 0.13208
20 -0.00823 0.00010 -0.00293 0.00009 -0.00117 -0.06963
21 -0.00160 0.00463 -0.00285 -0.13136 0.02394 0.00576
22 0.00250 0.00324 0.00899 -0.00012 -0.00045 -0.01133
23 -0.00329 0.00049 0.00142 -0.00007 0.00003 0.00096
24 0.00011 -0.00150 0.00082 0.00176 0.00047 -0.00035
25 0.05261 -0.01305 -0.02779 -0.00155 0.00139 0.04214
26 -0.03609 -0.01365 -0.05159 -0.00103 -0.00067 -0.02738
27 0.00034 0.05363 -0.02038 0.06302 -0.01009 0.00214
28 0.04982 -0.00792 -0.03063 0.00284 -0.00239 0.01514
29 -0.01309 -0.03302 -0.10114 0.00174 0.00058 0.07613
30 0.00342 -0.09059 0.02868 -0.04306 0.06602 0.00455
31 -0.00679 0.00359 0.02759 -0.00084 -0.00223 -0.11877
32 -0.02955 -0.01707 -0.04757 0.00049 -0.00076 -0.00777
33 -0.00250 0.08467 -0.02562 0.04549 0.00153 -0.00074
34 -0.06787 -0.00116 -0.01825 -0.00291 -0.00343 -0.02198
35 0.02686 0.00249 0.01439 0.00068 -0.00171 -0.04694
36 -0.00343 -0.07291 0.01955 0.05211 0.08740 -0.00396
37 -0.13577 -0.04094 -0.15274 -0.00365 -0.00133 -0.04016
38 -0.14852 -0.01298 -0.04950 -0.00148 -0.00023 0.00428
39 -0.01169 -0.02968 -0.00197 0.05823 0.03573 -0.00276
40 0.05082 0.01753 0.08245 -0.00886 -0.01526 -0.02457
41 0.15221 0.00933 0.03375 -0.00054 -0.00060 -0.03727
42 0.00436 0.09047 -0.01736 0.29428 0.36936 -0.03153
43 0.15407 0.01548 0.03358 0.00319 -0.01052 0.04103
44 -0.02608 0.02831 0.08672 0.00103 -0.00104 0.12116
45 -0.00491 -0.17561 0.05170 -0.06296 0.31373 -0.03090
46 -0.07463 0.01973 0.10467 0.00529 -0.01700 0.00017
47 -0.12139 0.00642 0.01726 -0.00095 -0.00125 0.03896
48 -0.00312 0.26333 -0.07067 -0.10202 0.45612 -0.03008
49 0.06776 0.00343 0.03810 -0.00517 0.00698 -0.08395
50 -0.02790 -0.00200 -0.01468 -0.00133 -0.00152 -0.11122
51 0.00154 0.16989 -0.05630 0.16482 -0.24106 -0.02013
52 0.05428 -0.01257 -0.05328 0.00601 0.01031 0.07822
53 -0.01756 -0.03101 -0.09293 0.00277 0.00088 0.04011
54 0.00827 -0.11488 0.03511 -0.15758 -0.24826 -0.02193
55 -0.00409 -0.00344 0.02726 0.00321 0.00986 -0.11731
56 -0.12716 -0.01220 -0.03909 -0.00056 -0.00081 -0.05942
57 -0.00084 0.25925 -0.07751 -0.06930 -0.34405 -0.02310
25 26 27 28 29 30
P.Frequency 793.21 818.14 829.61 875.41 896.65 927.16
1 -0.00489 -0.01146 -0.00120 0.00167 0.07641 0.00058
2 -0.00021 0.00657 0.00002 0.00020 0.00278 0.00005
3 -0.00944 0.00007 -0.01571 -0.01311 0.00257 0.00211
4 -0.00046 -0.00358 -0.00330 -0.00262 -0.01333 0.00068
5 -0.00147 0.05799 -0.00165 -0.00002 0.02417 0.00060
6 0.03114 -0.00090 0.10624 0.04891 0.00131 -0.01957
7 0.00428 -0.05145 0.00339 0.00230 -0.04360 0.00076
8 0.00126 0.11031 -0.00014 0.00221 -0.00177 -0.00138
9 -0.05059 0.00014 -0.06040 -0.12005 -0.00134 0.00446
10 0.00492 -0.03153 0.00102 -0.00196 -0.05206 -0.00038
11 0.00820 -0.07300 0.00288 -0.00104 -0.06334 -0.00058
12 -0.03820 0.00016 0.00798 0.03324 -0.00367 -0.00741
13 0.00023 0.05772 -0.00096 -0.00012 0.13569 0.00012
14 0.00349 -0.02397 0.00033 -0.00081 0.04447 0.00082
15 -0.05296 -0.00044 -0.05460 0.08342 0.00449 0.01164
16 0.00225 0.08627 -0.00417 0.00272 0.00162 0.00058
17 -0.00455 -0.02490 -0.00164 -0.00056 0.03831 0.00101
18 0.07020 0.00671 0.11935 -0.05114 0.00264 -0.01820
19 0.01075 0.10081 0.00380 -0.00113 -0.05425 0.00082
20 -0.00505 0.02169 -0.00064 -0.00009 -0.01916 0.00017
21 -0.00342 0.00147 -0.06914 0.02167 -0.00235 -0.02776
22 -0.00077 -0.00730 -0.00012 -0.00001 0.00186 -0.00003
23 0.00010 0.00114 0.00002 -0.00002 -0.00027 -0.00002
24 -0.00062 -0.00025 0.00097 -0.00021 0.00007 0.00102
25 0.00376 -0.03146 -0.00187 -0.00051 0.05268 -0.00249
26 -0.00079 0.09218 -0.00093 0.00130 -0.07763 -0.00217
27 -0.02737 0.00049 0.06249 -0.00870 0.00079 0.12091
28 0.00250 -0.04040 -0.00033 -0.00018 0.04222 0.00104
29 0.00428 -0.08109 0.00100 -0.00025 0.04991 -0.00007
30 -0.06216 -0.00029 0.00858 0.00872 0.00098 -0.02587
31 -0.00814 -0.05314 -0.00170 -0.00046 -0.10683 0.00059
32 -0.00093 -0.07106 0.00047 -0.00087 -0.01233 0.00074
33 -0.04679 -0.00343 0.05889 -0.00667 -0.00140 -0.08007
34 -0.00092 0.02496 0.00606 -0.00088 -0.07145 -0.00228
35 -0.00410 -0.02807 -0.00002 -0.00045 0.02106 0.00118
36 0.02051 0.00033 -0.14374 0.01225 -0.00649 0.04160
37 -0.00408 -0.07073 0.00041 0.00084 -0.00047 -0.00097
38 0.00039 -0.02183 0.00084 -0.00016 -0.03231 -0.00080
39 0.01323 -0.00695 -0.01032 0.01117 0.00422 0.00138
40 -0.01470 0.03295 -0.00515 -0.02277 -0.00137 0.00074
41 -0.00342 0.16401 -0.00210 0.00007 0.02531 -0.00164
42 0.34172 -0.00793 0.12982 0.62714 -0.00472 0.00916
43 -0.00905 0.02540 -0.00305 0.00460 -0.18852 -0.00439
44 0.00593 -0.09980 0.00096 0.00084 0.00934 0.00029
45 0.35731 -0.00712 0.17915 -0.17485 0.00412 0.02442
46 -0.01120 0.05687 -0.00528 0.02020 0.13037 0.00111
47 0.00280 0.08954 -0.00231 0.00589 0.14189 0.00217
48 0.26554 0.00243 0.07175 -0.47603 0.00871 -0.03356
49 -0.01843 -0.01889 0.00563 0.00143 0.04490 0.02586
50 -0.00895 0.09557 -0.00107 0.00272 -0.08445 0.00143
51 0.31911 -0.00418 -0.22003 0.00571 0.00574 -0.68335
52 -0.01043 0.09560 0.00963 0.00411 0.06370 -0.00396
53 -0.00127 -0.15595 0.00328 -0.00175 0.03564 -0.00073
54 0.45932 -0.00708 -0.31913 -0.01999 0.00595 0.11197
55 -0.02187 -0.05354 0.00316 -0.00031 -0.10756 -0.01842
56 -0.00433 -0.02865 0.00250 -0.00161 -0.16185 -0.00333
57 0.34398 -0.00102 -0.08276 -0.00628 -0.01043 0.45850
31 32 33 34 35 36
P.Frequency 977.15 990.55 1078.54 1098.84 1123.03 1175.31
1 -0.00050 -0.00029 0.06150 -0.01555 0.05431 0.02874
2 0.00012 -0.00000 0.00407 -0.00490 0.01212 0.02459
3 -0.00079 -0.00067 0.00231 -0.00058 0.00204 0.00132
4 0.00126 -0.00082 -0.05902 0.01381 -0.04071 -0.02798
5 -0.00147 0.00053 0.04564 -0.02234 0.00961 0.05797
6 -0.00485 0.00837 -0.00187 0.00035 -0.00128 -0.00090
7 -0.00126 0.00044 0.09014 -0.01149 -0.09883 -0.00262
8 0.00158 0.00060 -0.08940 0.00911 -0.01347 -0.05916
9 -0.03255 0.00060 0.00190 -0.00046 -0.00371 -0.00037
10 -0.00218 0.00011 -0.04328 -0.00107 0.04904 0.02381
11 0.00078 -0.00048 -0.01937 -0.00504 0.05521 0.00717
12 0.10966 -0.00885 0.00029 -0.00007 0.00195 0.00093
13 0.00431 -0.00108 -0.04707 -0.00445 0.08449 -0.01636
14 0.00031 -0.00032 0.02884 -0.02390 -0.03977 0.01635
15 -0.08173 0.01240 -0.00283 0.00006 0.00270 -0.00060
16 -0.00007 0.00043 -0.01293 -0.01396 -0.04762 0.00723
17 0.00019 0.00070 0.02252 0.03771 -0.01504 -0.06400
18 0.00045 -0.01221 -0.00014 -0.00048 -0.00139 0.00013
19 -0.00286 0.00318 0.12460 0.02590 0.08333 -0.04555
20 -0.00013 0.00109 -0.01705 0.03490 -0.00349 -0.00565
21 -0.00400 0.00065 0.00444 0.00118 0.00274 -0.00167
22 0.00016 -0.00021 -0.00409 -0.00228 -0.00222 0.00110
23 0.00001 -0.00002 -0.00025 -0.00134 0.00034 0.00000
24 0.00005 0.00024 -0.00010 -0.00009 -0.00005 0.00000
25 0.00090 -0.00035 0.00614 0.13823 -0.01408 -0.01114
26 -0.00198 0.00014 0.00114 -0.05032 0.01828 0.00320
27 0.00944 0.04232 -0.00058 0.00388 -0.00037 -0.00033
28 0.00151 0.00070 -0.05144 -0.08326 -0.02318 0.04570
29 0.00209 -0.00240 -0.05786 -0.05883 -0.02791 -0.04058
30 -0.01369 -0.10360 -0.00151 -0.00218 -0.00112 0.00163
31 -0.00216 -0.00249 0.02531 -0.07879 0.04637 -0.03818
32 0.00007 -0.00007 0.00032 0.04302 0.01468 0.05357
33 0.00329 0.09070 0.00066 -0.00310 0.00148 -0.00097
34 0.00037 0.00053 -0.06046 0.03200 -0.05023 0.01876
35 -0.00179 0.00014 0.07615 0.01695 0.03024 -0.00877
36 0.01206 -0.01142 -0.00277 0.00147 -0.00248 0.00076
37 0.00256 -0.00107 -0.16469 0.07602 -0.05261 -0.32488
38 0.00177 -0.00050 -0.09981 0.03703 -0.03656 -0.13949
39 0.00374 -0.00006 -0.00112 0.00387 0.00100 -0.01361
40 -0.01350 0.00348 0.28107 -0.02598 -0.44299 -0.11361
41 -0.00105 0.00193 0.02755 0.00311 -0.22276 -0.13165
42 0.19102 -0.01672 0.01817 -0.00035 -0.01920 -0.00503
43 0.02520 -0.00066 -0.24322 0.04226 -0.03742 -0.00380
44 0.00551 -0.00177 0.08310 -0.02447 0.10543 0.02044
45 -0.67092 0.05550 -0.02494 0.00111 0.00183 -0.00029
46 -0.01693 0.00204 -0.05685 0.00318 0.10421 -0.02008
47 -0.00428 -0.00037 0.11897 -0.12097 -0.37439 0.10568
48 0.50270 -0.07098 0.00808 -0.00453 0.00320 0.00104
49 0.00319 0.01300 -0.02933 0.44027 -0.07177 0.04044
50 -0.00174 0.00212 -0.02229 0.13052 -0.02128 0.03718
51 -0.05054 -0.25741 0.00611 0.02395 -0.00299 0.00176
52 -0.00198 -0.02315 -0.12656 -0.21665 -0.09338 0.47860
53 0.00168 -0.00617 -0.01794 0.00562 0.00680 -0.26891
54 0.08213 0.60246 -0.00982 -0.01757 -0.00165 0.01441
55 -0.00106 0.01992 0.02153 -0.09312 0.04367 -0.04848
56 -0.00048 0.00699 -0.02672 0.37670 -0.01382 0.46140
57 -0.02694 -0.54685 0.00389 0.00189 0.00691 -0.00304
37 38 39 40 41 42
P.Frequency 1193.43 1219.18 1236.87 1260.28 1297.60 1370.92
1 0.02371 -0.00410 0.00742 -0.01180 -0.07722 -0.01362
2 0.01335 0.02164 0.01694 0.04133 -0.01269 -0.01878
3 0.00102 0.00008 0.00048 0.00010 -0.00286 -0.00067
4 -0.02488 0.02146 0.00416 0.04903 0.15876 0.01812
5 0.01100 0.03697 0.00816 0.02111 0.02832 0.03449
6 -0.00094 0.00088 0.00008 0.00186 0.00621 0.00092
7 -0.01369 0.01858 -0.02396 0.02514 0.06003 0.02304
8 -0.03039 -0.00464 0.02652 -0.01763 0.01548 -0.00348
9 -0.00077 0.00087 -0.00079 0.00075 0.00240 0.00080
10 0.04629 -0.01322 0.00926 -0.03259 -0.03127 0.00127
11 -0.03173 0.03224 -0.03211 -0.02564 -0.03977 -0.00125
12 0.00173 -0.00060 0.00020 -0.00145 -0.00161 -0.00003
13 -0.02683 0.02058 0.02886 -0.04405 0.03478 -0.03925
14 0.03580 -0.01425 0.05041 -0.02466 -0.01197 -0.02734
15 -0.00077 0.00056 0.00143 -0.00136 0.00114 -0.00146
16 0.03119 0.03170 -0.07326 0.04585 -0.08235 0.13294
17 -0.00927 -0.11544 0.00003 0.11079 -0.01333 -0.03585
18 0.00127 0.00074 -0.00273 0.00216 -0.00313 0.00469
19 0.01047 -0.05666 0.03835 -0.01287 0.02150 -0.00710
20 0.03002 -0.00763 0.06959 0.01279 -0.00098 0.14823
21 0.00051 -0.00214 0.00174 -0.00023 0.00084 0.00048
22 -0.00027 0.00142 -0.00054 -0.00023 0.00011 -0.00029
23 -0.00039 0.00024 -0.00061 0.00005 -0.00043 -0.00016
24 -0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00004
25 0.00202 -0.00167 0.00809 0.02425 0.01785 -0.03385
26 -0.01323 0.04429 -0.03631 -0.02662 0.01361 -0.07164
27 0.00002 0.00049 0.00014 0.00049 0.00060 -0.00144
28 -0.01122 -0.00712 0.01606 -0.00909 -0.01170 0.06116
29 -0.00017 0.03102 0.01641 0.02519 -0.02036 -0.06656
30 -0.00043 -0.00016 0.00051 -0.00032 -0.00054 0.00175
31 0.00603 0.01686 0.04086 -0.03606 0.01738 -0.03281
32 0.00442 -0.00252 0.00732 -0.05441 -0.00808 0.07002
33 0.00017 0.00062 0.00123 -0.00145 0.00074 -0.00087
34 -0.04085 0.00637 -0.01165 0.08492 -0.03149 -0.07132
35 -0.00782 -0.06081 -0.16256 0.00564 0.04261 -0.00154
36 -0.00154 0.00029 -0.00123 0.00345 -0.00072 -0.00203
37 -0.16329 -0.30345 -0.19828 -0.50611 0.01447 0.16122
38 -0.07369 -0.11758 -0.07867 -0.19337 0.02944 0.06250
39 -0.00627 -0.01548 -0.00852 -0.02335 -0.00343 0.00549
40 -0.27147 0.00189 0.16286 -0.16235 -0.33211 -0.08549
41 -0.19008 -0.01967 0.14234 -0.13954 -0.23277 -0.06994
42 -0.01040 -0.00126 0.00670 -0.00281 -0.00937 -0.00219
43 0.52662 -0.33186 -0.04786 0.00941 -0.21286 -0.15323
44 -0.27958 0.19579 -0.00232 -0.05043 0.05210 0.07712
45 0.01579 -0.00821 -0.00134 -0.00226 -0.00951 -0.00645
46 -0.04942 0.02421 0.03006 -0.03126 0.01800 -0.03386
47 0.47301 0.00782 0.02355 -0.33490 0.33282 -0.13159
48 -0.00035 0.00263 -0.00083 -0.00888 0.00231 -0.00394
49 0.10824 0.39001 -0.25361 -0.16313 -0.12203 -0.11861
50 0.05142 0.28827 -0.19986 -0.14041 -0.06976 -0.12655
51 0.00489 0.01277 -0.01014 -0.00471 -0.00343 -0.00276
52 -0.25919 -0.29360 -0.24203 -0.03505 0.00674 -0.11848
53 0.13021 0.18354 0.15320 0.03926 -0.02938 0.02330
54 -0.00905 -0.00767 -0.00822 -0.00231 -0.00149 -0.00571
55 0.00953 0.02633 0.03584 -0.03174 0.01717 -0.03395
56 -0.15735 -0.17753 0.36643 -0.15690 0.08714 -0.06061
57 -0.00009 -0.00226 0.00756 -0.00514 -0.00073 -0.00431
43 44 45 46 47 48
P.Frequency 1386.61 1426.54 1477.15 1498.29 1544.11 1604.43
1 -0.00794 0.03140 -0.00036 0.01331 -0.00449 0.01049
2 -0.00963 0.00298 0.03067 -0.00033 0.01726 -0.00119
3 -0.00041 0.00114 0.00028 0.00043 0.00002 0.00036
4 -0.01219 -0.09195 0.05045 -0.05970 0.05986 -0.08418
5 0.09116 -0.03123 -0.11053 -0.01120 -0.05379 -0.02172
6 0.00012 -0.00361 0.00117 -0.00219 0.00188 -0.00318
7 -0.06234 0.01846 -0.03687 0.01453 -0.08824 0.11399
8 -0.06404 0.02902 0.01077 0.05936 -0.02256 0.04110
9 -0.00257 0.00079 -0.00124 0.00084 -0.00328 0.00426
10 0.07871 0.02176 -0.01899 0.08593 0.06243 -0.11642
11 -0.03483 0.05580 0.05180 -0.04150 0.01904 0.04407
12 0.00254 0.00113 -0.00045 0.00292 0.00233 -0.00386
13 -0.02067 0.00035 0.03643 -0.04159 -0.01195 0.05855
14 0.06086 -0.10951 -0.04525 -0.06670 -0.06301 -0.02795
15 -0.00028 -0.00054 0.00108 -0.00180 -0.00067 0.00183
16 -0.07996 0.03635 -0.02935 -0.01230 -0.02440 -0.08404
17 -0.06817 -0.02423 -0.04442 0.10047 0.04392 -0.02549
18 -0.00311 0.00120 -0.00146 0.00043 -0.00083 -0.00317
19 0.00399 -0.06833 0.00502 0.04271 0.03442 0.03549
20 0.05759 0.02334 0.07283 0.01279 -0.01282 0.04108
21 0.00046 -0.00238 0.00052 0.00147 0.00115 0.00143
22 0.00017 0.00082 -0.00012 -0.00034 0.00026 0.00030
23 -0.00072 -0.00031 -0.00064 -0.00007 0.00030 -0.00017
24 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00002
25 0.02629 0.09315 0.03377 -0.04556 -0.09402 -0.07102
26 -0.01049 0.04771 -0.02979 -0.06782 -0.01387 -0.03563
27 0.00082 0.00365 0.00106 -0.00198 -0.00333 -0.00270
28 -0.01757 -0.02135 -0.06859 -0.03460 0.12556 0.07241
29 -0.01762 0.00475 -0.02585 0.04192 -0.03625 -0.02453
30 -0.00075 -0.00069 -0.00256 -0.00108 0.00416 0.00238
31 -0.04703 -0.00975 0.01712 0.01806 -0.05602 -0.04336
32 -0.00289 -0.07419 0.09783 0.03207 -0.02899 0.02229
33 -0.00158 -0.00076 0.00101 0.00070 -0.00188 -0.00132
34 0.15033 0.03146 -0.00501 0.02523 0.01844 0.10004
35 0.02555 0.03725 0.02041 -0.07780 0.08117 -0.00094
36 0.00566 0.00184 -0.00009 0.00050 0.00111 0.00335
37 0.15843 0.01182 -0.29009 0.03089 -0.14612 0.01591
38 0.06851 -0.00558 -0.10854 0.00941 -0.05306 0.00497
39 0.00631 0.00066 -0.01177 0.00110 -0.00696 0.00249
40 0.04521 -0.06476 0.21063 -0.18501 0.17289 -0.11992
41 0.00212 -0.01437 0.16244 -0.05304 0.13854 -0.09863
42 0.00180 -0.00545 0.00720 -0.00916 0.00572 -0.00452
43 -0.10964 -0.12554 0.08330 -0.32055 -0.06387 0.13242
44 0.06098 0.13405 0.00796 0.16538 0.09061 -0.08097
45 -0.00355 -0.00122 0.00431 -0.00893 0.00036 0.00305
46 -0.01871 -0.01761 0.03389 -0.06434 -0.02348 0.06164
47 0.03762 0.32427 0.14145 0.26170 0.19054 0.01189
48 -0.00319 -0.00014 0.00255 -0.00360 -0.00092 0.00434
49 -0.10575 -0.32556 -0.06417 0.20226 0.07509 0.06299
50 -0.09301 -0.20695 -0.09610 0.07640 0.09219 0.04363
51 -0.00271 -0.01299 -0.00073 0.00799 0.00183 0.00237
52 -0.04737 -0.14708 0.20725 0.21462 -0.20868 -0.07363
53 -0.00597 0.06726 -0.17586 -0.08579 0.13967 0.05068
54 -0.00286 -0.00440 0.00466 0.00652 -0.00469 -0.00154
55 -0.04277 -0.01616 0.02548 0.02471 -0.06603 -0.04901
56 -0.30171 0.17000 -0.34107 -0.14402 0.14135 -0.04546
57 -0.00495 -0.00210 0.00199 0.00258 -0.00389 -0.00223
49 50 51 52 53 54
P.Frequency 1635.95 1663.86 3153.03 3176.10 3191.44 3209.03
1 0.00537 0.01155 -0.00018 0.00027 -0.00014 0.00026
2 0.00772 0.01690 -0.00033 0.00010 -0.00037 -0.00026
3 0.00028 0.00056 -0.00001 0.00001 -0.00001 0.00001
4 -0.02444 -0.02499 0.00284 -0.00015 0.00154 0.00045
5 -0.06044 -0.12891 0.00196 -0.00015 0.00084 0.00005
6 -0.00117 -0.00157 0.00012 0.00000 0.00005 0.00002
7 0.02553 0.03459 0.03660 0.00105 0.01900 -0.00620
8 0.05591 0.08560 -0.06307 -0.00171 -0.02925 0.01087
9 0.00118 0.00164 0.00101 0.00003 0.00053 -0.00017
10 0.03828 0.05247 0.01460 -0.00357 -0.03162 0.00534
11 -0.05391 -0.08034 0.03248 -0.00662 -0.06320 0.00721
12 0.00119 0.00165 0.00069 -0.00017 -0.00146 0.00021
13 -0.02476 -0.02913 -0.00870 0.00142 0.00119 -0.05083
14 0.04981 0.11528 -0.00127 0.00016 0.00171 -0.00198
15 -0.00061 -0.00045 -0.00031 0.00005 0.00005 -0.00183
16 -0.01020 0.00169 -0.00028 -0.00028 0.00038 0.00016
17 0.02840 -0.08630 -0.00011 0.00010 -0.00035 0.00115
18 -0.00015 -0.00026 -0.00002 -0.00000 -0.00000 0.00001
19 -0.02996 0.00661 -0.00027 0.00124 -0.00183 -0.00120
20 -0.09896 0.04855 -0.00009 0.00113 -0.00057 -0.00112
21 -0.00152 0.00046 -0.00000 0.00006 -0.00006 -0.00005
22 0.00021 0.00001 0.00002 -0.00002 -0.00002 0.00002
23 0.00032 -0.00023 0.00001 0.00000 -0.00002 0.00005
24 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000
25 0.04812 -0.02084 -0.00132 0.01898 -0.01219 -0.01662
26 0.09393 -0.03133 0.00193 -0.03517 0.02148 0.02608
27 0.00206 -0.00082 -0.00003 0.00051 -0.00032 -0.00046
28 0.06303 -0.01127 0.00158 0.03066 0.00403 0.01416
29 -0.10507 0.03274 0.00324 0.06173 0.00766 0.02967
30 0.00193 -0.00033 0.00007 0.00133 0.00018 0.00061
31 -0.04164 0.00518 -0.00023 -0.01594 0.00991 0.04622
32 0.13099 -0.06742 -0.00001 -0.00197 -0.00008 -0.00013
33 -0.00087 -0.00009 -0.00001 -0.00055 0.00034 0.00160
34 0.00390 -0.00405 -0.00047 -0.00019 0.00009 -0.00048
35 -0.03207 0.09604 0.00016 0.00020 -0.00015 -0.00088
36 0.00025 0.00033 -0.00001 -0.00001 0.00001 -0.00001
37 -0.05273 -0.11429 -0.00587 0.00053 -0.00259 -0.00030
38 -0.02261 -0.04735 0.00236 0.00074 0.00185 0.00122
39 -0.00239 -0.00501 -0.00014 0.00003 -0.00015 0.00009
40 -0.09843 -0.12538 -0.44280 -0.01019 -0.21014 0.08249
41 -0.01386 -0.00438 0.72392 0.01657 0.33600 -0.13463
42 -0.00417 -0.00565 -0.01280 -0.00031 -0.00624 0.00242
43 -0.10964 -0.13652 -0.18962 0.03933 0.37030 -0.05725
44 0.01584 0.00675 -0.37703 0.07647 0.72133 -0.10730
45 -0.00447 -0.00502 -0.00834 0.00177 0.01771 -0.00299
46 -0.02391 -0.01989 0.10866 -0.01919 -0.04078 0.58292
47 -0.04055 -0.14563 0.00493 -0.00104 -0.00497 0.02917
48 -0.00314 -0.00268 0.00360 -0.00077 -0.00164 0.02135
49 -0.16791 0.05197 0.01308 -0.24078 0.14251 0.18350
50 -0.02718 0.00983 -0.02015 0.39998 -0.23228 -0.29902
51 -0.00650 0.00191 0.00025 -0.00679 0.00374 0.00509
52 -0.17800 0.03604 -0.01750 -0.37101 -0.04011 -0.16884
53 0.00907 0.01193 -0.03482 -0.71223 -0.07632 -0.32345
54 -0.00722 0.00150 -0.00074 -0.01596 -0.00152 -0.00746
55 -0.04092 0.00133 0.00737 0.20333 -0.10260 -0.52079
56 -0.17052 0.11015 0.00002 0.00666 -0.00136 -0.01038
57 -0.00466 0.00029 0.00027 0.00699 -0.00326 -0.01794
55 56 57
P.Frequency 3220.84 3232.44 3821.10
1 -0.00044 -0.00101 0.02574
2 -0.00017 0.00055 -0.05426
3 -0.00001 -0.00002 0.00026
4 0.00030 0.00111 0.00124
5 0.00060 0.00042 -0.00158
6 0.00002 0.00007 0.00003
7 0.00411 -0.00121 -0.00088
8 -0.00588 0.00068 0.00073
9 0.00012 -0.00003 -0.00003
10 -0.00503 0.00596 0.00031
11 -0.01105 0.01534 -0.00056
12 -0.00023 0.00028 0.00003
13 -0.00962 0.06312 0.00005
14 -0.00017 0.00191 0.00029
15 -0.00035 0.00226 0.00001
16 0.00054 0.00021 0.00039
17 -0.00023 -0.00175 0.00002
18 0.00001 0.00003 0.00001
19 0.00100 -0.00044 -0.00016
20 0.00094 0.00032 0.00018
21 0.00004 -0.00001 -0.00000
22 -0.00009 -0.00006 -0.00003
23 0.00004 -0.00009 -0.00002
24 -0.00000 -0.00000 -0.00000
25 0.02992 -0.00784 0.00024
26 -0.05002 0.01368 0.00007
27 0.00083 -0.00022 0.00001
28 -0.01221 0.00856 0.00013
29 -0.01833 0.01850 -0.00027
30 -0.00050 0.00038 0.00001
31 0.04942 0.04316 0.00029
32 0.00050 -0.00008 -0.00006
33 0.00171 0.00150 0.00001
34 -0.00021 0.00036 0.00023
35 -0.00126 -0.00102 0.00065
36 0.00000 0.00002 0.00002
37 0.00008 0.00222 -0.41078
38 -0.00356 -0.00997 0.87521
39 -0.00009 -0.00004 -0.00422
40 -0.04956 0.00452 0.00261
41 0.08042 -0.00466 -0.00313
42 -0.00146 0.00024 0.00003
43 0.06555 -0.08021 -0.00145
44 0.12835 -0.16009 -0.00180
45 0.00315 -0.00381 0.00008
46 0.11279 -0.73610 -0.00938
47 0.00519 -0.03518 -0.00154
48 0.00407 -0.02725 -0.00063
49 -0.35606 0.09291 -0.00163
50 0.58091 -0.14838 0.00097
51 -0.01026 0.00299 -0.00017
52 0.12678 -0.10622 -0.00053
53 0.23396 -0.20378 -0.00021
54 0.00620 -0.00494 0.00008
55 -0.57882 -0.50126 -0.00643
56 -0.01456 -0.01079 -0.00076
57 -0.02078 -0.01807 -0.00026
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || -0.003 0.001 0.048
2 0.000 || -0.005 0.006 -0.031
3 0.000 || -0.005 0.002 0.079
4 0.000 || 0.099 0.091 0.005
5 0.000 || -0.032 -0.188 -0.002
6 0.000 || -0.243 -0.141 -0.008
7 78.392 || -0.025 0.028 0.021
8 168.196 || 0.074 0.116 0.011
9 174.522 || 0.000 0.023 -0.336
10 197.923 || 0.003 0.041 0.052
11 266.816 || 0.154 0.278 0.410
12 271.013 || -0.038 -0.168 0.299
13 332.872 || -0.294 -0.029 0.029
14 353.506 || 0.061 -0.034 1.339
15 476.100 || -0.016 -0.006 0.001
16 486.993 || 0.042 0.023 -0.024
17 492.151 || -0.197 -0.029 -0.012
18 511.986 || 0.142 -0.015 0.001
19 538.312 || -0.486 0.097 -0.025
20 597.528 || 0.011 -0.004 0.202
21 602.632 || -0.234 0.242 -0.070
22 659.312 || -0.083 -0.013 0.084
23 738.963 || 0.022 -0.012 0.261
24 782.247 || 1.187 -0.379 -0.068
25 793.212 || 0.100 -0.017 1.412
26 818.144 || 0.087 -0.106 -0.024
27 829.609 || -0.036 0.025 0.002
28 875.413 || -0.033 -0.056 0.109
29 896.649 || 0.934 -0.333 0.016
30 927.160 || 0.024 0.043 -0.009
31 977.154 || 0.040 -0.043 0.051
32 990.550 || -0.033 0.041 -0.105
33 1078.544 || -0.581 -0.009 -0.007
34 1098.841 || 0.372 -0.129 0.009
35 1123.032 || 0.225 -0.059 0.019
36 1175.311 || -1.252 0.132 -0.047
37 1193.428 || -0.486 -0.051 -0.018
38 1219.183 || -0.867 0.235 -0.033
39 1236.869 || -0.308 0.010 -0.008
40 1260.278 || 1.064 0.258 0.045
41 1297.596 || 1.775 -0.361 0.055
42 1370.922 || -0.019 -0.152 -0.004
43 1386.606 || -0.383 0.485 -0.008
44 1426.538 || -1.555 0.578 -0.050
45 1477.145 || 0.027 -0.346 0.001
46 1498.293 || -0.357 0.087 -0.014
47 1544.113 || 0.818 0.481 0.028
48 1604.425 || -0.709 -0.123 -0.023
49 1635.953 || 1.178 0.341 0.044
50 1663.863 || -0.516 -0.405 -0.022
51 3153.033 || 0.775 0.007 0.028
52 3176.100 || 0.405 0.091 0.016
53 3191.441 || 0.119 -0.004 0.003
54 3209.030 || 0.139 -0.261 0.003
55 3220.836 || -0.189 0.610 -0.002
56 3232.442 || 0.627 0.034 0.017
57 3821.103 || -1.608 0.257 -0.050
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000101 0.002 0.098 0.050
2 0.000 || 0.000044 0.001 0.043 0.022
3 0.000 || 0.000273 0.006 0.266 0.135
4 0.000 || 0.000784 0.018 0.764 0.388
5 0.000 || 0.001574 0.036 1.534 0.779
6 0.000 || 0.003429 0.079 3.342 1.696
7 78.392 || 0.000079 0.002 0.077 0.039
8 168.196 || 0.000825 0.019 0.804 0.408
9 174.522 || 0.004906 0.113 4.783 2.427
10 197.923 || 0.000190 0.004 0.185 0.094
11 266.816 || 0.011633 0.268 11.340 5.755
12 271.013 || 0.005172 0.119 5.042 2.559
13 332.872 || 0.003819 0.088 3.723 1.890
14 353.506 || 0.077942 1.798 75.982 38.564
15 476.100 || 0.000012 0.000 0.012 0.006
16 486.993 || 0.000124 0.003 0.121 0.061
17 492.151 || 0.001726 0.040 1.682 0.854
18 511.986 || 0.000879 0.020 0.857 0.435
19 538.312 || 0.010675 0.246 10.406 5.282
20 597.528 || 0.001770 0.041 1.726 0.876
21 602.632 || 0.005120 0.118 4.991 2.533
22 659.312 || 0.000611 0.014 0.596 0.302
23 738.963 || 0.002971 0.069 2.896 1.470
24 782.247 || 0.067531 1.558 65.833 33.413
25 793.212 || 0.086865 2.004 84.680 42.979
26 818.144 || 0.000839 0.019 0.818 0.415
27 829.609 || 0.000085 0.002 0.082 0.042
28 875.413 || 0.000696 0.016 0.679 0.344
29 896.649 || 0.042616 0.983 41.544 21.085
30 927.160 || 0.000109 0.003 0.106 0.054
31 977.154 || 0.000263 0.006 0.256 0.130
32 990.550 || 0.000599 0.014 0.583 0.296
33 1078.544 || 0.014658 0.338 14.289 7.252
34 1098.841 || 0.006732 0.155 6.563 3.331
35 1123.032 || 0.002358 0.054 2.298 1.167
36 1175.311 || 0.068762 1.586 67.033 34.022
37 1193.428 || 0.010345 0.239 10.085 5.118
38 1219.183 || 0.035008 0.808 34.128 17.321
39 1236.869 || 0.004121 0.095 4.018 2.039
40 1260.278 || 0.052063 1.201 50.753 25.759
41 1297.596 || 0.142369 3.285 138.789 70.440
42 1370.922 || 0.001012 0.023 0.986 0.501
43 1386.606 || 0.016570 0.382 16.154 8.199
44 1426.538 || 0.119389 2.754 116.386 59.070
45 1477.145 || 0.005219 0.120 5.088 2.582
46 1498.293 || 0.005861 0.135 5.714 2.900
47 1544.113 || 0.039084 0.902 38.101 19.338
48 1604.425 || 0.022492 0.519 21.926 11.128
49 1635.953 || 0.065250 1.505 63.609 32.284
50 1663.863 || 0.018677 0.431 18.207 9.241
51 3153.033 || 0.026050 0.601 25.394 12.889
52 3176.100 || 0.007489 0.173 7.300 3.705
53 3191.441 || 0.000619 0.014 0.603 0.306
54 3209.030 || 0.003798 0.088 3.702 1.879
55 3220.836 || 0.017692 0.408 17.247 8.753
56 3232.442 || 0.017080 0.394 16.650 8.451
57 3821.103 || 0.115087 2.655 112.192 56.942
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 122778.3s wall: 122864.1s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 6.000 1.635
8 35.000 2.160
9 6.000 1.635
10 6.000 1.635
11 6.000 1.635
12 6.000 1.635
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -6.84840518 2.62409220 -0.27530696 1.576
2 -4.27411277 2.83431480 -0.18157251 1.635
3 -3.05790827 5.12495802 -0.12812194 1.635
4 -0.40100448 5.21434522 -0.03304739 1.635
5 1.01080064 3.04442998 0.00542640 1.635
6 -0.18870179 0.65262462 -0.04853104 1.635
7 1.12531308 -1.68998921 -0.01492227 1.635
8 4.74752411 -1.74538331 0.10728062 2.160
9 -0.10637567 -3.96648638 -0.06761145 1.635
10 -2.76557839 -4.03484821 -0.15928046 1.635
11 -4.13383802 -1.83683286 -0.19706367 1.635
12 -2.89150238 0.52704776 -0.14313114 1.635
13 -7.59154768 4.28237112 -0.28152656 1.172
14 -4.14197341 6.86090211 -0.15843370 1.172
15 0.52936408 7.03287226 0.00943966 1.172
16 3.04464525 3.13935720 0.07842962 1.172
17 0.96094762 -5.70490395 -0.03816174 1.172
18 -3.71414259 -5.84359595 -0.19978657 1.172
19 -6.17107164 -1.87790458 -0.26721808 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 66, 0 ) 0
2 ( 31, 0 ) 0
3 ( 44, 0 ) 0
4 ( 47, 0 ) 0
5 ( 45, 0 ) 0
6 ( 31, 0 ) 0
7 ( 28, 0 ) 0
8 ( 100, 0 ) 0
9 ( 41, 0 ) 0
10 ( 46, 0 ) 0
11 ( 44, 0 ) 0
12 ( 30, 0 ) 0
13 ( 64, 0 ) 0
14 ( 68, 0 ) 0
15 ( 67, 0 ) 0
16 ( 52, 0 ) 0
17 ( 65, 0 ) 0
18 ( 68, 0 ) 0
19 ( 58, 0 ) 0
number of -cosmo- surface points = 995
molecular surface = 196.411 angstrom**2
molecular volume = 106.324 angstrom**3
G(cav/disp) = 1.842 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 110
Alpha electrons : 55
Beta electrons : 55
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: 458
number of shells: 182
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 17.0 434
Br 1.15 112 20.0 590
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 966
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 10 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40575E-07
Largest S eigenvalue : 9.82304E-06
!! The overlap matrix has 10 vectors deemed linearly dependent with
eigenvalues:
1.41D-07 2.08D-07 3.90D-07 7.98D-07 1.84D-06 2.27D-06 3.30D-06 7.98D-06
8.38D-06 9.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Br1C10H7O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 145516.0
Time prior to 1st pass: 145516.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240614
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -3034.8854349064 -3.94D+03 3.51D-08 9.14D-09145695.7
d= 0,ls=0.0,diis 2 -3034.8854349064 -1.68D-11 2.35D-08 9.41D-09145875.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62236606
Stack Space remaining (MW): 62.26 62256300
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -3034.8989719543 -1.35D-02 7.92D-04 8.20D-03146068.3
d= 0,ls=0.0,diis 2 -3034.9012747725 -2.30D-03 1.33D-04 2.30D-03146260.7
d= 0,ls=0.0,diis 3 -3034.9014356175 -1.61D-04 5.40D-05 1.17D-03146452.9
d= 0,ls=0.0,diis 4 -3034.9015535550 -1.18D-04 1.65D-05 9.92D-05146645.9
d= 0,ls=0.0,diis 5 -3034.9015636289 -1.01D-05 4.59D-06 7.46D-06146838.1
d= 0,ls=0.0,diis 6 -3034.9015643519 -7.23D-07 1.41D-06 1.05D-06147030.5
Total DFT energy = -3034.901564351947
One electron energy = -6002.031108925667
Coulomb energy = 2220.119247823334
Exchange-Corr. energy = -156.902653155421
Nuclear repulsion energy = 902.807636395680
COSMO energy = 1.105313510127
Numeric. integr. density = 110.000013457226
Total iterative time = 1514.4s
COSMO solvation results
-----------------------
gas phase energy = -3034.885434906439
sol phase energy = -3034.901564351947
(electrostatic) solvation energy = 0.016129445508 ( 10.12 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.828974D+02
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.000595 8 Br s
Vector 2 Occ=2.000000D+00 E=-6.252926D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 0.973488 8 Br s 206 -0.051410 8 Br s
209 -0.047520 8 Br s 229 0.026716 8 Br dxx
232 0.026678 8 Br dyy 234 0.026681 8 Br dzz
207 -0.025846 8 Br s
Vector 3 Occ=2.000000D+00 E=-5.634645D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.998890 8 Br px 212 -0.047328 8 Br py
213 0.033413 8 Br pz
Vector 4 Occ=2.000000D+00 E=-5.634314D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.999572 8 Br pz 211 -0.033650 8 Br px
Vector 5 Occ=2.000000D+00 E=-5.634294D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 9.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.999121 8 Br py 211 0.047129 8 Br px
Vector 6 Occ=2.000000D+00 E=-1.917146D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552718 1 O s 2 0.463199 1 O s
10 0.040290 1 O s
Vector 7 Occ=2.000000D+00 E=-1.025410D+01
MO Center= -2.3D+00, 1.5D+00, -9.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452609 2 C s
39 0.045942 2 C s 35 0.039263 2 C s
Vector 8 Occ=2.000000D+00 E=-1.024447D+01
MO Center= 6.0D-01, -8.9D-01, -7.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565288 7 C s 176 0.452528 7 C s
184 0.044248 7 C s 180 0.036556 7 C s
198 -0.029257 7 C dxx
Vector 9 Occ=2.000000D+00 E=-1.021075D+01
MO Center= -1.0D-01, 3.5D-01, -2.6D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564969 6 C s 147 0.452237 6 C s
151 0.043568 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020341D+01
MO Center= -1.5D+00, 2.8D-01, -7.6D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.564888 12 C s 361 0.452165 12 C s
365 0.042935 12 C s
Vector 11 Occ=2.000000D+00 E=-1.019529D+01
MO Center= -5.9D-02, -2.1D+00, -3.6D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.564604 9 C s 274 0.452276 9 C s
282 0.041573 9 C s 278 0.039666 9 C s
Vector 12 Occ=2.000000D+00 E=-1.018974D+01
MO Center= -1.8D+00, -1.6D+00, -9.4D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.408323 10 C s 331 0.390155 11 C s
303 0.327193 10 C s 332 0.312546 11 C s
311 0.040671 10 C s 336 0.028923 11 C s
307 0.025076 10 C s
Vector 13 Occ=2.000000D+00 E=-1.018906D+01
MO Center= -1.8D+00, -1.5D+00, -9.5D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 -0.408757 11 C s 302 0.389926 10 C s
332 -0.327301 11 C s 303 0.312319 10 C s
311 0.030693 10 C s 336 -0.030092 11 C s
307 0.027778 10 C s 340 -0.027704 11 C s
184 -0.025168 7 C s
Vector 14 Occ=2.000000D+00 E=-1.018888D+01
MO Center= -2.1D-01, 2.8D+00, -1.8D-02, r^2= 3.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564100 4 C s 89 0.451950 4 C s
97 0.047068 4 C s 93 0.036638 4 C s
Vector 15 Occ=2.000000D+00 E=-1.018266D+01
MO Center= -1.6D+00, 2.7D+00, -6.8D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564641 3 C s 60 0.452264 3 C s
68 0.042015 3 C s 64 0.040851 3 C s
155 0.026692 6 C s
Vector 16 Occ=2.000000D+00 E=-1.018101D+01
MO Center= 5.3D-01, 1.6D+00, 2.8D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564592 5 C s 118 0.452128 5 C s
122 0.043233 5 C s 126 0.031058 5 C s
184 0.030320 7 C s 39 0.029775 2 C s
157 0.028798 6 C py
Vector 17 Occ=2.000000D+00 E=-8.714090D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.943126 8 Br s 208 0.063579 8 Br s
209 -0.025580 8 Br s
Vector 18 Occ=2.000000D+00 E=-6.542689D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.029093 8 Br px 217 0.108273 8 Br px
210 -0.053057 8 Br s 215 -0.046953 8 Br py
189 0.044414 7 C px 256 -0.038419 8 Br fxyy
258 -0.038483 8 Br fxzz 253 -0.036271 8 Br fxxx
216 0.034454 8 Br pz 223 0.034037 8 Br px
Vector 19 Occ=2.000000D+00 E=-6.531992D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.006924 8 Br pz 219 0.065319 8 Br pz
222 0.036019 8 Br pz 214 -0.033912 8 Br px
Vector 20 Occ=2.000000D+00 E=-6.531483D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.013155 8 Br py 218 0.077370 8 Br py
214 0.046139 8 Br px 221 0.032189 8 Br py
259 -0.028179 8 Br fyyy 261 -0.028118 8 Br fyzz
254 -0.026738 8 Br fxxy
Vector 21 Occ=2.000000D+00 E=-2.657717D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.961841 8 Br dxx 234 -0.498994 8 Br dzz
232 -0.463281 8 Br dyy 230 -0.120659 8 Br dxy
231 0.098039 8 Br dxz 235 0.082810 8 Br dxx
240 -0.045273 8 Br dzz 238 -0.042205 8 Br dyy
Vector 22 Occ=2.000000D+00 E=-2.654695D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.669078 8 Br dxz 237 0.144311 8 Br dxz
233 -0.076046 8 Br dyz 229 -0.056304 8 Br dxx
234 0.055970 8 Br dzz
Vector 23 Occ=2.000000D+00 E=-2.654307D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 1.667362 8 Br dxy 236 0.144577 8 Br dxy
232 -0.073417 8 Br dyy 229 0.070308 8 Br dxx
233 0.055489 8 Br dyz
Vector 24 Occ=2.000000D+00 E=-2.645747D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.672375 8 Br dyz 239 0.142747 8 Br dyz
231 0.076611 8 Br dxz 230 -0.054595 8 Br dxy
Vector 25 Occ=2.000000D+00 E=-2.645746D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.845547 8 Br dyy 234 -0.826398 8 Br dzz
230 0.079656 8 Br dxy 238 0.072346 8 Br dyy
240 -0.070517 8 Br dzz 231 0.052812 8 Br dxz
233 -0.026373 8 Br dyz
Vector 26 Occ=2.000000D+00 E=-1.077174D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.505686 1 O s 10 0.367441 1 O s
2 -0.172479 1 O s 35 0.140025 2 C s
39 0.128871 2 C s 1 -0.111774 1 O s
155 0.100969 6 C s 40 0.091795 2 C px
369 -0.086743 12 C s 389 0.086036 13 H s
Vector 27 Occ=2.000000D+00 E=-8.988137D-01
MO Center= -4.6D-01, -1.2D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.237148 6 C s 180 0.208780 7 C s
365 0.200409 12 C s 278 0.156922 9 C s
336 0.139467 11 C s 207 0.131265 8 Br s
122 0.130091 5 C s 307 0.129723 10 C s
369 0.103033 12 C s 93 0.095991 4 C s
Vector 28 Occ=2.000000D+00 E=-8.461226D-01
MO Center= -3.2D-01, 6.1D-01, -3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -0.213734 8 Br s 93 0.204229 4 C s
64 0.195975 3 C s 180 -0.180318 7 C s
278 -0.172097 9 C s 35 0.165281 2 C s
209 -0.154290 8 Br s 122 0.146600 5 C s
307 -0.112454 10 C s 365 0.091876 12 C s
Vector 29 Occ=2.000000D+00 E=-8.207082D-01
MO Center= 1.0D-01, -6.5D-01, -2.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.364918 8 Br s 209 0.264321 8 Br s
336 -0.228254 11 C s 307 -0.189490 10 C s
365 -0.149050 12 C s 208 0.137815 8 Br s
122 0.127689 5 C s 180 0.116533 7 C s
93 0.090122 4 C s 340 -0.089850 11 C s
Vector 30 Occ=2.000000D+00 E=-7.648432D-01
MO Center= -3.0D-01, 2.3D-01, -3.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.307349 8 Br s 209 0.215879 8 Br s
35 0.199608 2 C s 365 0.197064 12 C s
122 -0.182822 5 C s 278 -0.155880 9 C s
93 -0.145890 4 C s 208 0.120481 8 Br s
307 -0.109511 10 C s 336 0.103820 11 C s
Vector 31 Occ=2.000000D+00 E=-7.622206D-01
MO Center= -6.9D-01, 6.3D-01, -4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.262406 6 C s 64 0.246919 3 C s
278 0.164311 9 C s 307 0.160893 10 C s
93 0.148137 4 C s 365 -0.132571 12 C s
207 0.130088 8 Br s 68 0.108557 3 C s
35 0.104696 2 C s 122 -0.103559 5 C s
Vector 32 Occ=2.000000D+00 E=-7.254335D-01
MO Center= -5.3D-01, -7.4D-02, -4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.228721 8 Br s 336 0.225316 11 C s
180 -0.180735 7 C s 122 0.175783 5 C s
35 -0.165338 2 C s 209 0.164506 8 Br s
278 -0.160478 9 C s 307 0.138631 10 C s
93 0.135923 4 C s 64 -0.104335 3 C s
Vector 33 Occ=2.000000D+00 E=-6.506203D-01
MO Center= -1.3D+00, 7.1D-01, -6.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.214393 3 C s 278 -0.189945 9 C s
122 -0.158875 5 C s 35 -0.138044 2 C s
68 0.137853 3 C s 151 0.116866 6 C s
37 0.115591 2 C py 336 0.107447 11 C s
7 -0.104653 1 O px 8 0.089393 1 O py
Vector 34 Occ=2.000000D+00 E=-6.361151D-01
MO Center= -8.4D-01, 3.2D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.230175 4 C s 307 -0.231008 10 C s
35 -0.123506 2 C s 180 0.120359 7 C s
151 -0.116581 6 C s 365 0.108130 12 C s
124 0.097290 5 C py 338 0.097596 11 C py
336 0.096893 11 C s 122 -0.096305 5 C s
Vector 35 Occ=2.000000D+00 E=-6.060236D-01
MO Center= -1.3D+00, 3.5D-01, -6.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.181425 7 C s 365 -0.179152 12 C s
7 0.166281 1 O px 152 0.140661 6 C px
207 -0.135868 8 Br s 336 0.133849 11 C s
11 0.127196 1 O px 3 0.114000 1 O px
35 0.102139 2 C s 36 -0.100419 2 C px
Vector 36 Occ=2.000000D+00 E=-5.577293D-01
MO Center= -1.3D+00, 5.7D-01, -6.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.155093 11 C s 122 0.136317 5 C s
7 -0.133673 1 O px 93 -0.129556 4 C s
307 -0.129765 10 C s 8 0.114787 1 O py
182 -0.112248 7 C py 279 0.106852 9 C px
11 -0.098053 1 O px 36 0.097504 2 C px
Vector 37 Occ=2.000000D+00 E=-5.264114D-01
MO Center= -1.1D+00, 1.7D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -0.123103 11 C px 65 0.116070 3 C px
367 0.111412 12 C py 94 -0.103345 4 C px
450 0.097877 19 H s 37 -0.095215 2 C py
440 0.089856 18 H s 308 -0.088950 10 C px
333 -0.089208 11 C px 420 -0.089037 16 H s
Vector 38 Occ=2.000000D+00 E=-5.172711D-01
MO Center= -8.9D-01, 5.0D-01, -5.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.145152 3 C py 280 -0.134427 9 C py
400 0.125665 14 H s 180 -0.122655 7 C s
338 0.122733 11 C py 35 -0.117203 2 C s
124 -0.117426 5 C py 64 0.114150 3 C s
62 0.104129 3 C py 430 0.103797 17 H s
Vector 39 Occ=2.000000D+00 E=-4.920829D-01
MO Center= -7.9D-01, 6.7D-01, -4.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.139695 5 C px 7 0.131910 1 O px
36 -0.121019 2 C px 153 0.114654 6 C py
182 -0.104019 7 C py 119 -0.100263 5 C px
309 0.099510 10 C py 366 0.099922 12 C px
420 -0.096487 16 H s 11 0.095104 1 O px
Vector 40 Occ=2.000000D+00 E=-4.681152D-01
MO Center= -1.1D+00, 1.0D-01, -6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.134661 9 C px 308 -0.130316 10 C px
366 0.127460 12 C px 94 0.124794 4 C px
152 -0.121124 6 C px 65 -0.105088 3 C px
7 0.101872 1 O px 430 0.096395 17 H s
8 0.094134 1 O py 275 0.094368 9 C px
Vector 41 Occ=2.000000D+00 E=-4.473032D-01
MO Center= -9.1D-01, 4.4D-01, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.151953 7 C py 66 0.138550 3 C py
280 0.125698 9 C py 338 -0.112319 11 C py
367 0.111530 12 C py 37 -0.110903 2 C py
178 -0.108955 7 C py 153 0.101591 6 C py
400 0.099685 14 H s 62 0.098005 3 C py
Vector 42 Occ=2.000000D+00 E=-4.378722D-01
MO Center= -2.0D+00, 9.6D-01, -8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.222803 1 O pz 13 0.200360 1 O pz
38 0.188007 2 C pz 5 0.152678 1 O pz
368 0.140495 12 C pz 34 0.122266 2 C pz
154 0.110554 6 C pz 42 0.103510 2 C pz
67 0.097792 3 C pz 364 0.089356 12 C pz
Vector 43 Occ=2.000000D+00 E=-4.334119D-01
MO Center= -3.4D-01, -5.0D-01, -3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.186830 11 C px 220 -0.182896 8 Br px
181 0.181621 7 C px 217 -0.166618 8 Br px
333 0.129803 11 C px 450 -0.128420 19 H s
177 0.120240 7 C px 449 -0.110488 19 H s
371 -0.100544 12 C py 341 0.099261 11 C px
Vector 44 Occ=2.000000D+00 E=-4.190422D-01
MO Center= -1.0D+00, 8.8D-01, -5.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.186556 4 C py 309 0.155037 10 C py
124 -0.148566 5 C py 91 0.131342 4 C py
8 0.124845 1 O py 99 0.118883 4 C py
410 0.112690 15 H s 305 0.108306 10 C py
120 -0.106811 5 C py 409 0.105938 15 H s
Vector 45 Occ=2.000000D+00 E=-4.052333D-01
MO Center= -1.3D+00, 1.9D-01, -6.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180029 1 O py 10 -0.149930 1 O s
12 0.147657 1 O py 280 0.132306 9 C py
123 -0.131254 5 C px 4 0.126596 1 O py
430 -0.116595 17 H s 6 -0.113700 1 O s
41 -0.109735 2 C py 66 0.105429 3 C py
Vector 46 Occ=2.000000D+00 E=-3.971751D-01
MO Center= -9.9D-01, -5.1D-02, -5.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.226310 1 O pz 13 0.205460 1 O pz
183 -0.175239 7 C pz 5 0.155008 1 O pz
154 -0.132359 6 C pz 281 -0.129188 9 C pz
219 -0.115606 8 Br pz 187 -0.113386 7 C pz
179 -0.112530 7 C pz 38 0.098908 2 C pz
Vector 47 Occ=2.000000D+00 E=-3.873527D-01
MO Center= -8.7D-01, 7.2D-01, -5.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.172487 4 C px 65 0.170389 3 C px
8 0.139618 1 O py 12 0.121197 1 O py
61 0.120497 3 C px 90 -0.119972 4 C px
220 0.114264 8 Br px 98 -0.111307 4 C px
123 0.106077 5 C px 308 -0.105010 10 C px
Vector 48 Occ=2.000000D+00 E=-3.591935D-01
MO Center= -6.4D-01, 1.9D-01, -4.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.148966 2 C py 41 0.118520 2 C py
220 -0.114427 8 Br px 182 -0.112276 7 C py
366 0.109059 12 C px 66 -0.107770 3 C py
95 0.107193 4 C py 152 -0.104888 6 C px
33 0.103548 2 C py 338 0.098967 11 C py
Vector 49 Occ=2.000000D+00 E=-3.527580D-01
MO Center= -8.4D-01, 3.5D-01, -5.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.124823 6 C px 337 0.112483 11 C px
367 -0.111421 12 C py 366 -0.108189 12 C px
8 -0.106745 1 O py 124 -0.098780 5 C py
220 0.094878 8 Br px 218 -0.093019 8 Br py
7 -0.092386 1 O px 338 0.091820 11 C py
Vector 50 Occ=2.000000D+00 E=-3.429785D-01
MO Center= -6.1D-01, 1.1D+00, -4.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.184565 4 C pz 9 0.175916 1 O pz
13 0.165359 1 O pz 125 -0.164518 5 C pz
100 -0.139260 4 C pz 67 -0.128509 3 C pz
219 0.124860 8 Br pz 129 -0.121485 5 C pz
5 0.120857 1 O pz 92 -0.120391 4 C pz
Vector 51 Occ=2.000000D+00 E=-3.312083D-01
MO Center= 3.4D-01, -8.3D-01, -1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297446 8 Br pz 222 0.230719 8 Br pz
225 0.178908 8 Br pz 339 -0.170730 11 C pz
310 -0.148891 10 C pz 343 -0.129559 11 C pz
314 -0.114240 10 C pz 335 -0.112050 11 C pz
368 -0.111137 12 C pz 306 -0.097481 10 C pz
Vector 52 Occ=2.000000D+00 E=-3.054914D-01
MO Center= 2.3D+00, -8.5D-01, 4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.407139 8 Br py 221 0.339675 8 Br py
224 0.271588 8 Br py 215 -0.096728 8 Br py
186 -0.077871 7 C py 123 -0.063960 5 C px
279 0.063351 9 C px 199 0.061967 7 C dxy
269 0.058343 8 Br fyyy 271 0.058367 8 Br fyzz
Vector 53 Occ=2.000000D+00 E=-2.734024D-01
MO Center= -1.1D-01, -1.1D-01, -2.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.251334 8 Br pz 222 0.195888 8 Br pz
225 0.184069 8 Br pz 9 -0.154293 1 O pz
13 -0.148820 1 O pz 183 -0.146464 7 C pz
339 0.135598 11 C pz 187 -0.121566 7 C pz
154 -0.120566 6 C pz 343 0.117822 11 C pz
Vector 54 Occ=2.000000D+00 E=-2.670113D-01
MO Center= -8.2D-01, 3.1D-01, -5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.183628 12 C pz 154 0.175120 6 C pz
281 -0.168612 9 C pz 67 -0.161633 3 C pz
96 -0.158003 4 C pz 310 -0.152054 10 C pz
372 0.149215 12 C pz 285 -0.144290 9 C pz
158 0.141806 6 C pz 71 -0.140052 3 C pz
Vector 55 Occ=2.000000D+00 E=-2.236571D-01
MO Center= -9.1D-01, 6.8D-01, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.185575 5 C pz 129 -0.179389 5 C pz
38 0.168856 2 C pz 42 0.158018 2 C pz
13 -0.150162 1 O pz 183 0.148296 7 C pz
9 -0.145762 1 O pz 67 0.141656 3 C pz
71 0.137462 3 C pz 339 -0.133800 11 C pz
Vector 56 Occ=0.000000D+00 E=-6.098478D-02
MO Center= -7.9D-01, -1.1D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.325209 7 C pz 347 0.304005 11 C pz
187 0.270221 7 C pz 343 0.257105 11 C pz
42 -0.236892 2 C pz 183 0.205256 7 C pz
289 -0.196919 9 C pz 129 -0.195061 5 C pz
339 0.189991 11 C pz 285 -0.186508 9 C pz
Vector 57 Occ=0.000000D+00 E=-3.678423D-02
MO Center= -8.2D-01, 2.8D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -0.425069 12 C pz 162 0.406012 6 C pz
318 0.313734 10 C pz 289 -0.300711 9 C pz
104 -0.299099 4 C pz 75 0.288087 3 C pz
158 0.257981 6 C pz 314 0.258862 10 C pz
372 -0.257796 12 C pz 100 -0.251991 4 C pz
Vector 58 Occ=0.000000D+00 E=-2.329243D-02
MO Center= 2.3D+00, -9.4D-01, 5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.674664 8 Br s 189 -1.337782 7 C px
188 -0.936026 7 C s 226 -0.891623 8 Br px
223 -0.582551 8 Br px 422 -0.513911 16 H s
373 -0.504739 12 C s 184 -0.498873 7 C s
161 0.394853 6 C py 131 0.388884 5 C px
Vector 59 Occ=0.000000D+00 E=-8.271869D-03
MO Center= -9.5D-01, 4.2D-01, -5.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.220559 7 C px 210 -2.074992 8 Br s
422 1.850609 16 H s 452 1.739924 19 H s
315 -1.640725 10 C s 345 1.512451 11 C px
131 -1.381868 5 C px 72 -1.285321 3 C s
432 1.253979 17 H s 287 -1.075080 9 C px
Vector 60 Occ=0.000000D+00 E= 3.085441D-03
MO Center= -1.3D+00, 5.1D-03, -6.8D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 3.496477 7 C px 287 -2.646494 9 C px
432 2.622066 17 H s 210 -2.525073 8 Br s
315 -2.308381 10 C s 402 -2.023373 14 H s
73 -1.831224 3 C px 188 1.624085 7 C s
130 1.558739 5 C s 72 -1.486628 3 C s
Vector 61 Occ=0.000000D+00 E= 7.890464D-03
MO Center= -9.5D-01, 1.5D+00, -4.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 2.640210 15 H s 442 -1.738942 18 H s
452 -1.718080 19 H s 375 -1.708503 12 C py
103 -1.627524 4 C py 102 -1.465512 4 C px
315 -1.333269 10 C s 317 -1.272089 10 C py
161 -1.257132 6 C py 422 1.260440 16 H s
Vector 62 Occ=0.000000D+00 E= 1.176811D-02
MO Center= -6.2D-01, 6.2D-01, -4.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.817748 6 C pz 133 0.813018 5 C pz
191 0.657419 7 C pz 104 -0.370788 4 C pz
42 0.344829 2 C pz 347 0.324379 11 C pz
46 0.309979 2 C pz 289 -0.307319 9 C pz
129 0.294935 5 C pz 158 -0.261206 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.337573D-02
MO Center= -1.0D+00, -6.6D-01, -6.2D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 3.611796 18 H s 317 2.794774 10 C py
412 2.687076 15 H s 432 -2.679969 17 H s
288 -2.430462 9 C py 103 -2.183832 4 C py
210 1.897507 8 Br s 101 -1.815977 4 C s
130 -1.489538 5 C s 189 -1.296363 7 C px
Vector 64 Occ=0.000000D+00 E= 2.631051D-02
MO Center= -5.4D-01, 5.8D-01, -4.0D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 -3.790545 16 H s 131 3.732291 5 C px
402 3.199440 14 H s 345 -3.076811 11 C px
452 -2.974913 19 H s 432 2.287119 17 H s
374 2.030636 12 C px 74 -1.937723 3 C py
73 1.917078 3 C px 160 -1.607369 6 C px
Vector 65 Occ=0.000000D+00 E= 3.495767D-02
MO Center= 1.1D+00, -5.9D-01, -7.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -1.232730 12 C pz 162 1.198677 6 C pz
228 1.198081 8 Br pz 191 -1.163603 7 C pz
347 0.809192 11 C pz 289 0.731802 9 C pz
46 0.676982 2 C pz 219 -0.584290 8 Br pz
225 -0.523562 8 Br pz 133 -0.329503 5 C pz
Vector 66 Occ=0.000000D+00 E= 3.710078D-02
MO Center= 9.2D-02, 4.8D-01, -3.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 4.599526 8 Br s 189 -2.489014 7 C px
402 2.401608 14 H s 74 -1.845822 3 C py
101 1.729694 4 C s 226 -1.654416 8 Br px
452 -1.436925 19 H s 287 -1.282821 9 C px
412 -1.214997 15 H s 392 -1.100754 13 H s
Vector 67 Occ=0.000000D+00 E= 5.002441D-02
MO Center= -5.5D-01, -4.5D-01, -4.4D-02, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 4.743443 19 H s 315 -4.317460 10 C s
442 -4.017562 18 H s 130 3.944617 5 C s
345 3.397621 11 C px 102 -3.225034 4 C px
412 3.161452 15 H s 101 3.078614 4 C s
422 -2.988141 16 H s 210 -2.873269 8 Br s
Vector 68 Occ=0.000000D+00 E= 5.396516D-02
MO Center= 1.7D-01, 6.1D-01, -1.2D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.470247 7 C px 402 5.354731 14 H s
210 -5.070341 8 Br s 412 -4.226400 15 H s
432 -4.211209 17 H s 74 -3.238059 3 C py
103 3.075697 4 C py 442 3.084297 18 H s
288 -2.416610 9 C py 317 2.305508 10 C py
Vector 69 Occ=0.000000D+00 E= 5.876202D-02
MO Center= -6.1D-01, 2.1D-01, -5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 2.681883 12 C pz 46 -1.977538 2 C pz
347 -1.498021 11 C pz 162 -1.165484 6 C pz
228 1.121082 8 Br pz 225 -0.417100 8 Br pz
219 -0.407637 8 Br pz 133 0.356898 5 C pz
318 0.337319 10 C pz 104 -0.290862 4 C pz
Vector 70 Occ=0.000000D+00 E= 6.454030D-02
MO Center= -1.4D-01, 9.5D-01, -2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.476560 6 C pz 191 -2.237812 7 C pz
376 -1.981920 12 C pz 289 1.908954 9 C pz
318 -1.594912 10 C pz 347 1.422047 11 C pz
104 -0.886840 4 C pz 133 -0.742221 5 C pz
46 0.453379 2 C pz 75 0.320315 3 C pz
Vector 71 Occ=0.000000D+00 E= 6.711749D-02
MO Center= -1.2D+00, -8.3D-02, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.058041 6 C pz 376 -2.578460 12 C pz
191 -1.892784 7 C pz 46 1.838171 2 C pz
75 -1.832109 3 C pz 133 -1.726453 5 C pz
104 0.959652 4 C pz 289 0.786518 9 C pz
347 0.754280 11 C pz 318 0.487350 10 C pz
Vector 72 Occ=0.000000D+00 E= 6.994489D-02
MO Center= -1.3D-03, 2.4D-01, -1.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 7.601263 8 Br s 44 2.904996 2 C px
189 -2.904830 7 C px 188 -2.421600 7 C s
226 -2.422829 8 Br px 102 1.749829 4 C px
452 1.733024 19 H s 14 1.717253 1 O s
344 -1.621679 11 C s 74 1.524763 3 C py
Vector 73 Occ=0.000000D+00 E= 7.858872D-02
MO Center= -1.5D-01, 1.4D-01, -2.3D-02, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 5.748103 7 C px 315 -5.652863 10 C s
442 5.195020 18 H s 412 5.114912 15 H s
402 -4.978173 14 H s 188 4.491840 7 C s
317 4.052599 10 C py 452 -3.388731 19 H s
103 -3.341755 4 C py 74 3.307545 3 C py
Vector 74 Occ=0.000000D+00 E= 8.385532D-02
MO Center= 1.2D+00, -4.1D-01, 1.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.142514 7 C px 210 -8.935925 8 Br s
315 6.416074 10 C s 101 -5.619764 4 C s
422 -5.234537 16 H s 344 5.046191 11 C s
432 4.100513 17 H s 374 3.838227 12 C px
288 3.683450 9 C py 160 -3.385988 6 C px
Vector 75 Occ=0.000000D+00 E= 9.437588D-02
MO Center= 4.0D-02, 2.7D-02, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 8.374435 10 C s 422 5.284264 16 H s
130 -5.250886 5 C s 101 -4.523340 4 C s
102 4.475036 4 C px 412 -4.369574 15 H s
103 3.940808 4 C py 210 -3.589936 8 Br s
344 3.449892 11 C s 72 3.195405 3 C s
Vector 76 Occ=0.000000D+00 E= 9.870513D-02
MO Center= -3.3D-01, -8.2D-01, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -3.869489 12 C pz 162 3.574660 6 C pz
46 2.729799 2 C pz 133 -2.167653 5 C pz
347 2.086102 11 C pz 191 -1.803123 7 C pz
75 -1.492376 3 C pz 104 1.122069 4 C pz
228 1.110963 8 Br pz 318 -0.940639 10 C pz
Vector 77 Occ=0.000000D+00 E= 1.021852D-01
MO Center= -2.7D+00, 1.5D+00, -1.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -6.963966 8 Br s 44 6.896166 2 C px
160 5.708083 6 C px 452 5.124581 19 H s
374 -4.955071 12 C px 345 4.650054 11 C px
422 3.882770 16 H s 14 3.666909 1 O s
392 3.161328 13 H s 402 2.880391 14 H s
Vector 78 Occ=0.000000D+00 E= 1.079371D-01
MO Center= -8.7D-02, 8.2D-01, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -2.143810 6 C pz 191 2.101779 7 C pz
133 2.079458 5 C pz 289 -1.805421 9 C pz
376 1.368350 12 C pz 104 -1.078708 4 C pz
318 0.833373 10 C pz 75 -0.702087 3 C pz
228 -0.530996 8 Br pz 71 0.383098 3 C pz
Vector 79 Occ=0.000000D+00 E= 1.137300D-01
MO Center= -1.3D+00, -2.1D+00, -7.5D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -11.465707 10 C s 189 11.272039 7 C px
287 -9.563085 9 C px 210 -8.321687 8 Br s
72 -6.687913 3 C s 432 6.432482 17 H s
73 -6.167605 3 C px 317 6.188414 10 C py
442 5.648992 18 H s 130 5.318221 5 C s
Vector 80 Occ=0.000000D+00 E= 1.147013D-01
MO Center= -4.5D-01, 3.6D+00, -2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 6.157629 14 H s 412 5.909267 15 H s
103 -5.491710 4 C py 44 -4.301797 2 C px
101 -4.197798 4 C s 73 4.154407 3 C px
130 -3.895985 5 C s 74 -3.653065 3 C py
161 -2.854547 6 C py 373 -2.765850 12 C s
Vector 81 Occ=0.000000D+00 E= 1.166908D-01
MO Center= -1.3D+00, -2.5D-01, -7.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 15.023061 10 C s 101 -12.270062 4 C s
130 -9.973384 5 C s 73 9.103268 3 C px
72 8.225064 3 C s 287 7.742038 9 C px
442 7.299243 18 H s 188 -6.807383 7 C s
373 -6.208816 12 C s 317 6.132811 10 C py
Vector 82 Occ=0.000000D+00 E= 1.200086D-01
MO Center= -7.8D-01, -7.9D-02, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.066541 12 C pz 191 0.998974 7 C pz
104 -0.914787 4 C pz 347 -0.893644 11 C pz
318 -0.870604 10 C pz 46 0.531642 2 C pz
162 0.392585 6 C pz 228 -0.345354 8 Br pz
314 0.346953 10 C pz 225 -0.293201 8 Br pz
Vector 83 Occ=0.000000D+00 E= 1.320323D-01
MO Center= -8.9D-01, 1.0D+00, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.504633 4 C pz 75 -3.043162 3 C pz
318 -2.725145 10 C pz 133 -2.348311 5 C pz
162 2.285309 6 C pz 347 2.193178 11 C pz
289 1.824394 9 C pz 376 -1.794805 12 C pz
46 1.358510 2 C pz 191 -1.104442 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.334621D-01
MO Center= -1.5D+00, -7.5D-01, -7.7D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 10.603923 11 C px 288 -8.967429 9 C py
452 8.902287 19 H s 432 -8.112584 17 H s
131 -6.873128 5 C px 344 -5.036004 11 C s
160 4.837774 6 C px 402 -4.835922 14 H s
374 -4.789050 12 C px 422 4.754197 16 H s
Vector 85 Occ=0.000000D+00 E= 1.346685D-01
MO Center= -8.2D-01, -1.1D+00, -5.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.905224 7 C px 210 -5.445312 8 Br s
432 -5.286276 17 H s 44 -4.669281 2 C px
422 4.419444 16 H s 101 -4.280202 4 C s
130 -3.851852 5 C s 316 3.839312 10 C px
315 3.728294 10 C s 190 3.380813 7 C py
Vector 86 Occ=0.000000D+00 E= 1.415695D-01
MO Center= -1.9D-01, 2.0D+00, -2.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 10.904052 16 H s 131 -7.380807 5 C px
74 6.679350 3 C py 402 -6.666122 14 H s
189 -5.705919 7 C px 374 -4.922998 12 C px
210 4.382478 8 Br s 130 -4.010267 5 C s
45 -3.016611 2 C py 315 2.996791 10 C s
Vector 87 Occ=0.000000D+00 E= 1.478557D-01
MO Center= -1.1D+00, 4.2D-01, -6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.741892 12 C pz 46 4.488232 2 C pz
75 -2.807084 3 C pz 289 2.758577 9 C pz
191 -1.857513 7 C pz 318 -1.634475 10 C pz
162 1.294606 6 C pz 347 1.293080 11 C pz
133 1.160433 5 C pz 104 0.404395 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.507462D-01
MO Center= -2.5D-01, 1.1D+00, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.845321 10 C s 412 -6.371665 15 H s
103 5.088361 4 C py 344 4.375865 11 C s
130 -4.000702 5 C s 402 3.782904 14 H s
73 3.680293 3 C px 74 -3.349730 3 C py
189 3.292624 7 C px 45 3.182021 2 C py
Vector 89 Occ=0.000000D+00 E= 1.526522D-01
MO Center= -7.1D-01, 8.4D-01, -4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 5.029511 8 Br s 44 4.736271 2 C px
374 -3.624312 12 C px 432 3.424955 17 H s
131 -3.220428 5 C px 102 2.790938 4 C px
73 -2.584784 3 C px 442 -2.509257 18 H s
39 -2.459097 2 C s 161 -2.267996 6 C py
Vector 90 Occ=0.000000D+00 E= 1.591692D-01
MO Center= -6.8D-01, -6.6D-01, -5.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.600247 10 C s 130 -11.820111 5 C s
101 -11.014824 4 C s 442 9.367344 18 H s
287 9.066650 9 C px 102 8.572740 4 C px
317 8.077653 10 C py 344 7.346631 11 C s
422 6.978697 16 H s 72 6.943498 3 C s
Vector 91 Occ=0.000000D+00 E= 1.679031D-01
MO Center= -7.7D-01, -4.7D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.942681 7 C pz 347 3.560318 11 C pz
376 -3.310978 12 C pz 318 -1.836393 10 C pz
75 1.183718 3 C pz 289 -1.052440 9 C pz
162 -0.999425 6 C pz 228 -0.699285 8 Br pz
225 -0.462659 8 Br pz 46 -0.451921 2 C pz
Vector 92 Occ=0.000000D+00 E= 1.702043D-01
MO Center= 5.4D-02, 9.8D-03, -2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 11.894577 8 Br s 131 -7.592838 5 C px
189 -6.240956 7 C px 422 6.204973 16 H s
374 -5.253868 12 C px 412 -5.017899 15 H s
188 -4.858844 7 C s 288 -4.520344 9 C py
160 4.403020 6 C px 103 3.960099 4 C py
Vector 93 Occ=0.000000D+00 E= 1.752023D-01
MO Center= -1.3D+00, 7.2D-01, -6.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.721904 4 C s 315 -8.444536 10 C s
103 8.045401 4 C py 72 -7.880178 3 C s
345 7.553628 11 C px 210 -6.957048 8 Br s
412 -6.913681 15 H s 130 6.706386 5 C s
74 -6.525683 3 C py 452 6.449287 19 H s
Vector 94 Occ=0.000000D+00 E= 1.867579D-01
MO Center= -8.4D-01, -2.2D-01, -3.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 22.505955 10 C s 101 -12.080438 4 C s
287 9.664211 9 C px 72 9.337395 3 C s
130 -9.170529 5 C s 288 8.733620 9 C py
344 8.198484 11 C s 73 7.829042 3 C px
373 -7.800686 12 C s 161 7.564085 6 C py
Vector 95 Occ=0.000000D+00 E= 1.887733D-01
MO Center= -9.2D-01, 7.2D-02, -5.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -9.609442 4 C py 74 9.151461 3 C py
288 -8.883274 9 C py 317 8.643895 10 C py
189 8.388201 7 C px 188 8.126001 7 C s
375 7.826858 12 C py 132 7.596783 5 C py
161 -7.502230 6 C py 346 -7.469073 11 C py
Vector 96 Occ=0.000000D+00 E= 1.893584D-01
MO Center= -8.6D-02, 4.3D-01, -3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.335528 3 C pz 104 -3.101790 4 C pz
46 -2.888135 2 C pz 133 2.779457 5 C pz
289 2.577026 9 C pz 318 -2.489510 10 C pz
162 -1.912969 6 C pz 347 1.625092 11 C pz
376 1.324978 12 C pz 191 -0.845738 7 C pz
Vector 97 Occ=0.000000D+00 E= 1.929380D-01
MO Center= -1.2D-02, 1.1D+00, -2.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 15.622361 8 Br s 189 -13.073637 7 C px
74 8.021544 3 C py 72 7.956319 3 C s
44 6.788343 2 C px 375 6.765288 12 C py
315 6.599224 10 C s 130 -6.503411 5 C s
188 -6.201882 7 C s 101 -5.596415 4 C s
Vector 98 Occ=0.000000D+00 E= 1.989873D-01
MO Center= -1.0D+00, -6.2D-01, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.845349 7 C pz 289 -5.243589 9 C pz
318 4.824052 10 C pz 46 4.733182 2 C pz
75 -3.711349 3 C pz 347 -3.455871 11 C pz
104 3.096142 4 C pz 133 -2.508890 5 C pz
376 -2.175099 12 C pz 228 -0.646604 8 Br pz
Vector 99 Occ=0.000000D+00 E= 2.043094D-01
MO Center= 8.9D-01, -5.7D-01, 8.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 17.769107 7 C px 315 -17.327958 10 C s
210 -15.426464 8 Br s 130 12.677038 5 C s
188 11.097204 7 C s 101 10.984124 4 C s
72 -10.900004 3 C s 373 10.704912 12 C s
287 -9.390967 9 C px 102 -9.133828 4 C px
Vector 100 Occ=0.000000D+00 E= 2.127528D-01
MO Center= 1.2D+00, 4.3D-01, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 15.134273 6 C pz 376 -10.750199 12 C pz
133 -8.491360 5 C pz 191 -7.939577 7 C pz
104 5.304487 4 C pz 46 4.274073 2 C pz
75 -3.862138 3 C pz 289 3.660211 9 C pz
347 3.645177 11 C pz 318 -2.471845 10 C pz
Vector 101 Occ=0.000000D+00 E= 2.179124D-01
MO Center= -3.1D-01, 3.6D-01, -4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 13.408966 6 C pz 376 -11.382428 12 C pz
191 -8.314358 7 C pz 347 4.890202 11 C pz
289 3.247208 9 C pz 46 2.652521 2 C pz
318 -2.380622 10 C pz 133 -2.315196 5 C pz
251 -0.992357 8 Br dyz 228 0.767220 8 Br pz
Vector 102 Occ=0.000000D+00 E= 2.206975D-01
MO Center= -2.0D-01, 3.9D-01, -2.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 28.840911 10 C s 101 -16.562877 4 C s
344 15.630908 11 C s 130 -13.894302 5 C s
72 13.527896 3 C s 210 -11.772199 8 Br s
287 11.356187 9 C px 102 10.479171 4 C px
346 9.260929 11 C py 189 8.585471 7 C px
Vector 103 Occ=0.000000D+00 E= 2.217051D-01
MO Center= -4.1D-01, 7.2D-01, -3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.922049 4 C s 130 -6.623790 5 C s
73 6.374751 3 C px 315 6.177957 10 C s
132 5.817306 5 C py 374 4.909251 12 C px
160 -4.846984 6 C px 344 4.565750 11 C s
103 -4.161615 4 C py 189 4.175288 7 C px
Vector 104 Occ=0.000000D+00 E= 2.290939D-01
MO Center= -5.6D-01, 1.4D-02, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 37.779703 10 C s 101 -27.321076 4 C s
130 -25.287407 5 C s 72 20.613078 3 C s
190 16.545984 7 C py 344 15.331657 11 C s
73 15.166940 3 C px 373 -15.225282 12 C s
287 14.984223 9 C px 188 -12.558973 7 C s
Vector 105 Occ=0.000000D+00 E= 2.377114D-01
MO Center= -1.0D+00, 6.0D-01, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -16.726372 10 C s 101 15.937060 4 C s
374 -13.775084 12 C px 189 -13.186304 7 C px
160 11.609936 6 C px 344 -11.116911 11 C s
73 -10.211340 3 C px 130 9.170206 5 C s
44 8.697080 2 C px 159 -7.027255 6 C s
Vector 106 Occ=0.000000D+00 E= 2.399920D-01
MO Center= -4.1D-01, 1.5D-01, -3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -13.927749 10 C s 101 13.674164 4 C s
189 -12.681345 7 C px 130 9.913791 5 C s
375 -9.363636 12 C py 210 6.327619 8 Br s
316 -5.735202 10 C px 288 -5.627216 9 C py
74 -5.592351 3 C py 344 -5.536257 11 C s
Vector 107 Occ=0.000000D+00 E= 2.445706D-01
MO Center= -1.2D+00, -1.9D-01, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.673003 10 C s 189 -8.329619 7 C px
130 -6.612393 5 C s 317 -6.463988 10 C py
287 6.419075 9 C px 345 -6.253735 11 C px
422 6.164094 16 H s 131 -5.656902 5 C px
452 -5.332031 19 H s 344 5.269932 11 C s
Vector 108 Occ=0.000000D+00 E= 2.524198D-01
MO Center= 1.6D+00, -6.2D-01, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.760216 6 C pz 376 -4.283271 12 C pz
347 2.408223 11 C pz 289 2.331309 9 C pz
191 -2.062942 7 C pz 318 -2.056356 10 C pz
249 1.897815 8 Br dxz 228 -1.148694 8 Br pz
225 1.133492 8 Br pz 219 1.078294 8 Br pz
Vector 109 Occ=0.000000D+00 E= 2.569243D-01
MO Center= -9.8D-01, 6.9D-01, -6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 25.942335 10 C s 101 -16.086113 4 C s
161 13.282573 6 C py 72 11.742330 3 C s
188 -11.766685 7 C s 130 -11.368649 5 C s
189 -10.253632 7 C px 287 9.871021 9 C px
373 -9.644556 12 C s 344 9.431298 11 C s
Vector 110 Occ=0.000000D+00 E= 2.625010D-01
MO Center= -9.9D-01, 7.6D-01, -6.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.596983 10 C s 189 -16.505900 7 C px
130 -15.936067 5 C s 160 14.209056 6 C px
287 13.972414 9 C px 72 13.465442 3 C s
101 -12.870749 4 C s 374 -11.985307 12 C px
373 -11.829483 12 C s 73 9.324670 3 C px
Vector 111 Occ=0.000000D+00 E= 2.749413D-01
MO Center= -2.0D-01, -1.9D-01, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.783039 10 C s 161 14.658415 6 C py
344 11.982119 11 C s 45 10.894554 2 C py
346 10.564626 11 C py 287 10.309093 9 C px
131 9.791787 5 C px 188 -9.673380 7 C s
101 -8.933406 4 C s 288 8.130020 9 C py
Vector 112 Occ=0.000000D+00 E= 2.774467D-01
MO Center= -2.1D+00, 8.8D-01, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.974168 2 C pz 376 -6.400749 12 C pz
75 -3.399176 3 C pz 17 -2.599864 1 O pz
347 2.151389 11 C pz 162 2.029563 6 C pz
104 1.835581 4 C pz 133 -1.504181 5 C pz
225 1.374075 8 Br pz 219 1.117990 8 Br pz
Vector 113 Occ=0.000000D+00 E= 2.861384D-01
MO Center= -9.1D-01, 5.5D-02, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 13.729071 10 C s 101 -11.720735 4 C s
130 -9.124751 5 C s 72 8.792307 3 C s
344 8.637718 11 C s 74 5.728175 3 C py
103 -5.742914 4 C py 316 5.452084 10 C px
345 -5.469353 11 C px 287 5.242133 9 C px
Vector 114 Occ=0.000000D+00 E= 2.878912D-01
MO Center= -1.9D+00, 4.6D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 25.787272 10 C s 101 -22.521486 4 C s
130 -16.212138 5 C s 73 15.181938 3 C px
344 13.900547 11 C s 72 11.702060 3 C s
189 11.611892 7 C px 374 10.648079 12 C px
316 8.920164 10 C px 190 8.853007 7 C py
Vector 115 Occ=0.000000D+00 E= 2.960757D-01
MO Center= -4.0D-01, 4.2D-01, -3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 10.804666 10 C s 101 -9.603647 4 C s
374 9.163848 12 C px 130 -8.221938 5 C s
44 -8.140900 2 C px 189 7.864015 7 C px
375 7.105231 12 C py 160 -6.815702 6 C px
210 -6.321550 8 Br s 73 6.172221 3 C px
Vector 116 Occ=0.000000D+00 E= 3.006764D-01
MO Center= -4.4D-01, -4.3D-02, -4.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 10.819158 12 C py 315 10.481877 10 C s
130 -9.314061 5 C s 345 -9.136961 11 C px
102 9.004031 4 C px 44 8.470670 2 C px
103 7.769363 4 C py 316 7.703665 10 C px
101 -7.219292 4 C s 317 7.099617 10 C py
Vector 117 Occ=0.000000D+00 E= 3.137399D-01
MO Center= 6.8D-01, -6.6D-02, 1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 34.789339 10 C s 130 -23.671489 5 C s
287 19.927596 9 C px 101 -19.561066 4 C s
72 19.219217 3 C s 102 16.623280 4 C px
373 -15.013533 12 C s 190 13.708417 7 C py
188 -13.475711 7 C s 210 12.573700 8 Br s
Vector 118 Occ=0.000000D+00 E= 3.169201D-01
MO Center= 8.6D-01, -5.2D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 4.225654 7 C pz 225 -4.123056 8 Br pz
46 3.104647 2 C pz 317 2.856794 10 C py
219 -2.816498 8 Br pz 74 2.537700 3 C py
376 -2.468939 12 C pz 162 -2.345425 6 C pz
131 -2.297715 5 C px 288 -2.273018 9 C py
Vector 119 Occ=0.000000D+00 E= 3.170701D-01
MO Center= -9.2D-01, 1.3D-01, 7.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 11.283647 10 C py 131 -10.185394 5 C px
74 10.101560 3 C py 288 -8.858263 9 C py
422 7.967906 16 H s 101 -7.208392 4 C s
442 7.212513 18 H s 432 -7.111222 17 H s
130 -6.665250 5 C s 375 6.667302 12 C py
Vector 120 Occ=0.000000D+00 E= 3.274386D-01
MO Center= -1.2D+00, 1.5D+00, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 14.623316 3 C py 103 -13.479380 4 C py
402 -8.443984 14 H s 161 -7.991112 6 C py
315 -7.346683 10 C s 45 -7.113763 2 C py
412 7.116021 15 H s 132 6.615002 5 C py
344 -6.436647 11 C s 210 6.369024 8 Br s
Vector 121 Occ=0.000000D+00 E= 3.282182D-01
MO Center= -1.5D+00, -7.0D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.376974 4 C s 315 -18.596772 10 C s
130 15.865541 5 C s 73 -15.307034 3 C px
317 -14.498331 10 C py 344 -13.287656 11 C s
316 -11.760302 10 C px 374 -11.466059 12 C px
190 -10.967935 7 C py 442 -10.997282 18 H s
Vector 122 Occ=0.000000D+00 E= 3.406166D-01
MO Center= -3.0D-01, 5.8D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.981007 6 C py 190 -8.967645 7 C py
288 8.194852 9 C py 101 7.140202 4 C s
103 7.052751 4 C py 282 -6.974154 9 C s
130 6.866596 5 C s 132 -6.209126 5 C py
73 -5.839405 3 C px 68 5.509152 3 C s
Vector 123 Occ=0.000000D+00 E= 3.449524D-01
MO Center= 4.7D-01, -5.5D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.140079 7 C px 184 -6.681234 7 C s
160 -6.272840 6 C px 210 -5.610537 8 Br s
373 5.526524 12 C s 188 5.488120 7 C s
374 5.316700 12 C px 317 -5.216448 10 C py
442 -4.832747 18 H s 130 3.441833 5 C s
Vector 124 Occ=0.000000D+00 E= 3.601335D-01
MO Center= -5.2D-01, 6.4D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 10.622839 7 C px 375 9.448868 12 C py
188 8.757108 7 C s 317 8.753327 10 C py
14 -8.679911 1 O s 346 -8.287122 11 C py
422 -8.020473 16 H s 131 7.847423 5 C px
315 -7.559080 10 C s 126 7.341189 5 C s
Vector 125 Occ=0.000000D+00 E= 3.645598D-01
MO Center= -7.4D-01, 3.2D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 9.023226 7 C px 374 6.735432 12 C px
44 -5.824087 2 C px 160 -5.485308 6 C px
210 -5.306059 8 Br s 131 -4.740126 5 C px
344 4.432301 11 C s 422 4.382738 16 H s
375 -4.268253 12 C py 282 4.050370 9 C s
Vector 126 Occ=0.000000D+00 E= 3.776986D-01
MO Center= -8.2D-01, -4.8D-02, -5.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 20.985547 7 C px 210 -20.733811 8 Br s
103 9.482843 4 C py 375 -9.406989 12 C py
72 -8.876739 3 C s 14 8.406394 1 O s
345 8.266086 11 C px 315 -7.982273 10 C s
373 7.667601 12 C s 101 7.369733 4 C s
Vector 127 Occ=0.000000D+00 E= 3.924875D-01
MO Center= -1.2D+00, 2.6D-01, -7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 16.364396 7 C px 210 -13.076705 8 Br s
44 -11.278892 2 C px 374 9.551100 12 C px
160 -7.782842 6 C px 102 -6.984163 4 C px
103 -6.570936 4 C py 311 -6.540301 10 C s
391 6.180994 13 H s 188 6.104705 7 C s
Vector 128 Occ=0.000000D+00 E= 4.078463D-01
MO Center= -5.6D-01, 4.0D-01, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.813899 7 C px 44 -8.845803 2 C px
210 -8.275658 8 Br s 160 -7.188415 6 C px
374 6.741043 12 C px 14 -5.990077 1 O s
373 4.782074 12 C s 188 4.470499 7 C s
102 -3.984836 4 C px 72 -3.441431 3 C s
Vector 129 Occ=0.000000D+00 E= 4.193892D-01
MO Center= -4.6D-01, -4.5D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 9.938379 12 C px 160 -8.772248 6 C px
155 -8.378841 6 C s 131 6.962330 5 C px
344 6.793969 11 C s 369 -6.362471 12 C s
210 -5.405163 8 Br s 14 5.111859 1 O s
345 -5.091858 11 C px 159 4.988739 6 C s
Vector 130 Occ=0.000000D+00 E= 4.259625D-01
MO Center= -6.3D-01, 7.5D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.784719 10 C s 101 -14.357362 4 C s
130 -10.044535 5 C s 344 9.673862 11 C s
375 8.995622 12 C py 72 8.815652 3 C s
316 7.358872 10 C px 102 7.272097 4 C px
210 -7.032622 8 Br s 374 6.801345 12 C px
Vector 131 Occ=0.000000D+00 E= 4.317930D-01
MO Center= -8.1D-01, -2.3D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -6.177220 8 Br s 288 6.068404 9 C py
14 5.621347 1 O s 282 -5.554128 9 C s
391 -5.462921 13 H s 155 5.275359 6 C s
126 5.148289 5 C s 16 4.937133 1 O py
44 4.630478 2 C px 190 -4.621986 7 C py
Vector 132 Occ=0.000000D+00 E= 4.433874D-01
MO Center= 8.3D-02, 6.9D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 17.356077 8 Br s 189 -12.346671 7 C px
188 -7.931185 7 C s 155 6.042119 6 C s
315 5.725877 10 C s 72 5.274903 3 C s
223 -5.259455 8 Br px 373 -5.083458 12 C s
97 -4.793179 4 C s 68 -4.716289 3 C s
Vector 133 Occ=0.000000D+00 E= 4.622509D-01
MO Center= -9.5D-01, 9.0D-01, -6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.361599 2 C px 14 8.286828 1 O s
39 -7.597636 2 C s 189 6.526874 7 C px
315 -5.142051 10 C s 73 -5.016685 3 C px
184 4.636294 7 C s 287 -4.568997 9 C px
369 -4.400124 12 C s 131 -3.644795 5 C px
Vector 134 Occ=0.000000D+00 E= 4.692091D-01
MO Center= -3.7D-01, 5.1D-01, -3.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.770824 7 C pz 162 2.616664 6 C pz
376 -1.275703 12 C pz 133 -1.111731 5 C pz
289 0.999514 9 C pz 46 0.958077 2 C pz
75 -0.666497 3 C pz 225 0.623638 8 Br pz
265 -0.541188 8 Br fxxz 267 -0.536738 8 Br fxyz
Vector 135 Occ=0.000000D+00 E= 4.701129D-01
MO Center= 9.5D-02, -6.2D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.944728 6 C px 374 -10.856740 12 C px
369 9.717175 12 C s 210 -8.053533 8 Br s
223 7.247932 8 Br px 161 -6.291684 6 C py
44 6.196455 2 C px 189 -5.903258 7 C px
131 -5.768618 5 C px 422 4.978797 16 H s
Vector 136 Occ=0.000000D+00 E= 4.759950D-01
MO Center= -1.3D+00, 4.6D-01, -6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.346244 10 C s 344 6.564023 11 C s
155 -6.405294 6 C s 374 5.940282 12 C px
68 5.890686 3 C s 73 5.646523 3 C px
101 -5.365896 4 C s 74 -5.271250 3 C py
402 5.177195 14 H s 345 -5.085844 11 C px
Vector 137 Occ=0.000000D+00 E= 4.864730D-01
MO Center= -6.8D-01, -1.0D+00, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 14.829815 8 Br s 189 -12.109844 7 C px
315 -9.042154 10 C s 344 -8.710819 11 C s
340 7.622574 11 C s 223 -5.484812 8 Br px
101 5.423919 4 C s 288 -5.296633 9 C py
282 -5.207234 9 C s 346 -4.216605 11 C py
Vector 138 Occ=0.000000D+00 E= 4.899548D-01
MO Center= -6.8D-01, 1.3D+00, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 14.401117 7 C px 130 10.495353 5 C s
210 -9.320796 8 Br s 160 -8.735678 6 C px
315 -7.891433 10 C s 373 7.860352 12 C s
72 -7.791935 3 C s 188 6.829267 7 C s
374 6.839901 12 C px 422 -6.754780 16 H s
Vector 139 Occ=0.000000D+00 E= 4.968546D-01
MO Center= -8.9D-01, 1.2D-01, -4.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.134020 2 C pz 162 1.021339 6 C pz
133 -0.951860 5 C pz 75 -0.861901 3 C pz
191 0.834657 7 C pz 225 -0.738366 8 Br pz
376 -0.599573 12 C pz 265 0.592489 8 Br fxxz
219 -0.554086 8 Br pz 289 -0.542233 9 C pz
Vector 140 Occ=0.000000D+00 E= 4.988094D-01
MO Center= -7.2D-01, 1.9D-01, -5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 7.688534 10 C s 126 -7.543761 5 C s
340 -7.434531 11 C s 39 7.162962 2 C s
184 6.914802 7 C s 101 -6.118398 4 C s
74 4.860282 3 C py 344 4.648513 11 C s
103 -4.606320 4 C py 311 4.565540 10 C s
Vector 141 Occ=0.000000D+00 E= 5.070822D-01
MO Center= -1.3D+00, 1.5D+00, -5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 9.856417 10 C s 97 6.710424 4 C s
14 6.442549 1 O s 126 -6.439184 5 C s
101 -6.206568 4 C s 340 5.179636 11 C s
288 4.794952 9 C py 72 4.717984 3 C s
68 -4.636406 3 C s 311 -4.527440 10 C s
Vector 142 Occ=0.000000D+00 E= 5.232430D-01
MO Center= -1.1D+00, 1.8D+00, -5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.137563 6 C pz 191 -1.118643 7 C pz
71 -0.846108 3 C pz 100 -0.716689 4 C pz
67 0.539794 3 C pz 75 0.533568 3 C pz
42 -0.489961 2 C pz 133 -0.457972 5 C pz
96 0.455118 4 C pz 104 0.376424 4 C pz
Vector 143 Occ=0.000000D+00 E= 5.264631D-01
MO Center= -6.7D-01, -1.4D+00, -5.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.845808 12 C pz 46 -1.440479 2 C pz
162 -1.226432 6 C pz 314 -0.890158 10 C pz
75 0.865251 3 C pz 285 -0.821498 9 C pz
318 0.759039 10 C pz 347 -0.724051 11 C pz
133 0.536531 5 C pz 310 0.521181 10 C pz
Vector 144 Occ=0.000000D+00 E= 5.342474D-01
MO Center= -9.1D-01, -2.3D-01, -6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -11.568547 10 C s 311 10.545254 10 C s
282 -8.904915 9 C s 130 7.897481 5 C s
126 -7.817351 5 C s 97 6.905610 4 C s
157 6.412538 6 C py 101 6.342154 4 C s
340 -6.139080 11 C s 371 -5.934836 12 C py
Vector 145 Occ=0.000000D+00 E= 5.397798D-01
MO Center= -6.1D-01, 2.5D-02, -3.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.142439 6 C pz 191 -0.991346 7 C pz
46 -0.941430 2 C pz 267 0.782005 8 Br fxyz
285 0.707885 9 C pz 343 -0.700357 11 C pz
129 -0.645799 5 C pz 376 0.595960 12 C pz
71 0.557325 3 C pz 315 0.541006 10 C s
Vector 146 Occ=0.000000D+00 E= 5.458785D-01
MO Center= -4.9D-01, 7.9D-01, -3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 18.740060 10 C s 101 -14.174192 4 C s
130 -10.516454 5 C s 344 9.133959 11 C s
72 7.800116 3 C s 68 -7.677616 3 C s
73 6.858975 3 C px 374 6.862874 12 C px
97 6.302048 4 C s 287 5.715964 9 C px
Vector 147 Occ=0.000000D+00 E= 5.538149D-01
MO Center= -7.9D-01, 1.7D-01, -5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 6.250326 12 C px 39 6.014644 2 C s
156 5.912719 6 C px 210 5.365694 8 Br s
186 -4.891501 7 C py 282 -4.892155 9 C s
41 -4.684449 2 C py 189 -4.415352 7 C px
342 4.349078 11 C py 340 3.962959 11 C s
Vector 148 Occ=0.000000D+00 E= 5.620902D-01
MO Center= -7.5D-01, 1.5D+00, -5.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 -4.322918 12 C pz 162 4.279534 6 C pz
191 -3.036998 7 C pz 46 2.322928 2 C pz
75 -2.056039 3 C pz 289 1.752044 9 C pz
104 1.534470 4 C pz 347 1.328496 11 C pz
133 -0.983700 5 C pz 318 -0.959924 10 C pz
Vector 149 Occ=0.000000D+00 E= 5.673674D-01
MO Center= -2.0D+00, 1.2D+00, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.013350 11 C s 160 7.619200 6 C px
97 -6.957177 4 C s 189 -6.807766 7 C px
68 6.712096 3 C s 374 -6.584638 12 C px
369 -6.328881 12 C s 126 5.632624 5 C s
391 5.219476 13 H s 345 5.177775 11 C px
Vector 150 Occ=0.000000D+00 E= 5.816455D-01
MO Center= -5.8D-01, -4.2D-01, -4.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.129612 7 C pz 162 -1.873989 6 C pz
289 -1.814315 9 C pz 285 1.025598 9 C pz
318 0.916593 10 C pz 225 -0.886579 8 Br pz
314 -0.684408 10 C pz 100 -0.636617 4 C pz
42 0.621990 2 C pz 343 -0.594417 11 C pz
Vector 151 Occ=0.000000D+00 E= 5.877941D-01
MO Center= -7.3D-01, 1.7D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 12.389040 10 C s 39 -9.024074 2 C s
189 8.981464 7 C px 101 -8.698134 4 C s
344 8.638988 11 C s 374 8.677648 12 C px
160 -7.114104 6 C px 161 6.017227 6 C py
14 5.975479 1 O s 130 -5.652927 5 C s
Vector 152 Occ=0.000000D+00 E= 5.924284D-01
MO Center= -4.6D-01, 1.7D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 2.054340 12 C pz 46 -1.555010 2 C pz
162 -1.384753 6 C pz 245 0.956997 8 Br dyz
100 -0.921093 4 C pz 314 0.905039 10 C pz
191 0.817433 7 C pz 251 -0.817917 8 Br dyz
343 -0.768856 11 C pz 129 0.736645 5 C pz
Vector 153 Occ=0.000000D+00 E= 6.014838D-01
MO Center= -8.9D-01, 5.3D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.800517 4 C s 189 7.510646 7 C px
210 -6.929239 8 Br s 315 -6.105196 10 C s
130 5.853498 5 C s 73 -5.556244 3 C px
157 -5.519442 6 C py 68 -5.049882 3 C s
371 4.878712 12 C py 391 -4.844051 13 H s
Vector 154 Occ=0.000000D+00 E= 6.068914D-01
MO Center= 1.8D-01, -6.2D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.153759 7 C s 189 8.779235 7 C px
39 8.547168 2 C s 210 -8.192749 8 Br s
223 7.188433 8 Br px 311 -6.490809 10 C s
317 5.358599 10 C py 126 -4.599576 5 C s
287 -4.471279 9 C px 315 -4.015068 10 C s
Vector 155 Occ=0.000000D+00 E= 6.098608D-01
MO Center= 8.4D-01, -6.2D-01, 3.8D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.044806 6 C pz 191 -2.599091 7 C pz
376 -2.061084 12 C pz 133 -2.039777 5 C pz
249 -2.015609 8 Br dxz 243 1.230708 8 Br dxz
267 1.047746 8 Br fxyz 187 -0.999825 7 C pz
314 -0.945268 10 C pz 285 0.837263 9 C pz
Vector 156 Occ=0.000000D+00 E= 6.188600D-01
MO Center= -2.9D-01, 1.5D-02, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.730692 8 Br dxz 191 1.421034 7 C pz
343 1.112193 11 C pz 376 -1.059723 12 C pz
314 -1.030656 10 C pz 42 0.981615 2 C pz
318 0.973120 10 C pz 243 -0.957953 8 Br dxz
46 0.876995 2 C pz 289 -0.855095 9 C pz
Vector 157 Occ=0.000000D+00 E= 6.211366D-01
MO Center= 1.3D+00, -7.5D-02, 1.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.499662 5 C pz 162 -2.217583 6 C pz
104 -2.137687 4 C pz 245 1.763922 8 Br dyz
251 -1.669270 8 Br dyz 376 1.639945 12 C pz
75 1.345919 3 C pz 289 -1.260136 9 C pz
318 1.210144 10 C pz 46 -0.991328 2 C pz
Vector 158 Occ=0.000000D+00 E= 6.312577D-01
MO Center= -5.5D-01, 5.6D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.911357 5 C s 39 10.722542 2 C s
68 -9.898032 3 C s 340 -9.015904 11 C s
311 8.548522 10 C s 315 5.043732 10 C s
287 4.448083 9 C px 97 -4.323979 4 C s
344 3.862488 11 C s 375 -3.825797 12 C py
Vector 159 Occ=0.000000D+00 E= 6.380854D-01
MO Center= -9.1D-01, 5.0D-01, -5.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.832263 6 C pz 376 -3.432236 12 C pz
191 -2.204647 7 C pz 347 1.878589 11 C pz
42 1.401615 2 C pz 133 -1.307863 5 C pz
158 -1.142601 6 C pz 318 -1.131850 10 C pz
289 0.883386 9 C pz 100 0.755504 4 C pz
Vector 160 Occ=0.000000D+00 E= 6.418140D-01
MO Center= -2.3D-01, 8.3D-01, -3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.595163 7 C s 189 12.648034 7 C px
68 10.226585 3 C s 282 -9.626494 9 C s
287 -7.875252 9 C px 160 -7.578080 6 C px
97 -7.348586 4 C s 130 7.215455 5 C s
315 -7.050857 10 C s 190 -6.923138 7 C py
Vector 161 Occ=0.000000D+00 E= 6.441020D-01
MO Center= -1.0D+00, 3.0D-01, -5.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 2.522752 11 C pz 376 -2.180371 12 C pz
318 -2.101205 10 C pz 289 1.546906 9 C pz
75 1.324725 3 C pz 104 -1.303040 4 C pz
133 1.279993 5 C pz 372 1.180531 12 C pz
343 -1.149469 11 C pz 71 -1.104482 3 C pz
Vector 162 Occ=0.000000D+00 E= 6.505474D-01
MO Center= -1.0D+00, -6.7D-01, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.323613 2 C s 184 8.146525 7 C s
126 7.385568 5 C s 282 7.079710 9 C s
374 6.101256 12 C px 155 -5.707949 6 C s
369 -5.257097 12 C s 44 -5.073371 2 C px
287 5.013005 9 C px 340 4.984182 11 C s
Vector 163 Occ=0.000000D+00 E= 6.564631D-01
MO Center= -5.5D-01, 1.1D+00, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.060032 5 C s 131 9.938200 5 C px
282 -9.434098 9 C s 315 -8.978166 10 C s
340 8.299889 11 C s 97 -7.788494 4 C s
102 -7.512805 4 C px 160 -7.039233 6 C px
369 -7.023017 12 C s 374 6.761776 12 C px
Vector 164 Occ=0.000000D+00 E= 6.598933D-01
MO Center= -7.6D-01, -1.5D+00, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 -10.273643 10 C py 288 9.568208 9 C py
130 7.230078 5 C s 375 -6.527860 12 C py
190 -6.483701 7 C py 287 -6.510693 9 C px
345 -6.404262 11 C px 101 6.241295 4 C s
431 5.743209 17 H s 432 5.644511 17 H s
Vector 165 Occ=0.000000D+00 E= 6.637815D-01
MO Center= -4.4D-01, -1.2D-01, -4.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 4.176470 12 C pz 46 -3.130719 2 C pz
162 -2.483204 6 C pz 75 2.175327 3 C pz
133 2.175096 5 C pz 104 -2.009286 4 C pz
191 -1.754624 7 C pz 187 1.587828 7 C pz
372 -1.553422 12 C pz 289 1.223649 9 C pz
Vector 166 Occ=0.000000D+00 E= 6.684992D-01
MO Center= -6.0D-01, 1.5D+00, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 11.545257 3 C py 103 -10.221446 4 C py
315 -10.233930 10 C s 344 -9.017894 11 C s
45 -8.367970 2 C py 374 -7.216907 12 C px
39 -7.099772 2 C s 402 -7.043810 14 H s
282 -6.865452 9 C s 73 -6.723088 3 C px
Vector 167 Occ=0.000000D+00 E= 6.722532D-01
MO Center= -7.0D-01, 3.9D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.644217 6 C pz 376 -1.861993 12 C pz
191 -1.468783 7 C pz 158 -1.335727 6 C pz
133 -1.223914 5 C pz 187 1.124875 7 C pz
129 1.112469 5 C pz 347 1.109513 11 C pz
267 0.989148 8 Br fxyz 343 -0.955338 11 C pz
Vector 168 Occ=0.000000D+00 E= 6.756878D-01
MO Center= -4.5D-02, 1.3D+00, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 19.065008 10 C s 97 17.809983 4 C s
101 -11.483358 4 C s 340 11.207729 11 C s
130 -9.324365 5 C s 72 9.252357 3 C s
375 9.096976 12 C py 68 -8.372890 3 C s
102 7.509617 4 C px 344 7.120382 11 C s
Vector 169 Occ=0.000000D+00 E= 6.864088D-01
MO Center= -7.2D-01, -1.8D-01, -4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.282063 4 C s 315 -17.372037 10 C s
130 14.996201 5 C s 311 14.555456 10 C s
73 -11.488141 3 C px 190 -11.266556 7 C py
72 -10.963397 3 C s 282 -10.082840 9 C s
126 -8.077884 5 C s 317 -7.950134 10 C py
Vector 170 Occ=0.000000D+00 E= 6.877348D-01
MO Center= -1.8D-01, 2.4D-01, -3.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.430571 6 C pz 376 -2.425552 12 C pz
191 -1.254730 7 C pz 347 1.178590 11 C pz
270 0.932740 8 Br fyyz 289 0.895101 9 C pz
318 -0.840389 10 C pz 42 0.771736 2 C pz
129 -0.644537 5 C pz 187 0.628022 7 C pz
Vector 171 Occ=0.000000D+00 E= 6.950703D-01
MO Center= -3.3D-01, -8.3D-02, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.700086 5 C s 315 -7.400045 10 C s
375 7.093742 12 C py 184 -6.806687 7 C s
287 -6.792845 9 C px 282 6.699961 9 C s
74 6.376632 3 C py 345 -5.848568 11 C px
161 -5.624244 6 C py 188 5.618631 7 C s
Vector 172 Occ=0.000000D+00 E= 7.057006D-01
MO Center= -3.0D-01, 4.2D-02, -3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.823781 10 C s 315 -9.840610 10 C s
68 8.597507 3 C s 130 7.997833 5 C s
39 -7.456191 2 C s 101 6.046212 4 C s
317 -5.923328 10 C py 41 -5.479671 2 C py
184 5.469263 7 C s 373 5.467365 12 C s
Vector 173 Occ=0.000000D+00 E= 7.109289D-01
MO Center= 2.4D-01, -4.8D-02, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.321593 6 C s 282 -7.267832 9 C s
288 6.407132 9 C py 189 5.314970 7 C px
186 -4.952272 7 C py 432 4.858270 17 H s
68 -4.759014 3 C s 369 4.382542 12 C s
311 -3.994197 10 C s 128 3.483118 5 C py
Vector 174 Occ=0.000000D+00 E= 7.177006D-01
MO Center= -4.7D-01, 3.3D-01, -4.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.030573 6 C pz 376 -0.962281 12 C pz
372 0.911031 12 C pz 129 -0.836707 5 C pz
71 0.651294 3 C pz 343 -0.653467 11 C pz
267 -0.619166 8 Br fxyz 42 -0.566584 2 C pz
265 -0.547613 8 Br fxxz 243 -0.505492 8 Br dxz
Vector 175 Occ=0.000000D+00 E= 7.226405D-01
MO Center= 9.1D-01, -6.4D-01, 5.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.952385 7 C px 184 -9.175248 7 C s
210 -9.154752 8 Br s 282 7.480778 9 C s
315 -6.436125 10 C s 188 6.316659 7 C s
373 5.516106 12 C s 161 -5.257742 6 C py
311 4.901335 10 C s 375 -4.535452 12 C py
Vector 176 Occ=0.000000D+00 E= 7.349291D-01
MO Center= -8.8D-01, 2.5D-01, -5.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.985397 7 C pz 285 -0.912685 9 C pz
191 0.661998 7 C pz 42 -0.629573 2 C pz
71 0.632453 3 C pz 162 -0.616448 6 C pz
158 -0.552614 6 C pz 100 0.487185 4 C pz
249 0.475805 8 Br dxz 343 0.470157 11 C pz
Vector 177 Occ=0.000000D+00 E= 7.452902D-01
MO Center= -1.8D-01, 7.3D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.800090 3 C s 315 7.837707 10 C s
189 7.091045 7 C px 101 -6.112639 4 C s
317 6.030584 10 C py 128 -5.709714 5 C py
344 5.668769 11 C s 98 5.427385 4 C px
316 5.338263 10 C px 161 5.100522 6 C py
Vector 178 Occ=0.000000D+00 E= 7.530483D-01
MO Center= -1.9D+00, 3.3D-01, -8.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.423503 6 C pz 376 -2.423732 12 C pz
191 -1.495682 7 C pz 46 1.423939 2 C pz
372 1.192307 12 C pz 158 -1.182855 6 C pz
347 1.066252 11 C pz 315 -0.977460 10 C s
133 -0.935492 5 C pz 340 0.854836 11 C s
Vector 179 Occ=0.000000D+00 E= 7.588964D-01
MO Center= 1.0D-01, -2.7D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 12.178098 7 C px 311 -7.430498 10 C s
160 -6.886969 6 C px 210 -6.554114 8 Br s
371 -6.414887 12 C py 374 6.345325 12 C px
342 -6.133709 11 C py 157 5.375145 6 C py
282 5.365819 9 C s 41 -4.914902 2 C py
Vector 180 Occ=0.000000D+00 E= 7.668991D-01
MO Center= 5.5D-01, -2.8D-01, 4.4D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.151961 6 C pz 191 -2.507142 7 C pz
376 -2.239194 12 C pz 158 -1.580665 6 C pz
270 -1.253168 8 Br fyyz 289 1.218786 9 C pz
372 1.185714 12 C pz 187 1.126309 7 C pz
347 0.991976 11 C pz 267 -0.939113 8 Br fxyz
Vector 181 Occ=0.000000D+00 E= 7.717087D-01
MO Center= -9.3D-01, -3.2D-01, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.073350 11 C s 39 -9.309014 2 C s
155 -8.735209 6 C s 126 8.073456 5 C s
369 7.822032 12 C s 342 -5.465674 11 C py
312 5.416347 10 C px 313 -4.982590 10 C py
101 -4.831294 4 C s 73 4.658636 3 C px
Vector 182 Occ=0.000000D+00 E= 7.809503D-01
MO Center= -5.2D-01, 1.3D-02, -4.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.975439 2 C s 184 10.970459 7 C s
282 -10.568589 9 C s 68 -10.305028 3 C s
97 8.202086 4 C s 126 -7.717457 5 C s
311 6.956217 10 C s 157 6.180726 6 C py
371 -5.573442 12 C py 312 4.780766 10 C px
Vector 183 Occ=0.000000D+00 E= 7.930681D-01
MO Center= -8.8D-01, 3.7D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -14.349177 12 C s 155 13.901799 6 C s
340 12.952880 11 C s 39 10.772114 2 C s
184 -10.760726 7 C s 311 -10.661334 10 C s
282 8.627062 9 C s 315 -8.340168 10 C s
126 -7.667153 5 C s 14 -5.112903 1 O s
Vector 184 Occ=0.000000D+00 E= 7.982915D-01
MO Center= -4.8D-01, -2.4D-01, -4.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.906836 5 C s 97 -7.921648 4 C s
184 -5.949221 7 C s 157 -5.606843 6 C py
315 -5.547716 10 C s 101 4.899075 4 C s
369 -4.638074 12 C s 68 4.289582 3 C s
344 -4.269290 11 C s 39 3.996870 2 C s
Vector 185 Occ=0.000000D+00 E= 8.110067D-01
MO Center= 9.1D-02, 6.9D-01, 6.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.960614 7 C s 315 4.407670 10 C s
126 -3.708556 5 C s 160 3.656336 6 C px
130 -3.395056 5 C s 374 -3.185624 12 C px
44 3.041273 2 C px 155 -2.727339 6 C s
72 2.642641 3 C s 101 -2.646126 4 C s
Vector 186 Occ=0.000000D+00 E= 8.115767D-01
MO Center= 1.7D-01, 7.3D-01, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.653839 7 C s 315 2.397511 10 C s
160 2.065397 6 C px 270 -1.884383 8 Br fyyz
130 -1.832812 5 C s 126 -1.791776 5 C s
374 -1.788748 12 C px 44 1.695743 2 C px
219 1.645601 8 Br pz 155 -1.588837 6 C s
Vector 187 Occ=0.000000D+00 E= 8.282685D-01
MO Center= -2.3D-01, 4.6D-01, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 1.237279 8 Br fxxz 219 -0.921122 8 Br pz
71 0.893088 3 C pz 100 -0.874432 4 C pz
267 0.716176 8 Br fxyz 376 0.715719 12 C pz
270 -0.697219 8 Br fyyz 46 -0.661921 2 C pz
42 -0.607404 2 C pz 249 -0.603711 8 Br dxz
Vector 188 Occ=0.000000D+00 E= 8.483156D-01
MO Center= -8.1D-01, -6.3D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.655241 7 C s 155 -8.255437 6 C s
315 6.163705 10 C s 342 6.074133 11 C py
284 -5.921521 9 C py 311 5.943351 10 C s
68 -5.658466 3 C s 312 -5.180369 10 C px
186 -5.077954 7 C py 287 5.093587 9 C px
Vector 189 Occ=0.000000D+00 E= 8.657946D-01
MO Center= -8.0D-01, 1.4D+00, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 10.317624 12 C s 184 8.473507 7 C s
126 -7.451600 5 C s 155 -7.231542 6 C s
99 -6.494121 4 C py 41 6.294503 2 C py
128 -5.427664 5 C py 70 5.063805 3 C py
14 -4.874454 1 O s 69 4.764922 3 C px
Vector 190 Occ=0.000000D+00 E= 8.765101D-01
MO Center= 7.1D-01, -6.3D-01, -5.9D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.123141 8 Br fxyz 285 -0.971718 9 C pz
314 0.958362 10 C pz 162 -0.866677 6 C pz
158 0.835138 6 C pz 191 0.474338 7 C pz
144 0.470671 5 C dyz 372 -0.428737 12 C pz
133 0.423465 5 C pz 251 -0.425364 8 Br dyz
Vector 191 Occ=0.000000D+00 E= 8.824967D-01
MO Center= -3.1D-02, 3.1D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.219915 8 Br pz 265 -2.469271 8 Br fxxz
270 -1.775192 8 Br fyyz 216 1.673536 8 Br pz
272 -1.172129 8 Br fzzz 225 1.140738 8 Br pz
100 -0.970110 4 C pz 71 0.936150 3 C pz
262 -0.911715 8 Br fzzz 260 -0.856344 8 Br fyyz
Vector 192 Occ=0.000000D+00 E= 8.966153D-01
MO Center= -9.3D-01, 5.5D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.791323 2 C py 68 -10.147926 3 C s
370 -8.252324 12 C px 101 7.628443 4 C s
315 -7.360818 10 C s 184 -6.311758 7 C s
156 -5.938266 6 C px 70 5.704811 3 C py
40 5.646197 2 C px 369 5.267965 12 C s
Vector 193 Occ=0.000000D+00 E= 9.171887D-01
MO Center= 5.0D-01, -1.3D-01, -8.5D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.624557 11 C s 311 -8.659938 10 C s
155 -7.256714 6 C s 210 -6.882055 8 Br s
68 6.478229 3 C s 185 -5.895314 7 C px
39 -5.537168 2 C s 371 5.337523 12 C py
40 -4.911148 2 C px 247 4.890656 8 Br dxx
Vector 194 Occ=0.000000D+00 E= 9.307381D-01
MO Center= -7.9D-01, 1.0D+00, -4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.096222 6 C s 369 6.555168 12 C s
68 6.325369 3 C s 39 -5.987887 2 C s
97 -5.106251 4 C s 342 -4.876177 11 C py
283 4.464557 9 C px 70 -4.353474 3 C py
128 4.004211 5 C py 189 -3.890545 7 C px
Vector 195 Occ=0.000000D+00 E= 9.386203D-01
MO Center= -2.2D-01, -9.1D-01, -3.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 11.021225 9 C s 184 -8.885267 7 C s
315 -8.770585 10 C s 340 7.551182 11 C s
189 5.406019 7 C px 72 -4.968832 3 C s
311 -4.964586 10 C s 210 -4.917975 8 Br s
130 4.819477 5 C s 287 -4.742395 9 C px
Vector 196 Occ=0.000000D+00 E= 9.557719D-01
MO Center= -1.5D-01, -2.0D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.418729 8 Br pz 272 -2.659756 8 Br fzzz
270 -2.510108 8 Br fyyz 216 2.334476 8 Br pz
225 2.299014 8 Br pz 255 -1.391471 8 Br fxxz
260 -1.270946 8 Br fyyz 262 -1.249099 8 Br fzzz
222 -1.222046 8 Br pz 162 1.187147 6 C pz
Vector 197 Occ=0.000000D+00 E= 9.601138D-01
MO Center= 6.6D-01, 4.9D-01, 7.3D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.846165 5 C py 155 7.500509 6 C s
156 6.428525 6 C px 157 5.742297 6 C py
98 -5.525618 4 C px 370 5.332113 12 C px
185 -4.422571 7 C px 218 -4.352031 8 Br py
14 -4.245885 1 O s 39 3.940746 2 C s
Vector 198 Occ=0.000000D+00 E= 9.708318D-01
MO Center= 1.4D+00, -6.5D-01, 3.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.874152 8 Br pz 272 -4.902508 8 Br fzzz
216 4.683402 8 Br pz 225 4.652361 8 Br pz
270 -4.663785 8 Br fyyz 265 -4.149945 8 Br fxxz
191 -2.560473 7 C pz 255 -2.559079 8 Br fxxz
260 -2.560691 8 Br fyyz 262 -2.562209 8 Br fzzz
Vector 199 Occ=0.000000D+00 E= 9.759403D-01
MO Center= -8.0D-01, 2.0D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.431888 7 C s 282 -7.745952 9 C s
40 6.729513 2 C px 14 6.653054 1 O s
340 -5.436088 11 C s 210 -5.297479 8 Br s
157 5.142842 6 C py 371 -4.823409 12 C py
44 4.670767 2 C px 374 -4.474852 12 C px
Vector 200 Occ=0.000000D+00 E= 9.848797D-01
MO Center= -4.3D-01, 7.3D-02, -4.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.433058 6 C pz 187 1.400880 7 C pz
265 -1.395558 8 Br fxxz 372 -1.222205 12 C pz
191 -1.212727 7 C pz 343 1.073922 11 C pz
376 -1.043991 12 C pz 285 -0.873546 9 C pz
171 -0.835864 6 C dxz 219 0.835091 8 Br pz
Vector 201 Occ=0.000000D+00 E= 9.991213D-01
MO Center= -9.5D-01, 2.1D-01, -5.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.831388 11 C s 371 11.075547 12 C py
68 9.133705 3 C s 315 -8.364626 10 C s
369 -7.973564 12 C s 370 7.630847 12 C px
39 -7.584574 2 C s 186 -7.147155 7 C py
342 7.006843 11 C py 40 -6.431309 2 C px
Vector 202 Occ=0.000000D+00 E= 1.005305D+00
MO Center= -2.4D-01, -3.7D-01, -3.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.450236 6 C s 97 -9.473722 4 C s
184 -8.737226 7 C s 39 -7.534967 2 C s
189 7.458892 7 C px 186 -7.249578 7 C py
283 -6.837131 9 C px 156 6.241547 6 C px
128 5.839875 5 C py 311 -4.301132 10 C s
Vector 203 Occ=0.000000D+00 E= 1.024125D+00
MO Center= -8.1D-01, 6.8D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -14.540077 3 C s 311 14.382665 10 C s
39 13.781830 2 C s 282 -13.665431 9 C s
97 13.420350 4 C s 184 12.599565 7 C s
369 -10.879029 12 C s 126 -10.818497 5 C s
340 -10.446021 11 C s 185 -8.620745 7 C px
Vector 204 Occ=0.000000D+00 E= 1.029404D+00
MO Center= -9.7D-01, -5.6D-01, -6.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.667372 10 C pz 162 1.630749 6 C pz
343 1.552806 11 C pz 376 -1.141161 12 C pz
329 -0.956393 10 C dyz 158 -0.948014 6 C pz
358 -0.923272 11 C dyz 42 0.834995 2 C pz
71 -0.818853 3 C pz 267 0.786200 8 Br fxyz
Vector 205 Occ=0.000000D+00 E= 1.045100D+00
MO Center= -4.0D-01, 2.0D+00, -3.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.008688 4 C pz 71 -1.592394 3 C pz
129 -1.549303 5 C pz 144 -0.908519 5 C dyz
104 -0.834680 4 C pz 408 0.814834 14 H pz
265 -0.750113 8 Br fxxz 376 -0.723964 12 C pz
267 0.698707 8 Br fxyz 115 -0.694280 4 C dyz
Vector 206 Occ=0.000000D+00 E= 1.060062D+00
MO Center= -3.2D+00, 1.0D+00, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.578546 7 C s 282 -8.699953 9 C s
369 8.474117 12 C s 340 -7.889616 11 C s
14 -7.666501 1 O s 44 -6.447880 2 C px
311 5.726494 10 C s 155 -4.867657 6 C s
315 3.912821 10 C s 313 3.441891 10 C py
Vector 207 Occ=0.000000D+00 E= 1.072287D+00
MO Center= 1.8D+00, -2.9D-01, 2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 21.905090 8 Br s 189 -15.971515 7 C px
369 -14.338698 12 C s 311 -9.286221 10 C s
156 -8.825436 6 C px 370 -8.290338 12 C px
223 -7.984697 8 Br px 155 7.733664 6 C s
188 -7.641228 7 C s 282 7.156745 9 C s
Vector 208 Occ=0.000000D+00 E= 1.074846D+00
MO Center= -9.5D-01, -2.1D-01, -5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.861671 6 C pz 187 -2.721352 7 C pz
210 2.166507 8 Br s 372 -2.174625 12 C pz
285 2.070636 9 C pz 129 -1.782762 5 C pz
343 1.662527 11 C pz 189 -1.574131 7 C px
314 -1.577742 10 C pz 265 1.334077 8 Br fxxz
Vector 209 Occ=0.000000D+00 E= 1.088930D+00
MO Center= -6.4D-01, 6.2D-01, -4.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.977925 6 C dyz 387 0.973026 12 C dyz
418 -0.865181 15 H pz 100 0.744271 4 C pz
115 0.742573 4 C dyz 129 -0.726188 5 C pz
343 0.722935 11 C pz 327 0.668395 10 C dxz
86 0.655342 3 C dyz 372 -0.615990 12 C pz
Vector 210 Occ=0.000000D+00 E= 1.091002D+00
MO Center= 6.1D-01, -2.7D-01, -5.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.914836 3 C s 210 -10.948892 8 Br s
155 -9.476518 6 C s 97 -8.303269 4 C s
223 7.766529 8 Br px 184 6.912697 7 C s
370 6.501237 12 C px 39 -5.861309 2 C s
41 -5.479240 2 C py 70 -5.190778 3 C py
Vector 211 Occ=0.000000D+00 E= 1.109377D+00
MO Center= -8.9D-01, -1.5D-01, -5.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.388158 2 C pz 265 -1.309400 8 Br fxxz
376 -1.119902 12 C pz 298 1.091543 9 C dxz
55 1.039788 2 C dxz 42 1.007028 2 C pz
267 -1.010731 8 Br fxyz 285 -0.891571 9 C pz
17 -0.867706 1 O pz 314 0.868409 10 C pz
Vector 212 Occ=0.000000D+00 E= 1.122311D+00
MO Center= -6.2D-01, 1.0D+00, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.835035 2 C s 97 13.417679 4 C s
369 -13.012508 12 C s 68 -10.889753 3 C s
156 -8.468687 6 C px 155 7.738816 6 C s
126 -6.065682 5 C s 184 5.692782 7 C s
127 5.295974 5 C px 370 -5.006023 12 C px
Vector 213 Occ=0.000000D+00 E= 1.126287D+00
MO Center= -7.3D-01, 5.8D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.269576 2 C s 155 17.702661 6 C s
68 -16.619271 3 C s 126 -16.385824 5 C s
186 -10.813398 7 C py 97 10.000838 4 C s
156 9.488526 6 C px 184 -7.866189 7 C s
371 -7.620342 12 C py 10 -7.077862 1 O s
Vector 214 Occ=0.000000D+00 E= 1.129907D+00
MO Center= -3.3D-01, 3.5D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.003809 5 C s 97 -17.442138 4 C s
68 16.446004 3 C s 155 -10.588495 6 C s
127 -9.915168 5 C px 41 -9.366259 2 C py
369 -8.560172 12 C s 99 8.264177 4 C py
184 -7.485240 7 C s 157 -7.377168 6 C py
Vector 215 Occ=0.000000D+00 E= 1.134484D+00
MO Center= -2.6D+00, 9.9D-01, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.702155 2 C pz 376 -2.679181 12 C pz
372 1.964785 12 C pz 13 1.926236 1 O pz
158 -1.824779 6 C pz 17 -1.371428 1 O pz
187 1.289851 7 C pz 42 -1.230589 2 C pz
75 -1.108703 3 C pz 162 1.039025 6 C pz
Vector 216 Occ=0.000000D+00 E= 1.140583D+00
MO Center= -1.0D+00, 2.4D-01, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -19.434020 11 C s 155 18.285527 6 C s
282 -13.312341 9 C s 370 -13.262113 12 C px
97 12.824118 4 C s 126 -11.767620 5 C s
311 9.714135 10 C s 127 8.192884 5 C px
156 -7.480583 6 C px 184 7.472629 7 C s
Vector 217 Occ=0.000000D+00 E= 1.152738D+00
MO Center= -5.2D-01, -5.1D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.939503 2 C s 282 -10.621980 9 C s
97 8.209481 4 C s 370 7.818680 12 C px
371 -7.573405 12 C py 210 6.841770 8 Br s
340 -6.790494 11 C s 41 -6.577154 2 C py
186 -5.915635 7 C py 184 5.071128 7 C s
Vector 218 Occ=0.000000D+00 E= 1.154799D+00
MO Center= -4.0D-01, -3.1D-01, -4.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.771507 8 Br fxxz 219 -1.593885 8 Br pz
187 -1.286978 7 C pz 356 -1.105558 11 C dxz
162 -1.079045 6 C pz 376 0.973861 12 C pz
200 -0.961551 7 C dxz 216 -0.842379 8 Br pz
158 0.806948 6 C pz 458 -0.780019 19 H pz
Vector 219 Occ=0.000000D+00 E= 1.163063D+00
MO Center= -8.4D-01, 3.4D-01, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.995980 5 C s 315 -8.035354 10 C s
157 -7.529517 6 C py 282 7.105161 9 C s
97 6.857221 4 C s 184 -6.829408 7 C s
340 -6.515308 11 C s 101 5.568564 4 C s
370 4.562438 12 C px 156 4.478069 6 C px
Vector 220 Occ=0.000000D+00 E= 1.170005D+00
MO Center= -6.6D-01, 3.5D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 21.737737 12 C s 126 18.817731 5 C s
184 15.792433 7 C s 340 -15.414200 11 C s
155 -14.647102 6 C s 282 -13.967533 9 C s
97 -12.193234 4 C s 39 -10.295053 2 C s
311 7.450515 10 C s 99 6.679311 4 C py
Vector 221 Occ=0.000000D+00 E= 1.172577D+00
MO Center= -8.9D-01, -4.8D-01, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 28.697014 10 C s 340 -16.758788 11 C s
282 -15.305732 9 C s 126 14.150366 5 C s
97 -12.815510 4 C s 68 11.341122 3 C s
369 11.263936 12 C s 313 10.926330 10 C py
39 -10.572099 2 C s 155 -9.413035 6 C s
Vector 222 Occ=0.000000D+00 E= 1.202134D+00
MO Center= -5.4D-01, 1.1D-02, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 18.999549 9 C s 311 -18.337381 10 C s
340 17.217934 11 C s 369 -14.395516 12 C s
155 11.243304 6 C s 184 -9.000386 7 C s
341 8.340181 11 C px 186 7.887301 7 C py
374 -7.492140 12 C px 156 -7.364718 6 C px
Vector 223 Occ=0.000000D+00 E= 1.207119D+00
MO Center= -5.4D-01, 2.6D-01, -4.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.444916 6 C s 39 17.390381 2 C s
370 14.110833 12 C px 126 -11.078198 5 C s
369 11.022291 12 C s 156 10.664689 6 C px
371 -8.856574 12 C py 157 7.973526 6 C py
189 -6.809244 7 C px 41 -6.358049 2 C py
Vector 224 Occ=0.000000D+00 E= 1.216326D+00
MO Center= -9.0D-01, 4.7D-01, -4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.655994 2 C dyz 202 1.496000 7 C dyz
144 1.465149 5 C dyz 358 1.275467 11 C dyz
162 1.221235 6 C pz 376 -1.086251 12 C pz
113 -0.894435 4 C dxz 300 0.866763 9 C dyz
329 0.795828 10 C dyz 86 0.750345 3 C dyz
Vector 225 Occ=0.000000D+00 E= 1.222339D+00
MO Center= -1.1D+00, 1.2D+00, -6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 12.942132 12 C px 41 -10.425334 2 C py
155 -10.229717 6 C s 68 9.566321 3 C s
39 9.251791 2 C s 340 7.293231 11 C s
156 6.773357 6 C px 282 -6.697822 9 C s
14 -5.631885 1 O s 69 -5.553705 3 C px
Vector 226 Occ=0.000000D+00 E= 1.223838D+00
MO Center= -2.1D-01, 3.2D-01, -2.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 24.364356 12 C s 282 -19.102074 9 C s
186 -16.723739 7 C py 184 -15.106282 7 C s
156 14.492537 6 C px 39 -13.321211 2 C s
157 -10.944347 6 C py 189 -10.933870 7 C px
371 7.970280 12 C py 160 6.993932 6 C px
Vector 227 Occ=0.000000D+00 E= 1.243330D+00
MO Center= -6.8D-01, -1.7D-01, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 21.256895 12 C s 156 13.832937 6 C px
126 -10.311791 5 C s 155 -9.843365 6 C s
370 9.388751 12 C px 185 -6.862903 7 C px
340 -6.536938 11 C s 184 -4.908407 7 C s
341 -4.233361 11 C px 209 3.796183 8 Br s
Vector 228 Occ=0.000000D+00 E= 1.248222D+00
MO Center= -5.8D-01, 3.5D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.881603 4 C s 68 -24.622320 3 C s
157 21.027463 6 C py 39 20.647490 2 C s
371 -19.756613 12 C py 126 -18.291074 5 C s
369 -18.235437 12 C s 184 18.043707 7 C s
311 15.965747 10 C s 186 14.176809 7 C py
Vector 229 Occ=0.000000D+00 E= 1.265694D+00
MO Center= -1.0D+00, 1.1D+00, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 1.985225 9 C s 311 -1.618772 10 C s
142 -1.585561 5 C dxz 369 -1.377093 12 C s
184 -1.337054 7 C s 84 -1.288163 3 C dxz
376 1.235510 12 C pz 340 1.223195 11 C s
157 -1.207732 6 C py 185 1.208627 7 C px
Vector 230 Occ=0.000000D+00 E= 1.268521D+00
MO Center= -6.0D-01, 5.8D-02, -4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 31.668447 9 C s 311 -25.642621 10 C s
184 -22.822510 7 C s 157 -20.396710 6 C py
369 -20.239289 12 C s 185 19.401182 7 C px
340 19.415764 11 C s 155 16.535311 6 C s
371 13.595940 12 C py 156 -12.916000 6 C px
Vector 231 Occ=0.000000D+00 E= 1.275347D+00
MO Center= -1.1D+00, 5.8D-01, -6.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 30.107391 6 C s 369 -24.335378 12 C s
68 -20.283912 3 C s 126 -16.084813 5 C s
97 15.960179 4 C s 40 15.044226 2 C px
39 13.741302 2 C s 370 -12.662597 12 C px
311 -11.753166 10 C s 156 -11.273115 6 C px
Vector 232 Occ=0.000000D+00 E= 1.286469D+00
MO Center= -1.0D+00, -8.0D-02, -6.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 35.811907 7 C s 340 -34.787009 11 C s
157 23.747193 6 C py 371 -20.877494 12 C py
126 -20.677615 5 C s 311 16.550257 10 C s
282 -15.700824 9 C s 39 15.122523 2 C s
185 -14.365177 7 C px 341 -11.654310 11 C px
Vector 233 Occ=0.000000D+00 E= 1.299572D+00
MO Center= -8.5D-01, 1.2D-01, -4.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.946994 9 C dxz 84 -1.627564 3 C dxz
387 1.567762 12 C dyz 327 1.507899 10 C dxz
113 -1.323261 4 C dxz 173 -1.095653 6 C dyz
202 0.666023 7 C dyz 385 0.552790 12 C dxz
57 -0.535074 2 C dyz 42 -0.513565 2 C pz
Vector 234 Occ=0.000000D+00 E= 1.306709D+00
MO Center= -2.6D-01, 1.5D-02, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.811502 7 C s 97 13.738815 4 C s
155 -11.177417 6 C s 157 9.564998 6 C py
185 -9.414329 7 C px 126 -8.642545 5 C s
369 -8.484111 12 C s 342 7.808409 11 C py
39 -6.996282 2 C s 340 6.009316 11 C s
Vector 235 Occ=0.000000D+00 E= 1.310779D+00
MO Center= -6.8D-01, 3.4D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 18.702175 12 C s 39 -12.354321 2 C s
155 -9.983146 6 C s 184 9.621452 7 C s
315 7.248030 10 C s 311 -6.340965 10 C s
98 -6.016116 4 C px 101 -6.006903 4 C s
40 -5.792888 2 C px 130 -5.365673 5 C s
Vector 236 Occ=0.000000D+00 E= 1.320039D+00
MO Center= -6.2D-01, 3.0D-01, -4.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.650200 3 C dyz 329 -1.588501 10 C dyz
376 -1.512366 12 C pz 265 1.468079 8 Br fxxz
171 1.313387 6 C dxz 162 1.167591 6 C pz
327 1.099437 10 C dxz 115 -1.017214 4 C dyz
358 -1.007608 11 C dyz 57 0.932425 2 C dyz
Vector 237 Occ=0.000000D+00 E= 1.330068D+00
MO Center= -8.4D-01, 1.0D+00, -4.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.043907 6 C s 39 -10.833909 2 C s
126 -9.607069 5 C s 68 9.027536 3 C s
184 6.578117 7 C s 315 -6.542836 10 C s
101 5.510478 4 C s 344 -4.948309 11 C s
40 -4.840600 2 C px 370 -4.816201 12 C px
Vector 238 Occ=0.000000D+00 E= 1.343250D+00
MO Center= -6.7D-01, -5.2D-01, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.865537 7 C s 126 -12.169396 5 C s
282 -10.444573 9 C s 311 10.427510 10 C s
157 8.611458 6 C py 315 -7.925409 10 C s
130 7.052310 5 C s 283 6.941698 9 C px
41 6.549152 2 C py 156 -6.097462 6 C px
Vector 239 Occ=0.000000D+00 E= 1.353822D+00
MO Center= -2.1D-01, 4.7D-01, -3.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 10.853534 6 C px 128 10.002060 5 C py
98 -6.309893 4 C px 185 -5.552786 7 C px
39 -5.442415 2 C s 340 4.611511 11 C s
69 -4.437006 3 C px 126 -4.432583 5 C s
97 -4.375926 4 C s 370 3.925842 12 C px
Vector 240 Occ=0.000000D+00 E= 1.357160D+00
MO Center= -7.4D-01, 1.6D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.761454 7 C dyz 162 1.701486 6 C pz
358 1.631702 11 C dyz 385 1.556921 12 C dxz
113 1.397310 4 C dxz 144 -1.400046 5 C dyz
327 -1.174304 10 C dxz 158 -1.037743 6 C pz
267 1.020309 8 Br fxyz 191 -0.975978 7 C pz
Vector 241 Occ=0.000000D+00 E= 1.372117D+00
MO Center= -3.7D-01, 4.2D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 29.858865 6 C s 97 20.210848 4 C s
126 -19.021322 5 C s 68 -17.025947 3 C s
186 -13.886687 7 C py 369 -11.808800 12 C s
40 10.329151 2 C px 311 -9.904198 10 C s
283 -9.687071 9 C px 39 8.604694 2 C s
Vector 242 Occ=0.000000D+00 E= 1.377007D+00
MO Center= -6.9D-01, 5.7D-01, -4.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.640923 2 C s 68 -15.853716 3 C s
126 -13.833039 5 C s 340 -13.433516 11 C s
311 12.103192 10 C s 371 -10.657160 12 C py
369 10.292266 12 C s 156 10.135887 6 C px
157 8.828937 6 C py 40 8.068762 2 C px
Vector 243 Occ=0.000000D+00 E= 1.392955D+00
MO Center= -3.8D-01, 8.9D-01, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 8.213656 10 C px 342 -7.674864 11 C py
155 7.220557 6 C s 283 7.201064 9 C px
311 7.112461 10 C s 184 -6.240473 7 C s
340 -6.042535 11 C s 282 -5.795175 9 C s
69 -5.710092 3 C px 128 5.652962 5 C py
Vector 244 Occ=0.000000D+00 E= 1.399708D+00
MO Center= -9.9D-01, -3.6D-01, -6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.815273 4 C s 68 -13.528062 3 C s
126 -7.443311 5 C s 371 -5.805662 12 C py
342 -5.657607 11 C py 39 5.436924 2 C s
186 4.948511 7 C py 282 4.745520 9 C s
99 -4.644186 4 C py 40 4.591967 2 C px
Vector 245 Occ=0.000000D+00 E= 1.402971D+00
MO Center= -2.7D-01, -5.1D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 14.853180 12 C px 342 14.074651 11 C py
312 -12.047406 10 C px 126 11.055485 5 C s
283 -10.420266 9 C px 155 -8.749460 6 C s
156 7.712006 6 C px 189 -7.606582 7 C px
186 -7.272835 7 C py 210 6.931854 8 Br s
Vector 246 Occ=0.000000D+00 E= 1.427747D+00
MO Center= -8.9D-01, 3.4D-01, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.719547 6 C s 184 -16.658078 7 C s
369 -10.377976 12 C s 39 -9.489644 2 C s
157 -8.230746 6 C py 185 8.155946 7 C px
340 -7.112924 11 C s 311 6.742895 10 C s
126 6.672002 5 C s 370 -6.455500 12 C px
Vector 247 Occ=0.000000D+00 E= 1.433783D+00
MO Center= -7.7D-01, -3.3D-02, -5.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.356441 8 Br fxxz 200 2.257600 7 C dxz
356 -1.840671 11 C dxz 387 -1.669772 12 C dyz
86 1.230883 3 C dyz 300 1.145011 9 C dyz
42 1.039801 2 C pz 55 1.010281 2 C dxz
219 0.989457 8 Br pz 173 -0.889100 6 C dyz
Vector 248 Occ=0.000000D+00 E= 1.452663D+00
MO Center= -8.9D-01, 7.0D-01, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 9.347290 9 C s 369 -8.823273 12 C s
97 -7.822268 4 C s 370 -6.896478 12 C px
40 6.859934 2 C px 155 6.062845 6 C s
68 -5.918904 3 C s 10 5.219251 1 O s
340 -4.991582 11 C s 156 -4.320475 6 C px
Vector 249 Occ=0.000000D+00 E= 1.459594D+00
MO Center= -1.8D+00, 1.3D-01, -8.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.994376 3 C s 340 -11.136327 11 C s
155 7.707709 6 C s 371 -7.161818 12 C py
369 -6.335716 12 C s 39 -4.644344 2 C s
40 4.363581 2 C px 184 -3.951466 7 C s
311 -3.722707 10 C s 97 -3.696046 4 C s
Vector 250 Occ=0.000000D+00 E= 1.473418D+00
MO Center= -1.3D+00, 3.1D-01, -6.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.322191 2 C s 369 -19.565706 12 C s
184 16.489935 7 C s 282 -12.889976 9 C s
371 -11.520170 12 C py 68 -11.055119 3 C s
41 -9.813015 2 C py 370 7.734209 12 C px
40 7.609706 2 C px 157 7.564690 6 C py
Vector 251 Occ=0.000000D+00 E= 1.482321D+00
MO Center= -1.5D+00, 3.0D-01, -7.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.724651 3 C s 39 -19.420802 2 C s
97 -12.049289 4 C s 41 -8.927817 2 C py
340 8.940800 11 C s 70 -8.532187 3 C py
370 6.849893 12 C px 369 6.137494 12 C s
40 -5.692350 2 C px 156 4.872935 6 C px
Vector 252 Occ=0.000000D+00 E= 1.484150D+00
MO Center= -9.0D-01, 1.6D+00, -4.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.080354 7 C s 68 -9.766718 3 C s
282 -9.715067 9 C s 371 -9.420654 12 C py
157 9.132412 6 C py 128 8.886822 5 C py
40 8.334976 2 C px 10 7.515625 1 O s
39 6.601082 2 C s 98 -6.107318 4 C px
Vector 253 Occ=0.000000D+00 E= 1.493080D+00
MO Center= -8.3D-01, 5.0D-01, -5.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.273544 4 C dyz 300 2.039806 9 C dyz
86 -1.981312 3 C dyz 329 -1.780554 10 C dyz
57 -1.401001 2 C dyz 202 1.406959 7 C dyz
144 1.354777 5 C dyz 358 -1.316790 11 C dyz
142 -1.199991 5 C dxz 104 0.953781 4 C pz
Vector 254 Occ=0.000000D+00 E= 1.495045D+00
MO Center= -8.0D-01, 1.4D-01, -5.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 -1.919954 11 C dxz 329 1.868274 10 C dyz
142 -1.829836 5 C dxz 162 1.754614 6 C pz
376 -1.719681 12 C pz 113 1.698404 4 C dxz
327 1.470002 10 C dxz 84 1.454065 3 C dxz
115 1.419657 4 C dyz 300 -1.338642 9 C dyz
Vector 255 Occ=0.000000D+00 E= 1.502088D+00
MO Center= -7.8D-01, 1.6D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.063220 7 C s 282 -11.611766 9 C s
157 -10.876121 6 C py 128 -9.314905 5 C py
41 8.725440 2 C py 370 -8.378670 12 C px
156 -7.031835 6 C px 371 6.893939 12 C py
311 6.806840 10 C s 70 5.825290 3 C py
Vector 256 Occ=0.000000D+00 E= 1.513738D+00
MO Center= -9.9D-01, 2.0D-01, -5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.577215 6 C s 282 10.783889 9 C s
184 -6.200880 7 C s 371 -4.865401 12 C py
157 4.281466 6 C py 340 -4.122009 11 C s
68 3.710922 3 C s 391 3.569116 13 H s
126 -3.341575 5 C s 370 -3.113013 12 C px
Vector 257 Occ=0.000000D+00 E= 1.539405D+00
MO Center= -8.0D-01, 1.8D+00, -4.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 19.636898 12 C px 156 18.836546 6 C px
184 -13.083521 7 C s 340 11.513356 11 C s
128 11.254950 5 C py 41 -10.809527 2 C py
97 -9.998275 4 C s 342 9.353119 11 C py
369 -9.015099 12 C s 186 -8.384791 7 C py
Vector 258 Occ=0.000000D+00 E= 1.549915D+00
MO Center= -1.1D+00, -6.4D-01, -6.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 43.384535 6 C s 369 -35.105599 12 C s
39 21.442740 2 C s 126 -17.404554 5 C s
184 -16.249162 7 C s 68 -15.732724 3 C s
370 -15.252966 12 C px 97 15.165363 4 C s
101 12.334035 4 C s 156 -11.882674 6 C px
Vector 259 Occ=0.000000D+00 E= 1.557483D+00
MO Center= -7.7D-01, 5.9D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 25.507732 12 C s 156 24.394059 6 C px
370 23.279539 12 C px 155 -20.006812 6 C s
311 14.454942 10 C s 186 -12.467133 7 C py
342 11.868727 11 C py 184 11.473306 7 C s
340 -10.735095 11 C s 282 -10.461054 9 C s
Vector 260 Occ=0.000000D+00 E= 1.566262D+00
MO Center= -8.8D-01, 1.6D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 30.278533 6 C s 369 -28.728498 12 C s
184 -25.535197 7 C s 282 22.833708 9 C s
340 22.238189 11 C s 311 -22.062950 10 C s
126 -21.025977 5 C s 39 20.313165 2 C s
68 -19.835173 3 C s 97 18.430192 4 C s
Vector 261 Occ=0.000000D+00 E= 1.652846D+00
MO Center= -4.9D-01, 2.4D-01, -4.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.256800 6 C dyz 200 -2.240453 7 C dxz
387 -2.192309 12 C dyz 265 1.948980 8 Br fxxz
142 1.759790 5 C dxz 298 1.511214 9 C dxz
144 1.467098 5 C dyz 356 -1.448355 11 C dxz
113 -1.277369 4 C dxz 327 1.271636 10 C dxz
Vector 262 Occ=0.000000D+00 E= 1.656148D+00
MO Center= -9.0D-01, 6.1D-01, -5.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -7.410534 10 C s 282 7.017793 9 C s
369 -5.995499 12 C s 74 4.669547 3 C py
131 -4.588552 5 C px 156 -4.528053 6 C px
186 4.309372 7 C py 185 4.206785 7 C px
155 4.113816 6 C s 340 4.067422 11 C s
Vector 263 Occ=0.000000D+00 E= 1.673899D+00
MO Center= -7.5D-01, 4.7D-01, -4.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.028514 11 C s 369 -6.606221 12 C s
155 5.879293 6 C s 311 -4.990747 10 C s
126 -4.900510 5 C s 97 4.592494 4 C s
161 4.309528 6 C py 375 3.928273 12 C py
103 3.863181 4 C py 371 3.754639 12 C py
Vector 264 Occ=0.000000D+00 E= 1.683775D+00
MO Center= -1.3D+00, 8.9D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 8.474426 11 C s 97 8.173407 4 C s
126 -5.943031 5 C s 39 5.641825 2 C s
157 4.883916 6 C py 370 4.899543 12 C px
185 -4.629840 7 C px 155 -4.293877 6 C s
68 -3.776740 3 C s 311 -3.585917 10 C s
Vector 265 Occ=0.000000D+00 E= 1.712974D+00
MO Center= -5.0D-01, -2.7D-01, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.870467 12 C s 39 -5.944429 2 C s
126 -5.517287 5 C s 287 -3.454545 9 C px
315 -3.461742 10 C s 157 3.336477 6 C py
41 3.298013 2 C py 430 3.267582 17 H s
185 -3.104542 7 C px 73 -2.709501 3 C px
Vector 266 Occ=0.000000D+00 E= 1.717072D+00
MO Center= -1.1D+00, 1.7D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.274486 6 C dxz 385 2.879939 12 C dxz
202 -2.628671 7 C dyz 358 2.076484 11 C dyz
298 -1.559981 9 C dxz 144 1.512728 5 C dyz
327 -1.520034 10 C dxz 300 -1.335095 9 C dyz
329 1.205872 10 C dyz 267 -1.155878 8 Br fxyz
Vector 267 Occ=0.000000D+00 E= 1.741049D+00
MO Center= -9.5D-01, 5.2D-01, -5.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.148882 10 C s 126 8.081651 5 C s
155 -8.067340 6 C s 369 7.314887 12 C s
184 7.211304 7 C s 97 -7.028219 4 C s
209 -7.007710 8 Br s 340 -6.638423 11 C s
282 -5.678925 9 C s 68 5.163293 3 C s
Vector 268 Occ=0.000000D+00 E= 1.758730D+00
MO Center= -1.3D-01, 7.3D-02, -2.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 8.957935 6 C py 186 8.512154 7 C py
126 -7.958928 5 C s 189 -7.198104 7 C px
371 -6.311714 12 C py 39 5.955329 2 C s
210 5.845406 8 Br s 97 5.701507 4 C s
369 -5.560139 12 C s 209 5.180014 8 Br s
Vector 269 Occ=0.000000D+00 E= 1.869181D+00
MO Center= -1.6D+00, 5.4D-01, -7.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 6.940054 12 C py 156 5.932820 6 C px
186 -5.954406 7 C py 68 5.580290 3 C s
40 -5.365458 2 C px 340 4.948907 11 C s
369 4.493836 12 C s 370 4.506030 12 C px
39 -4.167008 2 C s 209 -3.962941 8 Br s
Vector 270 Occ=0.000000D+00 E= 1.907858D+00
MO Center= -2.6D+00, 1.4D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.449561 2 C dyz 385 -1.870073 12 C dxz
28 -1.737622 1 O dyz 84 1.602490 3 C dxz
171 -1.538377 6 C dxz 144 -1.458619 5 C dyz
113 1.301363 4 C dxz 387 1.185912 12 C dyz
209 1.152611 8 Br s 86 1.067121 3 C dyz
Vector 271 Occ=0.000000D+00 E= 1.916024D+00
MO Center= 6.0D-01, 9.9D-01, 6.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 28.753922 8 Br s 241 -11.009530 8 Br dxx
210 10.393223 8 Br s 208 -9.585724 8 Br s
246 -8.670190 8 Br dzz 244 -8.319707 8 Br dyy
126 6.471561 5 C s 247 -5.249322 8 Br dxx
250 -4.985799 8 Br dyy 252 -4.771567 8 Br dzz
Vector 272 Occ=0.000000D+00 E= 1.926499D+00
MO Center= 4.0D-01, -4.1D-01, -1.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 19.734959 8 Br s 126 -11.135285 5 C s
68 -9.186587 3 C s 155 9.076638 6 C s
97 8.734492 4 C s 157 8.529081 6 C py
282 -8.503939 9 C s 371 -8.509250 12 C py
210 8.091372 8 Br s 340 -8.037656 11 C s
Vector 273 Occ=0.000000D+00 E= 1.941810D+00
MO Center= -1.8D-01, -1.7D+00, -3.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 29.516717 8 Br s 210 11.990830 8 Br s
241 -10.292864 8 Br dxx 282 9.932725 9 C s
208 -9.737126 8 Br s 244 -8.939867 8 Br dyy
246 -8.819166 8 Br dzz 247 -5.352424 8 Br dxx
189 -5.240826 7 C px 312 -5.066836 10 C px
Vector 274 Occ=0.000000D+00 E= 1.966447D+00
MO Center= 3.0D-01, -3.0D-02, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 35.807259 8 Br s 210 12.326956 8 Br s
208 -11.530966 8 Br s 241 -11.204741 8 Br dxx
244 -10.828232 8 Br dyy 246 -10.150157 8 Br dzz
156 -9.259179 6 C px 340 7.512901 11 C s
282 7.279309 9 C s 370 -7.265520 12 C px
Vector 275 Occ=0.000000D+00 E= 1.976534D+00
MO Center= 2.3D+00, -8.6D-01, 5.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -2.524816 8 Br dyz 239 2.486265 8 Br dyz
257 -2.263184 8 Br fxyz 267 1.637346 8 Br fxyz
251 1.123186 8 Br dyz 162 0.718973 6 C pz
233 -0.719452 8 Br dyz 133 -0.613251 5 C pz
376 -0.534308 12 C pz 191 -0.415164 7 C pz
Vector 276 Occ=0.000000D+00 E= 1.994165D+00
MO Center= -3.7D-01, 1.8D+00, -2.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.231628 4 C s 126 -10.183114 5 C s
68 -9.860697 3 C s 157 7.627030 6 C py
39 6.657130 2 C s 69 -6.158775 3 C px
371 -6.009230 12 C py 112 -5.919918 4 C dxy
83 -5.321990 3 C dxy 127 4.917969 5 C px
Vector 277 Occ=0.000000D+00 E= 2.011056D+00
MO Center= -1.4D+00, 7.8D-01, -6.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.398197 2 C dxz 257 -2.397409 8 Br fxyz
26 1.728278 1 O dxz 267 1.730681 8 Br fxyz
387 -1.330177 12 C dyz 86 1.121737 3 C dyz
162 -0.907370 6 C pz 13 0.841587 1 O pz
245 0.757920 8 Br dyz 239 -0.740554 8 Br dyz
Vector 278 Occ=0.000000D+00 E= 2.015630D+00
MO Center= -7.2D-01, -1.5D+00, -5.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 11.972911 8 Br s 311 11.572196 10 C s
340 -10.694004 11 C s 282 -8.656002 9 C s
369 6.079513 12 C s 184 5.859418 7 C s
283 5.365622 9 C px 157 5.244948 6 C py
185 -5.219200 7 C px 371 -5.214835 12 C py
Vector 279 Occ=0.000000D+00 E= 2.023470D+00
MO Center= 2.2D+00, -8.4D-01, 4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.231885 8 Br fyyz 270 -2.121483 8 Br fyyz
262 -1.179462 8 Br fzzz 272 0.906813 8 Br fzzz
257 0.552865 8 Br fxyz 55 0.519368 2 C dxz
255 0.513256 8 Br fxxz 265 -0.477150 8 Br fxxz
385 -0.453507 12 C dxz 133 0.424142 5 C pz
Vector 280 Occ=0.000000D+00 E= 2.056293D+00
MO Center= 1.8D+00, -5.6D-01, 3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 3.519111 8 Br fxyz 267 -2.465410 8 Br fxyz
243 -2.108903 8 Br dxz 219 2.021821 8 Br pz
255 -1.818678 8 Br fxxz 237 1.731128 8 Br dxz
162 -1.215912 6 C pz 216 1.158286 8 Br pz
191 1.096325 7 C pz 265 1.018431 8 Br fxxz
Vector 281 Occ=0.000000D+00 E= 2.059051D+00
MO Center= 7.3D-01, -1.4D-01, -5.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.784599 8 Br s 210 4.387511 8 Br s
370 -4.393445 12 C px 340 -4.302883 11 C s
315 3.785711 10 C s 246 -3.664649 8 Br dzz
188 -3.536731 7 C s 241 -3.467814 8 Br dxx
208 -3.280626 8 Br s 189 -2.977848 7 C px
Vector 282 Occ=0.000000D+00 E= 2.062217D+00
MO Center= 1.7D+00, -8.1D-01, 3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 2.815167 8 Br fxyz 219 -2.334951 8 Br pz
243 2.245445 8 Br dxz 255 1.940927 8 Br fxxz
267 -1.873838 8 Br fxyz 237 -1.855561 8 Br dxz
270 1.351570 8 Br fyyz 216 -1.339973 8 Br pz
55 0.993860 2 C dxz 265 -0.938127 8 Br fxxz
Vector 283 Occ=0.000000D+00 E= 2.074764D+00
MO Center= 1.1D+00, -8.8D-01, 1.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 21.458912 8 Br s 210 7.484426 8 Br s
244 -6.577114 8 Br dyy 208 -6.498855 8 Br s
282 6.500853 9 C s 311 -5.613617 10 C s
241 -5.578308 8 Br dxx 246 -5.520919 8 Br dzz
184 -5.243868 7 C s 340 4.486888 11 C s
Vector 284 Occ=0.000000D+00 E= 2.100723D+00
MO Center= 7.7D-01, -2.0D-01, 1.9D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 30.376555 8 Br s 210 11.987142 8 Br s
369 -10.372358 12 C s 246 -9.357586 8 Br dzz
208 -9.062246 8 Br s 244 -8.005553 8 Br dyy
156 -7.939599 6 C px 241 -6.721001 8 Br dxx
189 -5.807745 7 C px 188 -5.463197 7 C s
Vector 285 Occ=0.000000D+00 E= 2.103555D+00
MO Center= 2.3D+00, -8.6D-01, 5.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 2.934967 8 Br fxxz 265 -2.403275 8 Br fxxz
243 -1.671868 8 Br dxz 260 -1.385215 8 Br fyyz
249 1.354910 8 Br dxz 237 1.226003 8 Br dxz
376 -1.041511 12 C pz 219 1.027313 8 Br pz
262 -0.949910 8 Br fzzz 173 0.934255 6 C dyz
Vector 286 Occ=0.000000D+00 E= 2.116671D+00
MO Center= 1.2D+00, -2.2D-02, 1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.840494 8 Br s 155 5.187421 6 C s
189 4.524957 7 C px 157 -3.339326 6 C py
169 3.075374 6 C dxx 383 -3.063178 12 C dxx
184 -3.011476 7 C s 369 -2.836069 12 C s
244 -2.788332 8 Br dyy 141 2.634898 5 C dxy
Vector 287 Occ=0.000000D+00 E= 2.138973D+00
MO Center= 1.1D+00, -5.1D-01, 9.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 9.878127 8 Br s 186 -6.992091 7 C py
155 6.708319 6 C s 184 -6.559784 7 C s
218 5.566896 8 Br py 157 -5.333971 6 C py
210 4.463890 8 Br s 156 4.034751 6 C px
283 -3.332271 9 C px 354 -3.338088 11 C dxx
Vector 288 Occ=0.000000D+00 E= 2.177966D+00
MO Center= -6.3D-01, 1.9D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -4.492435 12 C dyy 97 4.385749 4 C s
68 -4.265359 3 C s 40 3.944595 2 C px
126 -3.512277 5 C s 282 3.496702 9 C s
430 3.404138 17 H s 297 3.200501 9 C dxy
172 3.104798 6 C dyy 315 3.032847 10 C s
Vector 289 Occ=0.000000D+00 E= 2.208914D+00
MO Center= 1.5D+00, -1.7D-01, 2.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -8.773952 8 Br s 155 8.565166 6 C s
186 -7.266988 7 C py 340 -6.597930 11 C s
282 -6.157941 9 C s 218 5.796015 8 Br py
189 5.031640 7 C px 210 -4.920904 8 Br s
156 4.061235 6 C px 311 3.633947 10 C s
Vector 290 Occ=0.000000D+00 E= 2.245175D+00
MO Center= 9.4D-01, -2.7D-01, 6.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 21.177251 8 Br s 210 9.710923 8 Br s
208 -6.079918 8 Br s 244 -6.077494 8 Br dyy
246 -5.828087 8 Br dzz 223 -5.408640 8 Br px
114 -5.257601 4 C dyy 410 5.149856 15 H s
241 -4.972150 8 Br dxx 93 -4.847494 4 C s
Vector 291 Occ=0.000000D+00 E= 2.250417D+00
MO Center= -7.2D-01, 7.5D-01, -4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.123018 5 C dxx 155 6.522578 6 C s
420 -6.492893 16 H s 122 5.398597 5 C s
126 -5.177340 5 C s 370 -4.027127 12 C px
172 -3.990638 6 C dyy 390 3.522869 13 H s
114 -3.356550 4 C dyy 209 -3.149097 8 Br s
Vector 292 Occ=0.000000D+00 E= 2.293379D+00
MO Center= -3.8D-01, -8.5D-02, -3.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 7.288377 10 C dyy 440 -7.225631 18 H s
307 6.958473 10 C s 209 6.830201 8 Br s
354 -6.183393 11 C dxx 410 -5.821932 15 H s
400 5.723225 14 H s 114 5.215648 4 C dyy
450 5.239040 19 H s 336 -5.124485 11 C s
Vector 293 Occ=0.000000D+00 E= 2.323170D+00
MO Center= 2.5D+00, -9.2D-01, 5.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 26.629513 8 Br pz 216 15.252780 8 Br pz
222 -8.939132 8 Br pz 265 -8.696596 8 Br fxxz
270 -8.672986 8 Br fyyz 272 -8.665652 8 Br fzzz
255 -7.520296 8 Br fxxz 260 -7.501181 8 Br fyyz
262 -7.508807 8 Br fzzz 225 4.711185 8 Br pz
Vector 294 Occ=0.000000D+00 E= 2.340396D+00
MO Center= -1.6D-01, -1.8D-01, -3.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.654123 8 Br s 210 10.348425 8 Br s
184 -9.510726 7 C s 223 -6.591963 8 Br px
450 -6.310169 19 H s 217 -6.101476 8 Br px
354 6.089087 11 C dxx 39 -6.046321 2 C s
189 -5.611963 7 C px 384 5.110676 12 C dxy
Vector 295 Occ=0.000000D+00 E= 2.369016D+00
MO Center= -1.2D+00, 3.8D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.641418 1 O s 184 -7.344122 7 C s
218 6.776092 8 Br py 390 -6.474110 13 H s
155 6.419037 6 C s 311 -4.922373 10 C s
282 4.749770 9 C s 420 -4.613948 16 H s
170 4.558704 6 C dxy 340 4.505828 11 C s
Vector 296 Occ=0.000000D+00 E= 2.403426D+00
MO Center= -5.8D-01, 3.9D-01, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.325295 8 Br s 10 -8.616005 1 O s
210 6.362955 8 Br s 184 -6.098604 7 C s
218 5.173265 8 Br py 223 -4.862983 8 Br px
390 4.559888 13 H s 217 -4.134770 8 Br px
12 -3.701205 1 O py 185 -3.505716 7 C px
Vector 297 Occ=0.000000D+00 E= 2.438952D+00
MO Center= -2.0D+00, 6.9D-01, -9.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 14.952785 8 Br s 10 -9.232417 1 O s
39 -8.416995 2 C s 354 7.702459 11 C dxx
53 7.313961 2 C dxx 369 7.053181 12 C s
440 7.009056 18 H s 450 -7.013659 19 H s
68 6.546782 3 C s 326 -6.190305 10 C dxy
Vector 298 Occ=0.000000D+00 E= 2.480344D+00
MO Center= -5.8D-03, 4.2D-01, -2.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 10.629824 8 Br s 126 9.342581 5 C s
97 -8.161709 4 C s 282 -8.089236 9 C s
140 -7.243826 5 C dxx 410 -6.828536 15 H s
420 6.691931 16 H s 198 -5.990250 7 C dxx
112 5.899419 4 C dxy 10 5.753906 1 O s
Vector 299 Occ=0.000000D+00 E= 2.491451D+00
MO Center= 4.2D-01, -5.8D-02, -1.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 20.083752 8 Br s 210 8.573353 8 Br s
185 -7.256580 7 C px 68 -5.882562 3 C s
217 -5.907065 8 Br px 83 -5.640629 3 C dxy
184 -5.578331 7 C s 126 -5.418557 5 C s
112 -5.197077 4 C dxy 246 -5.151806 8 Br dzz
Vector 300 Occ=0.000000D+00 E= 2.533114D+00
MO Center= 1.7D+00, -7.1D-01, 3.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 22.824121 8 Br py 215 13.068293 8 Br py
264 -8.693203 8 Br fxxy 209 -8.435435 8 Br s
210 -7.961000 8 Br s 269 -7.879761 8 Br fyyy
221 -7.778079 8 Br py 271 -7.780368 8 Br fyzz
184 7.568017 7 C s 189 6.795034 7 C px
Vector 301 Occ=0.000000D+00 E= 2.567364D+00
MO Center= -2.2D+00, 1.3D+00, -9.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.493899 3 C s 97 -8.078042 4 C s
218 7.690457 8 Br py 340 6.574270 11 C s
83 6.249042 3 C dxy 311 -6.278432 10 C s
54 6.143635 2 C dxy 112 5.826651 4 C dxy
400 5.692907 14 H s 410 -5.712144 15 H s
Vector 302 Occ=0.000000D+00 E= 2.611078D+00
MO Center= -4.5D-01, 1.7D-01, -4.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.234589 6 C dxy 210 -9.197621 8 Br s
217 9.021744 8 Br px 384 8.923244 12 C dxy
184 8.634906 7 C s 209 -8.008708 8 Br s
189 7.038313 7 C px 223 5.935135 8 Br px
155 -5.337204 6 C s 214 5.219736 8 Br px
Vector 303 Occ=0.000000D+00 E= 2.629313D+00
MO Center= -7.7D-01, 4.1D-01, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.319967 8 Br pz 216 1.339463 8 Br pz
265 -1.026573 8 Br fxxz 272 -0.879603 8 Br fzzz
270 -0.866056 8 Br fyyz 222 -0.832954 8 Br pz
225 0.704206 8 Br pz 154 0.652564 6 C pz
368 0.636474 12 C pz 255 -0.632502 8 Br fxxz
Vector 304 Occ=0.000000D+00 E= 2.646981D+00
MO Center= -8.3D-01, 2.1D-01, -5.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.586170 7 C pz 38 0.575777 2 C pz
191 -0.556226 7 C pz 310 -0.555816 10 C pz
96 0.544535 4 C pz 281 -0.525863 9 C pz
179 0.489875 7 C pz 306 0.489519 10 C pz
34 -0.475787 2 C pz 67 0.476972 3 C pz
Vector 305 Occ=0.000000D+00 E= 2.780364D+00
MO Center= -8.1D-01, 4.6D-01, -5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.520605 8 Br px 209 15.226563 8 Br s
214 8.897247 8 Br px 189 6.216910 7 C px
263 -5.576516 8 Br fxxx 268 -5.404298 8 Br fxzz
266 -5.332080 8 Br fxyy 220 -5.228816 8 Br px
208 -5.052237 8 Br s 241 -4.990758 8 Br dxx
Vector 306 Occ=0.000000D+00 E= 2.791030D+00
MO Center= -1.7D+00, 2.8D-01, -8.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.050590 8 Br s 376 -1.029502 12 C pz
217 1.023465 8 Br px 339 -0.909894 11 C pz
67 0.884562 3 C pz 162 0.805794 6 C pz
335 0.679024 11 C pz 63 -0.657992 3 C pz
368 -0.599533 12 C pz 214 0.586536 8 Br px
Vector 307 Occ=0.000000D+00 E= 2.804289D+00
MO Center= -6.3D-01, -5.9D-01, -4.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.973742 7 C pz 310 -0.932200 10 C pz
179 -0.711409 7 C pz 306 0.691805 10 C pz
96 -0.674575 4 C pz 339 -0.644175 11 C pz
209 0.615413 8 Br s 298 -0.575689 9 C dxz
187 -0.552295 7 C pz 217 0.551240 8 Br px
Vector 308 Occ=0.000000D+00 E= 2.812224D+00
MO Center= -6.4D-01, 3.4D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 17.968285 8 Br s 217 14.997464 8 Br px
214 8.587769 8 Br px 282 5.998302 9 C s
208 -5.903799 8 Br s 263 -5.576949 8 Br fxxx
241 -5.530038 8 Br dxx 246 -5.294353 8 Br dzz
268 -5.273754 8 Br fxzz 244 -5.178222 8 Br dyy
Vector 309 Occ=0.000000D+00 E= 2.817277D+00
MO Center= -4.5D-01, 1.5D+00, -3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.002372 5 C pz 38 -0.832456 2 C pz
209 0.799496 8 Br s 376 -0.790956 12 C pz
96 0.781289 4 C pz 121 -0.747854 5 C pz
217 0.628833 8 Br px 34 0.597225 2 C pz
92 -0.576577 4 C pz 67 -0.512049 3 C pz
Vector 310 Occ=0.000000D+00 E= 2.835906D+00
MO Center= -8.6D-01, -4.4D-01, -5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.058100 9 C pz 162 -0.846276 6 C pz
376 0.770232 12 C pz 368 0.763278 12 C pz
277 -0.754091 9 C pz 267 0.657101 8 Br fxyz
96 0.589014 4 C pz 202 0.566191 7 C dyz
154 -0.553388 6 C pz 310 -0.547459 10 C pz
Vector 311 Occ=0.000000D+00 E= 2.840739D+00
MO Center= -7.9D-01, 8.3D-01, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.872137 5 C pz 67 -0.744607 3 C pz
310 0.635368 10 C pz 121 -0.619353 5 C pz
96 -0.588335 4 C pz 38 0.568540 2 C pz
339 -0.547576 11 C pz 63 0.538582 3 C pz
183 -0.471617 7 C pz 46 0.456103 2 C pz
Vector 312 Occ=0.000000D+00 E= 2.899266D+00
MO Center= -7.0D-01, 1.6D+00, -4.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.748999 12 C s 156 6.438582 6 C px
370 5.980101 12 C px 155 -5.128172 6 C s
217 -4.661732 8 Br px 40 -4.426009 2 C px
10 -4.123786 1 O s 410 4.111780 15 H s
68 3.665754 3 C s 189 -3.088957 7 C px
Vector 313 Occ=0.000000D+00 E= 2.918708D+00
MO Center= -9.8D-01, -8.1D-01, -6.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 13.492600 8 Br s 155 -8.204750 6 C s
39 6.316686 2 C s 185 -6.110178 7 C px
217 5.139862 8 Br px 184 4.910349 7 C s
157 4.779152 6 C py 440 -4.739512 18 H s
371 -3.840110 12 C py 208 -3.799956 8 Br s
Vector 314 Occ=0.000000D+00 E= 2.922665D+00
MO Center= -9.1D-01, 2.9D-01, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.196507 8 Br s 162 -1.011653 6 C pz
154 -0.979279 6 C pz 38 0.790402 2 C pz
368 -0.785269 12 C pz 155 -0.769237 6 C s
150 0.648736 6 C pz 39 0.620845 2 C s
202 0.607720 7 C dyz 183 0.598306 7 C pz
Vector 315 Occ=0.000000D+00 E= 3.026256D+00
MO Center= -7.5D-01, -1.1D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 7.785084 8 Br s 217 4.717157 8 Br px
184 3.949533 7 C s 156 -3.237774 6 C px
370 -3.246570 12 C px 369 -3.209988 12 C s
430 -2.976483 17 H s 214 2.720247 8 Br px
284 -2.657094 9 C py 283 2.573550 9 C px
Vector 316 Occ=0.000000D+00 E= 3.042576D+00
MO Center= -7.7D-01, 6.4D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.274841 9 C s 68 4.229702 3 C s
420 -4.195698 16 H s 157 3.875069 6 C py
127 3.747419 5 C px 126 -3.643557 5 C s
340 -3.423988 11 C s 371 -3.424282 12 C py
341 -3.254331 11 C px 450 -3.193976 19 H s
Vector 317 Occ=0.000000D+00 E= 3.047253D+00
MO Center= -9.2D-01, 2.9D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.725516 8 Br fxyz 191 0.713222 7 C pz
162 -0.639892 6 C pz 51 0.620370 2 C dyz
323 0.615320 10 C dyz 379 0.599082 12 C dxz
165 -0.534168 6 C dxz 350 0.513519 11 C dxz
138 0.507446 5 C dyz 202 0.505184 7 C dyz
Vector 318 Occ=0.000000D+00 E= 3.063986D+00
MO Center= -1.1D+00, -1.0D+00, -6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.069639 8 Br s 184 4.677309 7 C s
282 -3.905632 9 C s 217 3.673881 8 Br px
341 2.258745 11 C px 430 -2.225815 17 H s
185 -2.188221 7 C px 283 2.196933 9 C px
214 2.077604 8 Br px 284 -2.075638 9 C py
Vector 319 Occ=0.000000D+00 E= 3.080777D+00
MO Center= -5.6D-01, 1.3D+00, -2.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.569195 8 Br s 39 -4.419994 2 C s
155 3.791349 6 C s 370 -3.810088 12 C px
217 2.983682 8 Br px 218 -2.990715 8 Br py
127 2.968737 5 C px 184 2.772343 7 C s
156 -2.671376 6 C px 126 -2.153190 5 C s
Vector 320 Occ=0.000000D+00 E= 3.081438D+00
MO Center= -7.2D-01, 9.0D-01, -5.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.235463 8 Br s 39 -3.405640 2 C s
370 -2.906847 12 C px 155 2.840027 6 C s
217 2.267217 8 Br px 127 2.216084 5 C px
218 -2.216169 8 Br py 184 2.146275 7 C s
156 -2.005832 6 C px 126 -1.602977 5 C s
Vector 321 Occ=0.000000D+00 E= 3.132181D+00
MO Center= -7.8D-01, 8.9D-01, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.127821 6 C pz 368 -0.980953 12 C pz
158 -0.895860 6 C pz 162 0.886845 6 C pz
376 -0.863234 12 C pz 372 0.814544 12 C pz
96 0.731693 4 C pz 67 -0.711385 3 C pz
150 -0.707083 6 C pz 115 -0.617893 4 C dyz
Vector 322 Occ=0.000000D+00 E= 3.148589D+00
MO Center= -8.2D-01, -1.5D-01, -5.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.945449 7 C pz 339 -0.886158 11 C pz
387 -0.799098 12 C dyz 310 0.765135 10 C pz
173 0.749904 6 C dyz 329 0.740810 10 C dyz
356 -0.707650 11 C dxz 38 0.703161 2 C pz
125 -0.686064 5 C pz 281 -0.672123 9 C pz
Vector 323 Occ=0.000000D+00 E= 3.207867D+00
MO Center= -1.7D+00, 8.6D-01, -8.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.010827 1 O s 68 -3.454665 3 C s
39 3.309205 2 C s 14 -2.947391 1 O s
156 2.728910 6 C px 40 2.334634 2 C px
155 2.141893 6 C s 186 -2.062724 7 C py
27 -1.844724 1 O dyy 29 -1.768416 1 O dzz
Vector 324 Occ=0.000000D+00 E= 3.208285D+00
MO Center= -9.4D-01, 2.9D-01, -5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.994082 1 O s 323 0.804116 10 C dyz
138 -0.649788 5 C dyz 107 -0.642594 4 C dxz
78 0.588240 3 C dxz 294 0.579693 9 C dyz
51 -0.505827 2 C dyz 68 -0.499822 3 C s
329 -0.498726 10 C dyz 358 0.482857 11 C dyz
Vector 325 Occ=0.000000D+00 E= 3.214044D+00
MO Center= -7.9D-01, 3.7D-02, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.834515 10 C dxz 292 0.799621 9 C dxz
109 0.636964 4 C dyz 298 -0.553426 9 C dxz
352 -0.552771 11 C dyz 327 0.547306 10 C dxz
368 0.514470 12 C pz 196 -0.487946 7 C dyz
80 0.468402 3 C dyz 84 0.413599 3 C dxz
Vector 326 Occ=0.000000D+00 E= 3.224528D+00
MO Center= -9.8D-01, 1.3D-01, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.567319 7 C s 155 -4.126314 6 C s
340 4.053914 11 C s 68 3.991832 3 C s
282 3.866717 9 C s 186 3.313529 7 C py
10 -2.396978 1 O s 209 -2.314555 8 Br s
40 -2.282091 2 C px 440 -2.264527 18 H s
Vector 327 Occ=0.000000D+00 E= 3.256346D+00
MO Center= -9.8D-01, -1.2D-01, -5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.979245 6 C s 157 -4.517426 6 C py
370 -3.912778 12 C px 185 3.850847 7 C px
186 -3.599789 7 C py 184 -3.475471 7 C s
209 -3.300113 8 Br s 39 -3.230588 2 C s
371 2.508918 12 C py 41 2.485665 2 C py
Vector 328 Occ=0.000000D+00 E= 3.296898D+00
MO Center= -8.8D-01, 1.8D+00, -4.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.925912 5 C dxz 86 0.896280 3 C dyz
80 -0.842228 3 C dyz 49 0.819477 2 C dxz
115 -0.703147 4 C dyz 142 -0.663842 5 C dxz
51 0.648630 2 C dyz 109 0.585687 4 C dyz
57 -0.479734 2 C dyz 55 -0.465138 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.307999D+00
MO Center= -1.0D+00, 6.8D-01, -5.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -6.546708 12 C s 10 6.152731 1 O s
156 -5.758803 6 C px 370 -5.734627 12 C px
155 5.320073 6 C s 184 4.748768 7 C s
68 -4.378144 3 C s 217 -3.654868 8 Br px
40 3.267914 2 C px 186 2.365138 7 C py
Vector 330 Occ=0.000000D+00 E= 3.313841D+00
MO Center= -1.2D+00, -9.0D-02, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.626087 7 C s 126 5.836516 5 C s
39 -5.724471 2 C s 156 -4.594845 6 C px
10 -3.807757 1 O s 68 3.801527 3 C s
340 -3.686573 11 C s 369 -3.513996 12 C s
370 -3.386013 12 C px 311 -3.145787 10 C s
Vector 331 Occ=0.000000D+00 E= 3.314778D+00
MO Center= -7.6D-01, -9.9D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.913178 9 C dyz 300 -0.893362 9 C dyz
350 -0.808866 11 C dxz 356 0.744878 11 C dxz
196 -0.721533 7 C dyz 202 0.642585 7 C dyz
184 0.625745 7 C s 321 0.592987 10 C dxz
327 -0.595619 10 C dxz 165 -0.517752 6 C dxz
Vector 332 Occ=0.000000D+00 E= 3.337069D+00
MO Center= -1.7D+00, 2.5D-01, -8.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.125519 1 O s 340 -3.247766 11 C s
40 3.227260 2 C px 282 -3.218632 9 C s
370 -3.110742 12 C px 410 -2.934986 15 H s
384 -2.704243 12 C dxy 170 -2.432378 6 C dxy
97 2.308838 4 C s 371 -1.939736 12 C py
Vector 333 Occ=0.000000D+00 E= 3.353932D+00
MO Center= -1.0D+00, 1.5D-02, -6.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.820784 11 C dyz 196 -0.660124 7 C dyz
292 0.656690 9 C dxz 381 -0.607124 12 C dyz
51 0.600134 2 C dyz 49 -0.582412 2 C dxz
358 -0.575538 11 C dyz 107 -0.563795 4 C dxz
329 0.560235 10 C dyz 138 -0.528039 5 C dyz
Vector 334 Occ=0.000000D+00 E= 3.361377D+00
MO Center= -8.0D-01, 8.2D-01, -4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.774963 4 C s 10 4.829585 1 O s
369 -4.413929 12 C s 156 -4.369763 6 C px
155 4.219802 6 C s 370 -3.362454 12 C px
209 -3.278787 8 Br s 69 -3.228507 3 C px
40 2.983319 2 C px 400 -2.992188 14 H s
Vector 335 Occ=0.000000D+00 E= 3.369458D+00
MO Center= -5.8D-01, 9.7D-01, -4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.888561 6 C dyz 78 0.834937 3 C dxz
138 0.751986 5 C dyz 144 -0.591820 5 C dyz
84 -0.588781 3 C dxz 187 0.590115 7 C pz
194 -0.539750 7 C dxz 165 -0.531141 6 C dxz
173 0.532315 6 C dyz 158 -0.510820 6 C pz
Vector 336 Occ=0.000000D+00 E= 3.378430D+00
MO Center= -8.4D-01, -2.7D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.954304 10 C s 155 -7.250885 6 C s
282 -5.962917 9 C s 430 -4.093727 17 H s
126 3.842415 5 C s 217 -3.780739 8 Br px
450 -3.593551 19 H s 370 3.507545 12 C px
185 -3.470799 7 C px 283 3.445874 9 C px
Vector 337 Occ=0.000000D+00 E= 3.386727D+00
MO Center= -7.4D-01, 9.4D-01, -4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.308517 3 C s 170 2.935782 6 C dxy
384 2.820706 12 C dxy 209 -2.680047 8 Br s
39 -2.384621 2 C s 217 -2.395657 8 Br px
440 2.018978 18 H s 369 1.876430 12 C s
64 -1.796897 3 C s 340 -1.778408 11 C s
Vector 338 Occ=0.000000D+00 E= 3.397206D+00
MO Center= -1.0D+00, 6.2D-01, -5.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.510370 12 C s 155 5.557143 6 C s
282 -4.303845 9 C s 97 -3.692992 4 C s
186 -3.462082 7 C py 68 -3.209008 3 C s
156 3.191303 6 C px 311 -3.019600 10 C s
39 2.389075 2 C s 41 2.209143 2 C py
Vector 339 Occ=0.000000D+00 E= 3.411379D+00
MO Center= -1.1D+00, 6.1D-01, -5.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 7.941450 12 C s 39 -4.869466 2 C s
340 -4.714426 11 C s 40 -3.325496 2 C px
341 -3.207688 11 C px 155 3.105570 6 C s
282 -3.036776 9 C s 97 -2.703179 4 C s
10 -2.650165 1 O s 189 2.572385 7 C px
Vector 340 Occ=0.000000D+00 E= 3.442452D+00
MO Center= -3.4D-01, 6.5D-01, -3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.391769 7 C s 282 -3.987734 9 C s
39 -3.071389 2 C s 284 -2.757556 9 C py
370 -2.678474 12 C px 156 -2.624282 6 C px
185 -2.598519 7 C px 311 2.527525 10 C s
209 2.257248 8 Br s 430 -2.230177 17 H s
Vector 341 Occ=0.000000D+00 E= 3.458653D+00
MO Center= -1.3D+00, 5.6D-01, -6.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.875322 6 C pz 55 0.785830 2 C dxz
51 0.779779 2 C dyz 372 -0.777694 12 C pz
107 -0.766402 4 C dxz 49 -0.742675 2 C dxz
292 -0.732667 9 C dxz 352 -0.727005 11 C dyz
376 0.708088 12 C pz 162 -0.683148 6 C pz
Vector 342 Occ=0.000000D+00 E= 3.472960D+00
MO Center= -6.6D-01, -2.6D-01, -4.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.855732 10 C s 282 -6.207617 9 C s
369 4.915964 12 C s 217 4.703289 8 Br px
155 -4.473605 6 C s 340 -4.294985 11 C s
126 3.783842 5 C s 39 -3.141454 2 C s
313 2.942097 10 C py 214 2.619183 8 Br px
Vector 343 Occ=0.000000D+00 E= 3.489874D+00
MO Center= -4.7D-01, -3.0D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.760896 9 C dyz 321 -0.762602 10 C dxz
187 0.729132 7 C pz 285 -0.705564 9 C pz
196 0.699761 7 C dyz 171 -0.691497 6 C dxz
300 -0.644800 9 C dyz 372 -0.647436 12 C pz
165 0.633517 6 C dxz 200 0.575980 7 C dxz
Vector 344 Occ=0.000000D+00 E= 3.496694D+00
MO Center= -8.6D-01, -1.2D-01, -5.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.344415 3 C s 340 5.861496 11 C s
97 -5.590368 4 C s 40 -4.372109 2 C px
217 -4.130530 8 Br px 311 -4.143930 10 C s
39 -3.589779 2 C s 70 -3.158676 3 C py
370 3.126535 12 C px 155 -2.923802 6 C s
Vector 345 Occ=0.000000D+00 E= 3.511365D+00
MO Center= -6.6D-01, 5.6D-01, -4.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.996032 11 C s 369 -6.636046 12 C s
97 6.097805 4 C s 68 -5.902537 3 C s
311 -5.677556 10 C s 126 -5.625095 5 C s
155 5.242986 6 C s 157 5.108487 6 C py
282 4.741031 9 C s 127 4.365170 5 C px
Vector 346 Occ=0.000000D+00 E= 3.528997D+00
MO Center= -8.4D-01, 5.5D-01, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.793414 6 C pz 55 -0.757604 2 C dxz
49 0.749532 2 C dxz 379 0.681340 12 C dxz
385 -0.672013 12 C dxz 129 -0.660787 5 C pz
171 0.655659 6 C dxz 202 -0.648282 7 C dyz
144 0.635354 5 C dyz 165 -0.632976 6 C dxz
Vector 347 Occ=0.000000D+00 E= 3.532035D+00
MO Center= -1.3D+00, 6.4D-01, -6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.502509 5 C s 371 -6.033465 12 C py
156 -3.844684 6 C px 40 3.768636 2 C px
10 3.727264 1 O s 282 3.625269 9 C s
97 -3.576007 4 C s 99 3.292089 4 C py
284 3.244167 9 C py 185 3.159694 7 C px
Vector 348 Occ=0.000000D+00 E= 3.547240D+00
MO Center= -8.2D-01, 3.0D-01, -5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 10.223388 10 C s 369 9.986509 12 C s
68 9.661535 3 C s 97 -9.704915 4 C s
155 -9.085204 6 C s 282 -8.954599 9 C s
340 -6.411234 11 C s 370 6.271601 12 C px
156 5.796597 6 C px 184 5.312619 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568376D+00
MO Center= -8.8D-01, 1.5D-01, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 1.000812 9 C dxz 84 -0.889055 3 C dxz
292 -0.860818 9 C dxz 327 0.856713 10 C dxz
113 -0.830988 4 C dxz 381 -0.763619 12 C dyz
78 0.757438 3 C dxz 387 0.748938 12 C dyz
107 0.708423 4 C dxz 321 -0.696668 10 C dxz
Vector 350 Occ=0.000000D+00 E= 3.579952D+00
MO Center= -8.6D-01, 1.3D-01, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -4.101268 11 C s 97 3.950290 4 C s
184 3.729419 7 C s 127 2.657813 5 C px
217 2.620862 8 Br px 311 2.623666 10 C s
39 2.485922 2 C s 99 -2.291836 4 C py
126 -2.239543 5 C s 430 -1.944794 17 H s
Vector 351 Occ=0.000000D+00 E= 3.588339D+00
MO Center= -9.9D-01, 9.6D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.041289 6 C dxz 57 0.939528 2 C dyz
165 -0.875017 6 C dxz 144 0.817544 5 C dyz
51 -0.730162 2 C dyz 55 0.700971 2 C dxz
86 0.704165 3 C dyz 138 -0.692068 5 C dyz
142 -0.694570 5 C dxz 49 -0.640449 2 C dxz
Vector 352 Occ=0.000000D+00 E= 3.597540D+00
MO Center= -7.7D-01, 4.5D-01, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 1.176848 12 C dxz 162 1.026765 6 C pz
376 -0.930334 12 C pz 379 -0.927774 12 C dxz
171 0.769239 6 C dxz 113 0.702049 4 C dxz
107 -0.693872 4 C dxz 115 -0.679936 4 C dyz
329 -0.671269 10 C dyz 109 0.662217 4 C dyz
Vector 353 Occ=0.000000D+00 E= 3.614003D+00
MO Center= -8.7D-01, -4.8D-01, -5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.028491 7 C dyz 162 0.956192 6 C pz
196 -0.913092 7 C dyz 356 -0.833397 11 C dxz
358 0.834829 11 C dyz 385 0.789984 12 C dxz
352 -0.784873 11 C dyz 376 -0.696869 12 C pz
379 -0.669431 12 C dxz 200 0.646653 7 C dxz
Vector 354 Occ=0.000000D+00 E= 3.621917D+00
MO Center= -7.7D-01, 1.9D-01, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.741651 3 C s 39 -6.033256 2 C s
282 -5.894859 9 C s 369 5.175760 12 C s
156 4.858208 6 C px 184 4.745833 7 C s
155 -4.360443 6 C s 370 3.951617 12 C px
185 -3.097194 7 C px 340 2.950021 11 C s
Vector 355 Occ=0.000000D+00 E= 3.632077D+00
MO Center= -1.1D+00, -3.2D-02, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.287605 5 C s 184 -4.565287 7 C s
97 -4.016092 4 C s 282 3.593004 9 C s
189 -2.626284 7 C px 369 2.418903 12 C s
342 -2.263770 11 C py 127 -2.125420 5 C px
10 2.002662 1 O s 160 2.006624 6 C px
Vector 356 Occ=0.000000D+00 E= 3.655523D+00
MO Center= -9.7D-01, -4.0D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.278160 11 C dxz 387 1.280766 12 C dyz
381 -0.968213 12 C dyz 142 0.793572 5 C dxz
343 0.784182 11 C pz 329 -0.778208 10 C dyz
173 0.713834 6 C dyz 372 -0.709549 12 C pz
327 -0.701597 10 C dxz 350 -0.698069 11 C dxz
Vector 357 Occ=0.000000D+00 E= 3.673307D+00
MO Center= -7.0D-01, 5.1D-01, -4.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.056049 6 C s 369 -8.906987 12 C s
97 7.809273 4 C s 311 -7.236569 10 C s
282 5.839023 9 C s 126 -5.474175 5 C s
68 -4.953566 3 C s 340 4.681543 11 C s
370 -4.064328 12 C px 156 -3.822125 6 C px
Vector 358 Occ=0.000000D+00 E= 3.690182D+00
MO Center= -7.7D-01, 9.3D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.592909 2 C dxz 86 1.330170 3 C dyz
115 -1.242507 4 C dyz 142 1.139004 5 C dxz
158 1.142615 6 C pz 200 1.094744 7 C dxz
372 -1.013071 12 C pz 42 0.980319 2 C pz
387 -0.973819 12 C dyz 71 -0.963415 3 C pz
Vector 359 Occ=0.000000D+00 E= 3.718460D+00
MO Center= -8.6D-01, 4.9D-01, -5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.242619 9 C dyz 200 1.210655 7 C dxz
329 -1.047530 10 C dyz 86 -0.935187 3 C dyz
115 0.908393 4 C dyz 57 -0.824652 2 C dyz
144 0.797601 5 C dyz 194 -0.743879 7 C dxz
138 -0.698645 5 C dyz 294 -0.689501 9 C dyz
Vector 360 Occ=0.000000D+00 E= 3.728798D+00
MO Center= -1.1D+00, 4.5D-01, -6.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 12.878986 11 C s 157 -11.673516 6 C py
126 10.682778 5 C s 371 10.450516 12 C py
369 -9.255473 12 C s 185 6.863212 7 C px
184 -6.783473 7 C s 282 5.531610 9 C s
156 -5.073510 6 C px 311 -4.703682 10 C s
Vector 361 Occ=0.000000D+00 E= 3.741985D+00
MO Center= -1.0D+00, 8.3D-01, -5.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.418988 5 C s 39 -10.459769 2 C s
157 -8.305899 6 C py 371 8.111245 12 C py
97 -7.721916 4 C s 68 7.386902 3 C s
340 6.156147 11 C s 40 -5.420047 2 C px
185 5.097984 7 C px 155 -5.046035 6 C s
Vector 362 Occ=0.000000D+00 E= 3.750876D+00
MO Center= -6.3D-01, 1.3D-01, -4.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.342298 7 C s 39 9.129552 2 C s
282 -7.219502 9 C s 68 -7.058878 3 C s
311 6.999216 10 C s 97 6.788845 4 C s
340 -6.767815 11 C s 155 -6.481217 6 C s
371 -4.726330 12 C py 341 -4.154910 11 C px
Vector 363 Occ=0.000000D+00 E= 3.776756D+00
MO Center= -8.9D-01, 2.5D-01, -5.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.745912 3 C s 39 8.549376 2 C s
126 -6.496582 5 C s 97 6.036054 4 C s
282 -5.488241 9 C s 184 5.436056 7 C s
155 4.163239 6 C s 369 -4.105443 12 C s
70 3.982287 3 C py 127 3.958420 5 C px
Vector 364 Occ=0.000000D+00 E= 3.786570D+00
MO Center= -2.0D+00, 1.0D+00, -8.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.536255 7 C dxz 171 1.440694 6 C dxz
173 1.279864 6 C dyz 300 -0.953324 9 C dyz
385 0.932844 12 C dxz 144 0.921951 5 C dyz
395 0.839096 13 H pz 329 0.810282 10 C dyz
194 0.779798 7 C dxz 356 -0.733993 11 C dxz
Vector 365 Occ=0.000000D+00 E= 3.813368D+00
MO Center= -7.2D-01, -1.5D-01, -5.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.385284 6 C dyz 387 -2.233775 12 C dyz
202 1.581619 7 C dyz 298 1.351369 9 C dxz
358 -1.265359 11 C dyz 171 -1.237572 6 C dxz
327 1.199552 10 C dxz 142 1.184982 5 C dxz
55 1.135134 2 C dxz 385 -1.101220 12 C dxz
Vector 366 Occ=0.000000D+00 E= 3.837146D+00
MO Center= -9.3D-01, 1.6D+00, -4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.889084 6 C s 184 -14.755083 7 C s
340 13.769452 11 C s 369 -13.620950 12 C s
311 -10.913103 10 C s 282 10.411932 9 C s
371 6.814547 12 C py 157 -6.582519 6 C py
341 5.405241 11 C px 185 4.580412 7 C px
Vector 367 Occ=0.000000D+00 E= 3.856734D+00
MO Center= -9.6D-01, -9.6D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.217279 6 C s 369 -12.989939 12 C s
39 10.005637 2 C s 126 -9.978757 5 C s
68 -8.222563 3 C s 97 8.022074 4 C s
184 -6.049472 7 C s 40 4.690904 2 C px
340 4.663928 11 C s 371 -4.515664 12 C py
Vector 368 Occ=0.000000D+00 E= 3.859098D+00
MO Center= -2.1D+00, 1.3D+00, -9.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 2.048230 12 C dxz 57 -1.791787 2 C dyz
171 1.777276 6 C dxz 144 1.137571 5 C dyz
155 -1.137223 6 C s 173 0.901323 6 C dyz
369 0.898241 12 C s 84 -0.861586 3 C dxz
200 -0.843206 7 C dxz 356 -0.841169 11 C dxz
Vector 369 Occ=0.000000D+00 E= 3.878497D+00
MO Center= -6.6D-01, 2.9D-01, -4.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 14.885936 12 C s 126 12.089083 5 C s
155 -12.078931 6 C s 39 -11.825481 2 C s
68 11.130472 3 C s 97 -9.085360 4 C s
157 -8.943368 6 C py 127 -6.104336 5 C px
186 -4.567750 7 C py 156 4.369153 6 C px
Vector 370 Occ=0.000000D+00 E= 3.908964D+00
MO Center= -8.5D-01, 6.1D-01, -5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.582055 6 C s 369 -17.532356 12 C s
184 -9.808059 7 C s 39 9.097799 2 C s
68 -8.917762 3 C s 370 -6.709910 12 C px
282 6.633229 9 C s 40 6.116904 2 C px
112 6.001527 4 C dxy 156 -5.995983 6 C px
Vector 371 Occ=0.000000D+00 E= 3.932716D+00
MO Center= -9.5D-01, 9.6D-02, -5.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.298355 7 C s 39 11.159783 2 C s
170 -9.439807 6 C dxy 384 -8.941406 12 C dxy
282 -8.401468 9 C s 326 7.326478 10 C dxy
97 7.133339 4 C s 311 7.146547 10 C s
340 -6.852757 11 C s 297 6.072849 9 C dxy
Vector 372 Occ=0.000000D+00 E= 3.963393D+00
MO Center= -1.1D+00, 9.1D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.598465 14 H pz 415 0.590412 15 H pz
445 0.535816 18 H pz 408 -0.512717 14 H pz
200 -0.509423 7 C dxz 418 -0.459213 15 H pz
86 0.437301 3 C dyz 80 -0.425404 3 C dyz
109 -0.419171 4 C dyz 448 -0.420773 18 H pz
Vector 373 Occ=0.000000D+00 E= 3.972874D+00
MO Center= -1.3D+00, 5.2D-02, -6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.888380 6 C pz 376 -0.708483 12 C pz
445 0.683612 18 H pz 191 -0.647047 7 C pz
415 -0.587379 15 H pz 448 -0.560969 18 H pz
323 0.499817 10 C dyz 418 0.494084 15 H pz
109 0.451705 4 C dyz 405 -0.432414 14 H pz
Vector 374 Occ=0.000000D+00 E= 4.001565D+00
MO Center= -9.0D-01, -2.0D+00, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.878698 17 H pz 438 -0.795735 17 H pz
356 0.762354 11 C dxz 455 -0.691186 19 H pz
300 -0.680788 9 C dyz 350 -0.662598 11 C dxz
458 0.636730 19 H pz 294 0.601911 9 C dyz
292 -0.418023 9 C dxz 387 0.401663 12 C dyz
Vector 375 Occ=0.000000D+00 E= 4.007631D+00
MO Center= -6.8D-01, 2.7D+00, -3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.818372 14 H pz 408 -0.751047 14 H pz
86 0.645267 3 C dyz 142 -0.623492 5 C dxz
425 -0.570615 16 H pz 136 0.556023 5 C dxz
80 -0.547925 3 C dyz 428 0.522281 16 H pz
173 -0.515051 6 C dyz 415 -0.511864 15 H pz
Vector 376 Occ=0.000000D+00 E= 4.009779D+00
MO Center= -1.1D+00, 1.4D+00, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.050585 3 C s 97 -6.037102 4 C s
112 5.280193 4 C dxy 410 -4.133253 15 H s
83 3.477620 3 C dxy 326 3.310515 10 C dxy
39 -2.993456 2 C s 126 2.995097 5 C s
128 2.943641 5 C py 369 2.828722 12 C s
Vector 377 Occ=0.000000D+00 E= 4.024694D+00
MO Center= -1.1D+00, -7.4D-01, -6.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.666677 10 C dyz 445 -0.664772 18 H pz
448 0.652071 18 H pz 455 0.528339 19 H pz
356 -0.512784 11 C dxz 458 -0.505374 19 H pz
435 0.488416 17 H pz 323 -0.485688 10 C dyz
115 -0.473978 4 C dyz 438 -0.476087 17 H pz
Vector 378 Occ=0.000000D+00 E= 4.042635D+00
MO Center= 5.7D-03, 9.4D-01, -1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.041888 6 C pz 376 -0.864186 12 C pz
425 -0.858126 16 H pz 428 0.808320 16 H pz
142 -0.728756 5 C dxz 136 0.594044 5 C dxz
129 -0.584353 5 C pz 191 -0.545469 7 C pz
455 0.504525 19 H pz 158 0.495969 6 C pz
Vector 379 Occ=0.000000D+00 E= 4.044627D+00
MO Center= -6.9D-01, -7.5D-02, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.436196 12 C s 340 -5.835565 11 C s
155 -5.589086 6 C s 39 -5.117627 2 C s
184 4.739104 7 C s 97 -4.113278 4 C s
126 4.059757 5 C s 311 3.477507 10 C s
186 3.374956 7 C py 140 -3.219318 5 C dxx
Vector 380 Occ=0.000000D+00 E= 4.055522D+00
MO Center= -2.3D+00, 1.2D+00, -9.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.107413 10 C s 420 3.531502 16 H s
39 3.395871 2 C s 282 -3.219302 9 C s
184 3.136238 7 C s 140 -3.021508 5 C dxx
155 -2.636766 6 C s 386 2.364390 12 C dyy
170 -2.308095 6 C dxy 365 2.293096 12 C s
Vector 381 Occ=0.000000D+00 E= 4.066569D+00
MO Center= -1.1D+00, 5.2D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -7.173499 12 C s 155 6.961489 6 C s
126 -4.777667 5 C s 97 4.328008 4 C s
39 3.801181 2 C s 370 -3.322689 12 C px
156 -2.992918 6 C px 140 2.803571 5 C dxx
420 -2.563627 16 H s 122 2.351948 5 C s
Vector 382 Occ=0.000000D+00 E= 4.100355D+00
MO Center= -5.8D-01, 3.7D-01, -4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.850253 5 C s 97 -7.714988 4 C s
39 -7.561617 2 C s 68 6.300434 3 C s
430 -4.667235 17 H s 155 -4.335358 6 C s
122 -4.240245 5 C s 369 4.113637 12 C s
140 -4.020065 5 C dxx 157 -3.976757 6 C py
Vector 383 Occ=0.000000D+00 E= 4.124231D+00
MO Center= -8.8D-01, -1.0D-01, -5.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.046091 11 C s 311 -6.126306 10 C s
184 -4.192107 7 C s 354 -4.005521 11 C dxx
371 3.998555 12 C py 450 3.945349 19 H s
40 -3.481838 2 C px 170 3.083641 6 C dxy
10 -3.030505 1 O s 336 -2.995259 11 C s
Vector 384 Occ=0.000000D+00 E= 4.141468D+00
MO Center= -1.0D+00, 3.0D-01, -5.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 12.061945 9 C s 311 -11.988184 10 C s
369 -10.331572 12 C s 155 8.944462 6 C s
184 -8.893495 7 C s 340 7.605438 11 C s
68 -7.387923 3 C s 97 4.850176 4 C s
307 4.585936 10 C s 39 4.458313 2 C s
Vector 385 Occ=0.000000D+00 E= 4.166729D+00
MO Center= -1.3D+00, 6.1D-01, -6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.995342 11 C s 68 7.384892 3 C s
282 6.500325 9 C s 311 -6.093961 10 C s
126 5.771719 5 C s 39 -5.341669 2 C s
184 -4.883020 7 C s 97 -4.512334 4 C s
371 4.036795 12 C py 40 -3.812830 2 C px
Vector 386 Occ=0.000000D+00 E= 4.201332D+00
MO Center= -6.6D-01, 5.0D-01, -4.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.101932 4 C s 68 -5.305159 3 C s
93 -5.242989 4 C s 311 4.502730 10 C s
307 -3.817173 10 C s 126 -3.779723 5 C s
114 -3.438617 4 C dyy 111 -3.250253 4 C dxx
410 3.173808 15 H s 172 2.924285 6 C dyy
Vector 387 Occ=0.000000D+00 E= 4.217454D+00
MO Center= -9.2D-01, 2.2D-01, -5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 7.216254 10 C s 282 -5.587541 9 C s
340 -5.576526 11 C s 172 -3.199471 6 C dyy
184 3.215122 7 C s 297 2.871694 9 C dxy
83 -2.841629 3 C dxy 157 2.788633 6 C py
126 -2.668247 5 C s 307 -2.656331 10 C s
Vector 388 Occ=0.000000D+00 E= 4.233911D+00
MO Center= -1.1D+00, 8.3D-02, -6.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.246082 6 C s 126 -5.423375 5 C s
68 -5.087983 3 C s 369 5.037443 12 C s
282 -4.910824 9 C s 97 4.663370 4 C s
340 -3.711490 11 C s 450 3.363994 19 H s
420 3.326967 16 H s 170 -3.269394 6 C dxy
Vector 389 Occ=0.000000D+00 E= 4.263068D+00
MO Center= -7.3D-01, -5.5D-01, -5.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.928995 7 C s 282 -6.221962 9 C s
68 -6.169818 3 C s 39 5.422666 2 C s
369 -4.802853 12 C s 217 3.804003 8 Br px
354 3.814879 11 C dxx 40 3.505433 2 C px
450 -3.364359 19 H s 326 -2.919600 10 C dxy
Vector 390 Occ=0.000000D+00 E= 4.280206D+00
MO Center= -2.3D+00, 1.5D-01, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 5.016516 10 C s 68 -3.379103 3 C s
283 2.838448 9 C px 186 2.664797 7 C py
41 2.526414 2 C py 140 2.365536 5 C dxx
420 -2.301130 16 H s 315 -2.144548 10 C s
83 -2.120684 3 C dxy 155 -2.059388 6 C s
Vector 391 Occ=0.000000D+00 E= 4.293665D+00
MO Center= -1.1D+00, 1.7D+00, -5.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.567294 4 C s 126 -3.415573 5 C s
41 -2.856400 2 C py 369 -2.783684 12 C s
127 2.704088 5 C px 143 2.695214 5 C dyy
155 -2.533874 6 C s 297 -2.478328 9 C dxy
184 2.463035 7 C s 122 2.381358 5 C s
Vector 392 Occ=0.000000D+00 E= 4.323188D+00
MO Center= -1.3D+00, 1.2D+00, -6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.665332 4 C s 155 4.604795 6 C s
369 -4.095110 12 C s 283 -3.608511 9 C px
311 -3.505849 10 C s 69 -3.354970 3 C px
312 -3.168642 10 C px 98 -3.087773 4 C px
340 3.010718 11 C s 122 2.766787 5 C s
Vector 393 Occ=0.000000D+00 E= 4.355993D+00
MO Center= -4.0D-01, 7.8D-01, -3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.558136 6 C s 369 -6.263396 12 C s
128 -4.680267 5 C py 157 -4.549327 6 C py
315 -3.941379 10 C s 83 -3.650044 3 C dxy
98 3.568871 4 C px 209 -3.540642 8 Br s
297 3.432380 9 C dxy 156 -3.374890 6 C px
Vector 394 Occ=0.000000D+00 E= 4.373403D+00
MO Center= -1.1D+00, 1.1D+00, -5.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.460513 2 C py 126 -6.112655 5 C s
69 5.516975 3 C px 98 5.195313 4 C px
128 -5.067301 5 C py 369 4.424316 12 C s
39 4.054704 2 C s 386 3.132389 12 C dyy
68 -3.016080 3 C s 172 -3.025864 6 C dyy
Vector 395 Occ=0.000000D+00 E= 4.388659D+00
MO Center= -7.8D-01, -5.4D-01, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 8.145880 6 C px 370 7.579303 12 C px
342 7.114334 11 C py 186 -6.997500 7 C py
312 -5.899702 10 C px 39 5.836774 2 C s
340 -5.658655 11 C s 283 -5.452318 9 C px
311 3.902420 10 C s 172 3.286117 6 C dyy
Vector 396 Occ=0.000000D+00 E= 4.409916D+00
MO Center= -2.0D+00, -3.3D-01, -9.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 8.327901 12 C px 156 8.161840 6 C px
342 5.868668 11 C py 155 -5.486287 6 C s
126 4.739698 5 C s 186 -4.487071 7 C py
371 4.454295 12 C py 312 -4.046379 10 C px
157 -3.988392 6 C py 283 -3.293693 9 C px
Vector 397 Occ=0.000000D+00 E= 4.420593D+00
MO Center= -2.4D-01, 4.3D-01, -3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 9.403051 12 C px 156 8.978170 6 C px
41 -6.306309 2 C py 128 6.077191 5 C py
218 5.091365 8 Br py 98 -4.292435 4 C px
198 4.232161 7 C dxx 186 -4.124608 7 C py
217 -3.732839 8 Br px 70 -3.221155 3 C py
Vector 398 Occ=0.000000D+00 E= 4.448319D+00
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 39.656875 8 Br pz 216 21.226971 8 Br pz
255 -14.235576 8 Br fxxz 260 -14.273556 8 Br fyyz
262 -14.287417 8 Br fzzz 265 -10.026325 8 Br fxxz
270 -9.990781 8 Br fyyz 272 -9.973313 8 Br fzzz
222 -9.243696 8 Br pz 225 4.004327 8 Br pz
Vector 399 Occ=0.000000D+00 E= 4.451241D+00
MO Center= -3.5D-01, 5.8D-01, -3.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.512389 7 C s 218 5.976814 8 Br py
420 4.764829 16 H s 140 -4.718214 5 C dxx
39 -4.286907 2 C s 217 4.159394 8 Br px
450 -4.124278 19 H s 410 -4.100189 15 H s
354 3.926711 11 C dxx 180 -3.694204 7 C s
Vector 400 Occ=0.000000D+00 E= 4.583444D+00
MO Center= 1.7D-01, -4.7D-01, -2.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 22.620504 8 Br py 215 12.160787 8 Br py
259 -8.039509 8 Br fyyy 254 -7.994931 8 Br fxxy
261 -7.988816 8 Br fyzz 271 -6.142083 8 Br fyzz
269 -6.042402 8 Br fyyy 264 -5.950765 8 Br fxxy
340 5.886284 11 C s 384 5.518826 12 C dxy
Vector 401 Occ=0.000000D+00 E= 4.597777D+00
MO Center= 1.1D+00, -7.3D-01, 1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 32.807830 8 Br py 215 17.649859 8 Br py
259 -11.638585 8 Br fyyy 261 -11.617824 8 Br fyzz
254 -11.525592 8 Br fxxy 271 -8.890275 8 Br fyzz
269 -8.817339 8 Br fyyy 264 -8.637002 8 Br fxxy
221 -7.984637 8 Br py 184 5.707356 7 C s
Vector 402 Occ=0.000000D+00 E= 4.631543D+00
MO Center= -6.0D-01, 6.5D-01, -4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.167749 8 Br py 126 6.740928 5 C s
215 6.530190 8 Br py 97 -6.097144 4 C s
170 5.245231 6 C dxy 39 -5.046163 2 C s
384 4.946928 12 C dxy 259 -4.400197 8 Br fyyy
254 -4.365428 8 Br fxxy 369 4.318680 12 C s
Vector 403 Occ=0.000000D+00 E= 4.639475D+00
MO Center= -7.2D-01, 1.9D-01, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 9.008427 8 Br py 39 6.333831 2 C s
169 -5.603163 6 C dxx 151 -5.348399 6 C s
155 5.340837 6 C s 383 5.321173 12 C dxx
56 -5.140928 2 C dyy 365 5.065328 12 C s
126 -5.008117 5 C s 215 4.850275 8 Br py
Vector 404 Occ=0.000000D+00 E= 4.705351D+00
MO Center= -5.8D-01, 1.0D+00, -3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.668910 6 C s 68 -6.139387 3 C s
384 -5.814183 12 C dxy 97 5.325125 4 C s
56 -5.253761 2 C dyy 170 -5.251146 6 C dxy
83 5.031621 3 C dxy 151 -5.034413 6 C s
143 4.579192 5 C dyy 383 4.568817 12 C dxx
Vector 405 Occ=0.000000D+00 E= 4.736586D+00
MO Center= -8.3D-01, 3.7D-01, -5.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.709615 5 C s 170 3.580683 6 C dxy
68 3.382593 3 C s 209 -3.035108 8 Br s
218 2.755550 8 Br py 64 -2.375447 3 C s
56 2.352804 2 C dyy 143 -2.281849 5 C dyy
39 -2.151220 2 C s 210 -2.158359 8 Br s
Vector 406 Occ=0.000000D+00 E= 4.804007D+00
MO Center= 2.3D-01, -9.2D-01, -2.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.690582 8 Br px 210 -10.415688 8 Br s
214 9.558689 8 Br px 282 8.885498 9 C s
369 -7.349018 12 C s 189 6.861728 7 C px
253 -6.608591 8 Br fxxx 258 -6.380922 8 Br fxzz
209 -5.994034 8 Br s 256 -6.009546 8 Br fxyy
Vector 407 Occ=0.000000D+00 E= 4.874031D+00
MO Center= -1.2D-01, 5.7D-01, -2.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.528950 8 Br px 214 9.441148 8 Br px
210 -8.183171 8 Br s 253 -6.411566 8 Br fxxx
258 -6.138375 8 Br fxzz 256 -6.088417 8 Br fxyy
268 -4.938497 8 Br fxzz 189 4.835151 7 C px
209 -4.787359 8 Br s 266 -4.645182 8 Br fxyy
Vector 408 Occ=0.000000D+00 E= 4.924912D+00
MO Center= -4.4D-01, -7.0D-02, -3.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.771022 8 Br px 210 -3.746442 8 Br s
209 -2.682580 8 Br s 214 2.536669 8 Br px
155 2.474003 6 C s 189 2.436927 7 C px
371 -2.023577 12 C py 253 -2.004033 8 Br fxxx
184 -1.944252 7 C s 157 1.841562 6 C py
Vector 409 Occ=0.000000D+00 E= 5.025619D+00
MO Center= 1.5D+00, -1.2D+00, 2.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.624650 8 Br px 214 23.718061 8 Br px
258 -14.702086 8 Br fxzz 256 -14.611361 8 Br fxyy
253 -14.326169 8 Br fxxx 209 13.242202 8 Br s
266 -12.665217 8 Br fxyy 268 -12.660002 8 Br fxzz
263 -11.935149 8 Br fxxx 220 -11.218066 8 Br px
Vector 410 Occ=0.000000D+00 E= 5.034573D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.591358 1 O pz 46 -1.290207 2 C pz
5 -1.269582 1 O pz 217 -1.233531 8 Br px
13 -1.148631 1 O pz 376 1.106110 12 C pz
17 0.672820 1 O pz 214 -0.670756 8 Br px
75 0.601846 3 C pz 256 0.412349 8 Br fxyy
Vector 411 Occ=0.000000D+00 E= 5.115777D+00
MO Center= -7.7D-01, 1.9D+00, -4.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.922093 8 Br px 214 4.299961 8 Br px
256 -2.758476 8 Br fxyy 189 2.707117 7 C px
258 -2.597838 8 Br fxzz 253 -2.538836 8 Br fxxx
155 2.315031 6 C s 210 -2.312053 8 Br s
268 -2.322522 8 Br fxzz 112 2.172159 4 C dxy
Vector 412 Occ=0.000000D+00 E= 5.140436D+00
MO Center= -8.0D-01, -5.8D-01, -5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.240200 8 Br px 209 9.687420 8 Br s
214 9.404162 8 Br px 258 -5.747131 8 Br fxzz
256 -5.674012 8 Br fxyy 253 -5.453868 8 Br fxxx
266 -5.278507 8 Br fxyy 268 -5.158564 8 Br fxzz
263 -5.132730 8 Br fxxx 220 -4.547445 8 Br px
Vector 413 Occ=0.000000D+00 E= 5.216088D+00
MO Center= 3.2D-02, 1.7D+00, -1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
410 -3.931918 15 H s 140 -3.810916 5 C dxx
112 3.755781 4 C dxy 114 3.669364 4 C dyy
83 2.925802 3 C dxy 122 -2.785210 5 C s
93 2.637371 4 C s 420 2.488969 16 H s
157 2.452771 6 C py 369 -2.460021 12 C s
Vector 414 Occ=0.000000D+00 E= 5.226297D+00
MO Center= -1.0D+00, -2.6D-01, -6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 3.308804 10 C dyy 297 3.242224 9 C dxy
354 -3.254088 11 C dxx 430 2.849946 17 H s
307 2.729697 10 C s 217 2.556718 8 Br px
140 2.355823 5 C dxx 450 2.363578 19 H s
440 -2.340855 18 H s 39 2.060145 2 C s
Vector 415 Occ=0.000000D+00 E= 5.229057D+00
MO Center= -7.8D-01, -7.0D-01, -5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.137972 8 Br px 209 6.620971 8 Br s
214 6.081816 8 Br px 440 -3.827683 18 H s
184 3.750270 7 C s 326 3.663494 10 C dxy
256 -3.599494 8 Br fxyy 258 -3.561853 8 Br fxzz
253 -3.324583 8 Br fxxx 266 -3.288764 8 Br fxyy
Vector 416 Occ=0.000000D+00 E= 5.316914D+00
MO Center= -8.3D-01, 3.2D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 -4.905134 12 C s 155 4.489164 6 C s
169 -4.186294 6 C dxx 383 4.141739 12 C dxx
152 3.100001 6 C px 366 3.048754 12 C px
54 -3.007453 2 C dxy 172 2.929987 6 C dyy
141 -2.881074 5 C dxy 199 2.890302 7 C dxy
Vector 417 Occ=0.000000D+00 E= 5.370158D+00
MO Center= -8.4D-01, 2.2D-01, -5.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.081815 6 C dxy 384 6.980963 12 C dxy
39 -4.982589 2 C s 126 4.330768 5 C s
184 -4.330445 7 C s 340 3.824986 11 C s
68 3.235485 3 C s 97 -3.069152 4 C s
182 2.732603 7 C py 157 -2.706157 6 C py
Vector 418 Occ=0.000000D+00 E= 5.781846D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 5.335191 12 C py 369 4.695697 12 C s
39 -4.596990 2 C s 40 -4.515360 2 C px
340 4.360613 11 C s 68 3.813009 3 C s
384 3.373498 12 C dxy 155 -3.082168 6 C s
157 -2.954322 6 C py 170 2.616107 6 C dxy
Vector 419 Occ=0.000000D+00 E= 6.218265D+00
MO Center= -3.4D+00, 1.5D+00, -1.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 4.147389 12 C px 155 -4.026121 6 C s
68 3.722694 3 C s 384 2.993513 12 C dxy
83 -2.911553 3 C dxy 56 2.698931 2 C dyy
156 2.570069 6 C px 369 2.582076 12 C s
41 -2.529022 2 C py 97 -2.250776 4 C s
Vector 420 Occ=0.000000D+00 E= 6.884332D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.987215 1 O dyz 28 -1.215060 1 O dyz
57 0.542195 2 C dyz 84 0.288206 3 C dxz
398 0.259287 13 H pz 13 -0.251873 1 O pz
387 0.249836 12 C dyz 55 -0.209958 2 C dxz
86 0.158082 3 C dyz 385 -0.154241 12 C dxz
Vector 421 Occ=0.000000D+00 E= 6.949572D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.000151 1 O dxz 26 -1.340151 1 O dxz
55 -0.781776 2 C dxz 13 -0.322866 1 O pz
385 0.310502 12 C dxz 387 0.298780 12 C dyz
86 -0.293812 3 C dyz 84 0.193806 3 C dxz
358 0.194216 11 C dyz 57 -0.176668 2 C dyz
Vector 422 Occ=0.000000D+00 E= 7.281712D+00
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.878017 1 O s 369 -3.283741 12 C s
54 2.775992 2 C dxy 12 2.354810 1 O py
390 -2.047264 13 H s 340 1.936637 11 C s
35 -1.861998 2 C s 386 1.840708 12 C dyy
365 1.645909 12 C s 155 1.518602 6 C s
Vector 423 Occ=0.000000D+00 E= 7.404909D+00
MO Center= -3.6D+00, 1.4D+00, -1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.677184 1 O s 68 -4.527586 3 C s
155 4.032013 6 C s 40 3.848190 2 C px
369 -3.135459 12 C s 35 -2.725650 2 C s
39 2.439096 2 C s 64 2.363776 3 C s
97 2.363227 4 C s 370 -2.330908 12 C px
Vector 424 Occ=0.000000D+00 E= 7.510831D+00
MO Center= -3.7D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.366134 3 C s 11 -2.530425 1 O px
40 -2.384674 2 C px 41 -2.232360 2 C py
390 -1.942173 13 H s 370 1.887447 12 C px
44 -1.866023 2 C px 53 1.792079 2 C dxx
14 -1.561667 1 O s 155 -1.546985 6 C s
Vector 425 Occ=0.000000D+00 E= 8.568085D+00
MO Center= -8.3D-01, 6.8D-02, -5.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.712892 8 Br s 151 2.634247 6 C s
278 2.626154 9 C s 365 2.612299 12 C s
336 2.536967 11 C s 307 2.358340 10 C s
64 2.243756 3 C s 122 2.175127 5 C s
180 1.961260 7 C s 184 1.952065 7 C s
Vector 426 Occ=0.000000D+00 E= 8.623961D+00
MO Center= -8.4D-01, 5.8D-01, -5.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.429294 3 C s 93 3.125782 4 C s
278 -3.036732 9 C s 307 -2.755407 10 C s
39 2.509924 2 C s 122 2.301323 5 C s
97 2.262824 4 C s 336 -1.998231 11 C s
68 1.968080 3 C s 184 -1.972026 7 C s
Vector 427 Occ=0.000000D+00 E= 8.676137D+00
MO Center= -8.2D-01, 2.7D-01, -5.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.121834 2 C s 184 -2.936392 7 C s
151 -2.875051 6 C s 180 -2.789244 7 C s
35 2.640354 2 C s 336 2.592484 11 C s
122 -2.547017 5 C s 365 2.181497 12 C s
340 2.039448 11 C s 189 -1.812066 7 C px
Vector 428 Occ=0.000000D+00 E= 8.733038D+00
MO Center= -8.3D-01, 2.8D-01, -5.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.016573 12 C s 151 3.717811 6 C s
369 2.501644 12 C s 93 -2.479905 4 C s
278 -2.377078 9 C s 307 -2.292957 10 C s
155 2.126317 6 C s 64 -1.978490 3 C s
311 -1.833769 10 C s 97 -1.793437 4 C s
Vector 429 Occ=0.000000D+00 E= 8.750331D+00
MO Center= -8.5D-01, 3.4D-01, -5.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.868063 2 C s 122 -2.847361 5 C s
180 2.780855 7 C s 336 -2.696466 11 C s
39 2.221654 2 C s 184 2.034763 7 C s
64 1.966534 3 C s 97 -1.945027 4 C s
278 1.943305 9 C s 311 -1.886833 10 C s
Vector 430 Occ=0.000000D+00 E= 8.910110D+00
MO Center= -8.6D-01, 4.4D-01, -5.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.279216 2 C s 126 3.912167 5 C s
184 -3.814860 7 C s 340 -3.770864 11 C s
68 -2.885014 3 C s 282 2.709274 9 C s
122 2.684195 5 C s 336 -2.554142 11 C s
35 2.427336 2 C s 180 -2.120250 7 C s
Vector 431 Occ=0.000000D+00 E= 8.925069D+00
MO Center= -8.4D-01, 2.4D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.588644 10 C s 369 -5.346542 12 C s
155 5.157278 6 C s 101 4.004503 4 C s
311 3.903491 10 C s 130 3.678027 5 C s
97 -3.631223 4 C s 282 -3.579004 9 C s
68 3.166994 3 C s 72 -2.728360 3 C s
Vector 432 Occ=0.000000D+00 E= 8.967006D+00
MO Center= -8.4D-01, 1.9D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.263398 7 C s 39 4.653325 2 C s
340 4.201045 11 C s 126 3.883542 5 C s
68 -3.367472 3 C s 155 -3.332600 6 C s
282 -3.288210 9 C s 369 -2.985815 12 C s
336 2.272302 11 C s 122 2.044256 5 C s
Vector 433 Occ=0.000000D+00 E= 8.998201D+00
MO Center= -8.0D-01, 3.2D-01, -5.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -5.233381 10 C s 97 -5.118394 4 C s
282 4.927029 9 C s 68 4.767375 3 C s
340 3.081418 11 C s 184 -3.031471 7 C s
126 2.900568 5 C s 39 -2.719574 2 C s
93 -2.399117 4 C s 307 -2.328517 10 C s
Vector 434 Occ=0.000000D+00 E= 9.110451D+00
MO Center= -7.8D-01, 3.7D-01, -4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.997305 6 C s 369 -8.708725 12 C s
184 -6.455356 7 C s 39 6.291552 2 C s
126 -6.267549 5 C s 68 -5.764334 3 C s
340 5.779566 11 C s 97 5.560893 4 C s
311 -5.202270 10 C s 282 5.048356 9 C s
Vector 435 Occ=0.000000D+00 E= 1.018838D+01
MO Center= 2.3D+00, -8.9D-01, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 49.430607 8 Br s 206 38.813076 8 Br s
209 33.609987 8 Br s 208 -20.114036 8 Br s
241 -18.043291 8 Br dxx 244 -17.194376 8 Br dyy
246 -17.107696 8 Br dzz 238 -13.463955 8 Br dyy
240 -13.500119 8 Br dzz 235 -13.004630 8 Br dxx
Vector 436 Occ=0.000000D+00 E= 1.781785D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.578258 1 O s 10 7.059298 1 O s
18 -3.331606 1 O dxx 23 -3.330178 1 O dzz
21 -3.307670 1 O dyy 39 2.990949 2 C s
14 -2.906725 1 O s 27 -2.845470 1 O dyy
24 -2.827720 1 O dxx 29 -2.835482 1 O dzz
Vector 437 Occ=0.000000D+00 E= 3.454002D+01
MO Center= -8.6D-01, 1.7D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.203769 7 C s 311 2.900059 10 C s
39 2.672377 2 C s 336 2.598172 11 C s
278 2.414770 9 C s 122 2.268460 5 C s
64 2.165703 3 C s 307 2.023926 10 C s
369 2.029924 12 C s 97 1.948610 4 C s
Vector 438 Occ=0.000000D+00 E= 3.528722D+01
MO Center= -8.0D-01, 5.0D-01, -4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.715349 4 C s 93 3.353377 4 C s
307 -3.061585 10 C s 311 -3.036986 10 C s
64 2.989281 3 C s 278 -2.869738 9 C s
89 -2.450834 4 C s 303 2.176701 10 C s
68 2.027922 3 C s 122 2.033296 5 C s
Vector 439 Occ=0.000000D+00 E= 3.584624D+01
MO Center= -1.1D+00, 2.0D-01, -6.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 6.423699 12 C s 282 5.449426 9 C s
39 -5.151397 2 C s 340 -4.280742 11 C s
97 3.953687 4 C s 315 3.954297 10 C s
278 2.900248 9 C s 130 -2.605446 5 C s
101 -2.579150 4 C s 155 -2.475050 6 C s
Vector 440 Occ=0.000000D+00 E= 3.587809D+01
MO Center= -5.5D-01, 8.1D-01, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.683004 5 C s 155 5.599864 6 C s
68 5.421481 3 C s 184 -5.052158 7 C s
311 3.577924 10 C s 39 -3.378510 2 C s
122 -3.045807 5 C s 315 -2.985171 10 C s
101 2.969821 4 C s 118 2.733541 5 C s
Vector 441 Occ=0.000000D+00 E= 3.596446D+01
MO Center= -9.1D-01, 3.0D-01, -5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 4.691832 9 C s 68 4.642837 3 C s
311 -4.513902 10 C s 97 -3.822843 4 C s
64 3.142665 3 C s 307 -2.884609 10 C s
278 2.856171 9 C s 93 -2.531728 4 C s
60 -2.494568 3 C s 274 -2.300156 9 C s
Vector 442 Occ=0.000000D+00 E= 3.618024D+01
MO Center= -1.2D+00, -2.9D-02, -6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.210146 11 C s 97 3.888845 4 C s
126 -3.898611 5 C s 336 3.880102 11 C s
315 3.858165 10 C s 311 -3.838421 10 C s
332 -2.902261 11 C s 101 -2.569508 4 C s
122 -2.543316 5 C s 184 2.462810 7 C s
Vector 443 Occ=0.000000D+00 E= 3.628345D+01
MO Center= -1.0D+00, 5.4D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.624879 7 C s 39 4.373472 2 C s
151 -4.010687 6 C s 35 3.731995 2 C s
365 3.319925 12 C s 282 2.988497 9 C s
31 -2.647967 2 C s 147 2.413807 6 C s
315 2.302712 10 C s 361 -2.137296 12 C s
Vector 444 Occ=0.000000D+00 E= 3.647791D+01
MO Center= -7.7D-01, 2.6D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.461119 12 C s 151 4.341661 6 C s
147 -2.738704 6 C s 361 -2.736800 12 C s
369 2.424519 12 C s 278 -2.268635 9 C s
169 -2.176724 6 C dxx 93 -2.060099 4 C s
155 2.041420 6 C s 383 -1.980894 12 C dxx
Vector 445 Occ=0.000000D+00 E= 3.665961D+01
MO Center= -1.7D-01, -1.3D-01, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.808133 7 C s 371 3.770414 12 C py
157 -3.666041 6 C py 198 -3.511446 7 C dxx
176 -3.445012 7 C s 122 -3.402986 5 C s
184 3.245572 7 C s 170 2.989443 6 C dxy
336 -2.777998 11 C s 35 2.629362 2 C s
Vector 446 Occ=0.000000D+00 E= 3.708453D+01
MO Center= -9.4D-01, 4.8D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.482075 2 C s 184 -5.332199 7 C s
369 -4.981054 12 C s 155 4.893793 6 C s
340 4.403375 11 C s 126 -3.681007 5 C s
282 3.427203 9 C s 35 3.310009 2 C s
68 -3.318384 3 C s 311 -3.280581 10 C s
Vector 447 Occ=0.000000D+00 E= 6.777640D+01
MO Center= -3.6D+00, 1.4D+00, -1.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.264657 1 O s 6 5.239662 1 O s
2 -4.393634 1 O s 39 3.347691 2 C s
14 -3.181896 1 O s 1 2.724622 1 O s
24 -2.654726 1 O dxx 27 -2.646750 1 O dyy
68 -2.655060 3 C s 29 -2.625042 1 O dzz
Vector 448 Occ=0.000000D+00 E= 7.821926D+01
MO Center= 2.5D+00, -9.2D-01, 5.7D-02, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 27.036374 8 Br s 229 -16.000800 8 Br dxx
232 -15.994993 8 Br dyy 234 -15.994741 8 Br dzz
205 15.446869 8 Br s 208 13.258472 8 Br s
207 5.781412 8 Br s 238 -4.162638 8 Br dyy
240 -4.164193 8 Br dzz 235 -4.125807 8 Br dxx
center of mass
--------------
x = 0.28907312 y = -0.08578526 z = -0.03726238
moments of inertia (a.u.)
------------------
1868.619968596192 1098.206917591161 -112.957034152220
1098.206917591161 3433.293017200019 28.959128400963
-112.957034152220 28.959128400963 5294.401444634001
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -55.000000 -55.000000 110.000000
1 1 0 0 -1.179652 -0.687264 -0.687264 0.194876
1 0 1 0 0.892881 -1.058961 -1.058961 3.010802
1 0 0 1 -0.031049 2.540488 2.540488 -5.112024
2 2 0 0 -56.222075 -868.352246 -868.352246 1680.482417
2 1 1 0 -4.825374 257.921699 257.921699 -520.668773
2 1 0 1 0.293292 -27.569286 -27.569286 55.431864
2 0 2 0 -46.590183 -530.733332 -530.733332 1014.876481
2 0 1 1 -0.106997 6.567885 6.567885 -13.242766
2 0 0 2 -64.965144 -33.525881 -33.525881 2.086619
Task times cpu: 1520.7s wall: 1521.7s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-Br1C10H7O1-91701.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 55 is plotted
max element 0.17696102957357202
Task times cpu: 0.9s wall: 0.9s
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-Br1C10H7O1-91701.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 56 is plotted
max element 0.19639605437914451
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.51e+04 1.51e+04 1.71e+08 5.00e+05 8.63e+06 0 0 1.36e+06
number of processes/call 1.05e+00 1.46e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 7.37e+11 7.00e+09 4.68e+10 0.00e+00 0.00e+00 1.09e+07
bytes remote: 4.09e+11 1.87e+09 1.94e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 22888008 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 191136 50513912
maximum total K-bytes 192 50514
maximum total M-bytes 1 51
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 146937.7s wall: 147038.3s
# MYMACHINENAME: Eric Bylaska - we25447.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.