Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=63042 datafilename=mo_orbital_tifany-162974.out00-718488-2022-7-18-13:40:42
argument 1 = /people/bylaska/Work/SNWC/tifany-162974-perm/tifany-162974.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-162974-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-162974-perm
######################### START NWCHEM INPUT DECK - NWJOB 783005 ########################
#
# queue_nwchem_JobId: 62d3a080f8d8ec47388f044b
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-162974.nw
#nwchem_output tifany-162974.out00
#nwchem_done tifany-162974.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-162974-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 162974 ########################
#
# NWChemJobId: 62d172dbe79d7a30e2a29afc
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Jul 15 06:59:43 2022
# - adding tag homolumoresubmitjob:63042:homolumoresubmitjob osmiles:O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 162974
# - mformula = C7H7N3O8
# - name = /srv/arrows/Projects/Work/homolumo-63042.xyz theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-2} basisHZ{default} property{mo_coefficients}
# - smiles = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O
# - csmiles = O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O
# - InChI = InChI=1S/C7H7N3O8/c1-7(12)4(9(15)16)2-3(8(13)14)5(11)6(7)10(17)18/h2,5,11-12H,1H3/t5-,7+/m1/s1
# - InChIKey = YOPIZUJRUYITCE-VDTYLAMSSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = -2
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H
#
# O
# \ H
# \
# \ __
# | | \ ___/ O
# | | H _____ O /\/
# | | /\_\_
# | / \_
# N \ / / \__ | |
# \ | / H | |
# _/ __ \ / / | |
# / _/ \_ | / /
# / / \__ \ |/
# O / \__ __/ N
# \_ __/ /\__ __ \_
# \__ _/ \_ _/ \_ \
# \_ __/ \__ _/ \ \
# \_/ \_./ \ O
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# |_ _________ O
# _/ \__ __/\\
# _/ \_ _/ |_ \
# __/ \__ __/ \\ |
# H \._/ | \ \
# | \_/ \
# | /
# | H H
# |
# |
# |
#
#
# _/ N
# _/ _/ \_
# / _/ \_ \_
# / \_ \
# O \ O
#
#
#
#
#
title "swnc: cb theory=dft xc=pbe0 formula=C7H7N3O8 charge=-2 mult=1"
#
#vtag= homolumoresubmitjob:63042:homolumoresubmitjob osmiles:O=N(=O)[C]1C=C(N(=O)=O)[C@]([C]([C@@H]1O)N(=O)=O)(C)O:osmiles
echo
start dft-pbe0-162974
memory 1900 mb
charge -2
geometry units angstroms print xyz noautosym noautoz
C 0.069174 -0.341925 2.518121
C -0.695587 0.060405 1.233809
O -1.999561 0.514416 1.580029
C -0.792967 -1.155745 0.337830
N -1.593455 -2.251685 0.710186
O -1.740807 -3.202739 -0.083994
O -2.138381 -2.260955 1.819640
C 0.016253 -1.334430 -0.755199
C 0.849231 -0.348912 -1.251022
N 1.638358 -0.622788 -2.347662
O 2.219506 0.339956 -2.914506
O 1.773464 -1.787524 -2.778986
C 0.771246 1.066869 -0.786085
H 1.777096 1.485839 -0.678464
O 0.100667 1.854997 -1.801520
C 0.074731 1.170379 0.523600
N 0.171537 2.346720 1.147853
O -0.511269 2.553608 2.229406
O 0.902303 3.278403 0.711846
H 1.039464 -0.770822 2.253297
H -0.515554 -1.076382 3.071396
H 0.222424 0.548159 3.128496
H -1.784927 1.395680 1.955896
H 0.003534 -2.294820 -1.249696
H 0.704481 1.789383 -2.550656
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
N library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc pbe0
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 2.096000 1.576000 1.635000 2.126000 1.576000 1.576000 1.635000 1.635000 2.126000 1.576000 1.576000 2.096000 1.172000 1.576000 2.096000 2.126000 1.576000 1.576000 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-pbe0-162974.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
68
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-162974.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
69
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 162974 ########################
# queue_name: nwchem :queue_name
# label:tifany-162974.nw curdir=raspberry:/Projects/ForTifany/tifany-162974 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-162974:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 783005 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = node270.local
program = /scratch/nwchem
date = Sun Jul 17 23:32:13 2022
compiled = Thu_Jul_14_23:58:04_2022
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-4026-g569e87ce0e
ga revision = 5.8.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-162974-perm/tifany-162974.nw
prefix = dft-pbe0-162974.
data base = /people/bylaska/Work/SNWC/tifany-162974-perm/dft-pbe0-162974.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-162974-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-162974-perm
NWChem Input Module
-------------------
swnc: cb theory=dft xc=pbe0 formula=C7H7N3O8 charge=-2 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.11722281 -0.35986461 2.49181837
2 C 6.0000 -0.64753819 0.04246539 1.20750637
3 O 8.0000 -1.95151219 0.49647639 1.55372637
4 C 6.0000 -0.74491819 -1.17368461 0.31152737
5 N 7.0000 -1.54540619 -2.26962461 0.68388337
6 O 8.0000 -1.69275819 -3.22067861 -0.11029663
7 O 8.0000 -2.09033219 -2.27889461 1.79333737
8 C 6.0000 0.06430181 -1.35236961 -0.78150163
9 C 6.0000 0.89727981 -0.36685161 -1.27732463
10 N 7.0000 1.68640681 -0.64072761 -2.37396463
11 O 8.0000 2.26755481 0.32201639 -2.94080863
12 O 8.0000 1.82151281 -1.80546361 -2.80528863
13 C 6.0000 0.81929481 1.04892939 -0.81238763
14 H 1.0000 1.82514481 1.46789939 -0.70476663
15 O 8.0000 0.14871581 1.83705739 -1.82782263
16 C 6.0000 0.12277981 1.15243939 0.49729737
17 N 7.0000 0.21958581 2.32878039 1.12155037
18 O 8.0000 -0.46322019 2.53566839 2.20310337
19 O 8.0000 0.95035181 3.26046339 0.68554337
20 H 1.0000 1.08751281 -0.78876161 2.22699437
21 H 1.0000 -0.46750519 -1.09432161 3.04509337
22 H 1.0000 0.27047281 0.53021939 3.10219337
23 H 1.0000 -1.73687819 1.37774039 1.92959337
24 H 1.0000 0.05158281 -2.31275961 -1.27599863
25 H 1.0000 0.75252981 1.77144339 -2.57695863
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1453.1527833413
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
25
geometry
C 0.11722281 -0.35986461 2.49181837
C -0.64753819 0.04246539 1.20750637
O -1.95151219 0.49647639 1.55372637
C -0.74491819 -1.17368461 0.31152737
N -1.54540619 -2.26962461 0.68388337
O -1.69275819 -3.22067861 -0.11029663
O -2.09033219 -2.27889461 1.79333737
C 0.06430181 -1.35236961 -0.78150163
C 0.89727981 -0.36685161 -1.27732463
N 1.68640681 -0.64072761 -2.37396463
O 2.26755481 0.32201639 -2.94080863
O 1.82151281 -1.80546361 -2.80528863
C 0.81929481 1.04892939 -0.81238763
H 1.82514481 1.46789939 -0.70476663
O 0.14871581 1.83705739 -1.82782263
C 0.12277981 1.15243939 0.49729737
N 0.21958581 2.32878039 1.12155037
O -0.46322019 2.53566839 2.20310337
O 0.95035181 3.26046339 0.68554337
H 1.08751281 -0.78876161 2.22699437
H -0.46750519 -1.09432161 3.04509337
H 0.27047281 0.53021939 3.10219337
H -1.73687819 1.37774039 1.92959337
H 0.05158281 -2.31275961 -1.27599863
H 0.75252981 1.77144339 -2.57695863
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.92522 | 1.54796
3 O | 2 C | 2.69002 | 1.42350
4 C | 2 C | 2.86047 | 1.51370
5 N | 4 C | 2.65943 | 1.40731
6 O | 5 N | 2.35795 | 1.24777
7 O | 5 N | 2.33587 | 1.23609
8 C | 4 C | 2.59208 | 1.37167
9 C | 8 C | 2.61229 | 1.38237
10 N | 9 C | 2.60505 | 1.37853
11 O | 10 N | 2.37980 | 1.25933
12 O | 10 N | 2.36095 | 1.24936
13 C | 9 C | 2.81986 | 1.49221
14 H | 13 C | 2.06910 | 1.09492
15 O | 13 C | 2.73973 | 1.44980
16 C | 2 C | 2.88444 | 1.52638
16 C | 13 C | 2.80999 | 1.48698
17 N | 16 C | 2.52322 | 1.33523
18 O | 17 N | 2.44848 | 1.29568
19 O | 17 N | 2.38447 | 1.26181
20 H | 1 C | 2.06625 | 1.09341
21 H | 1 C | 2.05924 | 1.08970
22 H | 1 C | 2.05997 | 1.09009
23 H | 3 O | 1.85537 | 0.98182
24 H | 8 C | 2.04146 | 1.08030
25 H | 15 O | 1.82248 | 0.96442
------------------------------------------------------------------------------
number of included internuclear distances: 25
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 20 H | 109.84
2 C | 1 C | 21 H | 109.35
2 C | 1 C | 22 H | 108.77
20 H | 1 C | 21 H | 109.56
20 H | 1 C | 22 H | 109.34
21 H | 1 C | 22 H | 109.97
1 C | 2 C | 3 O | 109.49
1 C | 2 C | 4 C | 108.30
1 C | 2 C | 16 C | 109.01
3 O | 2 C | 4 C | 109.95
3 O | 2 C | 16 C | 110.09
4 C | 2 C | 16 C | 109.96
2 C | 3 O | 23 H | 100.32
2 C | 4 C | 5 N | 120.37
2 C | 4 C | 8 C | 122.57
5 N | 4 C | 8 C | 116.42
4 C | 5 N | 6 O | 119.49
4 C | 5 N | 7 O | 119.61
6 O | 5 N | 7 O | 120.90
4 C | 8 C | 9 C | 123.26
4 C | 8 C | 24 H | 118.27
9 C | 8 C | 24 H | 118.47
8 C | 9 C | 10 N | 119.25
8 C | 9 C | 13 C | 122.22
10 N | 9 C | 13 C | 117.79
9 C | 10 N | 11 O | 118.06
9 C | 10 N | 12 O | 121.45
11 O | 10 N | 12 O | 120.49
9 C | 13 C | 14 H | 110.22
9 C | 13 C | 15 O | 108.77
9 C | 13 C | 16 C | 111.40
14 H | 13 C | 15 O | 106.60
14 H | 13 C | 16 C | 108.49
15 O | 13 C | 16 C | 111.25
13 C | 15 O | 25 H | 102.56
2 C | 16 C | 13 C | 126.55
2 C | 16 C | 17 N | 117.37
13 C | 16 C | 17 N | 116.05
16 C | 17 N | 18 O | 119.52
16 C | 17 N | 19 O | 122.07
18 O | 17 N | 19 O | 118.41
------------------------------------------------------------------------------
number of included internuclear angles: 41
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (spherical)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=pbe0 formula=C7H7N3O8 charge=-2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.22151898 -0.68004551 4.70885394 2.096
2 -1.22366975 0.08024795 2.28185617 2.096
3 -3.68782331 0.93820433 2.93611711 1.576
4 -1.40769127 -2.21794231 0.58870137 1.635
5 -2.92039425 -4.28896861 1.29235218 2.126
6 -3.19884915 -6.08620007 -0.20843040 1.576
7 -3.95015507 -4.30648637 3.38891624 1.576
8 0.12151279 -2.55560800 -1.47682393 1.635
9 1.69561297 -0.69324903 -2.41379354 1.635
10 3.18684677 -1.21079962 -4.48614265 2.126
11 4.28505725 0.60852274 -5.55732249 1.576
12 3.44216009 -3.41183151 -5.30122682 1.576
13 1.54824269 1.98218912 -1.53519001 2.096
14 3.44902357 2.77392762 -1.33181581 1.172
15 0.28103212 3.47153509 -3.45408392 1.576
16 0.23202019 2.17779466 0.93975577 2.096
17 0.41495700 4.40075682 2.11942289 2.126
18 -0.87535924 4.79171845 4.16326170 1.576
19 1.79590451 6.16138240 1.29548913 1.576
20 2.05510121 -1.49054332 4.20840914 1.172
21 -0.88345671 -2.06796799 5.75439208 1.172
22 0.51111949 1.00196936 5.86229544 1.172
23 -3.28222386 2.60355182 3.64640274 1.172
24 0.09747737 -4.37048194 -2.41128777 1.172
25 1.42207513 3.34754261 -4.86974569 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 67, 0 ) 0
2 ( 11, 0 ) 0
3 ( 53, 0 ) 0
4 ( 6, 0 ) 0
5 ( 54, 0 ) 0
6 ( 63, 0 ) 0
7 ( 58, 0 ) 0
8 ( 29, 0 ) 0
9 ( 10, 0 ) 0
10 ( 56, 0 ) 0
11 ( 55, 0 ) 0
12 ( 64, 0 ) 0
13 ( 30, 0 ) 0
14 ( 29, 0 ) 0
15 ( 59, 0 ) 0
16 ( 15, 0 ) 0
17 ( 45, 0 ) 0
18 ( 53, 0 ) 0
19 ( 62, 0 ) 0
20 ( 33, 0 ) 0
21 ( 28, 0 ) 0
22 ( 24, 0 ) 0
23 ( 33, 0 ) 0
24 ( 53, 0 ) 0
25 ( 42, 0 ) 0
number of -cosmo- surface points = 1032
molecular surface = 227.490 angstrom**2
molecular volume = 134.011 angstrom**3
G(cav/disp) = 1.997 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 6.000 2.096
3 8.000 1.576
4 6.000 1.635
5 7.000 2.126
6 8.000 1.576
7 8.000 1.576
8 6.000 1.635
9 6.000 1.635
10 7.000 2.126
11 8.000 1.576
12 8.000 1.576
13 6.000 2.096
14 1.000 1.172
15 8.000 1.576
16 6.000 2.096
17 7.000 2.126
18 8.000 1.576
19 8.000 1.576
20 1.000 1.172
21 1.000 1.172
22 1.000 1.172
23 1.000 1.172
24 1.000 1.172
25 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 136
Alpha electrons : 68
Beta electrons : 68
Charge : -2
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 18.0 434
N 0.65 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.00000E-07
Largest S eigenvalue : 7.65557E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
9.00D-07 1.06D-06 1.40D-06 2.18D-06 5.81D-06 7.66D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1028.32874205
Renormalizing density from 134.00 to 136
Non-variational initial energy
------------------------------
Total energy = -1047.472036
1-e energy = -4365.135264
2-e energy = 1864.510444
HOMO = 0.173419
LUMO = 0.233924
Time after variat. SCF: 17.5
Time prior to 1st pass: 17.5
Grid integrated density: 135.995654745323
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241360
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1034.3870997725 -2.49D+03 2.76D+01 1.05D+01 34.3
Grid integrated density: 136.000146249952
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -1029.2000044978 5.19D+00 1.99D+00 4.96D+01 54.9
d= 0,ls=0.0,diis 3 -1033.6822783637 -4.48D+00 2.81D+01 9.10D+00 75.4
d= 0,ls=0.0,diis 4 -1035.8705806783 -2.19D+00 3.09D-02 8.71D-01 92.0
d= 0,ls=0.0,diis 5 -1035.9324157439 -6.18D-02 2.62D-03 4.34D-01 108.8
Resetting Diis
d= 0,ls=0.0,diis 6 -1035.9700331321 -3.76D-02 8.92D-04 8.21D-02 125.2
d= 0,ls=0.0,diis 7 -1035.9775586473 -7.53D-03 6.15D-04 1.19D-02 141.8
d= 0,ls=0.0,diis 8 -1035.9730973870 4.46D-03 3.38D-04 5.41D-02 158.7
d= 0,ls=0.0,diis 9 -1035.9787945711 -5.70D-03 5.65D-05 6.64D-04 175.6
d= 0,ls=0.0,diis 10 -1035.9788602659 -6.57D-05 1.54D-05 6.77D-05 192.7
d= 0,ls=0.0,diis 11 -1035.9788653279 -5.06D-06 6.82D-06 1.59D-05 209.5
d= 0,ls=0.0,diis 12 -1035.9788667823 -1.45D-06 1.97D-06 1.04D-06 226.7
d= 0,ls=0.0,diis 13 -1035.9788668750 -9.26D-08 7.26D-07 1.43D-07 243.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62237200
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -1036.2455889383 -2.67D-01 4.13D-03 1.83D-02 261.4
d= 0,ls=0.0,diis 2 -1036.2501088093 -4.52D-03 3.08D-04 1.78D-02 278.9
d= 0,ls=0.0,diis 3 -1036.2515318530 -1.42D-03 2.17D-04 4.06D-03 296.8
d= 0,ls=0.0,diis 4 -1036.2519008656 -3.69D-04 7.73D-05 7.81D-04 314.3
d= 0,ls=0.0,diis 5 -1036.2519813881 -8.05D-05 2.12D-05 7.83D-05 332.0
d= 0,ls=0.0,diis 6 -1036.2519887986 -7.41D-06 6.62D-06 1.46D-05 349.4
d= 0,ls=0.0,diis 7 -1036.2519900943 -1.30D-06 2.51D-06 1.92D-06 367.1
d= 0,ls=0.0,diis 8 -1036.2519902631 -1.69D-07 9.38D-07 3.88D-07 385.1
Total DFT energy = -1036.251990263072
One electron energy = -4381.850987023387
Coulomb energy = 1986.913942167738
Exchange-Corr. energy = -129.471618405296
Nuclear repulsion energy = 1453.152783341281
COSMO energy = 35.003889656593
Numeric. integr. density = 136.000058992463
Total iterative time = 367.6s
COSMO solvation results
-----------------------
gas phase energy = -1035.978866874972
sol phase energy = -1036.251990263072
(electrostatic) solvation energy = 0.273123388100 ( 171.39 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.922639D+01
MO Center= -2.1D+00, -2.3D+00, 1.8D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.551670 7 O s 164 0.469573 7 O s
122 -0.035424 5 N s 176 0.026513 7 O s
Vector 2 Occ=2.000000D+00 E=-1.922159D+01
MO Center= -1.7D+00, -3.2D+00, -1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.551676 6 O s 137 0.469580 6 O s
122 -0.034900 5 N s 149 0.025957 6 O s
Vector 3 Occ=2.000000D+00 E=-1.922100D+01
MO Center= 2.3D+00, 3.2D-01, -2.9D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.551677 11 O s 272 0.469579 11 O s
257 -0.026418 10 N s
Vector 4 Occ=2.000000D+00 E=-1.921827D+01
MO Center= 1.8D+00, -1.8D+00, -2.8D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551677 12 O s 299 0.469573 12 O s
257 -0.030405 10 N s 311 0.025377 12 O s
Vector 5 Occ=2.000000D+00 E=-1.920876D+01
MO Center= 1.5D-01, 1.8D+00, -1.8D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.551696 15 O s 363 0.469518 15 O s
Vector 6 Occ=2.000000D+00 E=-1.919875D+01
MO Center= -2.0D+00, 5.0D-01, 1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551694 3 O s 56 0.469477 3 O s
Vector 7 Occ=2.000000D+00 E=-1.918845D+01
MO Center= -4.6D-01, 2.5D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 0.551682 18 O s 444 0.469553 18 O s
429 -0.032121 17 N s
Vector 8 Occ=2.000000D+00 E=-1.918666D+01
MO Center= 9.5D-01, 3.3D+00, 6.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 0.551678 19 O s 471 0.469559 19 O s
429 -0.037687 17 N s
Vector 9 Occ=2.000000D+00 E=-1.461109D+01
MO Center= -1.5D+00, -2.3D+00, 6.8D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.557915 5 N s 110 0.465543 5 N s
Vector 10 Occ=2.000000D+00 E=-1.460259D+01
MO Center= 1.7D+00, -6.4D-01, -2.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.557912 10 N s 245 0.465543 10 N s
Vector 11 Occ=2.000000D+00 E=-1.456600D+01
MO Center= 2.2D-01, 2.3D+00, 1.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.557906 17 N s 417 0.465550 17 N s
Vector 12 Occ=2.000000D+00 E=-1.030830D+01
MO Center= -6.5D-01, 4.2D-02, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563567 2 C s 29 0.463064 2 C s
37 -0.034842 2 C s
Vector 13 Occ=2.000000D+00 E=-1.029186D+01
MO Center= 8.2D-01, 1.0D+00, -8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563473 13 C s 326 0.462999 13 C s
334 -0.028344 13 C s
Vector 14 Occ=2.000000D+00 E=-1.027264D+01
MO Center= -7.4D-01, -1.2D+00, 3.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.563143 4 C s 83 0.462919 4 C s
Vector 15 Occ=2.000000D+00 E=-1.026657D+01
MO Center= 9.0D-01, -3.7D-01, -1.3D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.562871 9 C s 218 0.462731 9 C s
Vector 16 Occ=2.000000D+00 E=-1.025783D+01
MO Center= 6.5D-02, -1.4D+00, -7.8D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.562678 8 C s 191 0.462625 8 C s
Vector 17 Occ=2.000000D+00 E=-1.025129D+01
MO Center= 1.2D-01, 1.2D+00, 5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 0.563311 16 C s 390 0.463077 16 C s
14 -0.025782 1 C s 37 0.025355 2 C s
Vector 18 Occ=2.000000D+00 E=-1.020340D+01
MO Center= 1.2D-01, -3.6D-01, 2.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563297 1 C s 2 0.463144 1 C s
14 -0.038066 1 C s
Vector 19 Occ=2.000000D+00 E=-1.250678D+00
MO Center= -1.7D+00, -2.5D+00, 7.9D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.401259 5 N s 122 0.280229 5 N s
168 0.271393 7 O s 141 0.250800 6 O s
172 0.207967 7 O s 145 0.195086 6 O s
118 0.155773 5 N s 110 -0.143422 5 N s
176 -0.124810 7 O s 149 -0.109025 6 O s
Vector 20 Occ=2.000000D+00 E=-1.238513D+00
MO Center= 1.8D+00, -6.9D-01, -2.6D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.400227 10 N s 303 0.261207 12 O s
276 0.256930 11 O s 257 0.231324 10 N s
307 0.206086 12 O s 280 0.198534 11 O s
253 0.163471 10 N s 245 -0.143300 10 N s
311 -0.107201 12 O s 284 -0.105018 11 O s
Vector 21 Occ=2.000000D+00 E=-1.197964D+00
MO Center= 2.5D-01, 2.6D+00, 1.2D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 0.395816 17 N s 475 0.267711 19 O s
448 0.239747 18 O s 429 0.226445 17 N s
479 0.216059 19 O s 452 0.194543 18 O s
425 0.172144 17 N s 417 -0.142167 17 N s
456 -0.097760 18 O s 483 -0.096942 19 O s
Vector 22 Occ=2.000000D+00 E=-1.069281D+00
MO Center= -1.7D+00, -2.0D+00, 8.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.337541 6 O s 168 -0.313778 7 O s
145 0.296658 6 O s 172 -0.277572 7 O s
60 -0.191882 3 O s 64 -0.182368 3 O s
117 -0.163236 5 N pz 137 -0.118606 6 O s
113 -0.110578 5 N pz 164 0.110213 7 O s
Vector 23 Occ=2.000000D+00 E=-1.064339D+00
MO Center= 1.0D+00, 5.5D-01, -2.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.360262 15 O s 371 0.309322 15 O s
303 -0.252501 12 O s 276 0.223756 11 O s
307 -0.220829 12 O s 280 0.199626 11 O s
330 0.135134 13 C s 251 0.133250 10 N py
363 -0.127122 15 O s 247 0.090099 10 N py
Vector 24 Occ=2.000000D+00 E=-1.059869D+00
MO Center= -1.5D+00, 1.3D-01, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.423636 3 O s 64 0.380354 3 O s
33 0.162340 2 C s 168 -0.162463 7 O s
56 -0.150113 3 O s 141 0.138875 6 O s
172 -0.138613 7 O s 145 0.119548 6 O s
475 -0.103220 19 O s 479 -0.094134 19 O s
Vector 25 Occ=2.000000D+00 E=-1.051323D+00
MO Center= 1.2D+00, 4.2D-01, -2.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.336884 15 O s 371 0.297890 15 O s
276 -0.284964 11 O s 280 -0.252911 11 O s
303 0.253313 12 O s 307 0.226585 12 O s
251 -0.145033 10 N py 363 -0.118763 15 O s
330 0.108863 13 C s 284 0.101407 11 O s
Vector 26 Occ=2.000000D+00 E=-1.013570D+00
MO Center= 5.1D-02, 2.5D+00, 1.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
448 0.367107 18 O s 452 0.338085 18 O s
475 -0.332040 19 O s 479 -0.302033 19 O s
60 -0.134937 3 O s 444 -0.129374 18 O s
424 0.128613 17 N pz 64 -0.120809 3 O s
422 -0.119508 17 N px 471 0.116781 19 O s
Vector 27 Occ=2.000000D+00 E=-9.075409D-01
MO Center= 4.5D-02, -6.1D-01, -4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.233454 8 C s 87 0.227639 4 C s
222 0.227228 9 C s 14 0.221274 1 C s
91 0.147083 4 C s 257 -0.134733 10 N s
226 0.130465 9 C s 394 0.115905 16 C s
60 -0.104853 3 O s 367 -0.104137 15 O s
Vector 28 Occ=2.000000D+00 E=-8.556788D-01
MO Center= 1.9D-01, -9.2D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -0.247659 9 C s 87 0.225772 4 C s
257 0.214533 10 N s 122 -0.201113 5 N s
253 -0.153355 10 N s 118 0.134241 5 N s
276 0.134376 11 O s 280 0.133766 11 O s
249 -0.132478 10 N s 303 0.125734 12 O s
Vector 29 Occ=2.000000D+00 E=-8.526199D-01
MO Center= 7.0D-02, 1.2D+00, 5.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.301504 16 C s 429 -0.231255 17 N s
448 -0.162614 18 O s 452 -0.161987 18 O s
475 -0.160459 19 O s 423 -0.158127 17 N py
398 0.156790 16 C s 479 -0.153803 19 O s
425 0.152840 17 N s 421 0.151255 17 N s
Vector 30 Occ=2.000000D+00 E=-7.642311D-01
MO Center= -3.2D-01, -1.7D-01, 1.6D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.296614 1 C s 33 0.233717 2 C s
14 0.229343 1 C s 429 0.203387 17 N s
37 0.174618 2 C s 122 0.172113 5 N s
41 -0.146819 2 C s 10 0.136849 1 C s
118 -0.122670 5 N s 60 -0.120479 3 O s
Vector 31 Occ=2.000000D+00 E=-7.471842D-01
MO Center= 3.0D-01, -7.3D-01, -6.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.236930 8 C s 249 -0.202993 10 N s
253 -0.195504 10 N s 118 -0.160234 5 N s
14 0.159055 1 C s 280 0.154683 11 O s
114 -0.151556 5 N s 122 0.151888 5 N s
276 0.149746 11 O s 199 0.131373 8 C s
Vector 32 Occ=2.000000D+00 E=-7.209493D-01
MO Center= 3.7D-01, 4.5D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.315987 13 C s 195 -0.215028 8 C s
334 0.192452 13 C s 199 -0.169451 8 C s
421 -0.146583 17 N s 425 -0.136108 17 N s
367 -0.127454 15 O s 452 0.126615 18 O s
448 0.121013 18 O s 326 -0.118795 13 C s
Vector 33 Occ=2.000000D+00 E=-6.646710D-01
MO Center= -2.3D-01, -2.5D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268637 1 C s 33 -0.219294 2 C s
10 0.160213 1 C s 14 -0.133360 1 C s
91 -0.131343 4 C s 37 -0.124981 2 C s
36 0.111048 2 C pz 2 -0.104287 1 C s
89 -0.102768 4 C py 199 0.101361 8 C s
Vector 34 Occ=2.000000D+00 E=-6.102248D-01
MO Center= -6.3D-02, -1.1D+00, -5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.219844 7 O s 280 -0.189969 11 O s
114 -0.188875 5 N s 168 0.187682 7 O s
249 0.180685 10 N s 253 0.173975 10 N s
118 -0.168285 5 N s 276 -0.162075 11 O s
145 0.157878 6 O s 307 -0.158301 12 O s
Vector 35 Occ=2.000000D+00 E=-6.019382D-01
MO Center= -1.2D-01, 1.3D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 0.183837 17 N s 425 0.178906 17 N s
479 -0.172632 19 O s 398 -0.168083 16 C s
145 0.159699 6 O s 307 0.154404 12 O s
475 -0.154701 19 O s 452 -0.143556 18 O s
141 0.140563 6 O s 303 0.133127 12 O s
Vector 36 Occ=2.000000D+00 E=-5.773078D-01
MO Center= 3.2D-01, 2.5D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 0.178644 19 O s 475 0.155792 19 O s
421 -0.154574 17 N s 452 0.142237 18 O s
280 0.140574 11 O s 425 -0.137264 17 N s
307 0.135683 12 O s 172 0.130032 7 O s
252 0.119045 10 N pz 448 0.119049 18 O s
Vector 37 Occ=2.000000D+00 E=-5.613420D-01
MO Center= 1.0D-01, -2.3D-01, -6.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.163070 10 N py 370 0.121371 15 O pz
280 0.116511 11 O s 198 -0.114844 8 C pz
284 -0.113413 11 O s 224 -0.108826 9 C py
307 -0.107130 12 O s 125 -0.104999 5 N pz
116 0.102545 5 N py 276 0.102221 11 O s
Vector 38 Occ=2.000000D+00 E=-5.479040D-01
MO Center= -7.4D-01, -1.6D+00, 7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.212693 1 C s 115 0.168360 5 N px
117 0.162268 5 N pz 44 -0.145359 2 C pz
169 0.141963 7 O px 116 -0.131413 5 N py
119 0.112347 5 N px 41 -0.107899 2 C s
111 0.106300 5 N px 173 0.106495 7 O px
Vector 39 Occ=2.000000D+00 E=-5.436161D-01
MO Center= 6.0D-01, -8.2D-01, -1.2D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.179649 10 N px 115 -0.155769 5 N px
252 0.154499 10 N pz 246 0.113896 10 N px
254 0.114220 10 N px 277 0.112865 11 O px
14 -0.108929 1 C s 111 -0.098878 5 N px
248 0.098269 10 N pz 256 0.096505 10 N pz
Vector 40 Occ=2.000000D+00 E=-5.411344D-01
MO Center= -6.8D-01, -1.1D+00, -2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.228151 6 O s 141 0.176421 6 O s
116 0.130861 5 N py 143 -0.130293 6 O py
370 -0.129784 15 O pz 117 0.112908 5 N pz
125 -0.112062 5 N pz 172 -0.110279 7 O s
42 -0.099399 2 C px 144 -0.098835 6 O pz
Vector 41 Occ=2.000000D+00 E=-5.305349D-01
MO Center= 4.7D-01, 7.1D-01, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 -0.124540 13 C px 422 -0.119686 17 N px
252 0.117532 10 N pz 371 0.106365 15 O s
250 0.105252 10 N px 334 -0.100950 13 C s
353 -0.097331 14 H s 452 -0.095681 18 O s
368 -0.089489 15 O px 370 0.088243 15 O pz
Vector 42 Occ=2.000000D+00 E=-5.303298D-01
MO Center= -3.5D-02, -5.5D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.177453 12 O s 172 -0.147524 7 O s
305 -0.134074 12 O py 303 0.132786 12 O s
251 0.131807 10 N py 171 -0.128153 7 O pz
115 -0.125769 5 N px 424 -0.122197 17 N pz
87 0.113393 4 C s 429 -0.108930 17 N s
Vector 43 Occ=2.000000D+00 E=-5.258802D-01
MO Center= 4.4D-01, -3.1D-01, -7.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.182840 11 O s 250 -0.135161 10 N px
276 0.135629 11 O s 278 0.129621 11 O py
251 -0.123576 10 N py 479 -0.111479 19 O s
172 0.100219 7 O s 307 -0.098099 12 O s
538 -0.098255 24 H s 87 0.097023 4 C s
Vector 44 Occ=2.000000D+00 E=-5.145336D-01
MO Center= -3.1D-01, 2.2D-02, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
452 0.170729 18 O s 424 -0.137167 17 N pz
448 0.135793 18 O s 222 0.112776 9 C s
171 0.111305 7 O pz 62 -0.108644 3 O py
172 0.106559 7 O s 145 -0.104208 6 O s
396 0.092882 16 C py 451 0.091127 18 O pz
Vector 45 Occ=2.000000D+00 E=-5.062217D-01
MO Center= 5.6D-01, 1.5D+00, 9.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.207219 17 N px 479 -0.181637 19 O s
475 -0.138562 19 O s 418 0.131956 17 N px
477 -0.131807 19 O py 426 0.114604 17 N px
478 0.108250 19 O pz 307 0.102484 12 O s
333 0.102202 13 C pz 251 0.098132 10 N py
Vector 46 Occ=2.000000D+00 E=-4.962176D-01
MO Center= 2.8D-01, 1.7D+00, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
423 0.168608 17 N py 476 -0.148874 19 O px
370 -0.145029 15 O pz 422 -0.125842 17 N px
424 -0.125573 17 N pz 480 -0.114823 19 O px
374 -0.110950 15 O pz 419 0.109355 17 N py
479 -0.104987 19 O s 472 -0.100310 19 O px
Vector 47 Occ=2.000000D+00 E=-4.809432D-01
MO Center= -8.9D-02, 1.2D+00, 7.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.166836 3 O s 479 0.147804 19 O s
37 -0.140247 2 C s 333 0.136980 13 C pz
477 0.128286 19 O py 424 0.119269 17 N pz
60 0.114737 3 O s 61 -0.113958 3 O px
394 0.103742 16 C s 33 -0.100508 2 C s
Vector 48 Occ=2.000000D+00 E=-4.689854D-01
MO Center= -2.6D-01, -1.1D-01, 6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.132377 2 C s 90 -0.127371 4 C pz
9 0.124041 1 C pz 35 0.116593 2 C py
42 0.115212 2 C px 196 -0.114347 8 C px
34 -0.107218 2 C px 63 -0.105787 3 O pz
62 -0.098697 3 O py 224 0.097462 9 C py
Vector 49 Occ=2.000000D+00 E=-4.376217D-01
MO Center= -1.6D-01, 2.7D-01, 5.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.145064 1 C px 36 -0.133628 2 C pz
333 -0.132111 13 C pz 498 0.128876 20 H s
63 -0.117073 3 O pz 369 -0.117423 15 O py
368 0.106186 15 O px 67 -0.102735 3 O pz
371 -0.101142 15 O s 373 -0.101060 15 O py
Vector 50 Occ=2.000000D+00 E=-4.312287D-01
MO Center= 8.0D-02, 4.5D-02, 7.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 0.149283 8 C py 332 0.134135 13 C py
224 -0.133218 9 C py 429 -0.104983 17 N s
538 -0.104832 24 H s 193 0.103528 8 C py
518 0.099594 22 H s 353 0.094703 14 H s
44 -0.093202 2 C pz 369 0.093650 15 O py
Vector 51 Occ=2.000000D+00 E=-4.101224D-01
MO Center= -3.1D-01, -6.2D-02, 1.7D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
508 0.188676 21 H s 8 -0.139976 1 C py
507 0.135828 21 H s 62 0.130980 3 O py
7 -0.126315 1 C px 9 0.122270 1 C pz
64 -0.115661 3 O s 66 0.111641 3 O py
12 -0.096817 1 C py 4 -0.095723 1 C py
Vector 52 Occ=2.000000D+00 E=-3.968129D-01
MO Center= -1.4D-01, 5.7D-01, 5.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.178919 15 O px 61 -0.155321 3 O px
372 0.152857 15 O px 371 -0.149484 15 O s
8 0.147962 1 C py 65 -0.131256 3 O px
498 -0.129754 20 H s 364 0.122451 15 O px
14 -0.118578 1 C s 518 0.115084 22 H s
Vector 53 Occ=2.000000D+00 E=-3.835016D-01
MO Center= -7.6D-02, 4.7D-02, 6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.145258 15 O px 518 -0.145745 22 H s
372 0.127429 15 O px 8 -0.118233 1 C py
9 -0.104957 1 C pz 89 -0.102187 4 C py
36 0.101323 2 C pz 364 0.099240 15 O px
517 -0.099228 22 H s 371 -0.097351 15 O s
Vector 54 Occ=2.000000D+00 E=-3.691425D-01
MO Center= -4.9D-01, 1.5D-01, 9.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.166979 3 O px 65 0.147082 3 O px
397 -0.131175 16 C pz 508 -0.116298 21 H s
57 0.113256 3 O px 7 0.109646 1 C px
334 0.107573 13 C s 34 -0.106393 2 C px
64 -0.106663 3 O s 331 -0.099169 13 C px
Vector 55 Occ=2.000000D+00 E=-3.408751D-01
MO Center= -4.6D-02, -9.7D-01, -4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.161512 8 C px 14 0.148717 1 C s
169 -0.141566 7 O px 198 0.129961 8 C pz
173 -0.128591 7 O px 122 0.124126 5 N s
200 0.120120 8 C px 223 0.119584 9 C px
42 -0.110606 2 C px 96 0.110117 4 C px
Vector 56 Occ=2.000000D+00 E=-3.369859D-01
MO Center= 3.6D-01, -1.1D+00, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.184560 7 O py 257 -0.181855 10 N s
174 0.174429 7 O py 306 0.159577 12 O pz
310 0.147159 12 O pz 279 0.141266 11 O pz
277 -0.139330 11 O px 283 0.129854 11 O pz
281 -0.128190 11 O px 166 0.126647 7 O py
Vector 57 Occ=2.000000D+00 E=-3.302051D-01
MO Center= 4.9D-02, -1.3D+00, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.206111 10 N s 142 0.184909 6 O px
279 -0.180019 11 O pz 146 0.175570 6 O px
233 0.169008 9 C pz 283 -0.167128 11 O pz
170 0.156789 7 O py 122 -0.151773 5 N s
174 0.149070 7 O py 304 0.148731 12 O px
Vector 58 Occ=2.000000D+00 E=-3.256551D-01
MO Center= -1.0D+00, -2.2D+00, 6.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.222575 7 O px 173 0.204935 7 O px
142 -0.188962 6 O px 146 -0.176129 6 O px
143 0.166524 6 O py 147 0.157920 6 O py
165 0.150423 7 O px 144 -0.146042 6 O pz
148 -0.136779 6 O pz 138 -0.126994 6 O px
Vector 59 Occ=2.000000D+00 E=-3.213538D-01
MO Center= 1.2D+00, -9.2D-01, -2.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -0.218018 12 O px 277 0.212872 11 O px
308 -0.204472 12 O px 281 0.200924 11 O px
306 -0.177891 12 O pz 310 -0.166819 12 O pz
300 -0.146853 12 O px 273 0.144119 11 O px
14 0.140592 1 C s 302 -0.120348 12 O pz
Vector 60 Occ=2.000000D+00 E=-3.112433D-01
MO Center= 1.2D-01, 1.5D+00, -2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.230718 15 O py 373 0.230835 15 O py
429 -0.198897 17 N s 365 0.157140 15 O py
450 -0.156699 18 O py 454 -0.151468 18 O py
368 0.149043 15 O px 372 0.148388 15 O px
336 -0.130137 13 C py 482 -0.129427 19 O pz
Vector 61 Occ=2.000000D+00 E=-3.064832D-01
MO Center= -1.2D-01, 7.8D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
477 0.166942 19 O py 450 0.161121 18 O py
454 0.158032 18 O py 481 0.149008 19 O py
429 0.132590 17 N s 144 -0.121595 6 O pz
142 0.118730 6 O px 146 0.117057 6 O px
473 0.115478 19 O py 148 -0.113515 6 O pz
Vector 62 Occ=2.000000D+00 E=-3.058688D-01
MO Center= -1.1D+00, -8.2D-01, 8.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.184267 6 O pz 170 0.180136 7 O py
174 0.178079 7 O py 63 0.166880 3 O pz
67 0.166966 3 O pz 148 0.165519 6 O pz
142 -0.131041 6 O px 146 -0.129064 6 O px
140 0.127075 6 O pz 166 0.122746 7 O py
Vector 63 Occ=2.000000D+00 E=-3.021123D-01
MO Center= 1.5D+00, -4.7D-01, -2.1D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.217445 11 O py 306 -0.211046 12 O pz
310 -0.210301 12 O pz 282 0.196901 11 O py
283 0.165389 11 O pz 304 0.160066 12 O px
279 0.158464 11 O pz 308 0.157115 12 O px
305 0.155635 12 O py 274 0.150373 11 O py
Vector 64 Occ=2.000000D+00 E=-2.951734D-01
MO Center= 1.5D-01, 2.4D+00, 8.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.224385 18 O px 453 0.216946 18 O px
478 -0.192736 19 O pz 482 -0.182805 19 O pz
476 -0.175633 19 O px 480 -0.165449 19 O px
445 0.152714 18 O px 369 -0.141704 15 O py
373 -0.140422 15 O py 455 0.131692 18 O pz
Vector 65 Occ=2.000000D+00 E=-2.902176D-01
MO Center= -1.1D+00, -1.6D-02, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.264080 3 O pz 63 0.258082 3 O pz
40 -0.178119 2 C pz 59 0.176286 3 O pz
170 -0.158837 7 O py 62 -0.154524 3 O py
66 -0.152770 3 O py 174 -0.149816 7 O py
44 0.137456 2 C pz 166 -0.107728 7 O py
Vector 66 Occ=2.000000D+00 E=-2.747274D-01
MO Center= 1.3D-01, 2.6D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
454 0.276306 18 O py 450 0.265415 18 O py
478 -0.234844 19 O pz 482 -0.226153 19 O pz
446 0.181139 18 O py 474 -0.161058 19 O pz
481 -0.153926 19 O py 476 0.145478 19 O px
477 -0.138271 19 O py 480 0.131937 19 O px
Vector 67 Occ=2.000000D+00 E=-2.273883D-01
MO Center= 1.5D-01, 2.3D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
395 0.171790 16 C px 399 0.163430 16 C px
88 -0.134500 4 C px 92 -0.131945 4 C px
223 0.127870 9 C px 122 0.118039 5 N s
98 -0.117156 4 C pz 227 0.116853 9 C px
229 0.111710 9 C pz 391 0.110476 16 C px
Vector 68 Occ=2.000000D+00 E=-2.206165D-01
MO Center= 2.2D-01, 6.2D-01, 2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.191062 16 C px 395 0.184247 16 C px
44 -0.138713 2 C pz 480 -0.123968 19 O px
14 0.121866 1 C s 391 0.118209 16 C px
476 -0.118423 19 O px 223 -0.117151 9 C px
453 -0.117106 18 O px 449 -0.108984 18 O px
Vector 69 Occ=0.000000D+00 E=-9.934360D-02
MO Center= -3.1D-02, -1.6D+00, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.284019 2 C py 119 -0.213407 5 N px
405 0.211760 16 C pz 341 -0.206324 13 C pz
254 -0.195757 10 N px 115 -0.188398 5 N px
250 -0.177647 10 N px 200 0.171410 8 C px
429 -0.170544 17 N s 173 0.158165 7 O px
Vector 70 Occ=0.000000D+00 E=-2.589763D-02
MO Center= 2.6D-01, -7.9D-02, -6.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.725564 1 C s 405 -0.616205 16 C pz
341 0.480511 13 C pz 41 -0.467845 2 C s
550 0.434756 25 H s 231 -0.397700 9 C px
339 0.366850 13 C px 402 -0.341661 16 C s
432 0.324576 17 N pz 404 0.295366 16 C py
Vector 71 Occ=0.000000D+00 E=-2.138007D-02
MO Center= -2.1D-01, 6.8D-01, 4.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.843753 2 C py 122 0.748756 5 N s
96 0.708622 4 C px 520 0.552303 22 H s
530 -0.528985 23 H s 405 0.519175 16 C pz
42 -0.438366 2 C px 403 0.364315 16 C px
432 -0.345224 17 N pz 404 -0.295119 16 C py
Vector 72 Occ=0.000000D+00 E= 4.310034D-03
MO Center= 1.0D+00, -1.9D-01, 4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.672399 1 C s 355 -2.124436 14 H s
540 -1.922410 24 H s 96 1.688056 4 C px
122 1.673838 5 N s 205 -1.537516 8 C py
42 -1.385817 2 C px 341 -1.140723 13 C pz
403 1.136100 16 C px 44 -1.081288 2 C pz
Vector 73 Occ=0.000000D+00 E= 2.019511D-02
MO Center= -2.1D-01, 3.4D-02, 9.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.244395 1 C s 540 3.365189 24 H s
205 2.953001 8 C py 43 2.495112 2 C py
206 1.798552 8 C pz 520 -1.617642 22 H s
530 -1.561484 23 H s 97 -1.288906 4 C py
510 -1.285164 21 H s 232 -1.276758 9 C py
Vector 74 Occ=0.000000D+00 E= 2.318127D-02
MO Center= 8.0D-01, -6.7D-01, -2.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 4.143619 24 H s 355 -3.664882 14 H s
205 3.507350 8 C py 339 2.400125 13 C px
257 -2.217830 10 N s 97 -2.143210 4 C py
206 1.949538 8 C pz 510 1.819183 21 H s
122 -1.521393 5 N s 233 -1.432916 9 C pz
Vector 75 Occ=0.000000D+00 E= 3.206021D-02
MO Center= 1.5D-01, 8.0D-01, 4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.436251 1 C s 405 -3.778095 16 C pz
41 -3.255331 2 C s 43 -2.661428 2 C py
500 -2.584214 20 H s 402 -2.244170 16 C s
530 2.137594 23 H s 341 1.968718 13 C pz
17 -1.947413 1 C pz 429 1.896800 17 N s
Vector 76 Occ=0.000000D+00 E= 4.345841D-02
MO Center= -2.3D-01, 2.5D-02, 6.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.874163 1 C s 44 -3.554438 2 C pz
510 -3.324725 21 H s 404 2.738041 16 C py
403 2.549221 16 C px 341 -2.342254 13 C pz
540 2.253259 24 H s 41 -2.150758 2 C s
550 -1.910925 25 H s 530 1.710405 23 H s
Vector 77 Occ=0.000000D+00 E= 4.935614D-02
MO Center= 1.8D-01, -2.8D-03, 6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.461722 5 N s 97 3.935106 4 C py
233 -3.936543 9 C pz 520 3.921678 22 H s
355 -3.473994 14 H s 14 -3.342748 1 C s
98 -3.214359 4 C pz 96 3.016113 4 C px
44 2.567737 2 C pz 341 2.277553 13 C pz
Vector 78 Occ=0.000000D+00 E= 5.293792D-02
MO Center= 7.7D-01, -3.4D-01, 7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 -4.343704 20 H s 429 4.118198 17 N s
355 3.783540 14 H s 257 3.543602 10 N s
510 3.382255 21 H s 404 -3.219698 16 C py
44 2.990740 2 C pz 14 -2.211519 1 C s
15 2.210315 1 C px 233 2.176856 9 C pz
Vector 79 Occ=0.000000D+00 E= 5.588477D-02
MO Center= 4.9D-01, 2.7D-02, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.410208 1 C s 520 -3.881456 22 H s
233 -3.288102 9 C pz 405 -3.165079 16 C pz
44 -3.149190 2 C pz 257 -2.961605 10 N s
231 2.778067 9 C px 16 2.761454 1 C py
429 2.722772 17 N s 540 -2.723404 24 H s
Vector 80 Occ=0.000000D+00 E= 6.185173D-02
MO Center= -3.8D-01, -6.4D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.492191 5 N s 233 -3.652562 9 C pz
429 3.553632 17 N s 97 3.321631 4 C py
98 -3.287199 4 C pz 96 3.213729 4 C px
403 2.385027 16 C px 206 2.242092 8 C pz
41 -2.058705 2 C s 404 -2.028758 16 C py
Vector 81 Occ=0.000000D+00 E= 7.195547D-02
MO Center= -9.1D-01, 6.3D-01, 5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 4.414788 16 C py 520 -4.170359 22 H s
429 -3.486016 17 N s 122 3.274214 5 N s
257 2.838660 10 N s 96 2.707775 4 C px
97 2.696990 4 C py 540 2.352802 24 H s
500 2.018930 20 H s 14 -1.828900 1 C s
Vector 82 Occ=0.000000D+00 E= 8.301733D-02
MO Center= -7.1D-03, 4.1D-01, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.344574 1 C s 404 4.845378 16 C py
257 -4.647617 10 N s 429 -4.127474 17 N s
510 3.447246 21 H s 233 -3.027152 9 C pz
17 -2.848285 1 C pz 231 2.859479 9 C px
500 -2.645303 20 H s 98 -2.555485 4 C pz
Vector 83 Occ=0.000000D+00 E= 8.952312D-02
MO Center= 3.1D-01, -9.1D-01, 1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.627894 1 C s 43 6.461940 2 C py
41 -5.682343 2 C s 98 -4.820672 4 C pz
122 4.534614 5 N s 17 -4.428272 1 C pz
44 -4.383391 2 C pz 429 4.107593 17 N s
402 -3.198006 16 C s 15 -3.072457 1 C px
Vector 84 Occ=0.000000D+00 E= 9.368347D-02
MO Center= 3.6D-01, -1.6D-01, 1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.652751 1 C s 41 -7.107759 2 C s
42 -5.653216 2 C px 405 -5.310760 16 C pz
402 -4.980552 16 C s 403 4.017016 16 C px
96 3.986051 4 C px 17 -3.804963 1 C pz
122 3.731116 5 N s 429 3.724454 17 N s
Vector 85 Occ=0.000000D+00 E= 9.711795D-02
MO Center= -6.0D-02, -7.0D-02, 6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.969069 2 C px 122 -5.326033 5 N s
96 -4.403077 4 C px 404 -3.469130 16 C py
43 2.911224 2 C py 97 -2.800604 4 C py
403 -2.572032 16 C px 355 2.528066 14 H s
176 2.234956 7 O s 16 -2.125613 1 C py
Vector 86 Occ=0.000000D+00 E= 1.055165D-01
MO Center= 1.5D-01, 5.4D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 6.986388 17 N s 404 -4.860602 16 C py
233 -3.458212 9 C pz 483 -2.848603 19 O s
257 -2.720704 10 N s 456 -2.397715 18 O s
232 -2.211046 9 C py 431 2.153103 17 N py
14 -2.018259 1 C s 231 -1.922756 9 C px
Vector 87 Occ=0.000000D+00 E= 1.057836D-01
MO Center= 4.8D-01, 6.6D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.151609 1 C s 44 -6.024389 2 C pz
339 5.861634 13 C px 43 5.631859 2 C py
429 -4.988452 17 N s 41 -4.115905 2 C s
404 3.506185 16 C py 96 3.190043 4 C px
17 -3.144356 1 C pz 231 -3.059116 9 C px
Vector 88 Occ=0.000000D+00 E= 1.106667D-01
MO Center= -1.9D-01, -8.8D-01, -5.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.538197 1 C s 257 7.514368 10 N s
42 -5.038068 2 C px 233 4.694255 9 C pz
231 -3.369714 9 C px 122 -3.320304 5 N s
429 2.973502 17 N s 149 2.736933 6 O s
340 2.640445 13 C py 41 -2.529063 2 C s
Vector 89 Occ=0.000000D+00 E= 1.191534D-01
MO Center= 1.1D+00, 2.9D-01, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 7.761554 14 H s 339 -6.297695 13 C px
97 -4.295258 4 C py 14 4.159236 1 C s
540 4.153855 24 H s 340 -3.985082 13 C py
500 -3.947159 20 H s 43 3.683169 2 C py
205 3.591704 8 C py 122 -3.566767 5 N s
Vector 90 Occ=0.000000D+00 E= 1.224922D-01
MO Center= 2.6D-01, -1.1D+00, -7.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.409152 8 C py 540 6.980275 24 H s
43 5.339201 2 C py 97 -5.352124 4 C py
206 5.337915 8 C pz 340 5.239375 13 C py
341 5.085077 13 C pz 233 -4.547702 9 C pz
405 -4.293337 16 C pz 232 -4.221434 9 C py
Vector 91 Occ=0.000000D+00 E= 1.316278D-01
MO Center= 3.3D-01, 3.0D-01, -6.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.986008 10 N s 14 7.627764 1 C s
284 -4.298183 11 O s 233 4.259063 9 C pz
338 -2.744699 13 C s 259 2.384345 10 N py
355 2.334696 14 H s 530 -2.098201 23 H s
68 -2.079722 3 O s 340 -1.921828 13 C py
Vector 92 Occ=0.000000D+00 E= 1.339087D-01
MO Center= 2.1D-01, 1.1D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.683001 2 C px 403 -7.061473 16 C px
14 -6.997278 1 C s 96 -5.797634 4 C px
257 5.166949 10 N s 500 4.349262 20 H s
231 -3.944963 9 C px 341 3.887300 13 C pz
44 3.695765 2 C pz 43 -2.739782 2 C py
Vector 93 Occ=0.000000D+00 E= 1.382753D-01
MO Center= 2.3D-01, 7.6D-02, 7.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 6.708476 16 C pz 231 4.399386 9 C px
341 -4.142171 13 C pz 257 -3.380708 10 N s
403 3.323919 16 C px 456 -2.829791 18 O s
204 -2.676159 8 C px 14 -2.608422 1 C s
402 2.418946 16 C s 17 2.280998 1 C pz
Vector 94 Occ=0.000000D+00 E= 1.425970D-01
MO Center= -5.5D-02, -8.1D-03, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.501117 5 N s 339 -6.227000 13 C px
96 5.902104 4 C px 204 -4.697660 8 C px
341 -4.644540 13 C pz 42 -4.333329 2 C px
233 4.351506 9 C pz 44 3.896555 2 C pz
257 3.780627 10 N s 231 3.722520 9 C px
Vector 95 Occ=0.000000D+00 E= 1.454993D-01
MO Center= 6.7D-01, -5.2D-01, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.357407 1 C s 540 -5.298149 24 H s
41 -4.828855 2 C s 44 -4.714667 2 C pz
205 -4.330493 8 C py 341 4.239027 13 C pz
405 -3.966817 16 C pz 432 3.690546 17 N pz
483 3.559592 19 O s 403 3.401907 16 C px
Vector 96 Occ=0.000000D+00 E= 1.501308D-01
MO Center= -1.8D-02, 6.6D-03, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.123917 1 C s 44 -11.683208 2 C pz
403 8.976516 16 C px 41 -8.455922 2 C s
341 -6.891240 13 C pz 257 6.071916 10 N s
42 -5.038410 2 C px 402 -4.434842 16 C s
203 -4.103334 8 C s 43 4.044812 2 C py
Vector 97 Occ=0.000000D+00 E= 1.534275D-01
MO Center= -2.2D-01, 2.1D-01, 8.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 5.690929 16 C pz 510 -4.894050 21 H s
17 4.713659 1 C pz 500 4.640549 20 H s
520 -4.474461 22 H s 257 -4.234983 10 N s
232 4.194676 9 C py 259 -3.761953 10 N py
402 3.765304 16 C s 41 3.539064 2 C s
Vector 98 Occ=0.000000D+00 E= 1.613621D-01
MO Center= 7.3D-02, 7.9D-02, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.557755 1 C s 44 -12.438936 2 C pz
41 -8.950405 2 C s 402 -5.958536 16 C s
16 4.698851 1 C py 231 -4.709145 9 C px
338 -4.470430 13 C s 204 3.996722 8 C px
520 -3.996575 22 H s 404 3.788631 16 C py
Vector 99 Occ=0.000000D+00 E= 1.655458D-01
MO Center= -3.1D-01, -1.7D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.909404 2 C pz 405 -8.747444 16 C pz
43 -7.300289 2 C py 98 -7.317265 4 C pz
14 -6.673643 1 C s 206 6.344844 8 C pz
429 5.968780 17 N s 15 4.855147 1 C px
233 -4.702753 9 C pz 205 -4.392444 8 C py
Vector 100 Occ=0.000000D+00 E= 1.679127D-01
MO Center= 2.5D-01, -7.5D-01, 8.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.242329 5 N s 14 12.602213 1 C s
17 -6.579992 1 C pz 97 6.529462 4 C py
41 -6.382676 2 C s 149 -6.287394 6 O s
98 -5.813338 4 C pz 402 -5.502340 16 C s
204 5.371145 8 C px 500 -5.255176 20 H s
Vector 101 Occ=0.000000D+00 E= 1.700906D-01
MO Center= 3.7D-01, 2.4D-01, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.037798 2 C py 404 -7.568595 16 C py
429 6.617009 17 N s 122 5.266369 5 N s
232 -4.821326 9 C py 520 -4.009464 22 H s
125 3.094915 5 N pz 483 -3.069178 19 O s
510 3.050331 21 H s 176 -2.821802 7 O s
Vector 102 Occ=0.000000D+00 E= 1.710951D-01
MO Center= 1.2D-01, -9.1D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 8.706271 17 N s 540 6.774629 24 H s
405 -6.646331 16 C pz 14 6.414421 1 C s
44 5.817497 2 C pz 205 5.636919 8 C py
257 -5.361684 10 N s 42 -5.324110 2 C px
500 -5.257307 20 H s 206 3.919984 8 C pz
Vector 103 Occ=0.000000D+00 E= 1.826766D-01
MO Center= 8.4D-02, -3.8D-01, 7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.549748 1 C s 44 -20.239383 2 C pz
41 -12.481140 2 C s 15 -7.718542 1 C px
402 -7.092164 16 C s 403 6.613070 16 C px
203 -5.154993 8 C s 500 4.867143 20 H s
16 4.716831 1 C py 97 -4.489151 4 C py
Vector 104 Occ=0.000000D+00 E= 1.851347D-01
MO Center= 3.4D-01, 1.2D-01, 8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.276177 1 C s 44 -10.230627 2 C pz
122 -10.143943 5 N s 429 9.044387 17 N s
98 8.877292 4 C pz 16 7.892924 1 C py
43 -7.884476 2 C py 520 -6.305831 22 H s
233 6.073178 9 C pz 340 -6.028686 13 C py
Vector 105 Occ=0.000000D+00 E= 1.927897D-01
MO Center= -3.5D-01, -2.9D-01, 6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.618504 1 C s 122 -11.299751 5 N s
97 -10.073006 4 C py 176 7.952595 7 O s
44 -7.796438 2 C pz 204 7.551159 8 C px
96 -7.304796 4 C px 125 -7.022838 5 N pz
259 6.969955 10 N py 98 6.607364 4 C pz
Vector 106 Occ=0.000000D+00 E= 1.969888D-01
MO Center= -6.1D-02, -3.6D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.596857 1 C s 122 10.109832 5 N s
97 7.117124 4 C py 41 -6.182967 2 C s
432 5.266227 17 N pz 44 -5.161868 2 C pz
43 -5.098372 2 C py 96 5.071129 4 C px
42 -4.938267 2 C px 456 -4.738598 18 O s
Vector 107 Occ=0.000000D+00 E= 2.012298D-01
MO Center= -1.8D-01, 3.9D-02, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -7.708051 4 C pz 14 7.590971 1 C s
44 7.295025 2 C pz 17 -6.966116 1 C pz
403 -6.368253 16 C px 339 6.290040 13 C px
257 -6.215485 10 N s 429 -5.380515 17 N s
233 -5.218586 9 C pz 404 4.837445 16 C py
Vector 108 Occ=0.000000D+00 E= 2.048160D-01
MO Center= 4.6D-01, -2.9D-02, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.814775 2 C py 404 -4.954789 16 C py
97 -4.870447 4 C py 429 4.511567 17 N s
339 4.181840 13 C px 405 -4.060748 16 C pz
125 3.998893 5 N pz 14 3.899006 1 C s
149 3.690233 6 O s 259 -3.540638 10 N py
Vector 109 Occ=0.000000D+00 E= 2.086157D-01
MO Center= 3.0D-01, -3.4D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.218819 1 C s 122 11.526236 5 N s
429 10.191600 17 N s 405 -9.070384 16 C pz
205 -8.576283 8 C py 97 7.523138 4 C py
17 -7.021570 1 C pz 41 -6.926174 2 C s
98 -6.680413 4 C pz 402 -5.332922 16 C s
Vector 110 Occ=0.000000D+00 E= 2.118135D-01
MO Center= -6.3D-04, -4.6D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 9.191610 17 N s 404 -8.305939 16 C py
96 -6.924864 4 C px 405 -6.486417 16 C pz
122 -6.362940 5 N s 44 4.776849 2 C pz
97 -3.865269 4 C py 204 3.749000 8 C px
42 3.500240 2 C px 540 -3.358319 24 H s
Vector 111 Occ=0.000000D+00 E= 2.130607D-01
MO Center= 5.1D-01, 3.6D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -9.234346 17 N s 233 8.466519 9 C pz
257 8.200811 10 N s 405 6.689133 16 C pz
404 5.902012 16 C py 231 -4.617463 9 C px
206 -4.344910 8 C pz 483 3.920615 19 O s
284 -3.866552 11 O s 98 3.496333 4 C pz
Vector 112 Occ=0.000000D+00 E= 2.170970D-01
MO Center= 7.5D-02, -2.4D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.679422 1 C s 257 8.509447 10 N s
233 8.206557 9 C pz 44 -5.645892 2 C pz
97 -4.906394 4 C py 41 -4.776233 2 C s
429 -4.620036 17 N s 404 4.365504 16 C py
206 -3.562137 8 C pz 284 -3.275252 11 O s
Vector 113 Occ=0.000000D+00 E= 2.205541D-01
MO Center= 4.9D-01, -1.8D-01, -5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.135560 10 N s 122 11.224476 5 N s
14 8.068935 1 C s 41 -6.707563 2 C s
233 5.870555 9 C pz 97 5.419742 4 C py
402 -4.391723 16 C s 404 4.221393 16 C py
231 -4.031194 9 C px 230 -3.829143 9 C s
Vector 114 Occ=0.000000D+00 E= 2.298748D-01
MO Center= 1.5D-01, 9.5D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 13.837560 17 N s 405 -9.979595 16 C pz
14 9.020987 1 C s 404 -8.760455 16 C py
341 7.937336 13 C pz 456 -7.269990 18 O s
233 -6.689892 9 C pz 403 5.931477 16 C px
232 -5.384856 9 C py 339 -5.333002 13 C px
Vector 115 Occ=0.000000D+00 E= 2.300363D-01
MO Center= -3.0D-01, -6.5D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 19.315468 5 N s 97 14.889769 4 C py
233 -14.048274 9 C pz 96 13.269128 4 C px
257 -13.105651 10 N s 231 9.947885 9 C px
98 -8.581198 4 C pz 42 -7.849285 2 C px
403 6.292358 16 C px 14 6.025832 1 C s
Vector 116 Occ=0.000000D+00 E= 2.343182D-01
MO Center= -9.8D-03, -2.8D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.999157 1 C s 429 6.310819 17 N s
44 -5.835566 2 C pz 231 4.547461 9 C px
41 -4.332752 2 C s 96 3.845495 4 C px
257 -3.591242 10 N s 122 3.420833 5 N s
403 3.345780 16 C px 405 -3.032957 16 C pz
Vector 117 Occ=0.000000D+00 E= 2.405580D-01
MO Center= 1.1D-01, -2.4D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.712507 10 N s 429 -6.690915 17 N s
122 5.967247 5 N s 98 -3.615801 4 C pz
43 3.387548 2 C py 14 3.229783 1 C s
404 2.947206 16 C py 231 -2.182332 9 C px
355 -1.965480 14 H s 520 -1.885637 22 H s
Vector 118 Occ=0.000000D+00 E= 2.416223D-01
MO Center= 9.1D-02, 5.3D-02, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -15.119161 2 C pz 14 14.147067 1 C s
429 -13.987260 17 N s 404 9.591340 16 C py
97 8.418149 4 C py 403 8.306750 16 C px
122 7.869996 5 N s 405 7.275419 16 C pz
257 -6.913723 10 N s 15 -6.322196 1 C px
Vector 119 Occ=0.000000D+00 E= 2.495006D-01
MO Center= 4.2D-01, 1.3D-01, 4.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.868523 1 C s 41 -9.572405 2 C s
257 8.813348 10 N s 44 -8.146663 2 C pz
429 7.954858 17 N s 402 -6.199283 16 C s
231 -5.653268 9 C px 405 -5.333825 16 C pz
125 -5.149851 5 N pz 17 -4.946826 1 C pz
Vector 120 Occ=0.000000D+00 E= 2.527976D-01
MO Center= 9.8D-02, 4.9D-02, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 6.567359 17 N s 43 5.577375 2 C py
405 -5.568210 16 C pz 404 -5.324796 16 C py
231 4.775793 9 C px 125 4.562061 5 N pz
233 -4.481802 9 C pz 206 4.190702 8 C pz
124 4.002877 5 N py 176 -3.995282 7 O s
Vector 121 Occ=0.000000D+00 E= 2.545162D-01
MO Center= 5.2D-02, 1.4D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 14.750793 17 N s 14 12.713286 1 C s
44 -9.657008 2 C pz 257 -7.852004 10 N s
404 -6.912007 16 C py 41 -6.427989 2 C s
97 -6.300293 4 C py 405 -5.724077 16 C pz
43 5.296981 2 C py 206 -4.262267 8 C pz
Vector 122 Occ=0.000000D+00 E= 2.620357D-01
MO Center= 6.7D-02, 6.7D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.246858 1 C s 41 -8.763086 2 C s
42 -8.254907 2 C px 122 7.604537 5 N s
98 -7.461702 4 C pz 96 6.844343 4 C px
403 6.500163 16 C px 43 6.462298 2 C py
402 -6.037109 16 C s 341 -5.771669 13 C pz
Vector 123 Occ=0.000000D+00 E= 2.686264D-01
MO Center= 2.8D-02, 8.8D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.547444 1 C s 43 8.747490 2 C py
404 -8.064262 16 C py 405 -7.665370 16 C pz
122 7.491640 5 N s 41 -6.270294 2 C s
402 -6.248354 16 C s 97 -5.739504 4 C py
17 -5.221673 1 C pz 257 5.205705 10 N s
Vector 124 Occ=0.000000D+00 E= 2.727013D-01
MO Center= -7.9D-01, -6.4D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.950528 5 N s 96 6.668380 4 C px
42 -5.950844 2 C px 404 5.061574 16 C py
14 4.660037 1 C s 149 -3.805072 6 O s
431 -3.670699 17 N py 483 3.595910 19 O s
97 3.031235 4 C py 125 -3.011343 5 N pz
Vector 125 Occ=0.000000D+00 E= 2.746132D-01
MO Center= 2.9D-01, -5.8D-04, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 8.664398 16 C py 43 -7.755987 2 C py
233 5.612999 9 C pz 14 5.544091 1 C s
257 -5.492652 10 N s 340 -5.303367 13 C py
259 -5.137194 10 N py 341 -4.517331 13 C pz
96 -4.346973 4 C px 204 4.256610 8 C px
Vector 126 Occ=0.000000D+00 E= 2.833438D-01
MO Center= 2.7D-01, 6.5D-02, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.616044 1 C s 233 -7.296820 9 C pz
44 -6.569572 2 C pz 341 6.483784 13 C pz
405 -5.542032 16 C pz 41 -5.496714 2 C s
403 5.340998 16 C px 432 3.691777 17 N pz
402 -3.560678 16 C s 404 -3.566364 16 C py
Vector 127 Occ=0.000000D+00 E= 2.864181D-01
MO Center= 2.9D-01, 1.0D+00, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 8.710263 16 C px 14 7.998190 1 C s
430 -7.540141 17 N px 231 7.067843 9 C px
432 7.010663 17 N pz 483 6.820221 19 O s
257 -6.148556 10 N s 42 -6.008717 2 C px
204 -5.198909 8 C px 456 -5.212247 18 O s
Vector 128 Occ=0.000000D+00 E= 2.877817D-01
MO Center= 1.1D-01, 3.2D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 13.801278 17 N s 122 9.793370 5 N s
257 7.626891 10 N s 97 5.872492 4 C py
402 -5.410477 16 C s 41 -5.377879 2 C s
98 -5.277620 4 C pz 230 -4.280944 9 C s
14 4.119587 1 C s 404 -3.986654 16 C py
Vector 129 Occ=0.000000D+00 E= 2.891823D-01
MO Center= -1.5D-01, -5.8D-01, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.232484 5 N s 257 9.901154 10 N s
14 6.142034 1 C s 429 5.684482 17 N s
41 -5.435146 2 C s 96 5.362787 4 C px
233 5.130119 9 C pz 98 -4.729871 4 C pz
230 -4.473551 9 C s 259 -4.227057 10 N py
Vector 130 Occ=0.000000D+00 E= 2.913175D-01
MO Center= -4.7D-01, -2.8D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 9.906435 13 C pz 14 -6.986175 1 C s
405 -6.964896 16 C pz 259 5.830646 10 N py
42 5.602618 2 C px 44 5.591139 2 C pz
98 -4.289639 4 C pz 403 -4.187663 16 C px
231 -4.035894 9 C px 204 3.895721 8 C px
Vector 131 Occ=0.000000D+00 E= 2.981532D-01
MO Center= -1.5D-01, 2.2D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 14.497636 17 N s 43 -9.904775 2 C py
405 -6.462242 16 C pz 122 -6.174203 5 N s
16 5.368932 1 C py 98 4.770452 4 C pz
41 -4.661725 2 C s 402 -4.625089 16 C s
206 -4.299103 8 C pz 44 -4.258454 2 C pz
Vector 132 Occ=0.000000D+00 E= 3.036954D-01
MO Center= 4.5D-01, 2.4D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 6.916520 10 N py 97 -6.212638 4 C py
122 -5.975877 5 N s 98 5.207060 4 C pz
44 -5.103839 2 C pz 16 4.624624 1 C py
339 -4.598946 13 C px 432 4.512342 17 N pz
520 -4.374269 22 H s 341 4.266177 13 C pz
Vector 133 Occ=0.000000D+00 E= 3.098923D-01
MO Center= -3.1D-01, 6.0D-03, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.725236 1 C s 429 8.605188 17 N s
405 -8.480871 16 C pz 205 -7.392126 8 C py
44 -6.829009 2 C pz 43 -6.659396 2 C py
339 6.660643 13 C px 41 -5.363130 2 C s
206 -4.821741 8 C pz 540 -4.303483 24 H s
Vector 134 Occ=0.000000D+00 E= 3.167269D-01
MO Center= 2.3D-01, 1.7D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.089224 4 C pz 125 -7.101016 5 N pz
44 -6.161435 2 C pz 259 -6.110816 10 N py
340 -5.951834 13 C py 232 5.754278 9 C py
206 -5.288756 8 C pz 205 -4.588174 8 C py
97 -4.453308 4 C py 431 4.471368 17 N py
Vector 135 Occ=0.000000D+00 E= 3.203800D-01
MO Center= 5.5D-01, 4.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.764924 13 C px 233 -7.710335 9 C pz
355 -7.632124 14 H s 257 -5.530475 10 N s
43 -5.310736 2 C py 14 -4.889737 1 C s
354 -4.911374 14 H s 405 -4.723941 16 C pz
206 4.518498 8 C pz 231 -3.971228 9 C px
Vector 136 Occ=0.000000D+00 E= 3.278742D-01
MO Center= -2.4D-01, -6.5D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.396609 10 N s 429 5.293579 17 N s
540 5.141911 24 H s 259 -4.434225 10 N py
405 -4.307376 16 C pz 41 -4.114788 2 C s
204 -3.969778 8 C px 206 3.934973 8 C pz
258 -3.925899 10 N px 203 -3.704516 8 C s
Vector 137 Occ=0.000000D+00 E= 3.308967D-01
MO Center= 1.2D-01, -7.1D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.437825 1 C s 204 11.262645 8 C px
125 -8.295421 5 N pz 205 8.240613 8 C py
231 -7.879398 9 C px 44 -7.422777 2 C pz
41 -7.009751 2 C s 339 6.986275 13 C px
96 -6.493900 4 C px 206 -6.086416 8 C pz
Vector 138 Occ=0.000000D+00 E= 3.332346D-01
MO Center= 6.0D-01, 2.0D-02, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.079206 1 C s 44 -12.603109 2 C pz
96 9.470428 4 C px 122 -9.454083 5 N s
429 8.206086 17 N s 204 -7.345640 8 C px
41 -6.811083 2 C s 233 -6.610847 9 C pz
43 -6.437096 2 C py 402 -6.046075 16 C s
Vector 139 Occ=0.000000D+00 E= 3.358056D-01
MO Center= 5.1D-01, 2.1D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.166573 1 C s 259 5.878764 10 N py
231 5.446479 9 C px 341 -5.465496 13 C pz
42 -5.393639 2 C px 232 -5.113423 9 C py
17 -5.066786 1 C pz 432 -4.946599 17 N pz
43 4.891318 2 C py 44 -4.762063 2 C pz
Vector 140 Occ=0.000000D+00 E= 3.405680D-01
MO Center= -1.8D-01, -8.9D-03, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -9.778864 4 C pz 206 9.466554 8 C pz
125 9.132237 5 N pz 14 9.070400 1 C s
404 8.737760 16 C py 96 8.095128 4 C px
340 -7.841196 13 C py 204 -7.360684 8 C px
259 -5.945749 10 N py 41 -5.556508 2 C s
Vector 141 Occ=0.000000D+00 E= 3.421330D-01
MO Center= -1.3D-01, 8.0D-03, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 17.101017 16 C px 42 -13.436778 2 C px
44 -9.704615 2 C pz 96 7.745149 4 C px
405 7.734081 16 C pz 430 -7.044732 17 N px
339 -6.335849 13 C px 231 6.221528 9 C px
97 5.835796 4 C py 98 -5.057584 4 C pz
Vector 142 Occ=0.000000D+00 E= 3.445694D-01
MO Center= -3.1D-02, 6.4D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.737521 2 C pz 206 5.697940 8 C pz
339 -5.035261 13 C px 404 4.903643 16 C py
98 -4.875055 4 C pz 259 -4.201507 10 N py
430 -4.067134 17 N px 284 3.447184 11 O s
341 3.448869 13 C pz 340 -3.299945 13 C py
Vector 143 Occ=0.000000D+00 E= 3.485875D-01
MO Center= 8.8D-02, 3.0D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.929056 1 C s 405 -13.857305 16 C pz
341 12.204214 13 C pz 233 -9.788080 9 C pz
432 9.075549 17 N pz 231 7.840998 9 C px
404 -6.557320 16 C py 340 6.323270 13 C py
96 5.802851 4 C px 403 5.297716 16 C px
Vector 144 Occ=0.000000D+00 E= 3.555975D-01
MO Center= 6.4D-02, 3.6D-02, -8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.696307 1 C s 43 20.822662 2 C py
97 -15.059006 4 C py 41 -14.608900 2 C s
205 13.638495 8 C py 402 -10.678189 16 C s
232 -10.511545 9 C py 42 -10.197983 2 C px
44 -9.412553 2 C pz 259 8.584552 10 N py
Vector 145 Occ=0.000000D+00 E= 3.575657D-01
MO Center= -1.2D-01, 8.4D-02, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.344712 1 C s 44 -10.789909 2 C pz
43 9.252640 2 C py 41 -9.184171 2 C s
97 -9.057760 4 C py 233 6.555114 9 C pz
403 5.637849 16 C px 341 -5.312980 13 C pz
402 -4.910100 16 C s 260 -4.241080 10 N pz
Vector 146 Occ=0.000000D+00 E= 3.609935D-01
MO Center= -6.2D-02, -4.0D-01, -2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 14.164663 2 C px 233 -11.435156 9 C pz
96 -8.592623 4 C px 429 -8.525215 17 N s
341 7.350962 13 C pz 260 6.441580 10 N pz
404 -6.229185 16 C py 98 -5.661879 4 C pz
205 -5.233696 8 C py 44 4.832384 2 C pz
Vector 147 Occ=0.000000D+00 E= 3.676207D-01
MO Center= -5.9D-01, 7.3D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.041531 4 C pz 122 -6.934389 5 N s
233 5.823293 9 C pz 431 -5.830142 17 N py
97 -5.440105 4 C py 206 -5.329871 8 C pz
403 5.127332 16 C px 43 -4.851837 2 C py
404 4.860766 16 C py 341 -4.826235 13 C pz
Vector 148 Occ=0.000000D+00 E= 3.701699D-01
MO Center= 2.7D-02, -1.6D-01, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.920604 1 C s 44 -13.913870 2 C pz
341 -9.141570 13 C pz 41 -8.568796 2 C s
405 7.679219 16 C pz 97 7.628376 4 C py
404 7.653550 16 C py 340 -7.366667 13 C py
43 -7.051999 2 C py 124 -6.866382 5 N py
Vector 149 Occ=0.000000D+00 E= 3.724736D-01
MO Center= -4.5D-02, 2.5D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 8.362546 8 C px 403 -8.392218 16 C px
231 -7.979684 9 C px 340 -7.539701 13 C py
405 -7.175008 16 C pz 43 -7.047138 2 C py
206 -6.736083 8 C pz 44 6.463906 2 C pz
430 6.027364 17 N px 404 5.462642 16 C py
Vector 150 Occ=0.000000D+00 E= 3.809238D-01
MO Center= -1.3D-01, 7.1D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.986689 1 C s 44 -14.661612 2 C pz
43 9.353840 2 C py 41 -7.677527 2 C s
257 -6.147313 10 N s 340 -5.286348 13 C py
206 -4.924755 8 C pz 341 -4.787317 13 C pz
97 -4.657205 4 C py 15 -4.592305 1 C px
Vector 151 Occ=0.000000D+00 E= 3.895422D-01
MO Center= -2.6D-01, -3.0D-01, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -9.892690 16 C py 42 9.152139 2 C px
431 8.339295 17 N py 96 -7.302895 4 C px
257 -6.874595 10 N s 483 -6.734040 19 O s
125 -6.381603 5 N pz 403 -5.983725 16 C px
14 -5.887076 1 C s 122 -5.805153 5 N s
Vector 152 Occ=0.000000D+00 E= 3.942784D-01
MO Center= -6.3D-01, -4.1D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.167685 1 C s 44 -17.771765 2 C pz
41 -12.670200 2 C s 122 10.998955 5 N s
429 8.427396 17 N s 402 -8.361182 16 C s
124 -8.133019 5 N py 230 -7.830046 9 C s
97 7.355032 4 C py 203 -7.170339 8 C s
Vector 153 Occ=0.000000D+00 E= 3.995860D-01
MO Center= -6.4D-01, -4.2D-01, 3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 11.285470 17 N s 205 9.409614 8 C py
42 -9.283944 2 C px 233 8.632469 9 C pz
97 -7.771899 4 C py 125 -7.168124 5 N pz
41 -7.073892 2 C s 231 -6.715460 9 C px
257 6.294208 10 N s 98 5.857527 4 C pz
Vector 154 Occ=0.000000D+00 E= 4.046430D-01
MO Center= -5.3D-01, 8.3D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 13.518143 17 N s 432 11.104215 17 N pz
456 -9.442661 18 O s 44 9.143474 2 C pz
341 8.559529 13 C pz 405 -7.939746 16 C pz
404 -7.771916 16 C py 97 6.803534 4 C py
233 -6.798842 9 C pz 98 -6.495373 4 C pz
Vector 155 Occ=0.000000D+00 E= 4.129518D-01
MO Center= -7.3D-01, 1.5D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.302750 5 N s 44 8.969232 2 C pz
14 -6.605125 1 C s 231 -5.653725 9 C px
97 5.618846 4 C py 339 4.927822 13 C px
124 -4.841171 5 N py 204 4.864968 8 C px
149 -4.818313 6 O s 403 -4.722806 16 C px
Vector 156 Occ=0.000000D+00 E= 4.192589D-01
MO Center= -2.1D-01, -7.8D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 14.472569 2 C pz 257 -12.729901 10 N s
14 -9.716237 1 C s 122 8.935420 5 N s
284 8.721672 11 O s 149 -8.343863 6 O s
404 7.972803 16 C py 205 6.082895 8 C py
340 -5.568244 13 C py 125 -5.462126 5 N pz
Vector 157 Occ=0.000000D+00 E= 4.220647D-01
MO Center= 4.3D-01, 6.0D-01, -6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 13.855308 17 N s 404 -12.411463 16 C py
14 -11.523452 1 C s 43 10.376033 2 C py
122 9.373453 5 N s 375 -9.092491 15 O s
483 -8.380807 19 O s 431 7.446505 17 N py
339 -7.340315 13 C px 233 6.500327 9 C pz
Vector 158 Occ=0.000000D+00 E= 4.291220D-01
MO Center= 5.7D-01, 5.5D-01, -6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.002041 10 N s 122 8.869903 5 N s
14 7.707623 1 C s 233 6.888875 9 C pz
43 6.622936 2 C py 231 -5.777879 9 C px
41 -5.676153 2 C s 176 -5.439441 7 O s
260 -5.422163 10 N pz 405 -5.245069 16 C pz
Vector 159 Occ=0.000000D+00 E= 4.332217D-01
MO Center= 5.7D-01, 7.7D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 18.713495 10 N s 233 16.378566 9 C pz
429 -15.470230 17 N s 231 -11.982625 9 C px
44 10.770921 2 C pz 403 -10.695008 16 C px
14 -9.970036 1 C s 456 9.924744 18 O s
284 -9.535146 11 O s 260 -8.879235 10 N pz
Vector 160 Occ=0.000000D+00 E= 4.409711D-01
MO Center= -5.1D-01, 5.1D-01, 9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.478155 1 C s 44 -18.173612 2 C pz
429 18.033004 17 N s 68 16.016742 3 O s
257 -14.514376 10 N s 405 -13.149007 16 C pz
41 -12.339228 2 C s 233 -10.653171 9 C pz
43 -10.055936 2 C py 529 -8.265039 23 H s
Vector 161 Occ=0.000000D+00 E= 4.545306D-01
MO Center= -6.9D-01, -1.2D+00, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 38.409262 5 N s 176 -14.849383 7 O s
149 -11.273615 6 O s 97 10.172740 4 C py
98 -9.830975 4 C pz 41 -8.562543 2 C s
375 8.290479 15 O s 230 -6.416541 9 C s
402 -6.322392 16 C s 341 6.071422 13 C pz
Vector 162 Occ=0.000000D+00 E= 4.577273D-01
MO Center= -1.9D-02, 3.8D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 19.814065 10 N s 429 16.498744 17 N s
14 15.951767 1 C s 68 13.810846 3 O s
41 -13.564392 2 C s 233 12.442665 9 C pz
405 -10.151161 16 C pz 375 -9.926078 15 O s
284 -8.978382 11 O s 402 -8.869483 16 C s
Vector 163 Occ=0.000000D+00 E= 4.643930D-01
MO Center= -5.5D-02, 3.3D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 33.535444 17 N s 122 -22.066699 5 N s
405 -17.428086 16 C pz 97 -14.946827 4 C py
456 -12.238013 18 O s 341 11.011267 13 C pz
404 -10.514205 16 C py 483 -9.958098 19 O s
149 9.165490 6 O s 375 8.988010 15 O s
Vector 164 Occ=0.000000D+00 E= 4.686890D-01
MO Center= -1.7D-02, -8.6D-02, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 14.002747 5 N s 68 -10.241704 3 O s
97 9.366469 4 C py 257 -8.684692 10 N s
311 6.100083 12 O s 529 6.091377 23 H s
96 5.698458 4 C px 176 -4.967416 7 O s
375 -4.813478 15 O s 42 -4.654614 2 C px
Vector 165 Occ=0.000000D+00 E= 4.840490D-01
MO Center= -2.3D-02, 2.7D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -11.386736 5 N pz 257 -11.372136 10 N s
14 11.012542 1 C s 429 -10.878307 17 N s
483 10.511743 19 O s 149 -9.745271 6 O s
176 8.087386 7 O s 311 6.832572 12 O s
44 -6.717102 2 C pz 432 6.628351 17 N pz
Vector 166 Occ=0.000000D+00 E= 4.892082D-01
MO Center= 3.2D-01, 2.2D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.376649 10 N s 483 12.598287 19 O s
430 -8.828405 17 N px 432 8.649097 17 N pz
456 -8.305352 18 O s 431 -6.622264 17 N py
311 -6.523620 12 O s 43 -5.750098 2 C py
122 4.728723 5 N s 41 -4.568925 2 C s
Vector 167 Occ=0.000000D+00 E= 5.031834D-01
MO Center= -2.3D-01, -1.3D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 -8.906799 19 O s 14 8.791047 1 C s
44 -8.335044 2 C pz 125 -8.371286 5 N pz
68 8.227216 3 O s 429 7.967515 17 N s
149 -7.559263 6 O s 341 -7.359042 13 C pz
176 7.303107 7 O s 233 7.220480 9 C pz
Vector 168 Occ=0.000000D+00 E= 5.056050D-01
MO Center= 5.1D-02, -4.6D-01, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -16.422746 7 O s 429 -15.916035 17 N s
125 15.147274 5 N pz 97 12.819193 4 C py
483 11.906183 19 O s 284 11.017444 11 O s
206 10.018412 8 C pz 259 -10.006905 10 N py
98 -9.939344 4 C pz 149 9.825548 6 O s
Vector 169 Occ=0.000000D+00 E= 5.198270D-01
MO Center= 8.5D-01, -5.8D-02, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 17.009334 10 N py 311 16.990392 12 O s
284 -16.337358 11 O s 14 12.550832 1 C s
456 11.050046 18 O s 122 9.148090 5 N s
402 -6.006695 16 C s 68 5.776386 3 O s
483 -5.464037 19 O s 232 -5.393661 9 C py
Vector 170 Occ=0.000000D+00 E= 5.336800D-01
MO Center= 3.8D-01, -5.1D-01, -5.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.117880 10 N s 233 7.082980 9 C pz
68 6.634180 3 O s 231 -6.293634 9 C px
199 -6.131666 8 C s 311 -5.130128 12 O s
456 4.726587 18 O s 122 4.325591 5 N s
404 3.891045 16 C py 529 -3.822197 23 H s
Vector 171 Occ=0.000000D+00 E= 5.347038D-01
MO Center= -4.9D-01, -7.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 15.146824 7 O s 125 -12.695341 5 N pz
149 -10.386853 6 O s 429 -9.247283 17 N s
122 -7.056289 5 N s 257 6.692707 10 N s
233 6.605588 9 C pz 311 -6.464209 12 O s
43 -6.376786 2 C py 98 6.232466 4 C pz
Vector 172 Occ=0.000000D+00 E= 5.426290D-01
MO Center= -1.7D-01, -1.2D-01, 7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 26.301663 17 N s 122 14.051858 5 N s
483 -13.974515 19 O s 14 12.963734 1 C s
149 -12.849206 6 O s 405 -11.552668 16 C pz
96 7.176727 4 C px 404 -6.946774 16 C py
97 6.647733 4 C py 284 6.405934 11 O s
Vector 173 Occ=0.000000D+00 E= 5.593542D-01
MO Center= 5.1D-01, -1.7D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 16.483786 19 O s 284 -13.932611 11 O s
259 13.223638 10 N py 311 12.739118 12 O s
149 -12.593964 6 O s 429 -11.836806 17 N s
125 -9.092018 5 N pz 430 -9.124817 17 N px
456 -8.550717 18 O s 432 8.065935 17 N pz
Vector 174 Occ=0.000000D+00 E= 5.682146D-01
MO Center= 1.5D-01, 1.2D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.996537 10 N s 233 8.483850 9 C pz
42 -7.315470 2 C px 456 -6.940296 18 O s
311 -6.302067 12 O s 44 -5.838738 2 C pz
96 5.153564 4 C px 149 4.914282 6 O s
429 4.318010 17 N s 176 -4.215493 7 O s
Vector 175 Occ=0.000000D+00 E= 5.737060D-01
MO Center= -3.3D-01, -5.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 15.156864 7 O s 125 -12.069726 5 N pz
149 -11.063174 6 O s 43 -9.612538 2 C py
257 -7.194023 10 N s 483 6.412440 19 O s
124 -6.321687 5 N py 456 -6.297496 18 O s
341 4.963690 13 C pz 122 -4.490903 5 N s
Vector 176 Occ=0.000000D+00 E= 5.787345D-01
MO Center= 3.6D-04, 1.3D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.053499 2 C py 284 -6.009228 11 O s
404 -5.876140 16 C py 176 -5.408830 7 O s
125 5.368722 5 N pz 149 5.360351 6 O s
14 -5.121243 1 C s 259 4.881597 10 N py
549 -4.344080 25 H s 311 4.021756 12 O s
Vector 177 Occ=0.000000D+00 E= 5.844992D-01
MO Center= 1.3D-01, -7.9D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 14.939118 17 N s 259 14.217341 10 N py
456 -12.528520 18 O s 311 11.733788 12 O s
341 10.596432 13 C pz 284 -9.765802 11 O s
404 -9.764629 16 C py 432 9.130095 17 N pz
405 -8.371203 16 C pz 340 7.903986 13 C py
Vector 178 Occ=0.000000D+00 E= 5.977469D-01
MO Center= 3.0D-01, 4.2D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 15.464810 18 O s 429 -12.890666 17 N s
432 -9.979452 17 N pz 14 -9.361090 1 C s
430 8.082342 17 N px 405 7.687339 16 C pz
341 -6.696101 13 C pz 483 -5.636500 19 O s
41 5.108656 2 C s 404 3.998429 16 C py
Vector 179 Occ=0.000000D+00 E= 6.082365D-01
MO Center= 1.8D-02, 1.2D-01, 1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.485462 5 N s 97 6.344209 4 C py
149 -6.310011 6 O s 44 6.112579 2 C pz
96 4.712460 4 C px 456 -4.572670 18 O s
14 -3.947536 1 C s 529 -3.875320 23 H s
12 -3.811668 1 C py 98 -3.473991 4 C pz
Vector 180 Occ=0.000000D+00 E= 6.100103D-01
MO Center= 2.9D-01, -2.6D-01, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 9.804593 18 O s 483 -8.593935 19 O s
430 7.141914 17 N px 432 -7.154678 17 N pz
44 5.584005 2 C pz 14 -5.447864 1 C s
403 -5.413787 16 C px 122 -3.965980 5 N s
259 -3.872748 10 N py 149 3.797542 6 O s
Vector 181 Occ=0.000000D+00 E= 6.142202D-01
MO Center= -1.7D-01, 5.1D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.570188 5 N s 44 5.542697 2 C pz
14 -5.382552 1 C s 529 -5.230307 23 H s
176 -5.018283 7 O s 549 4.051903 25 H s
43 3.426172 2 C py 483 3.155750 19 O s
42 2.989068 2 C px 41 2.973531 2 C s
Vector 182 Occ=0.000000D+00 E= 6.346991D-01
MO Center= 3.0D-01, -2.1D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.500331 2 C py 68 -6.045424 3 O s
259 5.647243 10 N py 529 5.070252 23 H s
311 4.258709 12 O s 14 -4.106916 1 C s
284 -3.470685 11 O s 340 3.336928 13 C py
404 -3.313501 16 C py 405 3.254078 16 C pz
Vector 183 Occ=0.000000D+00 E= 6.374714D-01
MO Center= 3.9D-01, 1.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 9.392369 16 C pz 429 -9.119717 17 N s
14 -6.800633 1 C s 44 -5.074850 2 C pz
483 5.062645 19 O s 341 -4.742612 13 C pz
404 4.226981 16 C py 529 -3.910029 23 H s
402 3.798258 16 C s 403 3.692162 16 C px
Vector 184 Occ=0.000000D+00 E= 6.503985D-01
MO Center= -1.5D-01, -1.1D-01, 7.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.953014 1 C s 43 7.591335 2 C py
97 -7.502134 4 C py 430 7.385917 17 N px
483 -7.224186 19 O s 456 6.750104 18 O s
68 6.589106 3 O s 233 5.345290 9 C pz
432 -4.693335 17 N pz 41 -4.426544 2 C s
Vector 185 Occ=0.000000D+00 E= 6.533450D-01
MO Center= 4.5D-01, 5.1D-02, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.617299 1 C s 257 -6.921431 10 N s
41 -6.544662 2 C s 42 -6.158574 2 C px
456 -5.925423 18 O s 205 4.677149 8 C py
43 4.280008 2 C py 429 4.212530 17 N s
44 -4.152206 2 C pz 549 -4.000463 25 H s
Vector 186 Occ=0.000000D+00 E= 6.580017D-01
MO Center= 4.4D-01, -6.3D-02, 3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 11.666469 17 N s 14 9.561260 1 C s
122 8.313562 5 N s 257 8.033638 10 N s
405 -6.866723 16 C pz 231 -6.545458 9 C px
41 -5.908872 2 C s 204 5.383658 8 C px
529 -5.275506 23 H s 339 5.115224 13 C px
Vector 187 Occ=0.000000D+00 E= 6.636315D-01
MO Center= 1.1D-01, 7.9D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.816975 1 C s 125 -8.192082 5 N pz
176 8.206238 7 O s 205 6.271336 8 C py
259 6.251600 10 N py 204 5.688351 8 C px
44 -5.612375 2 C pz 206 -5.596417 8 C pz
284 -5.574668 11 O s 429 5.264116 17 N s
Vector 188 Occ=0.000000D+00 E= 6.785736D-01
MO Center= 4.9D-01, 6.4D-02, -6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.080970 1 C s 122 7.874029 5 N s
44 -6.954024 2 C pz 257 6.901560 10 N s
206 -4.467091 8 C pz 205 -4.367534 8 C py
233 3.775281 9 C pz 341 -3.656880 13 C pz
41 -3.630143 2 C s 405 3.376542 16 C pz
Vector 189 Occ=0.000000D+00 E= 6.846428D-01
MO Center= -2.9D-01, -1.6D-01, 7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.779434 1 C s 257 9.578768 10 N s
529 8.475805 23 H s 429 8.320863 17 N s
41 -7.328984 2 C s 122 7.274714 5 N s
402 -5.485239 16 C s 199 -5.192776 8 C s
68 -4.690128 3 O s 233 4.547511 9 C pz
Vector 190 Occ=0.000000D+00 E= 6.921808D-01
MO Center= 4.7D-01, 2.1D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 13.075795 5 N s 98 -6.726100 4 C pz
97 5.497369 4 C py 354 -5.486856 14 H s
96 4.941425 4 C px 41 -4.906266 2 C s
335 4.922314 13 C px 42 -4.257043 2 C px
176 -4.258932 7 O s 405 -4.162037 16 C pz
Vector 191 Occ=0.000000D+00 E= 7.028533D-01
MO Center= 5.4D-01, 2.3D-01, 6.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.456958 13 C px 42 7.375179 2 C px
97 6.661795 4 C py 403 -6.217981 16 C px
499 -5.265963 20 H s 41 5.238111 2 C s
233 -5.143962 9 C pz 354 -4.866046 14 H s
257 -4.818956 10 N s 43 -4.579047 2 C py
Vector 192 Occ=0.000000D+00 E= 7.121780D-01
MO Center= 3.2D-01, 4.1D-02, -2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.943462 1 C s 429 -5.511092 17 N s
228 -4.720145 9 C py 334 4.188631 13 C s
257 -4.045819 10 N s 483 3.760714 19 O s
91 -3.609614 4 C s 336 -3.621170 13 C py
339 -3.373786 13 C px 259 3.333052 10 N py
Vector 193 Occ=0.000000D+00 E= 7.158352D-01
MO Center= -3.6D-01, -1.6D-01, 3.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 12.052840 17 N s 529 -7.598978 23 H s
456 -6.652765 18 O s 125 6.539220 5 N pz
68 6.099471 3 O s 233 -5.979652 9 C pz
432 5.418354 17 N pz 430 -5.163052 17 N px
41 -5.048168 2 C s 206 5.046799 8 C pz
Vector 194 Occ=0.000000D+00 E= 7.294097D-01
MO Center= 2.5D-01, 1.2D-01, 9.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.878525 1 C s 206 -5.858586 8 C pz
122 5.538316 5 N s 42 4.796789 2 C px
284 -4.534725 11 O s 204 4.388219 8 C px
259 4.406504 10 N py 339 -4.258206 13 C px
429 4.115825 17 N s 226 3.904925 9 C s
Vector 195 Occ=0.000000D+00 E= 7.368390D-01
MO Center= -1.4D-01, -8.7D-01, -1.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.181589 5 N s 205 8.769228 8 C py
42 -7.686075 2 C px 43 7.266147 2 C py
529 6.638098 23 H s 41 -6.355526 2 C s
429 5.713911 17 N s 201 5.156082 8 C py
98 -5.096077 4 C pz 14 5.044020 1 C s
Vector 196 Occ=0.000000D+00 E= 7.514602D-01
MO Center= -3.6D-01, 1.4D-01, 1.6D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.056434 1 C s 44 -7.549969 2 C pz
122 -5.992036 5 N s 43 -5.837452 2 C py
68 5.662330 3 O s 41 -5.615432 2 C s
401 -5.170593 16 C pz 404 4.956094 16 C py
39 4.054910 2 C py 334 -4.003608 13 C s
Vector 197 Occ=0.000000D+00 E= 7.661012D-01
MO Center= 3.0D-01, -1.3D-02, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.020490 1 C s 42 -10.236132 2 C px
429 10.162033 17 N s 403 9.420883 16 C px
41 -8.809595 2 C s 68 6.767303 3 O s
122 6.355337 5 N s 96 5.803727 4 C px
44 -5.615415 2 C pz 43 5.445744 2 C py
Vector 198 Occ=0.000000D+00 E= 7.821424D-01
MO Center= -1.0D-01, -2.9D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.426357 1 C s 41 -11.030732 2 C s
44 -8.097909 2 C pz 42 -6.824363 2 C px
402 -6.759836 16 C s 404 6.229895 16 C py
203 -4.562803 8 C s 257 4.544398 10 N s
230 -4.367287 9 C s 122 4.089079 5 N s
Vector 199 Occ=0.000000D+00 E= 7.967541D-01
MO Center= -9.3D-02, 2.0D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.904615 1 C s 429 14.421521 17 N s
41 -12.500103 2 C s 402 -7.850996 16 C s
44 -6.791548 2 C pz 400 -6.572554 16 C py
42 -6.003183 2 C px 398 -5.663238 16 C s
257 5.566110 10 N s 122 5.380765 5 N s
Vector 200 Occ=0.000000D+00 E= 8.089885D-01
MO Center= -2.6D-02, 2.4D-02, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.260515 8 C s 43 -7.885807 2 C py
14 -5.878582 1 C s 97 5.028119 4 C py
429 4.458378 17 N s 205 -3.043137 8 C py
257 -3.019669 10 N s 10 -2.942036 1 C s
228 2.872427 9 C py 375 -2.865753 15 O s
Vector 201 Occ=0.000000D+00 E= 8.144343D-01
MO Center= 5.8D-01, 8.9D-02, -7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -10.596102 10 N s 226 10.283573 9 C s
429 10.204634 17 N s 398 -8.269373 16 C s
122 -4.998637 5 N s 37 -4.708947 2 C s
400 -4.516339 16 C py 529 3.828897 23 H s
425 3.794007 17 N s 483 -3.749343 19 O s
Vector 202 Occ=0.000000D+00 E= 8.193216D-01
MO Center= 5.9D-02, -7.0D-01, 5.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.376375 1 C s 44 -5.734076 2 C pz
226 -5.698151 9 C s 91 5.655330 4 C s
122 -5.394531 5 N s 41 -5.264509 2 C s
199 4.851245 8 C s 17 -4.683639 1 C pz
228 4.126697 9 C py 205 -4.019625 8 C py
Vector 203 Occ=0.000000D+00 E= 8.305653D-01
MO Center= 4.4D-02, -5.9D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.563234 1 C s 122 10.156987 5 N s
226 8.491694 9 C s 91 -8.159434 4 C s
93 7.071370 4 C py 257 -6.613484 10 N s
398 6.194821 16 C s 42 -5.850632 2 C px
41 -5.055475 2 C s 429 -4.829535 17 N s
Vector 204 Occ=0.000000D+00 E= 8.462418D-01
MO Center= -9.2D-02, -6.6D-01, -2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.136134 4 C py 226 -6.484403 9 C s
14 -5.948180 1 C s 122 5.914576 5 N s
257 5.576634 10 N s 91 -4.636362 4 C s
118 4.075426 5 N s 97 3.409291 4 C py
92 3.028880 4 C px 233 2.943410 9 C pz
Vector 205 Occ=0.000000D+00 E= 8.524643D-01
MO Center= 5.4D-01, 2.9D-01, -4.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 9.760394 17 N s 400 -6.851487 16 C py
334 -6.124033 13 C s 228 6.091706 9 C py
336 5.150259 13 C py 14 4.705597 1 C s
229 4.715798 9 C pz 425 4.606737 17 N s
41 -4.047067 2 C s 402 -3.596297 16 C s
Vector 206 Occ=0.000000D+00 E= 8.644426D-01
MO Center= 2.1D-01, 3.4D-01, 4.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 6.435349 16 C s 429 -5.425760 17 N s
334 -4.589884 13 C s 405 4.207737 16 C pz
10 4.103842 1 C s 14 3.812760 1 C s
341 -3.424097 13 C pz 228 3.335376 9 C py
403 3.187814 16 C px 404 2.951166 16 C py
Vector 207 Occ=0.000000D+00 E= 8.778358D-01
MO Center= -3.7D-01, -9.6D-01, 3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.811768 1 C s 199 -8.778595 8 C s
91 7.341015 4 C s 43 6.923901 2 C py
41 -5.272771 2 C s 97 -5.285491 4 C py
42 -5.183018 2 C px 96 4.577290 4 C px
94 -3.962910 4 C pz 405 -3.409416 16 C pz
Vector 208 Occ=0.000000D+00 E= 8.872194D-01
MO Center= 3.7D-01, 2.1D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.761562 8 C s 405 6.029780 16 C pz
341 -5.925121 13 C pz 91 -5.405394 4 C s
231 5.349113 9 C px 204 -5.093445 8 C px
259 -4.529391 10 N py 176 -4.380695 7 O s
432 -3.957351 17 N pz 96 3.837125 4 C px
Vector 209 Occ=0.000000D+00 E= 8.913744D-01
MO Center= 9.0D-01, -8.5D-02, -8.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 6.166199 16 C s 199 -5.092628 8 C s
231 -4.608683 9 C px 122 3.394979 5 N s
226 3.241209 9 C s 91 3.170658 4 C s
204 2.842433 8 C px 258 2.581042 10 N px
14 2.479005 1 C s 401 2.374113 16 C pz
Vector 210 Occ=0.000000D+00 E= 8.963368D-01
MO Center= -7.4D-01, -6.5D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.791864 4 C px 44 -4.739403 2 C pz
14 4.603348 1 C s 68 3.817736 3 O s
42 -3.685155 2 C px 97 -3.671748 4 C py
257 -3.645958 10 N s 398 -3.504690 16 C s
91 -3.471747 4 C s 401 2.745520 16 C pz
Vector 211 Occ=0.000000D+00 E= 9.061834D-01
MO Center= 3.1D-02, 4.5D-01, 7.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.911636 1 C s 44 -6.543551 2 C pz
91 -5.587845 4 C s 199 5.510742 8 C s
122 -5.255860 5 N s 226 -5.272384 9 C s
403 4.932416 16 C px 398 -4.467805 16 C s
42 -4.431485 2 C px 40 -4.035310 2 C pz
Vector 212 Occ=0.000000D+00 E= 9.126999D-01
MO Center= 1.1D-01, -2.7D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 6.339353 16 C s 405 -4.316560 16 C pz
10 -3.358591 1 C s 334 -3.212238 13 C s
341 3.131616 13 C pz 403 -2.990793 16 C px
40 2.559388 2 C pz 429 2.564269 17 N s
44 2.550639 2 C pz 226 -2.372672 9 C s
Vector 213 Occ=0.000000D+00 E= 9.224467D-01
MO Center= 1.9D-01, -3.3D-03, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.667453 5 N s 43 5.285182 2 C py
14 4.572068 1 C s 257 -4.311730 10 N s
228 -4.275418 9 C py 403 3.605987 16 C px
398 3.452818 16 C s 97 -3.343171 4 C py
42 -3.195996 2 C px 337 -3.007799 13 C pz
Vector 214 Occ=0.000000D+00 E= 9.308149D-01
MO Center= -3.6D-01, -1.0D+00, 5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.990199 8 C s 122 8.278380 5 N s
43 6.175045 2 C py 404 -5.052066 16 C py
94 4.164208 4 C pz 37 -3.909389 2 C s
176 -3.854275 7 O s 284 -3.455168 11 O s
42 3.416294 2 C px 226 -3.276705 9 C s
Vector 215 Occ=0.000000D+00 E= 9.392722D-01
MO Center= 3.9D-01, 2.4D-01, -6.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.257926 1 C s 257 -4.120695 10 N s
429 4.059973 17 N s 375 3.622854 15 O s
233 3.330746 9 C pz 41 -3.172115 2 C s
226 -3.158623 9 C s 334 3.144402 13 C s
37 -2.900772 2 C s 398 -2.913955 16 C s
Vector 216 Occ=0.000000D+00 E= 9.465495D-01
MO Center= 4.2D-01, 5.4D-01, -6.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -5.642799 16 C s 257 5.213165 10 N s
91 -4.661283 4 C s 199 4.079603 8 C s
339 -3.285737 13 C px 483 3.250517 19 O s
341 2.981378 13 C pz 14 -2.938995 1 C s
94 2.903701 4 C pz 401 -2.682267 16 C pz
Vector 217 Occ=0.000000D+00 E= 9.542614D-01
MO Center= -5.7D-01, -4.6D-01, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.610188 1 C s 37 -5.207339 2 C s
122 -4.608924 5 N s 204 -3.321231 8 C px
14 3.077614 1 C s 149 3.088030 6 O s
123 -2.987078 5 N px 398 2.989755 16 C s
96 2.902158 4 C px 94 2.822357 4 C pz
Vector 218 Occ=0.000000D+00 E= 9.822512D-01
MO Center= -1.5D-01, 2.5D-01, 7.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.916806 1 C s 44 -10.796718 2 C pz
403 7.957246 16 C px 429 7.541882 17 N s
41 -7.149019 2 C s 42 -5.266315 2 C px
430 -5.086077 17 N px 456 -4.105303 18 O s
402 -4.079993 16 C s 68 3.702157 3 O s
Vector 219 Occ=0.000000D+00 E= 9.904494D-01
MO Center= 2.0D-02, 9.9D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.737147 1 C s 122 6.769914 5 N s
98 -4.696600 4 C pz 199 -3.956300 8 C s
96 3.812107 4 C px 125 3.713713 5 N pz
43 3.611243 2 C py 10 3.565252 1 C s
176 -3.535519 7 O s 41 -3.347904 2 C s
Vector 220 Occ=0.000000D+00 E= 9.976306D-01
MO Center= 2.4D-01, 6.5D-01, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 10.322469 17 N s 199 -7.146157 8 C s
226 6.798514 9 C s 42 -5.570352 2 C px
91 4.750967 4 C s 257 3.818017 10 N s
10 -3.688512 1 C s 483 -3.651052 19 O s
40 3.548575 2 C pz 341 -3.396910 13 C pz
Vector 221 Occ=0.000000D+00 E= 1.008485D+00
MO Center= 4.9D-03, -2.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 7.832629 4 C s 199 -7.499631 8 C s
226 7.157821 9 C s 334 -5.641913 13 C s
201 -4.547801 8 C py 122 4.354379 5 N s
429 -3.541776 17 N s 93 3.389415 4 C py
337 -3.380182 13 C pz 398 3.209619 16 C s
Vector 222 Occ=0.000000D+00 E= 1.019215D+00
MO Center= 5.8D-02, -2.1D-01, -5.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 7.243545 4 C s 199 -7.266034 8 C s
226 5.664056 9 C s 37 -4.039757 2 C s
201 -3.824492 8 C py 40 3.299667 2 C pz
334 -2.959350 13 C s 122 2.920714 5 N s
43 2.757994 2 C py 233 2.691046 9 C pz
Vector 223 Occ=0.000000D+00 E= 1.029980D+00
MO Center= 1.0D-01, -5.1D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -3.981863 13 C s 10 3.956879 1 C s
226 3.221667 9 C s 38 -2.960332 2 C px
40 -2.836563 2 C pz 98 2.625038 4 C pz
257 -2.529586 10 N s 228 2.324694 9 C py
97 2.255107 4 C py 93 -2.243530 4 C py
Vector 224 Occ=0.000000D+00 E= 1.041277D+00
MO Center= 1.0D-02, -7.6D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.344210 13 C s 199 6.030818 8 C s
398 -5.922920 16 C s 91 -5.756730 4 C s
226 -5.162933 9 C s 257 -4.550055 10 N s
429 -4.006451 17 N s 401 3.593936 16 C pz
337 3.440563 13 C pz 201 3.394443 8 C py
Vector 225 Occ=0.000000D+00 E= 1.052707D+00
MO Center= -1.6D-01, -3.5D-01, 4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 8.417479 17 N s 38 -3.936964 2 C px
42 -3.350526 2 C px 226 -2.933666 9 C s
201 2.804116 8 C py 37 2.599871 2 C s
64 -2.591612 3 O s 68 -2.483923 3 O s
200 2.482824 8 C px 334 2.470574 13 C s
Vector 226 Occ=0.000000D+00 E= 1.058001D+00
MO Center= 1.2D-01, 1.8D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -7.755021 8 C s 91 7.645816 4 C s
226 7.009267 9 C s 37 -5.497469 2 C s
398 4.974182 16 C s 257 4.451953 10 N s
122 4.384972 5 N s 335 3.818917 13 C px
41 -3.680012 2 C s 402 -3.458564 16 C s
Vector 227 Occ=0.000000D+00 E= 1.061633D+00
MO Center= 8.8D-03, -5.0D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.612574 1 C s 44 -5.165748 2 C pz
334 -4.757391 13 C s 226 3.566972 9 C s
41 -3.169669 2 C s 429 2.760337 17 N s
10 2.554738 1 C s 91 -2.539694 4 C s
40 -2.519153 2 C pz 402 -2.420442 16 C s
Vector 228 Occ=0.000000D+00 E= 1.073237D+00
MO Center= -4.1D-01, -6.4D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.732621 3 O s 118 -4.897196 5 N s
14 4.639916 1 C s 199 -3.278774 8 C s
405 -3.294570 16 C pz 529 -3.194069 23 H s
41 -3.170558 2 C s 37 -2.836629 2 C s
334 2.846335 13 C s 204 2.824459 8 C px
Vector 229 Occ=0.000000D+00 E= 1.081782D+00
MO Center= 1.6D-01, 3.5D-01, 5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 5.985532 17 N s 456 -3.678110 18 O s
375 -2.936195 15 O s 337 -2.615938 13 C pz
37 2.495231 2 C s 233 2.378191 9 C pz
257 2.237877 10 N s 334 2.148345 13 C s
311 -2.028169 12 O s 341 -1.994677 13 C pz
Vector 230 Occ=0.000000D+00 E= 1.092347D+00
MO Center= 3.9D-01, -8.4D-02, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.271152 9 C s 334 -5.128214 13 C s
284 -3.534759 11 O s 14 2.956952 1 C s
257 2.703819 10 N s 253 2.663184 10 N s
176 2.591428 7 O s 398 2.550546 16 C s
429 2.516106 17 N s 118 -2.496739 5 N s
Vector 231 Occ=0.000000D+00 E= 1.095556D+00
MO Center= -3.3D-01, -9.4D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 5.123416 17 N s 341 4.424999 13 C pz
405 -4.174035 16 C pz 375 3.717577 15 O s
311 3.504133 12 O s 456 -2.921064 18 O s
42 -2.839234 2 C px 43 -2.796795 2 C py
337 2.648095 13 C pz 149 -2.504539 6 O s
Vector 232 Occ=0.000000D+00 E= 1.100052D+00
MO Center= -1.1D-01, 8.9D-01, 8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 4.670842 17 N s 14 4.511822 1 C s
44 -4.329100 2 C pz 456 -3.923462 18 O s
41 -2.947531 2 C s 38 2.513888 2 C px
199 2.407888 8 C s 401 -2.408672 16 C pz
118 -2.106843 5 N s 176 2.025061 7 O s
Vector 233 Occ=0.000000D+00 E= 1.102418D+00
MO Center= 2.4D-01, 5.9D-02, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.029694 8 C s 91 -4.592119 4 C s
68 4.283163 3 O s 404 4.159280 16 C py
43 -3.992868 2 C py 226 -3.937493 9 C s
14 3.903818 1 C s 401 -3.712422 16 C pz
483 3.529157 19 O s 340 -3.091831 13 C py
Vector 234 Occ=0.000000D+00 E= 1.110643D+00
MO Center= 3.6D-01, 3.8D-02, -5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 5.612357 16 C pz 429 -5.588841 17 N s
44 -4.745670 2 C pz 341 -4.128919 13 C pz
401 -3.877172 16 C pz 337 -3.221872 13 C pz
199 3.172088 8 C s 403 2.760189 16 C px
122 -2.732009 5 N s 176 2.680792 7 O s
Vector 235 Occ=0.000000D+00 E= 1.116357D+00
MO Center= 4.3D-01, -6.3D-01, -8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.221234 8 C s 311 -4.078592 12 O s
122 -3.618010 5 N s 98 3.469276 4 C pz
226 -3.326474 9 C s 334 3.293764 13 C s
43 -3.196017 2 C py 255 -2.910243 10 N py
404 2.920373 16 C py 44 -2.773698 2 C pz
Vector 236 Occ=0.000000D+00 E= 1.124801D+00
MO Center= 4.5D-01, 7.3D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.372885 11 O s 405 -2.867029 16 C pz
44 2.795046 2 C pz 39 -2.578752 2 C py
122 2.382386 5 N s 231 2.230284 9 C px
233 -2.207735 9 C pz 341 2.217990 13 C pz
38 -2.195701 2 C px 257 -2.205031 10 N s
Vector 237 Occ=0.000000D+00 E= 1.126351D+00
MO Center= -6.6D-01, -7.5D-01, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.339827 1 C s 97 -5.805487 4 C py
41 -5.054064 2 C s 43 5.069347 2 C py
405 -4.647047 16 C pz 402 -3.628285 16 C s
124 3.056429 5 N py 205 2.975371 8 C py
341 2.974411 13 C pz 429 2.860539 17 N s
Vector 238 Occ=0.000000D+00 E= 1.129696D+00
MO Center= 4.3D-01, 4.2D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.795678 4 C s 334 -5.316990 13 C s
375 3.594161 15 O s 199 -3.550726 8 C s
404 -3.557848 16 C py 398 3.092110 16 C s
39 3.071289 2 C py 431 2.979441 17 N py
43 2.963814 2 C py 253 -2.818445 10 N s
Vector 239 Occ=0.000000D+00 E= 1.148364D+00
MO Center= -2.2D-01, -3.0D-01, 5.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 6.901592 17 N s 149 6.439877 6 O s
121 5.157716 5 N pz 176 -5.011565 7 O s
405 -4.049171 16 C pz 125 3.926037 5 N pz
68 3.309751 3 O s 94 -3.270478 4 C pz
91 3.208395 4 C s 284 -3.051933 11 O s
Vector 240 Occ=0.000000D+00 E= 1.154610D+00
MO Center= 1.6D-01, 1.6D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 5.532257 17 N s 483 -4.546235 19 O s
334 -4.464396 13 C s 205 4.021477 8 C py
14 3.907531 1 C s 44 -3.789711 2 C pz
226 3.142474 9 C s 398 3.124862 16 C s
228 3.098515 9 C py 149 2.970059 6 O s
Vector 241 Occ=0.000000D+00 E= 1.160347D+00
MO Center= -1.9D-01, -6.0D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.396857 5 N s 199 -5.815530 8 C s
14 5.212169 1 C s 284 4.895717 11 O s
149 -4.644095 6 O s 97 4.469880 4 C py
42 4.410075 2 C px 233 -4.152930 9 C pz
226 4.023879 9 C s 43 -3.586676 2 C py
Vector 242 Occ=0.000000D+00 E= 1.162697D+00
MO Center= 4.1D-01, -2.2D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.911754 5 N s 429 5.051937 17 N s
176 -4.722766 7 O s 43 4.590221 2 C py
483 -4.153983 19 O s 398 3.800330 16 C s
229 3.588578 9 C pz 91 3.481611 4 C s
125 3.146615 5 N pz 253 3.151550 10 N s
Vector 243 Occ=0.000000D+00 E= 1.168346D+00
MO Center= -6.1D-01, -4.3D-01, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.666216 5 N s 429 -5.278788 17 N s
483 5.283161 19 O s 284 5.076093 11 O s
14 3.949275 1 C s 259 -3.761845 10 N py
176 -3.513847 7 O s 93 -3.277078 4 C py
125 3.141291 5 N pz 98 -2.993942 4 C pz
Vector 244 Occ=0.000000D+00 E= 1.171010D+00
MO Center= 6.2D-01, -4.6D-01, -8.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -9.144420 11 O s 14 8.950285 1 C s
259 8.721198 10 N py 311 7.928138 12 O s
122 6.965398 5 N s 255 5.285311 10 N py
429 4.912361 17 N s 41 -4.856410 2 C s
44 -4.621225 2 C pz 375 -3.903364 15 O s
Vector 245 Occ=0.000000D+00 E= 1.175638D+00
MO Center= -1.1D-01, 5.3D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -4.710117 10 N s 43 4.553585 2 C py
68 -4.550388 3 O s 226 -4.035392 9 C s
311 3.959397 12 O s 40 3.789353 2 C pz
122 3.686583 5 N s 176 -3.658846 7 O s
39 3.549579 2 C py 14 -3.376155 1 C s
Vector 246 Occ=0.000000D+00 E= 1.189826D+00
MO Center= 6.1D-01, 7.8D-02, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.655470 1 C s 405 -9.443692 16 C pz
41 -8.371025 2 C s 429 6.930067 17 N s
402 -5.668691 16 C s 257 5.476959 10 N s
122 5.155230 5 N s 68 4.908561 3 O s
98 -4.508071 4 C pz 203 -3.882113 8 C s
Vector 247 Occ=0.000000D+00 E= 1.197111D+00
MO Center= -1.4D-01, 1.3D-01, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.846913 1 C s 483 4.354377 19 O s
122 4.052518 5 N s 199 3.358776 8 C s
456 -3.356032 18 O s 334 3.301932 13 C s
41 -3.214529 2 C s 398 -3.182670 16 C s
401 3.176368 16 C pz 44 -3.112823 2 C pz
Vector 248 Occ=0.000000D+00 E= 1.204018D+00
MO Center= -3.0D-01, 4.1D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.067912 1 C s 44 -7.365233 2 C pz
456 6.818786 18 O s 149 -5.839066 6 O s
483 -5.695324 19 O s 311 5.100049 12 O s
122 5.038701 5 N s 432 -4.933184 17 N pz
91 -4.837329 4 C s 43 4.012216 2 C py
Vector 249 Occ=0.000000D+00 E= 1.205092D+00
MO Center= -5.8D-01, -1.1D-01, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 10.517808 7 O s 125 -8.181231 5 N pz
122 -7.595213 5 N s 43 -6.394342 2 C py
149 -5.387055 6 O s 37 -5.210004 2 C s
226 -4.767313 9 C s 10 3.986018 1 C s
429 3.940874 17 N s 199 3.890837 8 C s
Vector 250 Occ=0.000000D+00 E= 1.215188D+00
MO Center= -3.4D-01, 5.1D-01, 9.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 3.969414 16 C s 456 -3.933201 18 O s
432 3.595217 17 N pz 44 3.358280 2 C pz
92 3.204018 4 C px 483 3.182489 19 O s
38 -2.926067 2 C px 14 2.849560 1 C s
199 -2.761254 8 C s 334 -2.596261 13 C s
Vector 251 Occ=0.000000D+00 E= 1.220491D+00
MO Center= 4.9D-03, 2.6D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.269223 1 C s 44 -7.895715 2 C pz
91 -5.039192 4 C s 41 -4.721298 2 C s
68 4.546285 3 O s 228 -4.007335 9 C py
257 -3.925216 10 N s 425 -3.920552 17 N s
334 -3.510968 13 C s 149 3.484486 6 O s
Vector 252 Occ=0.000000D+00 E= 1.221355D+00
MO Center= -1.8D-01, 7.0D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.522256 1 C s 429 6.218930 17 N s
91 -5.338819 4 C s 456 -5.182159 18 O s
44 -4.984562 2 C pz 432 4.747470 17 N pz
149 -4.331621 6 O s 41 -4.263527 2 C s
42 -4.043643 2 C px 199 3.388408 8 C s
Vector 253 Occ=0.000000D+00 E= 1.236112D+00
MO Center= 5.9D-03, 2.4D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 9.555296 13 C s 398 -6.563513 16 C s
375 -6.484856 15 O s 429 5.403947 17 N s
122 -5.345807 5 N s 98 4.755381 4 C pz
339 -4.717229 13 C px 335 -4.171554 13 C px
14 -4.016422 1 C s 199 -3.799436 8 C s
Vector 254 Occ=0.000000D+00 E= 1.236775D+00
MO Center= 1.1D-03, 7.0D-01, 7.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 -8.807239 19 O s 334 8.751316 13 C s
429 7.828526 17 N s 37 -6.412614 2 C s
228 -6.143181 9 C py 68 5.467354 3 O s
430 4.841448 17 N px 14 4.538972 1 C s
122 4.055095 5 N s 284 -4.001952 11 O s
Vector 255 Occ=0.000000D+00 E= 1.242869D+00
MO Center= -9.4D-02, -1.3D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 10.869370 9 C s 91 -7.863517 4 C s
334 -6.719089 13 C s 37 6.668887 2 C s
200 -5.995691 8 C px 400 5.542569 16 C py
201 -5.246325 8 C py 429 -5.231319 17 N s
202 5.077752 8 C pz 227 -4.969552 9 C px
Vector 256 Occ=0.000000D+00 E= 1.252961D+00
MO Center= -1.1D-01, 2.5D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.549655 8 C s 228 6.606404 9 C py
259 -6.385036 10 N py 42 5.856081 2 C px
284 5.546453 11 O s 311 -5.547340 12 O s
483 -5.464957 19 O s 68 5.432709 3 O s
429 5.071585 17 N s 405 -4.552747 16 C pz
Vector 257 Occ=0.000000D+00 E= 1.263146D+00
MO Center= 2.1D-01, 6.0D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.657127 1 C s 44 -5.386857 2 C pz
41 -4.860250 2 C s 257 4.694899 10 N s
483 4.395296 19 O s 149 4.356617 6 O s
226 -3.890428 9 C s 429 -3.649456 17 N s
176 -3.528640 7 O s 97 -3.481866 4 C py
Vector 258 Occ=0.000000D+00 E= 1.267304D+00
MO Center= 4.9D-02, 2.0D-01, 3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.913032 2 C s 199 6.208366 8 C s
43 5.507427 2 C py 91 -4.066739 4 C s
429 -3.739323 17 N s 405 3.408368 16 C pz
201 3.199863 8 C py 398 -3.102877 16 C s
42 -3.027262 2 C px 403 2.825337 16 C px
Vector 259 Occ=0.000000D+00 E= 1.274884D+00
MO Center= -1.2D-01, 3.7D-01, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -9.316547 2 C pz 14 8.737323 1 C s
68 5.167646 3 O s 425 -5.122949 17 N s
122 -4.423088 5 N s 228 4.398436 9 C py
41 -4.327906 2 C s 483 4.238771 19 O s
199 4.016941 8 C s 311 -3.347031 12 O s
Vector 260 Occ=0.000000D+00 E= 1.282451D+00
MO Center= -2.2D-01, 9.7D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.941737 1 C s 44 -7.046507 2 C pz
91 5.945624 4 C s 199 -4.335663 8 C s
176 4.145806 7 O s 375 3.599293 15 O s
339 3.405087 13 C px 432 -2.929616 17 N pz
121 -2.681467 5 N pz 226 -2.632757 9 C s
Vector 261 Occ=0.000000D+00 E= 1.297985D+00
MO Center= -2.4D-01, 2.0D-01, 6.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.155695 8 C s 226 -7.546970 9 C s
429 -6.617972 17 N s 228 6.119534 9 C py
456 4.948324 18 O s 425 -4.719377 17 N s
14 -4.064604 1 C s 201 3.463284 8 C py
41 3.292274 2 C s 255 -2.952966 10 N py
Vector 262 Occ=0.000000D+00 E= 1.303516D+00
MO Center= 1.1D-01, -7.4D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 11.554175 8 C s 91 -10.337965 4 C s
94 8.140428 4 C pz 122 7.394121 5 N s
456 -7.121266 18 O s 202 6.939405 8 C pz
14 -6.537735 1 C s 200 -6.120612 8 C px
483 5.382664 19 O s 253 -4.603430 10 N s
Vector 263 Occ=0.000000D+00 E= 1.314988D+00
MO Center= 5.7D-01, 2.0D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.017955 12 O s 259 7.556849 10 N py
483 6.333004 19 O s 429 -5.073179 17 N s
257 -4.998300 10 N s 228 -4.412403 9 C py
430 -4.308094 17 N px 340 4.222197 13 C py
42 4.106639 2 C px 44 -3.616080 2 C pz
Vector 264 Occ=0.000000D+00 E= 1.319531D+00
MO Center= -4.0D-01, -8.7D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 10.264385 2 C s 91 -9.391599 4 C s
14 -9.274698 1 C s 125 7.537514 5 N pz
149 7.030135 6 O s 429 -5.251709 17 N s
176 -4.753915 7 O s 204 -4.484302 8 C px
93 -4.460515 4 C py 122 -4.474913 5 N s
Vector 265 Occ=0.000000D+00 E= 1.332465D+00
MO Center= 3.8D-01, -4.1D-02, 5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -9.175629 16 C s 334 9.097620 13 C s
199 -7.612679 8 C s 226 6.360938 9 C s
91 5.323796 4 C s 337 4.679312 13 C pz
228 -3.823122 9 C py 483 -3.719049 19 O s
257 -3.670962 10 N s 401 3.332191 16 C pz
Vector 266 Occ=0.000000D+00 E= 1.335576D+00
MO Center= -5.7D-02, 6.1D-01, 4.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 8.595231 9 C s 199 -5.259813 8 C s
43 -4.095686 2 C py 398 -3.972359 16 C s
10 -3.756899 1 C s 201 -3.722751 8 C py
14 -3.499449 1 C s 227 -3.494847 9 C px
340 3.427640 13 C py 428 -3.347322 17 N pz
Vector 267 Occ=0.000000D+00 E= 1.340034D+00
MO Center= 4.0D-02, -5.7D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 13.563036 8 C s 37 -8.597990 2 C s
91 -7.651317 4 C s 176 7.613935 7 O s
149 -7.559015 6 O s 14 7.409788 1 C s
125 -7.348916 5 N pz 226 -6.597996 9 C s
334 6.258271 13 C s 94 6.166531 4 C pz
Vector 268 Occ=0.000000D+00 E= 1.347955D+00
MO Center= 3.3D-02, -4.7D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.009113 2 C py 94 7.422008 4 C pz
14 6.987449 1 C s 91 6.530700 4 C s
176 6.307688 7 O s 37 -5.555271 2 C s
228 -4.742302 9 C py 125 -4.616686 5 N pz
401 -4.616797 16 C pz 257 4.266444 10 N s
Vector 269 Occ=0.000000D+00 E= 1.353723D+00
MO Center= 2.8D-01, 1.6D-01, 6.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.935676 9 C s 398 -6.513046 16 C s
257 -6.388979 10 N s 429 5.601467 17 N s
94 5.260588 4 C pz 39 4.668924 2 C py
425 4.430324 17 N s 284 4.273646 11 O s
200 -3.820583 8 C px 483 -3.467779 19 O s
Vector 270 Occ=0.000000D+00 E= 1.358111D+00
MO Center= 1.3D-02, 1.6D-02, 6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.796706 1 C s 37 -9.916130 2 C s
398 9.951242 16 C s 10 6.278991 1 C s
43 6.043686 2 C py 41 -5.899120 2 C s
257 5.700402 10 N s 456 5.633383 18 O s
176 -5.265279 7 O s 125 5.127037 5 N pz
Vector 271 Occ=0.000000D+00 E= 1.370636D+00
MO Center= 2.9D-01, -3.7D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.588214 1 C s 334 -7.970010 13 C s
199 7.446517 8 C s 37 -6.299573 2 C s
228 5.151250 9 C py 336 5.159966 13 C py
429 5.132419 17 N s 41 -4.824022 2 C s
205 4.141268 8 C py 257 -3.884540 10 N s
Vector 272 Occ=0.000000D+00 E= 1.388360D+00
MO Center= 9.7D-02, -4.1D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 20.938459 8 C s 226 -13.755474 9 C s
201 10.028790 8 C py 398 -8.462213 16 C s
91 -7.911575 4 C s 14 -7.246541 1 C s
228 6.610339 9 C py 227 6.312542 9 C px
37 6.091969 2 C s 92 -5.613202 4 C px
Vector 273 Occ=0.000000D+00 E= 1.394354D+00
MO Center= 1.2D-01, 4.4D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.592148 9 C s 456 9.123914 18 O s
334 -8.141199 13 C s 432 -6.830790 17 N pz
336 5.825911 13 C py 483 -5.689111 19 O s
430 5.106857 17 N px 228 4.122673 9 C py
284 3.941311 11 O s 341 -3.869318 13 C pz
Vector 274 Occ=0.000000D+00 E= 1.415144D+00
MO Center= 3.1D-01, 2.6D-01, 2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.872424 9 C s 228 5.823096 9 C py
456 5.602425 18 O s 334 -5.349567 13 C s
336 4.842299 13 C py 337 4.251851 13 C pz
483 -4.050794 19 O s 91 3.323139 4 C s
68 3.083910 3 O s 44 -2.945935 2 C pz
Vector 275 Occ=0.000000D+00 E= 1.416838D+00
MO Center= 2.2D-01, 2.7D-01, 3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 16.890102 13 C s 401 9.539659 16 C pz
91 -8.932107 4 C s 228 -7.835191 9 C py
122 7.410759 5 N s 337 5.887680 13 C pz
14 5.545613 1 C s 399 -5.544287 16 C px
118 5.109102 5 N s 39 -4.918506 2 C py
Vector 276 Occ=0.000000D+00 E= 1.433987D+00
MO Center= 4.1D-01, 3.0D-01, -3.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.541212 8 C s 91 -7.573090 4 C s
94 6.495699 4 C pz 398 -6.374295 16 C s
202 5.074752 8 C pz 14 -4.178055 1 C s
92 -4.058426 4 C px 549 -3.967871 25 H s
10 -3.943023 1 C s 403 -3.510577 16 C px
Vector 277 Occ=0.000000D+00 E= 1.437073D+00
MO Center= -1.2D-01, -1.2D-01, 9.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.563032 2 C s 226 -10.126387 9 C s
94 -7.073269 4 C pz 93 -7.037074 4 C py
429 -6.403034 17 N s 40 -5.813261 2 C pz
44 -4.877143 2 C pz 200 4.669516 8 C px
483 4.632340 19 O s 400 4.520890 16 C py
Vector 278 Occ=0.000000D+00 E= 1.444923D+00
MO Center= 2.2D-01, 1.0D-01, 6.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.743911 8 C s 91 4.235524 4 C s
375 4.205298 15 O s 39 3.884601 2 C py
226 -3.847396 9 C s 401 -3.732026 16 C pz
398 -3.492654 16 C s 14 3.366325 1 C s
337 3.347852 13 C pz 149 3.320336 6 O s
Vector 279 Occ=0.000000D+00 E= 1.449677D+00
MO Center= -8.9D-02, 2.9D-01, 1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.229065 2 C s 199 -7.717715 8 C s
94 -6.672603 4 C pz 202 -4.628586 8 C pz
284 -4.612451 11 O s 257 4.583367 10 N s
93 -4.127732 4 C py 14 4.087732 1 C s
200 4.098940 8 C px 226 -3.881509 9 C s
Vector 280 Occ=0.000000D+00 E= 1.454846D+00
MO Center= 1.5D-01, 8.9D-03, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.111957 1 C s 37 -14.193242 2 C s
199 -10.902103 8 C s 398 10.769442 16 C s
91 10.305599 4 C s 41 -7.105399 2 C s
226 7.033533 9 C s 334 -6.789006 13 C s
42 -6.113840 2 C px 10 6.053607 1 C s
Vector 281 Occ=0.000000D+00 E= 1.473017D+00
MO Center= 1.0D-01, -3.3D-01, 3.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.966371 13 C s 91 -10.584907 4 C s
228 -10.195754 9 C py 429 -7.600900 17 N s
202 7.562998 8 C pz 401 7.321136 16 C pz
200 -7.155179 8 C px 176 -5.809528 7 O s
37 -5.663639 2 C s 14 -5.309732 1 C s
Vector 282 Occ=0.000000D+00 E= 1.486889D+00
MO Center= -1.2D-01, -5.0D-02, 4.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 9.212492 16 C s 176 -7.699417 7 O s
91 -6.823916 4 C s 122 6.251134 5 N s
39 -5.266232 2 C py 125 5.003408 5 N pz
257 5.004476 10 N s 529 -4.448900 23 H s
284 -4.028939 11 O s 228 -3.234040 9 C py
Vector 283 Occ=0.000000D+00 E= 1.506977D+00
MO Center= 3.1D-01, 6.9D-02, -8.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.901916 1 C s 226 6.615264 9 C s
91 5.455427 4 C s 199 -5.119140 8 C s
41 -4.938625 2 C s 334 -4.892740 13 C s
429 4.765082 17 N s 37 -4.688701 2 C s
68 3.683861 3 O s 10 3.642325 1 C s
Vector 284 Occ=0.000000D+00 E= 1.507972D+00
MO Center= -1.9D-01, -2.6D-01, 6.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -10.609418 8 C s 91 10.301165 4 C s
429 -6.450067 17 N s 122 6.144815 5 N s
284 -5.847669 11 O s 94 -5.693237 4 C pz
398 5.573787 16 C s 257 5.543595 10 N s
202 -5.268390 8 C pz 92 4.478851 4 C px
Vector 285 Occ=0.000000D+00 E= 1.517948D+00
MO Center= -1.4D-01, 3.5D-01, 3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 14.838414 17 N s 398 -10.171746 16 C s
226 6.858589 9 C s 334 5.462743 13 C s
405 -5.173734 16 C pz 456 -5.172562 18 O s
37 -5.066069 2 C s 337 4.914837 13 C pz
483 -4.761442 19 O s 14 4.629386 1 C s
Vector 286 Occ=0.000000D+00 E= 1.529393D+00
MO Center= -7.4D-02, -3.6D-01, 5.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 4.801042 16 C s 284 4.774787 11 O s
257 -4.496673 10 N s 39 -4.161009 2 C py
226 3.847511 9 C s 334 -3.288831 13 C s
228 3.129273 9 C py 259 -3.114819 10 N py
176 -3.040834 7 O s 233 -3.026669 9 C pz
Vector 287 Occ=0.000000D+00 E= 1.533930D+00
MO Center= -2.3D-01, -2.0D-01, 4.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 14.580297 2 C s 91 -14.651453 4 C s
226 -12.561501 9 C s 40 -10.430408 2 C pz
334 9.925438 13 C s 199 9.216707 8 C s
398 -9.091556 16 C s 400 8.116195 16 C py
93 -6.617504 4 C py 201 5.214903 8 C py
Vector 288 Occ=0.000000D+00 E= 1.556430D+00
MO Center= 2.7D-01, 8.3D-01, -1.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.987614 8 C s 483 -6.550714 19 O s
91 -5.691855 4 C s 429 5.412935 17 N s
403 -3.928737 16 C px 430 3.795233 17 N px
404 -3.610511 16 C py 37 3.275002 2 C s
431 3.265298 17 N py 339 3.211912 13 C px
Vector 289 Occ=0.000000D+00 E= 1.567491D+00
MO Center= 1.7D-01, -1.4D-01, 5.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.705891 1 C s 334 7.614370 13 C s
405 -6.701672 16 C pz 37 -5.754523 2 C s
91 4.965193 4 C s 429 4.499286 17 N s
354 -4.448858 14 H s 10 3.983258 1 C s
398 3.722361 16 C s 339 3.590032 13 C px
Vector 290 Occ=0.000000D+00 E= 1.581609D+00
MO Center= -6.3D-02, 2.5D-02, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.026357 1 C s 41 -10.787884 2 C s
91 -10.811490 4 C s 40 -10.278687 2 C pz
10 10.035091 1 C s 93 -8.119540 4 C py
226 -7.900498 9 C s 429 7.673807 17 N s
37 7.431072 2 C s 402 -7.174489 16 C s
Vector 291 Occ=0.000000D+00 E= 1.591597D+00
MO Center= 2.3D-01, 2.2D-01, -2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -8.899089 16 C s 334 8.617871 13 C s
199 -6.087958 8 C s 37 5.142366 2 C s
226 -5.113442 9 C s 68 4.976940 3 O s
456 4.951066 18 O s 401 4.508563 16 C pz
94 -4.087955 4 C pz 336 -3.829234 13 C py
Vector 292 Occ=0.000000D+00 E= 1.607967D+00
MO Center= -5.4D-01, -7.0D-01, 7.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.730449 2 C s 334 -6.036609 13 C s
91 5.793767 4 C s 93 -5.219236 4 C py
94 -4.572132 4 C pz 122 -4.421911 5 N s
228 4.162171 9 C py 429 3.868733 17 N s
200 3.819384 8 C px 257 3.836416 10 N s
Vector 293 Occ=0.000000D+00 E= 1.619254D+00
MO Center= 7.8D-01, 1.6D-01, -9.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.417713 13 C s 284 -4.317773 11 O s
398 -3.934898 16 C s 354 -3.502307 14 H s
311 3.434019 12 O s 14 -3.237033 1 C s
199 3.173753 8 C s 94 3.104835 4 C pz
529 -2.926087 23 H s 259 2.890786 10 N py
Vector 294 Occ=0.000000D+00 E= 1.628875D+00
MO Center= 2.1D-01, 1.8D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.517714 9 C s 398 7.665159 16 C s
122 7.125847 5 N s 199 -6.436317 8 C s
257 -6.164891 10 N s 39 -4.968459 2 C py
253 -4.401346 10 N s 456 4.142002 18 O s
176 -3.847577 7 O s 429 -3.770788 17 N s
Vector 295 Occ=0.000000D+00 E= 1.631973D+00
MO Center= 2.8D-01, -6.6D-01, -4.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.604310 8 C s 257 -4.421227 10 N s
228 3.654341 9 C py 37 3.389602 2 C s
227 3.299885 9 C px 226 -3.233558 9 C s
122 2.998029 5 N s 253 -2.902074 10 N s
284 2.793443 11 O s 40 -2.732673 2 C pz
Vector 296 Occ=0.000000D+00 E= 1.647226D+00
MO Center= 1.5D-01, -2.5D-01, -3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.331507 13 C s 149 -4.878830 6 O s
125 -4.572447 5 N pz 398 -4.546587 16 C s
206 -4.297007 8 C pz 98 4.049232 4 C pz
176 4.030955 7 O s 205 -3.303449 8 C py
401 3.189882 16 C pz 335 -3.040973 13 C px
Vector 297 Occ=0.000000D+00 E= 1.658503D+00
MO Center= 3.2D-01, -2.9D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 11.005832 9 C s 199 -8.836584 8 C s
429 7.816594 17 N s 456 -7.811481 18 O s
91 7.745113 4 C s 14 -5.512914 1 C s
253 -5.220648 10 N s 398 -4.968808 16 C s
404 -4.617052 16 C py 97 -4.471235 4 C py
Vector 298 Occ=0.000000D+00 E= 1.662426D+00
MO Center= -1.2D-01, 1.1D-01, 6.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 11.934258 17 N s 14 7.187680 1 C s
456 -6.919744 18 O s 199 -6.715606 8 C s
405 -4.846004 16 C pz 94 -4.720555 4 C pz
41 -4.495661 2 C s 10 3.896147 1 C s
97 -3.602491 4 C py 334 -3.431276 13 C s
Vector 299 Occ=0.000000D+00 E= 1.673160D+00
MO Center= -1.5D-01, -6.2D-01, 1.6D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.237370 1 C s 10 6.121042 1 C s
91 5.936892 4 C s 44 -3.955386 2 C pz
509 -3.813538 21 H s 519 -3.747843 22 H s
499 -3.574740 20 H s 41 -3.540538 2 C s
40 3.464562 2 C pz 334 -3.475782 13 C s
Vector 300 Occ=0.000000D+00 E= 1.677906D+00
MO Center= -2.9D-01, -5.1D-01, 6.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -6.790373 16 C s 37 6.737826 2 C s
91 -6.124760 4 C s 199 5.534796 8 C s
122 4.513853 5 N s 228 -3.944446 9 C py
39 3.783768 2 C py 334 3.769652 13 C s
94 3.745385 4 C pz 400 3.599909 16 C py
Vector 301 Occ=0.000000D+00 E= 1.695181D+00
MO Center= -4.8D-01, -1.0D+00, 6.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 18.844496 5 N s 429 8.194976 17 N s
176 -7.616236 7 O s 226 -7.116017 9 C s
91 6.232200 4 C s 149 -6.030573 6 O s
228 6.041936 9 C py 202 -5.435074 8 C pz
97 5.172267 4 C py 200 5.047541 8 C px
Vector 302 Occ=0.000000D+00 E= 1.700835D+00
MO Center= 1.3D+00, -5.5D-01, -1.9D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 19.283250 10 N s 233 9.782111 9 C pz
311 -9.470763 12 O s 91 -8.087839 4 C s
284 -6.887383 11 O s 231 -5.308768 9 C px
341 -5.001258 13 C pz 206 -4.208196 8 C pz
307 4.046152 12 O s 199 3.917275 8 C s
Vector 303 Occ=0.000000D+00 E= 1.706620D+00
MO Center= 1.5D-01, 7.4D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.874490 8 C s 398 6.526239 16 C s
425 -6.444050 17 N s 14 -5.911893 1 C s
257 -5.561801 10 N s 226 -5.109604 9 C s
122 -4.266856 5 N s 400 3.870338 16 C py
311 3.751835 12 O s 401 3.331637 16 C pz
Vector 304 Occ=0.000000D+00 E= 1.713618D+00
MO Center= -3.6D-01, -1.1D+00, 4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.542751 5 N s 176 -5.000435 7 O s
149 -4.891843 6 O s 483 4.851955 19 O s
118 -4.441368 5 N s 334 -4.399912 13 C s
429 -4.048536 17 N s 97 3.851869 4 C py
404 3.695922 16 C py 431 -3.324712 17 N py
Vector 305 Occ=0.000000D+00 E= 1.735475D+00
MO Center= -9.2D-02, -7.8D-01, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -12.195640 8 C s 122 11.316004 5 N s
149 -8.914228 6 O s 398 8.039363 16 C s
226 7.608163 9 C s 429 5.354846 17 N s
91 5.109441 4 C s 37 -4.592996 2 C s
125 -3.688690 5 N pz 42 -3.492979 2 C px
Vector 306 Occ=0.000000D+00 E= 1.750537D+00
MO Center= -1.1D-01, 1.4D-01, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -12.423323 17 N s 91 12.239457 4 C s
14 -10.172587 1 C s 199 -9.755814 8 C s
398 9.538816 16 C s 37 -6.667765 2 C s
456 5.598971 18 O s 334 -5.566844 13 C s
41 5.515084 2 C s 405 5.521959 16 C pz
Vector 307 Occ=0.000000D+00 E= 1.757029D+00
MO Center= 7.4D-01, 4.8D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.189186 12 O s 483 -9.038629 19 O s
259 8.973290 10 N py 284 -8.885491 11 O s
91 6.538018 4 C s 429 6.318686 17 N s
456 4.677468 18 O s 404 -4.497012 16 C py
432 -4.512618 17 N pz 430 4.441294 17 N px
Vector 308 Occ=0.000000D+00 E= 1.761167D+00
MO Center= 5.0D-01, 1.0D+00, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 12.467388 17 N s 398 10.294179 16 C s
37 -6.934115 2 C s 483 -6.821710 19 O s
311 -5.798834 12 O s 91 5.537301 4 C s
405 -5.242181 16 C pz 259 -4.939684 10 N py
284 4.796831 11 O s 40 4.279318 2 C pz
Vector 309 Occ=0.000000D+00 E= 1.778995D+00
MO Center= 3.6D-01, 5.6D-01, -1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.889624 9 C s 334 -4.263738 13 C s
483 -4.159276 19 O s 91 3.948748 4 C s
456 3.655834 18 O s 14 -3.543814 1 C s
228 2.849456 9 C py 432 -2.493440 17 N pz
257 -2.334459 10 N s 122 -2.291368 5 N s
Vector 310 Occ=0.000000D+00 E= 1.789867D+00
MO Center= -7.0D-02, -4.6D-02, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 7.081600 7 O s 149 -6.752190 6 O s
456 -6.646579 18 O s 125 -6.343201 5 N pz
401 5.829998 16 C pz 483 5.234699 19 O s
91 -4.781789 4 C s 199 4.186190 8 C s
432 4.069950 17 N pz 259 3.974571 10 N py
Vector 311 Occ=0.000000D+00 E= 1.795716D+00
MO Center= -6.0D-01, -4.7D-01, 4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 9.375988 7 O s 199 9.329356 8 C s
149 -7.099448 6 O s 125 -6.861260 5 N pz
456 6.701566 18 O s 14 -4.955295 1 C s
91 -4.920214 4 C s 483 -4.444791 19 O s
41 3.998453 2 C s 430 3.861295 17 N px
Vector 312 Occ=0.000000D+00 E= 1.804983D+00
MO Center= 8.2D-01, -4.0D-01, -1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.425146 9 C s 199 -7.902454 8 C s
398 5.571421 16 C s 334 -5.073913 13 C s
284 -4.978665 11 O s 311 4.777399 12 O s
91 4.102259 4 C s 259 4.117385 10 N py
93 3.926762 4 C py 257 -3.675698 10 N s
Vector 313 Occ=0.000000D+00 E= 1.813685D+00
MO Center= -4.8D-01, -5.3D-01, 7.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.141284 1 C s 91 -7.381428 4 C s
40 -6.111329 2 C pz 149 -5.912097 6 O s
226 4.802566 9 C s 122 4.511661 5 N s
42 -4.416331 2 C px 10 4.362603 1 C s
125 -4.304131 5 N pz 429 4.140918 17 N s
Vector 314 Occ=0.000000D+00 E= 1.829423D+00
MO Center= 3.1D-01, -3.3D-02, -4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 11.049609 4 C s 14 8.415561 1 C s
334 -8.013203 13 C s 199 -7.878229 8 C s
257 6.341503 10 N s 253 5.917490 10 N s
229 5.513760 9 C pz 456 -5.344804 18 O s
227 -4.631306 9 C px 118 -4.468379 5 N s
Vector 315 Occ=0.000000D+00 E= 1.845663D+00
MO Center= -3.4D-01, -3.2D-01, 6.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -8.930351 16 C s 37 8.564331 2 C s
334 7.633875 13 C s 93 -6.989758 4 C py
226 -6.313606 9 C s 199 5.481203 8 C s
429 4.605319 17 N s 456 -4.448831 18 O s
40 -4.308408 2 C pz 118 -4.188958 5 N s
Vector 316 Occ=0.000000D+00 E= 1.859620D+00
MO Center= 2.6D-01, 2.6D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 13.792402 8 C s 91 -8.816946 4 C s
429 -7.304157 17 N s 226 -6.140791 9 C s
311 4.587590 12 O s 483 4.542700 19 O s
94 4.499892 4 C pz 427 3.778377 17 N py
14 -3.400802 1 C s 92 -3.394423 4 C px
Vector 317 Occ=0.000000D+00 E= 1.875766D+00
MO Center= -2.7D-02, 2.7D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.147152 8 C s 91 -4.923593 4 C s
427 -3.836958 17 N py 425 3.756666 17 N s
92 -3.618580 4 C px 400 -3.631446 16 C py
39 -3.350424 2 C py 398 -3.132208 16 C s
120 -2.975893 5 N py 94 2.960398 4 C pz
Vector 318 Occ=0.000000D+00 E= 1.898499D+00
MO Center= -2.2D-01, -1.7D-01, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.747936 8 C s 91 -4.516589 4 C s
122 3.710395 5 N s 334 3.711187 13 C s
93 3.429753 4 C py 229 -3.314996 9 C pz
14 3.236810 1 C s 257 3.188805 10 N s
311 -3.018375 12 O s 202 2.991528 8 C pz
Vector 319 Occ=0.000000D+00 E= 1.905201D+00
MO Center= -1.7D-01, -6.1D-02, 2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.343695 8 C s 228 8.366142 9 C py
37 7.943002 2 C s 93 -7.958742 4 C py
14 7.702747 1 C s 226 -7.187085 9 C s
118 -6.544779 5 N s 201 5.706175 8 C py
334 -5.103744 13 C s 41 -3.832541 2 C s
Vector 320 Occ=0.000000D+00 E= 1.919557D+00
MO Center= -2.8D-01, 3.8D-01, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 4.400308 5 N pz 37 4.136018 2 C s
94 -3.586934 4 C pz 93 -3.107874 4 C py
226 -2.971196 9 C s 172 -2.769565 7 O s
145 2.755203 6 O s 14 2.460733 1 C s
428 -2.226390 17 N pz 452 2.175512 18 O s
Vector 321 Occ=0.000000D+00 E= 1.926223D+00
MO Center= 3.1D-01, 4.9D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 6.669020 9 C py 398 -5.687203 16 C s
425 5.478322 17 N s 255 -4.981672 10 N py
227 4.356192 9 C px 400 -4.316607 16 C py
253 -4.184835 10 N s 336 3.557135 13 C py
200 3.538100 8 C px 229 -3.434078 9 C pz
Vector 322 Occ=0.000000D+00 E= 1.937608D+00
MO Center= -3.5D-01, 6.3D-01, 8.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.998393 2 C pz 93 3.007592 4 C py
14 2.975964 1 C s 226 -2.822422 9 C s
39 2.692495 2 C py 44 -2.641619 2 C pz
334 2.633334 13 C s 427 2.636834 17 N py
456 -2.553531 18 O s 64 -2.192039 3 O s
Vector 323 Occ=0.000000D+00 E= 1.958107D+00
MO Center= 4.0D-02, 1.2D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.621221 2 C s 199 -5.595148 8 C s
94 -4.274387 4 C pz 255 3.913139 10 N py
93 -3.814707 4 C py 228 -3.778982 9 C py
121 3.717709 5 N pz 401 -3.669995 16 C pz
172 -2.626662 7 O s 64 -2.568517 3 O s
Vector 324 Occ=0.000000D+00 E= 1.976589D+00
MO Center= 3.7D-01, 1.5D-01, -4.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.436605 8 C s 226 -12.526791 9 C s
91 -11.832864 4 C s 334 -11.013728 13 C s
398 9.563603 16 C s 228 6.686393 9 C py
14 5.981323 1 C s 93 -5.795530 4 C py
37 5.632663 2 C s 401 -5.595367 16 C pz
Vector 325 Occ=0.000000D+00 E= 1.981488D+00
MO Center= -1.4D-01, 1.2D-01, -9.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -13.879521 8 C s 37 13.267627 2 C s
94 -9.026155 4 C pz 93 -6.421156 4 C py
400 5.684111 16 C py 253 5.190526 10 N s
202 -4.483389 8 C pz 39 -4.057223 2 C py
40 -3.946813 2 C pz 92 3.738933 4 C px
Vector 326 Occ=0.000000D+00 E= 2.002994D+00
MO Center= -2.2D-01, 3.8D-01, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 7.703601 16 C pz 337 6.840761 13 C pz
228 5.865310 9 C py 336 5.046949 13 C py
39 -4.746349 2 C py 399 -4.512206 16 C px
37 -4.103058 2 C s 335 -4.027307 13 C px
226 3.913799 9 C s 118 3.472129 5 N s
Vector 327 Occ=0.000000D+00 E= 2.013205D+00
MO Center= -2.4D-01, 5.0D-01, 5.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 8.438223 16 C pz 334 7.106604 13 C s
39 -6.724107 2 C py 337 5.379410 13 C pz
399 -5.113764 16 C px 226 4.102496 9 C s
199 -3.933936 8 C s 398 -3.692396 16 C s
335 -3.529668 13 C px 93 -3.434790 4 C py
Vector 328 Occ=0.000000D+00 E= 2.056649D+00
MO Center= 2.0D-03, 4.3D-01, -4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 10.557776 2 C s 334 -9.918819 13 C s
226 5.925591 9 C s 94 -5.327404 4 C pz
199 -5.175323 8 C s 93 -5.128493 4 C py
40 -4.856260 2 C pz 399 4.739227 16 C px
401 -4.668212 16 C pz 14 4.280894 1 C s
Vector 329 Occ=0.000000D+00 E= 2.068780D+00
MO Center= 1.6D-01, -3.0D-03, -4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.054239 8 C s 398 6.106315 16 C s
253 -5.346020 10 N s 94 5.282452 4 C pz
334 -5.263663 13 C s 91 -4.136054 4 C s
401 -3.395032 16 C pz 202 3.350252 8 C pz
337 -3.241082 13 C pz 122 -3.159592 5 N s
Vector 330 Occ=0.000000D+00 E= 2.089539D+00
MO Center= 1.7D-01, -5.7D-01, -7.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.276267 2 C py 91 3.318081 4 C s
93 3.045606 4 C py 94 2.972657 4 C pz
199 2.841286 8 C s 398 -2.619347 16 C s
226 -2.263282 9 C s 37 -2.119365 2 C s
121 -1.960138 5 N pz 399 1.952686 16 C px
Vector 331 Occ=0.000000D+00 E= 2.095354D+00
MO Center= -1.7D-01, -1.3D-01, 9.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.426311 13 C s 226 5.988139 9 C s
118 5.895243 5 N s 39 -5.733949 2 C py
91 -5.677785 4 C s 199 -5.194983 8 C s
401 5.047644 16 C pz 37 -4.445801 2 C s
253 -4.448439 10 N s 399 -4.428103 16 C px
Vector 332 Occ=0.000000D+00 E= 2.120584D+00
MO Center= -5.6D-01, -5.1D-01, 4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.963464 4 C s 226 -5.365083 9 C s
118 -5.136000 5 N s 425 -4.722412 17 N s
253 4.520338 10 N s 14 4.123855 1 C s
398 4.134630 16 C s 199 -4.044198 8 C s
39 3.222616 2 C py 400 3.145183 16 C py
Vector 333 Occ=0.000000D+00 E= 2.131122D+00
MO Center= 2.4D-01, -1.1D-01, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.238340 8 C s 118 -5.457115 5 N s
226 -4.870820 9 C s 398 4.461454 16 C s
400 -4.279602 16 C py 39 -4.127993 2 C py
37 -3.583434 2 C s 201 3.219347 8 C py
425 3.160301 17 N s 92 -2.635750 4 C px
Vector 334 Occ=0.000000D+00 E= 2.143407D+00
MO Center= 3.5D-01, 7.1D-01, -3.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -7.549102 17 N s 37 7.313585 2 C s
400 6.973774 16 C py 334 -4.222208 13 C s
399 3.605582 16 C px 39 3.420883 2 C py
122 -2.757100 5 N s 428 2.601810 17 N pz
226 2.553942 9 C s 43 -2.436439 2 C py
Vector 335 Occ=0.000000D+00 E= 2.158648D+00
MO Center= -1.1D+00, -1.3D+00, 6.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.628713 8 C s 334 5.424122 13 C s
401 4.638357 16 C pz 118 -3.955030 5 N s
37 -3.721250 2 C s 92 -3.600114 4 C px
425 -3.285504 17 N s 399 -3.026736 16 C px
94 2.719256 4 C pz 38 2.548557 2 C px
Vector 336 Occ=0.000000D+00 E= 2.179849D+00
MO Center= -1.7D-01, 1.3D+00, 6.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 9.093654 16 C s 425 -7.543296 17 N s
199 -6.052286 8 C s 37 -5.399056 2 C s
401 4.825773 16 C pz 334 3.519583 13 C s
427 3.067720 17 N py 39 -2.660368 2 C py
118 2.467982 5 N s 399 -2.429165 16 C px
Vector 337 Occ=0.000000D+00 E= 2.203031D+00
MO Center= 3.5D-01, 9.8D-01, -6.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 5.828845 16 C s 337 -4.385753 13 C pz
336 -4.264039 13 C py 253 -2.695618 10 N s
14 -2.655798 1 C s 228 -2.623692 9 C py
40 2.461128 2 C pz 10 -2.348787 1 C s
229 -2.185551 9 C pz 37 -2.082956 2 C s
Vector 338 Occ=0.000000D+00 E= 2.220141D+00
MO Center= 3.3D-01, 6.8D-01, -6.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 3.255915 16 C pz 37 -2.907370 2 C s
199 2.882125 8 C s 399 -2.377560 16 C px
337 2.089360 13 C pz 39 -2.063436 2 C py
40 -2.028220 2 C pz 405 -1.901303 16 C pz
93 -1.866441 4 C py 118 -1.862867 5 N s
Vector 339 Occ=0.000000D+00 E= 2.264241D+00
MO Center= 2.9D-01, 4.6D-01, -8.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 3.421241 13 C pz 538 -3.428990 24 H s
334 3.395343 13 C s 401 2.780964 16 C pz
257 -2.709346 10 N s 199 2.577623 8 C s
37 -2.413138 2 C s 216 -2.248143 8 C d 2
91 2.161957 4 C s 253 -1.987799 10 N s
Vector 340 Occ=0.000000D+00 E= 2.272945D+00
MO Center= 5.9D-01, 1.3D+00, -5.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 3.788884 16 C s 334 -2.557569 13 C s
37 -2.118782 2 C s 400 -1.792458 16 C py
94 1.702779 4 C pz 335 1.645767 13 C px
336 -1.556421 13 C py 38 -1.481677 2 C px
40 1.429489 2 C pz 371 1.393739 15 O s
Vector 341 Occ=0.000000D+00 E= 2.280209D+00
MO Center= -1.1D+00, -1.8D+00, 3.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 3.066052 13 C s 199 -1.799354 8 C s
228 -1.723856 9 C py 398 -1.496100 16 C s
336 -1.268703 13 C py 529 -1.249359 23 H s
38 1.195169 2 C px 257 -1.073501 10 N s
37 -1.066093 2 C s 93 1.050248 4 C py
Vector 342 Occ=0.000000D+00 E= 2.340162D+00
MO Center= -1.4D-01, 6.0D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.986948 13 C s 37 5.857819 2 C s
226 -5.094586 9 C s 401 3.764468 16 C pz
400 3.592049 16 C py 425 -3.503839 17 N s
14 -3.385449 1 C s 40 -3.384136 2 C pz
93 -3.302205 4 C py 91 -3.126298 4 C s
Vector 343 Occ=0.000000D+00 E= 2.362554D+00
MO Center= 1.8D-01, 6.7D-01, -6.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 8.824380 9 C s 199 -7.707871 8 C s
37 -7.523831 2 C s 334 -6.967481 13 C s
398 6.129587 16 C s 91 4.795501 4 C s
14 4.330007 1 C s 201 -3.333412 8 C py
337 3.035442 13 C pz 92 3.007729 4 C px
Vector 344 Occ=0.000000D+00 E= 2.406330D+00
MO Center= -5.2D-01, 8.2D-01, 5.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.513471 1 C s 228 -4.302741 9 C py
199 -4.278547 8 C s 41 -4.110400 2 C s
371 3.850040 15 O s 38 3.598678 2 C px
336 -3.324284 13 C py 44 -3.241658 2 C pz
334 3.107337 13 C s 68 3.053573 3 O s
Vector 345 Occ=0.000000D+00 E= 2.432726D+00
MO Center= 3.1D-02, 1.1D+00, -2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 4.978406 15 O s 336 -4.503494 13 C py
91 -4.359363 4 C s 228 -4.022653 9 C py
375 3.854235 15 O s 122 3.586795 5 N s
68 -3.101874 3 O s 337 2.972207 13 C pz
202 2.941388 8 C pz 528 -2.620379 23 H s
Vector 346 Occ=0.000000D+00 E= 2.444881D+00
MO Center= -4.3D-02, 1.6D+00, -1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 7.903813 16 C s 371 7.692127 15 O s
548 -7.545353 25 H s 334 -6.855544 13 C s
337 -5.343803 13 C pz 401 -4.890977 16 C pz
429 -4.759251 17 N s 405 3.306327 16 C pz
372 3.266770 15 O px 374 -2.882202 15 O pz
Vector 347 Occ=0.000000D+00 E= 2.490983D+00
MO Center= -6.7D-01, -2.0D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.771091 3 O s 38 4.786858 2 C px
68 4.295297 3 O s 65 3.606423 3 O px
40 -3.340711 2 C pz 14 3.266488 1 C s
122 2.997711 5 N s 118 -2.674572 5 N s
398 -2.669344 16 C s 41 -2.580215 2 C s
Vector 348 Occ=0.000000D+00 E= 2.515819D+00
MO Center= -1.1D+00, 2.1D-01, 9.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.117075 3 O s 528 -6.045580 23 H s
425 4.191134 17 N s 118 3.694099 5 N s
529 3.335490 23 H s 68 -3.034446 3 O s
401 -2.889793 16 C pz 66 2.848751 3 O py
398 -2.841466 16 C s 535 2.634842 23 H py
Vector 349 Occ=0.000000D+00 E= 2.553950D+00
MO Center= -7.5D-01, 3.3D-01, 8.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 3.170304 16 C py 398 -3.123584 16 C s
199 2.984121 8 C s 334 2.736288 13 C s
64 2.693539 3 O s 94 2.673443 4 C pz
38 2.549024 2 C px 226 -2.238728 9 C s
43 2.214511 2 C py 145 -2.128092 6 O s
Vector 350 Occ=0.000000D+00 E= 2.567330D+00
MO Center= 9.7D-01, -1.1D+00, -1.8D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 8.434585 10 N s 226 -7.075005 9 C s
307 -5.311204 12 O s 334 4.406707 13 C s
199 3.917041 8 C s 37 3.607661 2 C s
280 -3.511329 11 O s 118 3.465914 5 N s
309 -3.427411 12 O py 91 -3.317703 4 C s
Vector 351 Occ=0.000000D+00 E= 2.574654D+00
MO Center= 5.2D-01, -9.1D-01, -1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 6.361802 11 O s 118 6.305688 5 N s
253 -5.512621 10 N s 199 5.158950 8 C s
255 -4.103308 10 N py 91 -4.037704 4 C s
145 -3.656930 6 O s 228 3.529894 9 C py
282 -3.237794 11 O py 172 -3.089076 7 O s
Vector 352 Occ=0.000000D+00 E= 2.590923D+00
MO Center= 5.7D-01, -1.4D+00, -1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -7.221907 10 N py 334 -6.904812 13 C s
199 6.647496 8 C s 228 6.509476 9 C py
307 -6.332038 12 O s 118 -6.028187 5 N s
280 4.434450 11 O s 309 -3.506832 12 O py
145 3.271945 6 O s 226 -2.922850 9 C s
Vector 353 Occ=0.000000D+00 E= 2.603521D+00
MO Center= -6.9D-01, 1.1D+00, 1.5D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.523431 2 C s 452 -7.098303 18 O s
14 -5.655724 1 C s 429 -5.591970 17 N s
334 -5.540054 13 C s 428 5.463670 17 N pz
426 -4.492837 17 N px 425 4.345891 17 N s
399 4.301526 16 C px 401 -4.206971 16 C pz
Vector 354 Occ=0.000000D+00 E= 2.611357D+00
MO Center= -1.3D+00, -1.2D+00, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -7.226099 8 C s 121 6.940265 5 N pz
172 -6.837966 7 O s 94 -5.315411 4 C pz
39 -4.778854 2 C py 145 4.713782 6 O s
452 4.108557 18 O s 175 3.754117 7 O pz
149 3.481758 6 O s 176 -3.452353 7 O s
Vector 355 Occ=0.000000D+00 E= 2.619618D+00
MO Center= 7.2D-01, 2.9D+00, 7.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 8.923796 17 N s 479 -7.951539 19 O s
334 5.550001 13 C s 429 -4.886817 17 N s
427 4.662368 17 N py 398 -4.104055 16 C s
481 3.646530 19 O py 401 3.453228 16 C pz
14 -3.303819 1 C s 480 3.106838 19 O px
Vector 356 Occ=0.000000D+00 E= 2.654071D+00
MO Center= 1.2D-01, 5.1D-01, 4.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 7.133036 13 C s 398 -4.828246 16 C s
401 4.060347 16 C pz 429 4.004227 17 N s
483 -3.812432 19 O s 255 3.779489 10 N py
428 -3.354877 17 N pz 228 -3.253770 9 C py
257 3.126600 10 N s 426 2.839342 17 N px
Vector 357 Occ=0.000000D+00 E= 2.680297D+00
MO Center= 1.5D-01, -1.2D+00, -8.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.949333 10 N s 37 6.640291 2 C s
122 6.011085 5 N s 429 -5.679476 17 N s
334 4.819044 13 C s 226 -4.770202 9 C s
39 -3.982593 2 C py 40 -3.932350 2 C pz
91 -3.919738 4 C s 400 3.574049 16 C py
Vector 358 Occ=0.000000D+00 E= 2.704566D+00
MO Center= 6.2D-01, -7.8D-01, -1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.645475 10 N s 284 -4.475886 11 O s
14 4.027605 1 C s 122 3.832449 5 N s
226 -3.661541 9 C s 429 3.454310 17 N s
176 -3.422768 7 O s 41 -3.364086 2 C s
259 2.812943 10 N py 402 -2.542300 16 C s
Vector 359 Occ=0.000000D+00 E= 2.727913D+00
MO Center= -6.0D-01, -1.7D+00, -7.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 10.305757 5 N s 257 -6.230228 10 N s
226 4.820221 9 C s 91 -4.778930 4 C s
176 -4.157640 7 O s 97 3.583273 4 C py
311 3.220775 12 O s 429 -2.700030 17 N s
39 -2.312887 2 C py 233 -2.208523 9 C pz
Vector 360 Occ=0.000000D+00 E= 2.738721D+00
MO Center= -8.5D-02, 1.9D+00, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 13.155171 17 N s 398 -8.832582 16 C s
37 6.306554 2 C s 456 -5.471196 18 O s
91 -3.885352 4 C s 405 -3.544345 16 C pz
483 -3.338566 19 O s 528 2.936531 23 H s
41 -2.679660 2 C s 40 -2.557996 2 C pz
Vector 361 Occ=0.000000D+00 E= 2.815009D+00
MO Center= 8.9D-02, -2.6D-01, 1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.680543 13 C s 42 -3.945800 2 C px
429 3.849814 17 N s 96 3.425814 4 C px
14 3.378521 1 C s 403 3.207602 16 C px
122 3.089988 5 N s 456 -2.982012 18 O s
335 -2.519934 13 C px 401 2.489872 16 C pz
Vector 362 Occ=0.000000D+00 E= 2.860902D+00
MO Center= 1.7D-01, 7.8D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.109731 13 C s 341 -3.432111 13 C pz
44 -2.696638 2 C pz 518 2.592295 22 H s
226 2.404444 9 C s 233 2.326090 9 C pz
14 2.299038 1 C s 529 2.124477 23 H s
401 2.015435 16 C pz 405 1.895916 16 C pz
Vector 363 Occ=0.000000D+00 E= 2.908730D+00
MO Center= 3.8D-01, 8.5D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.956726 13 C s 14 -4.968084 1 C s
429 -3.791255 17 N s 41 3.601448 2 C s
398 -3.378840 16 C s 401 3.311024 16 C pz
456 3.086150 18 O s 337 2.769765 13 C pz
405 2.696547 16 C pz 199 -2.476526 8 C s
Vector 364 Occ=0.000000D+00 E= 2.962654D+00
MO Center= 5.9D-02, -9.4D-01, 1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.050803 8 C py 226 -2.655317 9 C s
401 -2.609132 16 C pz 233 2.282105 9 C pz
39 2.247064 2 C py 37 1.987594 2 C s
508 1.986070 21 H s 398 -1.960762 16 C s
334 -1.902530 13 C s 122 -1.783251 5 N s
Vector 365 Occ=0.000000D+00 E= 2.972937D+00
MO Center= -3.3D-01, -3.7D-01, 1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.832385 8 C s 91 -4.344638 4 C s
226 -3.912319 9 C s 201 3.591820 8 C py
508 -3.287509 21 H s 68 -3.168378 3 O s
529 3.013318 23 H s 202 2.282993 8 C pz
401 2.150545 16 C pz 92 -1.889096 4 C px
Vector 366 Occ=0.000000D+00 E= 2.986600D+00
MO Center= 4.1D-02, -7.3D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.883696 1 C s 334 -3.622714 13 C s
311 -2.304724 12 O s 259 -2.127637 10 N py
404 2.119538 16 C py 228 2.054358 9 C py
199 -2.007417 8 C s 226 1.878360 9 C s
233 1.791347 9 C pz 42 -1.736369 2 C px
Vector 367 Occ=0.000000D+00 E= 3.020140D+00
MO Center= -7.8D-03, -6.6D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.987043 4 C s 10 3.244769 1 C s
44 -3.028519 2 C pz 14 2.987824 1 C s
64 2.861858 3 O s 334 -2.529806 13 C s
37 -2.437554 2 C s 122 -2.414703 5 N s
202 -2.028343 8 C pz 201 -1.931473 8 C py
Vector 368 Occ=0.000000D+00 E= 3.049524D+00
MO Center= -3.3D-01, -8.7D-02, 1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 3.652721 16 C s 43 3.400547 2 C py
91 -3.241741 4 C s 39 -3.202066 2 C py
93 -3.035214 4 C py 94 -3.026632 4 C pz
228 2.775020 9 C py 334 -2.769058 13 C s
518 2.467742 22 H s 40 -2.360193 2 C pz
Vector 369 Occ=0.000000D+00 E= 3.082498D+00
MO Center= 4.9D-02, -1.6D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.139224 2 C s 39 3.349698 2 C py
401 -3.000777 16 C pz 334 -2.931333 13 C s
14 -2.825394 1 C s 199 -2.374488 8 C s
122 -2.297669 5 N s 398 -2.077579 16 C s
259 -2.046341 10 N py 337 -2.050176 13 C pz
Vector 370 Occ=0.000000D+00 E= 3.106588D+00
MO Center= 2.9D-01, -6.8D-02, -2.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.828888 4 C s 39 3.292347 2 C py
398 -3.005222 16 C s 199 -2.114040 8 C s
94 1.983228 4 C pz 353 1.939182 14 H s
93 1.913781 4 C py 201 -1.913700 8 C py
10 1.882392 1 C s 518 -1.843669 22 H s
Vector 371 Occ=0.000000D+00 E= 3.131008D+00
MO Center= -1.8D-01, 6.5D-01, 8.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -3.792325 2 C pz 14 3.712257 1 C s
39 2.694019 2 C py 334 2.623347 13 C s
10 2.472172 1 C s 403 2.454128 16 C px
398 -2.425250 16 C s 122 -2.372220 5 N s
37 -2.331073 2 C s 41 -2.170896 2 C s
Vector 372 Occ=0.000000D+00 E= 3.208163D+00
MO Center= 5.5D-01, 3.6D-01, 3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.134276 13 C s 353 -4.037317 14 H s
91 -3.674185 4 C s 228 -3.644339 9 C py
226 -3.451980 9 C s 335 2.983487 13 C px
199 2.923673 8 C s 337 -2.613699 13 C pz
202 2.112560 8 C pz 429 -2.088321 17 N s
Vector 373 Occ=0.000000D+00 E= 3.216597D+00
MO Center= 1.9D-01, -1.1D-01, 7.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.454393 1 C s 91 -4.461169 4 C s
118 2.600399 5 N s 498 -2.527170 20 H s
39 -2.279931 2 C py 42 -1.869426 2 C px
508 -1.861009 21 H s 40 -1.771328 2 C pz
14 1.740119 1 C s 94 -1.680714 4 C pz
Vector 374 Occ=0.000000D+00 E= 3.240578D+00
MO Center= 3.3D-01, -6.9D-02, 3.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 2.946014 16 C s 122 -2.155356 5 N s
37 -1.937914 2 C s 10 -1.750225 1 C s
353 1.699893 14 H s 401 1.644424 16 C pz
335 -1.602651 13 C px 14 -1.592288 1 C s
96 -1.531635 4 C px 518 1.475776 22 H s
Vector 375 Occ=0.000000D+00 E= 3.263900D+00
MO Center= 7.1D-02, -6.9D-01, -6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.369112 1 C s 91 -3.974721 4 C s
41 -2.901793 2 C s 39 -2.768575 2 C py
10 2.675074 1 C s 44 -2.664576 2 C pz
538 2.580308 24 H s 429 2.296035 17 N s
122 2.147559 5 N s 43 2.100743 2 C py
Vector 376 Occ=0.000000D+00 E= 3.294627D+00
MO Center= 1.9D-01, 7.9D-03, 8.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -3.094387 8 C s 91 2.851057 4 C s
353 2.721589 14 H s 94 -2.530758 4 C pz
398 -2.504692 16 C s 429 -2.512359 17 N s
335 -2.381340 13 C px 401 2.267266 16 C pz
334 -2.233426 13 C s 10 -1.769638 1 C s
Vector 377 Occ=0.000000D+00 E= 3.304816D+00
MO Center= 2.9D-01, -1.2D-01, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 3.500508 16 C s 39 3.336382 2 C py
91 3.342931 4 C s 94 2.576724 4 C pz
226 -2.503966 9 C s 37 -2.237387 2 C s
425 -2.014364 17 N s 401 -1.997795 16 C pz
337 -1.952715 13 C pz 122 1.880123 5 N s
Vector 378 Occ=0.000000D+00 E= 3.324506D+00
MO Center= -9.3D-02, -6.0D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.609188 5 N s 14 3.794460 1 C s
10 3.130506 1 C s 43 2.910668 2 C py
334 -2.919185 13 C s 429 2.917457 17 N s
91 2.651828 4 C s 405 -2.405213 16 C pz
41 -2.343114 2 C s 38 -2.265292 2 C px
Vector 379 Occ=0.000000D+00 E= 3.352945D+00
MO Center= 4.3D-01, -3.5D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.121171 9 C s 334 -5.460700 13 C s
91 5.342795 4 C s 10 -4.588185 1 C s
199 -4.496256 8 C s 205 -2.326621 8 C py
40 2.255737 2 C pz 14 -2.123237 1 C s
498 2.065497 20 H s 202 -2.025681 8 C pz
Vector 380 Occ=0.000000D+00 E= 3.380071D+00
MO Center= 1.6D-01, -3.7D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 4.865628 16 C s 91 4.829727 4 C s
226 3.910082 9 C s 199 -3.839000 8 C s
334 -3.825281 13 C s 201 -2.993291 8 C py
10 -2.575029 1 C s 37 -2.459195 2 C s
229 2.264705 9 C pz 14 1.980825 1 C s
Vector 381 Occ=0.000000D+00 E= 3.403242D+00
MO Center= 6.8D-02, 2.7D-02, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.155545 1 C s 398 4.797507 16 C s
425 -3.030802 17 N s 37 -2.782089 2 C s
41 -2.358432 2 C s 42 -2.120334 2 C px
10 1.976938 1 C s 44 -1.968024 2 C pz
199 1.880569 8 C s 429 1.721913 17 N s
Vector 382 Occ=0.000000D+00 E= 3.413477D+00
MO Center= 1.1D-01, -4.5D-01, 3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.995821 2 C s 199 4.499066 8 C s
226 -4.333566 9 C s 398 -3.928233 16 C s
91 -3.223770 4 C s 40 -2.633338 2 C pz
10 2.512179 1 C s 38 2.483512 2 C px
257 2.023734 10 N s 93 -1.994890 4 C py
Vector 383 Occ=0.000000D+00 E= 3.439600D+00
MO Center= 1.3D-01, -3.1D-02, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.170894 5 N s 429 3.852802 17 N s
14 3.788289 1 C s 398 3.744956 16 C s
334 -2.981316 13 C s 37 -2.735416 2 C s
41 -2.706618 2 C s 228 2.413637 9 C py
257 2.274098 10 N s 10 -2.205121 1 C s
Vector 384 Occ=0.000000D+00 E= 3.447628D+00
MO Center= 7.5D-02, -3.3D-01, 2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.930890 4 C s 14 4.262350 1 C s
118 -3.851200 5 N s 37 -3.710691 2 C s
334 -3.566667 13 C s 94 3.490402 4 C pz
228 2.813711 9 C py 429 2.593067 17 N s
41 -2.408194 2 C s 226 2.265623 9 C s
Vector 385 Occ=0.000000D+00 E= 3.488111D+00
MO Center= -5.8D-02, 1.9D-02, 9.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -3.026467 3 O s 37 2.951204 2 C s
398 2.957072 16 C s 334 2.483391 13 C s
425 -2.400373 17 N s 401 1.978757 16 C pz
42 -1.939447 2 C px 65 -1.891246 3 O px
353 -1.826362 14 H s 68 -1.674962 3 O s
Vector 386 Occ=0.000000D+00 E= 3.519752D+00
MO Center= 1.8D-01, -3.7D-01, 1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.934936 1 C s 37 -7.772189 2 C s
14 6.587231 1 C s 40 -4.347663 2 C pz
401 3.031692 16 C pz 13 -2.984299 1 C pz
11 -2.611162 1 C px 44 -2.442024 2 C pz
41 -2.055546 2 C s 38 -1.584419 2 C px
Vector 387 Occ=0.000000D+00 E= 3.530710D+00
MO Center= 2.6D-01, 3.2D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 3.683411 16 C s 14 2.428812 1 C s
337 -2.432593 13 C pz 40 -2.379700 2 C pz
10 2.271650 1 C s 371 -2.079870 15 O s
94 -2.011282 4 C pz 401 -2.005300 16 C pz
68 1.893006 3 O s 375 -1.864614 15 O s
Vector 388 Occ=0.000000D+00 E= 3.561589D+00
MO Center= 3.0D-01, 2.6D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.644093 9 C s 39 3.498082 2 C py
94 3.045968 4 C pz 398 -3.041435 16 C s
93 2.991139 4 C py 199 2.958583 8 C s
429 2.570028 17 N s 253 -2.146227 10 N s
336 2.103861 13 C py 353 -1.971924 14 H s
Vector 389 Occ=0.000000D+00 E= 3.570744D+00
MO Center= 1.9D-01, 2.5D-01, -1.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.871809 13 C s 226 -3.993602 9 C s
228 -3.228013 9 C py 335 3.160992 13 C px
39 -2.877389 2 C py 93 -2.645687 4 C py
353 -2.438520 14 H s 91 -2.380582 4 C s
255 2.134905 10 N py 336 -2.032093 13 C py
Vector 390 Occ=0.000000D+00 E= 3.577889D+00
MO Center= 8.9D-02, -4.1D-01, -9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.425297 8 C s 91 -2.849619 4 C s
38 2.639588 2 C px 227 2.200405 9 C px
92 -2.159463 4 C px 10 -2.046952 1 C s
94 1.798421 4 C pz 122 -1.710003 5 N s
229 -1.647343 9 C pz 201 1.628791 8 C py
Vector 391 Occ=0.000000D+00 E= 3.606432D+00
MO Center= 1.6D-01, -1.6D-01, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.778477 8 C s 14 -5.724326 1 C s
429 -4.220341 17 N s 91 -3.662160 4 C s
10 -3.429455 1 C s 39 -3.222765 2 C py
41 3.045571 2 C s 228 2.741838 9 C py
401 2.529452 16 C pz 398 2.490110 16 C s
Vector 392 Occ=0.000000D+00 E= 3.619140D+00
MO Center= 7.3D-02, -4.5D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.197086 8 C s 10 5.659489 1 C s
14 4.952334 1 C s 334 -3.774529 13 C s
91 -3.501254 4 C s 38 -2.261055 2 C px
13 -2.219235 1 C pz 228 2.169908 9 C py
40 -1.908689 2 C pz 227 1.634442 9 C px
Vector 393 Occ=0.000000D+00 E= 3.627759D+00
MO Center= 1.8D-01, -2.5D-01, 5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.505959 1 C s 14 3.797093 1 C s
508 -2.856314 21 H s 122 2.495252 5 N s
40 -2.303581 2 C pz 11 -2.030802 1 C px
41 -1.868840 2 C s 335 1.721900 13 C px
91 -1.576356 4 C s 199 1.558375 8 C s
Vector 394 Occ=0.000000D+00 E= 3.644773D+00
MO Center= 1.5D-01, -2.2D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.813809 4 C s 334 -2.715527 13 C s
122 -2.459170 5 N s 518 -2.111710 22 H s
353 1.940757 14 H s 8 1.692430 1 C py
202 -1.619603 8 C pz 97 -1.367475 4 C py
14 -1.319291 1 C s 398 -1.319344 16 C s
Vector 395 Occ=0.000000D+00 E= 3.654424D+00
MO Center= 2.2D-01, -3.1D-01, -8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.504448 8 C s 226 -4.643597 9 C s
91 -2.718486 4 C s 228 2.515903 9 C py
201 2.318555 8 C py 405 -2.172406 16 C pz
118 -2.130915 5 N s 227 2.109832 9 C px
92 -1.963709 4 C px 400 -1.887484 16 C py
Vector 396 Occ=0.000000D+00 E= 3.668633D+00
MO Center= 1.3D-01, -2.3D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.910931 13 C s 91 4.617946 4 C s
398 -4.204598 16 C s 401 3.619542 16 C pz
337 3.237223 13 C pz 226 -3.111209 9 C s
202 -3.007197 8 C pz 200 2.707942 8 C px
228 2.690597 9 C py 498 -2.610377 20 H s
Vector 397 Occ=0.000000D+00 E= 3.684780D+00
MO Center= 2.2D-01, -3.5D-01, 8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.060736 9 C s 91 -5.197433 4 C s
334 -4.318200 13 C s 200 -2.638818 8 C px
40 -2.408430 2 C pz 336 2.266750 13 C py
38 2.240691 2 C px 227 -2.244447 9 C px
201 -2.131796 8 C py 92 -2.053993 4 C px
Vector 398 Occ=0.000000D+00 E= 3.695379D+00
MO Center= 8.8D-03, -1.4D-01, 1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -2.983287 9 C py 94 2.881637 4 C pz
337 -2.601865 13 C pz 498 -2.480538 20 H s
401 -2.447227 16 C pz 202 2.213190 8 C pz
93 2.149471 4 C py 200 -2.156226 8 C px
11 1.722578 1 C px 39 1.607557 2 C py
Vector 399 Occ=0.000000D+00 E= 3.714263D+00
MO Center= 4.7D-01, 5.5D-01, -2.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 8.889948 9 C s 199 -5.760307 8 C s
398 -4.270001 16 C s 336 3.586706 13 C py
14 -3.312243 1 C s 337 2.872481 13 C pz
91 2.830207 4 C s 401 2.671933 16 C pz
335 -2.501731 13 C px 228 2.324918 9 C py
Vector 400 Occ=0.000000D+00 E= 3.725024D+00
MO Center= 2.1D-01, 1.1D-01, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 6.583727 16 C s 37 -3.877348 2 C s
199 -2.601509 8 C s 334 -2.562808 13 C s
14 -2.340631 1 C s 400 -2.272932 16 C py
337 -2.213300 13 C pz 39 -2.142517 2 C py
257 1.750729 10 N s 353 1.685308 14 H s
Vector 401 Occ=0.000000D+00 E= 3.741549D+00
MO Center= -8.1D-02, 2.0D-01, 5.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.482470 5 N s 401 3.411031 16 C pz
37 -3.014918 2 C s 14 2.926421 1 C s
39 -2.821662 2 C py 398 2.716097 16 C s
399 -2.380421 16 C px 334 2.004065 13 C s
43 1.873897 2 C py 425 -1.616904 17 N s
Vector 402 Occ=0.000000D+00 E= 3.751951D+00
MO Center= 7.3D-02, 7.6D-02, 6.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.066174 4 C s 257 -1.943910 10 N s
38 1.745384 2 C px 400 1.606497 16 C py
40 -1.512222 2 C pz 399 1.342368 16 C px
233 -1.205516 9 C pz 98 -1.154579 4 C pz
401 -1.145123 16 C pz 51 -1.033023 2 C d -1
Vector 403 Occ=0.000000D+00 E= 3.762988D+00
MO Center= 9.4D-02, -2.1D-01, 4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.823739 1 C s 14 4.705342 1 C s
334 -4.478256 13 C s 336 3.573437 13 C py
398 3.371816 16 C s 37 -3.333138 2 C s
226 3.247397 9 C s 228 3.234664 9 C py
91 -2.947103 4 C s 39 -2.517115 2 C py
Vector 404 Occ=0.000000D+00 E= 3.775215D+00
MO Center= 2.3D-02, -4.3D-01, 9.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.778071 4 C s 37 -5.975193 2 C s
39 5.369174 2 C py 334 -4.704416 13 C s
93 4.247504 4 C py 40 3.726472 2 C pz
12 -2.614755 1 C py 176 2.407822 7 O s
125 -2.122315 5 N pz 94 2.021931 4 C pz
Vector 405 Occ=0.000000D+00 E= 3.803978D+00
MO Center= 1.3D-01, -7.3D-02, 3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.730544 4 C s 37 -5.420569 2 C s
398 4.900853 16 C s 199 -4.183310 8 C s
334 -4.152262 13 C s 429 3.459771 17 N s
14 3.312402 1 C s 40 2.925346 2 C pz
400 -2.508050 16 C py 94 -2.382330 4 C pz
Vector 406 Occ=0.000000D+00 E= 3.823980D+00
MO Center= -1.1D-01, -2.9D-02, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -8.454704 16 C s 37 7.724200 2 C s
91 -7.073571 4 C s 199 4.537704 8 C s
334 4.379119 13 C s 40 -3.856320 2 C pz
226 -3.326225 9 C s 10 2.876668 1 C s
39 2.349333 2 C py 429 2.295571 17 N s
Vector 407 Occ=0.000000D+00 E= 3.838498D+00
MO Center= 2.8D-01, 2.7D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -4.859880 16 C s 334 4.582696 13 C s
199 -3.623720 8 C s 228 -3.524968 9 C py
425 3.053712 17 N s 429 2.367333 17 N s
227 -1.903310 9 C px 508 -1.873198 21 H s
400 -1.529955 16 C py 255 1.392420 10 N py
Vector 408 Occ=0.000000D+00 E= 3.859340D+00
MO Center= -9.6D-02, -4.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.304617 2 C s 94 -4.053664 4 C pz
39 -3.722025 2 C py 200 3.336834 8 C px
93 -2.892052 4 C py 202 -2.777291 8 C pz
228 2.456715 9 C py 334 -1.550875 13 C s
201 1.473377 8 C py 199 -1.461434 8 C s
Vector 409 Occ=0.000000D+00 E= 3.880903D+00
MO Center= 1.6D-02, -2.9D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.271399 13 C s 398 -3.997139 16 C s
37 3.811304 2 C s 10 3.728091 1 C s
91 -2.810504 4 C s 400 2.366751 16 C py
38 2.224222 2 C px 518 -1.864365 22 H s
226 -1.820149 9 C s 40 -1.791510 2 C pz
Vector 410 Occ=0.000000D+00 E= 3.889554D+00
MO Center= -4.9D-01, -8.2D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.885914 13 C s 14 4.945305 1 C s
91 -3.350173 4 C s 44 -2.698729 2 C pz
41 -2.302251 2 C s 42 -2.059708 2 C px
228 -1.995657 9 C py 97 -1.971739 4 C py
401 1.927695 16 C pz 43 1.902140 2 C py
Vector 411 Occ=0.000000D+00 E= 3.901171D+00
MO Center= 6.0D-01, -1.3D-01, -6.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 3.335575 13 C s 398 -2.848513 16 C s
228 -2.107636 9 C py 429 2.028438 17 N s
10 2.007932 1 C s 37 1.957402 2 C s
339 1.912621 13 C px 39 1.772038 2 C py
341 1.774364 13 C pz 226 -1.662665 9 C s
Vector 412 Occ=0.000000D+00 E= 3.917279D+00
MO Center= 3.2D-02, 2.1D-01, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -3.563399 16 C s 226 3.338807 9 C s
39 3.276687 2 C py 14 -2.637590 1 C s
93 2.051098 4 C py 429 1.972018 17 N s
91 1.790856 4 C s 337 1.677064 13 C pz
44 1.488462 2 C pz 334 -1.442984 13 C s
Vector 413 Occ=0.000000D+00 E= 3.925778D+00
MO Center= 2.8D-01, 6.4D-01, 9.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.769637 2 C py 37 2.726584 2 C s
398 -2.416611 16 C s 38 2.208712 2 C px
228 -2.077334 9 C py 404 -1.991465 16 C py
226 -1.977059 9 C s 122 -1.897294 5 N s
10 -1.827707 1 C s 91 1.764163 4 C s
Vector 414 Occ=0.000000D+00 E= 3.936207D+00
MO Center= 2.6D-01, 3.0D-01, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.588285 2 C s 91 -4.680626 4 C s
226 -3.748860 9 C s 398 -3.412947 16 C s
14 3.346342 1 C s 40 -2.700489 2 C pz
10 2.436298 1 C s 400 2.315920 16 C py
93 -2.211989 4 C py 334 1.930507 13 C s
Vector 415 Occ=0.000000D+00 E= 3.962396D+00
MO Center= 5.8D-01, 1.2D+00, -1.5D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.752252 1 C s 253 2.172409 10 N s
41 -1.910529 2 C s 226 -1.834642 9 C s
228 -1.744652 9 C py 429 1.674571 17 N s
91 -1.444999 4 C s 340 -1.361419 13 C py
259 -1.352500 10 N py 311 -1.307275 12 O s
Vector 416 Occ=0.000000D+00 E= 3.976354D+00
MO Center= 1.9D-01, -3.1D-02, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.726057 1 C s 398 3.253413 16 C s
41 -2.304796 2 C s 429 2.124983 17 N s
456 -2.006732 18 O s 122 1.882240 5 N s
405 -1.838006 16 C pz 91 1.797528 4 C s
334 -1.652261 13 C s 426 -1.581844 17 N px
Vector 417 Occ=0.000000D+00 E= 3.992417D+00
MO Center= -1.9D-01, 1.3D-01, 1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.055189 8 C s 91 -2.367042 4 C s
226 -2.265203 9 C s 398 -1.469998 16 C s
201 1.407504 8 C py 93 -1.367760 4 C py
40 -1.212365 2 C pz 38 1.187033 2 C px
92 -1.192655 4 C px 14 1.179570 1 C s
Vector 418 Occ=0.000000D+00 E= 3.999704D+00
MO Center= -6.0D-01, 6.4D-01, 8.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.569676 1 C s 429 4.169790 17 N s
398 -4.092230 16 C s 334 -3.489401 13 C s
401 -3.310976 16 C pz 37 2.692231 2 C s
10 2.390554 1 C s 43 2.243889 2 C py
44 -2.223673 2 C pz 39 2.187985 2 C py
Vector 419 Occ=0.000000D+00 E= 4.018256D+00
MO Center= -1.0D-03, -4.0D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 -2.416787 16 C s 401 2.321805 16 C pz
334 2.213220 13 C s 38 1.795230 2 C px
64 1.480701 3 O s 68 1.477178 3 O s
10 -1.468751 1 C s 337 1.471440 13 C pz
40 -1.341858 2 C pz 94 1.345644 4 C pz
Vector 420 Occ=0.000000D+00 E= 4.033755D+00
MO Center= -2.0D-01, 3.6D-01, 7.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 3.732518 16 C pz 37 -3.228401 2 C s
538 -2.916362 24 H s 199 -2.778780 8 C s
94 -2.735716 4 C pz 399 -2.541713 16 C px
39 -2.360097 2 C py 400 -2.256297 16 C py
337 2.081424 13 C pz 429 1.978467 17 N s
Vector 421 Occ=0.000000D+00 E= 4.057913D+00
MO Center= 5.9D-02, -1.1D+00, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -2.258640 13 C s 10 2.219354 1 C s
14 2.222418 1 C s 94 -2.169905 4 C pz
37 2.107366 2 C s 228 2.087853 9 C py
41 -1.628189 2 C s 43 1.515224 2 C py
93 -1.507590 4 C py 403 1.505092 16 C px
Vector 422 Occ=0.000000D+00 E= 4.080291D+00
MO Center= 6.0D-02, -3.2D-01, 7.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.529054 4 C s 14 3.065550 1 C s
10 -2.569050 1 C s 334 -2.556145 13 C s
94 2.485436 4 C pz 39 2.349903 2 C py
40 2.318306 2 C pz 44 -1.986674 2 C pz
398 1.941845 16 C s 257 1.677356 10 N s
Vector 423 Occ=0.000000D+00 E= 4.107233D+00
MO Center= 1.3D-02, -4.6D-02, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.695887 2 C py 257 -3.329667 10 N s
93 1.971949 4 C py 91 1.921074 4 C s
122 1.656343 5 N s 401 -1.466718 16 C pz
40 1.377241 2 C pz 10 -1.346382 1 C s
226 1.230723 9 C s 94 1.206876 4 C pz
Vector 424 Occ=0.000000D+00 E= 4.130090D+00
MO Center= 4.2D-01, 7.9D-01, -6.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 5.214426 16 C s 334 -3.076121 13 C s
14 2.086335 1 C s 91 -1.953483 4 C s
228 1.905939 9 C py 118 1.792699 5 N s
37 -1.702991 2 C s 199 1.635371 8 C s
43 -1.540581 2 C py 336 1.527627 13 C py
Vector 425 Occ=0.000000D+00 E= 4.134037D+00
MO Center= -9.7D-02, 7.4D-02, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.376600 1 C s 398 -3.555866 16 C s
91 3.440555 4 C s 401 -2.696806 16 C pz
39 2.593615 2 C py 425 1.951741 17 N s
199 -1.937735 8 C s 429 1.911308 17 N s
44 -1.774336 2 C pz 41 -1.614251 2 C s
Vector 426 Occ=0.000000D+00 E= 4.153572D+00
MO Center= 2.2D-01, 9.5D-03, 8.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.945083 1 C s 37 3.015228 2 C s
199 -2.555527 8 C s 39 2.051230 2 C py
91 2.004890 4 C s 43 1.730913 2 C py
257 1.518763 10 N s 41 -1.357054 2 C s
64 -1.245009 3 O s 40 1.238048 2 C pz
Vector 427 Occ=0.000000D+00 E= 4.167585D+00
MO Center= 7.4D-02, 4.8D-02, 9.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 9.162139 4 C s 199 -5.996364 8 C s
37 -5.341017 2 C s 226 5.173921 9 C s
334 -4.996470 13 C s 40 3.812388 2 C pz
398 3.219673 16 C s 400 -2.688813 16 C py
10 -2.479625 1 C s 93 2.370295 4 C py
Vector 428 Occ=0.000000D+00 E= 4.210380D+00
MO Center= -4.7D-02, 3.4D-01, 1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.767790 4 C s 199 -3.828229 8 C s
44 2.749448 2 C pz 14 -2.640955 1 C s
398 2.647274 16 C s 226 2.334438 9 C s
334 -2.246710 13 C s 37 -2.221584 2 C s
40 2.104767 2 C pz 336 2.006768 13 C py
Vector 429 Occ=0.000000D+00 E= 4.226514D+00
MO Center= 4.2D-01, -2.7D-02, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.326840 13 C s 199 4.200030 8 C s
226 -3.125021 9 C s 94 2.421850 4 C pz
39 2.101855 2 C py 398 -1.798342 16 C s
93 1.679160 4 C py 14 -1.451745 1 C s
12 -1.376148 1 C py 402 1.262605 16 C s
Vector 430 Occ=0.000000D+00 E= 4.234608D+00
MO Center= 3.7D-01, 3.6D-02, 1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.731759 8 C s 14 4.622697 1 C s
226 -4.610894 9 C s 334 4.476876 13 C s
398 -4.237587 16 C s 91 -4.175905 4 C s
37 2.823982 2 C s 41 -2.830675 2 C s
336 -2.586305 13 C py 10 2.193660 1 C s
Vector 431 Occ=0.000000D+00 E= 4.240888D+00
MO Center= 2.6D-01, -5.6D-01, 4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.235238 8 C s 91 -5.260186 4 C s
226 -5.133643 9 C s 334 3.242407 13 C s
14 -2.797496 1 C s 39 -2.363892 2 C py
92 -2.070629 4 C px 202 2.001288 8 C pz
429 -1.961773 17 N s 456 1.908124 18 O s
Vector 432 Occ=0.000000D+00 E= 4.266200D+00
MO Center= -9.3D-02, 1.2D-01, 1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.175017 2 C py 398 -4.725947 16 C s
400 3.682853 16 C py 14 -2.974311 1 C s
91 2.668963 4 C s 37 2.398457 2 C s
38 2.399565 2 C px 226 -1.945606 9 C s
42 1.923145 2 C px 334 1.761551 13 C s
Vector 433 Occ=0.000000D+00 E= 4.275636D+00
MO Center= -2.6D-01, -9.3D-01, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.571714 8 C s 37 3.640119 2 C s
226 -3.419368 9 C s 14 -2.422724 1 C s
91 -2.021987 4 C s 44 1.952864 2 C pz
228 1.904635 9 C py 398 -1.785378 16 C s
201 1.737652 8 C py 200 1.574073 8 C px
Vector 434 Occ=0.000000D+00 E= 4.298435D+00
MO Center= 4.0D-01, 1.5D+00, -1.7D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 3.570102 13 C s 398 -3.319408 16 C s
549 3.071017 25 H s 375 -2.284566 15 O s
529 -1.991857 23 H s 199 -1.674415 8 C s
68 1.528316 3 O s 401 1.249072 16 C pz
91 1.232707 4 C s 378 1.202053 15 O pz
Vector 435 Occ=0.000000D+00 E= 4.320405D+00
MO Center= 1.8D-01, 5.6D-01, -2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.052507 4 C s 529 -2.730325 23 H s
68 2.332439 3 O s 226 -2.308224 9 C s
336 -1.950049 13 C py 398 1.916849 16 C s
375 1.772209 15 O s 334 -1.683052 13 C s
401 -1.619340 16 C pz 14 -1.431633 1 C s
Vector 436 Occ=0.000000D+00 E= 4.345413D+00
MO Center= -2.6D-01, 4.1D-01, 6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.226068 2 C s 398 -4.990888 16 C s
337 3.864000 13 C pz 91 -3.353806 4 C s
529 2.846816 23 H s 10 2.694224 1 C s
93 -2.405699 4 C py 40 -2.116116 2 C pz
14 1.997297 1 C s 199 1.959526 8 C s
Vector 437 Occ=0.000000D+00 E= 4.360875D+00
MO Center= 3.8D-01, 4.3D-01, 6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 4.644676 13 C pz 398 -4.194817 16 C s
14 2.961764 1 C s 42 -2.874139 2 C px
401 2.628453 16 C pz 44 -2.499933 2 C pz
226 2.214036 9 C s 43 2.133453 2 C py
37 -2.110537 2 C s 334 2.095921 13 C s
Vector 438 Occ=0.000000D+00 E= 4.390915D+00
MO Center= -3.8D-01, 1.0D+00, 8.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 4.813809 16 C s 199 -4.358299 8 C s
429 -3.288999 17 N s 337 -3.018192 13 C pz
91 2.497075 4 C s 335 2.004867 13 C px
529 2.009629 23 H s 228 -1.929917 9 C py
68 -1.695179 3 O s 336 -1.601786 13 C py
Vector 439 Occ=0.000000D+00 E= 4.411866D+00
MO Center= 1.5D-01, 3.1D-01, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.674619 1 C s 14 2.197015 1 C s
398 -1.841384 16 C s 429 -1.827550 17 N s
499 -1.642630 20 H s 405 1.571141 16 C pz
199 1.556288 8 C s 519 -1.559928 22 H s
91 -1.449910 4 C s 498 -1.373403 20 H s
Vector 440 Occ=0.000000D+00 E= 4.464313D+00
MO Center= 4.5D-01, -9.4D-01, -9.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.285891 4 C s 199 -3.362056 8 C s
226 2.553985 9 C s 429 2.557944 17 N s
334 -2.523637 13 C s 37 -2.452270 2 C s
42 -2.324625 2 C px 205 2.301031 8 C py
14 2.065138 1 C s 228 2.018213 9 C py
Vector 441 Occ=0.000000D+00 E= 4.481998D+00
MO Center= 3.7D-01, 1.6D-01, 5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 4.133624 16 C s 337 -3.764758 13 C pz
14 3.582226 1 C s 228 -3.575924 9 C py
91 -3.551308 4 C s 335 2.498278 13 C px
202 2.318227 8 C pz 429 2.283325 17 N s
41 -2.244908 2 C s 200 -2.219188 8 C px
Vector 442 Occ=0.000000D+00 E= 4.493761D+00
MO Center= -6.6D-02, 9.5D-01, 1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.409564 2 C py 122 -3.025088 5 N s
228 -2.734725 9 C py 456 2.688088 18 O s
93 2.656328 4 C py 401 -2.597240 16 C pz
94 2.422351 4 C pz 38 2.329426 2 C px
91 2.322604 4 C s 199 -2.281897 8 C s
Vector 443 Occ=0.000000D+00 E= 4.556885D+00
MO Center= 6.3D-01, 1.8D-01, -3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.599602 8 C s 226 -3.615511 9 C s
14 -2.899824 1 C s 284 -2.781739 11 O s
10 -2.715690 1 C s 259 2.677891 10 N py
337 -2.478791 13 C pz 401 -2.417132 16 C pz
334 -2.321120 13 C s 538 -2.168729 24 H s
Vector 444 Occ=0.000000D+00 E= 4.584121D+00
MO Center= -5.3D-01, -1.0D+00, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.635963 2 C s 94 -4.643537 4 C pz
200 3.821201 8 C px 93 -3.770325 4 C py
226 -3.735332 9 C s 202 -3.687416 8 C pz
14 3.371602 1 C s 334 -3.273625 13 C s
125 -2.722421 5 N pz 228 2.552571 9 C py
Vector 445 Occ=0.000000D+00 E= 4.709490D+00
MO Center= -3.0D-01, -4.6D-01, 1.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.477729 1 C s 37 -2.980708 2 C s
10 2.774385 1 C s 41 -1.817281 2 C s
199 1.665544 8 C s 94 1.435782 4 C pz
118 -1.337861 5 N s 44 -1.300829 2 C pz
89 -1.258923 4 C py 402 -1.220774 16 C s
Vector 446 Occ=0.000000D+00 E= 4.712274D+00
MO Center= 4.5D-01, -7.8D-01, -8.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.861504 8 C s 226 -5.656817 9 C s
91 -4.275934 4 C s 398 -2.884767 16 C s
253 2.723024 10 N s 538 -2.638434 24 H s
425 2.121868 17 N s 122 -1.837984 5 N s
213 1.754156 8 C d -1 216 -1.648248 8 C d 2
Vector 447 Occ=0.000000D+00 E= 4.770949D+00
MO Center= -3.7D-01, -6.7D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.112849 4 C s 118 -3.998555 5 N s
14 -2.875448 1 C s 226 -2.348472 9 C s
253 2.068776 10 N s 398 -1.822806 16 C s
44 1.621413 2 C pz 425 1.510953 17 N s
120 -1.489955 5 N py 10 -1.289212 1 C s
Vector 448 Occ=0.000000D+00 E= 4.798459D+00
MO Center= 5.6D-01, 1.2D+00, 4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 -5.265520 17 N s 398 5.157080 16 C s
226 -3.980933 9 C s 253 3.184537 10 N s
427 2.061041 17 N py 400 1.579794 16 C py
396 1.561433 16 C py 483 -1.547034 19 O s
205 1.265176 8 C py 397 1.218467 16 C pz
Vector 449 Occ=0.000000D+00 E= 4.902318D+00
MO Center= -1.6D-01, -1.5D+00, -5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.581463 8 C px 228 1.475222 9 C py
93 -1.274734 4 C py 37 1.251199 2 C s
226 -1.185774 9 C s 202 -0.995061 8 C pz
201 0.987809 8 C py 94 -0.917601 4 C pz
199 0.884533 8 C s 122 -0.867145 5 N s
Vector 450 Occ=0.000000D+00 E= 4.915127D+00
MO Center= -1.1D-01, -9.9D-01, -3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.374929 9 C s 91 2.232010 4 C s
37 -1.847342 2 C s 14 -1.479913 1 C s
118 -1.468985 5 N s 257 -1.098586 10 N s
41 0.997429 2 C s 336 0.988876 13 C py
44 0.959308 2 C pz 334 -0.959086 13 C s
Vector 451 Occ=0.000000D+00 E= 4.927408D+00
MO Center= -6.8D-01, -1.7D+00, 2.2D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.512925 8 C s 37 -1.693011 2 C s
91 -1.373474 4 C s 398 1.144182 16 C s
94 1.040323 4 C pz 202 1.041817 8 C pz
92 -0.992050 4 C px 93 0.861497 4 C py
130 -0.759717 5 N d 2 40 0.717275 2 C pz
Vector 452 Occ=0.000000D+00 E= 4.941261D+00
MO Center= 1.4D+00, -7.1D-01, -2.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -2.683035 13 C s 199 2.534294 8 C s
228 1.696077 9 C py 226 -1.496042 9 C s
398 1.152319 16 C s 227 1.097342 9 C px
201 1.051916 8 C py 200 0.985349 8 C px
263 0.883678 10 N d 0 268 -0.833247 10 N d 0
Vector 453 Occ=0.000000D+00 E= 4.960410D+00
MO Center= 1.5D-01, -2.5D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.834913 9 C s 91 -2.809728 4 C s
253 -2.523082 10 N s 39 -2.376542 2 C py
94 -2.029586 4 C pz 118 2.035548 5 N s
334 -1.998775 13 C s 228 1.960800 9 C py
336 1.856116 13 C py 37 1.803216 2 C s
Vector 454 Occ=0.000000D+00 E= 4.975786D+00
MO Center= 1.7D-01, 5.1D-01, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.640985 4 C s 37 2.551346 2 C s
226 -2.377044 9 C s 398 -1.640029 16 C s
205 1.459504 8 C py 40 -1.361058 2 C pz
14 1.241114 1 C s 539 1.210927 24 H s
201 1.151928 8 C py 93 -1.099475 4 C py
Vector 455 Occ=0.000000D+00 E= 4.987767D+00
MO Center= -6.5D-02, -6.3D-03, 1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.600136 2 C s 91 -3.336669 4 C s
398 -2.413047 16 C s 334 1.924584 13 C s
205 1.836049 8 C py 226 -1.821523 9 C s
40 -1.585797 2 C pz 539 1.389670 24 H s
93 -1.326386 4 C py 44 1.296654 2 C pz
Vector 456 Occ=0.000000D+00 E= 5.029691D+00
MO Center= 1.4D-01, 1.7D+00, 9.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.635983 1 C s 10 1.241715 1 C s
37 1.213969 2 C s 39 -1.029604 2 C py
94 -0.835552 4 C pz 339 0.796921 13 C px
428 0.743892 17 N pz 508 -0.731336 21 H s
529 0.709749 23 H s 228 0.704031 9 C py
Vector 457 Occ=0.000000D+00 E= 5.058227D+00
MO Center= 7.6D-01, -1.2D-01, -8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.846198 8 C s 334 -1.342749 13 C s
176 -1.243315 7 O s 205 -1.226454 8 C py
224 1.210146 9 C py 332 1.178291 13 C py
91 -1.139698 4 C s 398 -1.116741 16 C s
259 1.047868 10 N py 311 1.049430 12 O s
Vector 458 Occ=0.000000D+00 E= 5.076502D+00
MO Center= 1.2D+00, -1.7D+00, -2.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 1.236878 17 N s 14 1.083011 1 C s
304 0.930641 12 O px 199 -0.917521 8 C s
43 -0.901084 2 C py 44 -0.879205 2 C pz
306 0.848669 12 O pz 98 0.825683 4 C pz
339 0.779736 13 C px 226 0.775745 9 C s
Vector 459 Occ=0.000000D+00 E= 5.082752D+00
MO Center= -9.2D-01, -2.4D+00, -2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.355408 2 C s 149 -1.256634 6 O s
334 -1.123920 13 C s 124 -1.008909 5 N py
42 -0.953354 2 C px 403 0.942797 16 C px
97 0.906661 4 C py 176 0.904868 7 O s
142 -0.848792 6 O px 93 -0.786485 4 C py
Vector 460 Occ=0.000000D+00 E= 5.102428D+00
MO Center= 1.9D+00, -6.4D-02, -2.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.836904 10 N s 91 -1.479953 4 C s
37 1.470287 2 C s 284 -1.402133 11 O s
260 -1.147737 10 N pz 259 1.081805 10 N py
279 1.033698 11 O pz 334 1.018291 13 C s
233 0.988006 9 C pz 43 0.977843 2 C py
Vector 461 Occ=0.000000D+00 E= 5.108542D+00
MO Center= -1.1D+00, -8.5D-01, 1.8D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.976601 1 C s 44 -1.460564 2 C pz
122 1.023059 5 N s 118 0.978662 5 N s
259 0.969941 10 N py 169 -0.950917 7 O px
206 -0.935866 8 C pz 284 -0.915714 11 O s
401 -0.916682 16 C pz 123 0.906435 5 N px
Vector 462 Occ=0.000000D+00 E= 5.121354D+00
MO Center= -7.1D-01, -5.3D-01, 1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.663425 5 N s 14 2.613148 1 C s
43 2.169580 2 C py 44 -1.804962 2 C pz
39 -1.671141 2 C py 41 -1.671013 2 C s
176 -1.622899 7 O s 93 -1.383958 4 C py
125 1.364241 5 N pz 94 -1.350319 4 C pz
Vector 463 Occ=0.000000D+00 E= 5.132202D+00
MO Center= 7.6D-01, 2.5D+00, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.033062 1 C s 429 1.547276 17 N s
37 1.410730 2 C s 405 -1.182966 16 C pz
476 1.083429 19 O px 226 -1.037464 9 C s
401 -1.028588 16 C pz 336 -0.972938 13 C py
483 -0.894783 19 O s 472 -0.862353 19 O px
Vector 464 Occ=0.000000D+00 E= 5.137812D+00
MO Center= 2.2D-01, -9.5D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.661250 7 O s 226 2.640799 9 C s
125 -2.202779 5 N pz 149 -1.961457 6 O s
311 -1.866364 12 O s 91 1.683913 4 C s
259 -1.684231 10 N py 199 -1.513512 8 C s
404 1.487066 16 C py 37 -1.406510 2 C s
Vector 465 Occ=0.000000D+00 E= 5.146516D+00
MO Center= -4.9D-02, -8.0D-01, 9.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.224035 5 N s 98 2.212871 4 C pz
199 2.166338 8 C s 91 -1.953667 4 C s
206 -1.933847 8 C pz 284 -1.813632 11 O s
259 1.799540 10 N py 311 1.711261 12 O s
44 -1.670039 2 C pz 97 -1.496339 4 C py
Vector 466 Occ=0.000000D+00 E= 5.154161D+00
MO Center= -3.2D-01, -1.9D+00, -5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.423076 6 O s 311 -3.252598 12 O s
125 3.208001 5 N pz 259 -2.940262 10 N py
176 -2.608486 7 O s 124 2.445022 5 N py
204 -2.149139 8 C px 122 -2.054098 5 N s
14 -1.840150 1 C s 257 1.709207 10 N s
Vector 467 Occ=0.000000D+00 E= 5.159459D+00
MO Center= 4.8D-01, 6.7D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.387535 17 N s 483 -3.365102 19 O s
14 -2.915008 1 C s 37 2.690619 2 C s
398 -2.681851 16 C s 257 2.358667 10 N s
334 2.096027 13 C s 431 1.748678 17 N py
430 1.645416 17 N px 404 -1.620564 16 C py
Vector 468 Occ=0.000000D+00 E= 5.182363D+00
MO Center= 2.0D-01, 1.7D+00, 8.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.760811 17 N s 483 -2.008015 19 O s
176 1.889887 7 O s 284 1.883148 11 O s
122 -1.658986 5 N s 125 -1.562709 5 N pz
91 1.503549 4 C s 257 -1.318204 10 N s
39 1.282561 2 C py 259 -1.050581 10 N py
Vector 469 Occ=0.000000D+00 E= 5.204100D+00
MO Center= 1.8D-01, 4.3D-01, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.107432 11 O s 149 2.771183 6 O s
259 -2.702393 10 N py 483 -2.700937 19 O s
456 2.469340 18 O s 432 -2.424332 17 N pz
125 2.401363 5 N pz 341 -1.845490 13 C pz
176 -1.824912 7 O s 311 -1.817378 12 O s
Vector 470 Occ=0.000000D+00 E= 5.206768D+00
MO Center= 4.0D-02, -6.3D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.436146 5 N s 176 -3.150327 7 O s
257 -2.995824 10 N s 284 2.889750 11 O s
97 2.705837 4 C py 233 -2.299555 9 C pz
125 1.977012 5 N pz 398 1.717106 16 C s
96 1.648297 4 C px 258 -1.613187 10 N px
Vector 471 Occ=0.000000D+00 E= 5.227758D+00
MO Center= 8.7D-02, -7.9D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 2.682555 11 O s 176 2.400451 7 O s
259 -2.135426 10 N py 122 -2.075767 5 N s
257 -1.926434 10 N s 91 -1.766737 4 C s
483 -1.765701 19 O s 199 1.615786 8 C s
401 1.485600 16 C pz 340 -1.464080 13 C py
Vector 472 Occ=0.000000D+00 E= 5.243006D+00
MO Center= 3.4D-02, -1.1D-01, -4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 2.374633 16 C s 429 -2.286254 17 N s
456 1.719128 18 O s 91 -1.605431 4 C s
44 1.424255 2 C pz 334 -1.411321 13 C s
14 -1.319104 1 C s 257 -1.259015 10 N s
337 -1.201768 13 C pz 196 -1.080517 8 C px
Vector 473 Occ=0.000000D+00 E= 5.253363D+00
MO Center= 3.6D-01, 7.7D-01, -5.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 4.992249 17 N s 456 -2.830719 18 O s
199 -2.180738 8 C s 226 1.964681 9 C s
398 -1.663492 16 C s 336 1.568185 13 C py
405 -1.430918 16 C pz 37 1.394500 2 C s
257 -1.287710 10 N s 42 -1.150314 2 C px
Vector 474 Occ=0.000000D+00 E= 5.272941D+00
MO Center= 1.1D-02, 1.7D+00, 7.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 5.835199 18 O s 432 -4.043376 17 N pz
483 -3.663140 19 O s 430 3.447031 17 N px
122 2.354189 5 N s 340 -2.127499 13 C py
43 1.898065 2 C py 341 -1.794317 13 C pz
336 1.441330 13 C py 429 -1.314405 17 N s
Vector 475 Occ=0.000000D+00 E= 5.292094D+00
MO Center= 2.1D-01, 1.8D+00, 5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.242828 1 C s 340 1.308519 13 C py
431 -1.235032 17 N py 44 -1.205224 2 C pz
257 -1.095216 10 N s 336 -1.099529 13 C py
483 1.077321 19 O s 405 -0.978756 16 C pz
41 -0.928689 2 C s 429 -0.905035 17 N s
Vector 476 Occ=0.000000D+00 E= 5.353773D+00
MO Center= -1.4D+00, 4.2D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 4.181551 16 C s 14 3.971859 1 C s
44 -3.753943 2 C pz 40 3.319794 2 C pz
91 3.241563 4 C s 37 -2.744832 2 C s
199 -2.656320 8 C s 400 -2.008517 16 C py
41 -1.733990 2 C s 122 1.713670 5 N s
Vector 477 Occ=0.000000D+00 E= 5.500518D+00
MO Center= -1.3D-01, -9.4D-01, -3.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.635681 5 N s 334 -2.441173 13 C s
257 1.918404 10 N s 199 -1.476081 8 C s
256 1.329572 10 N pz 229 1.322080 9 C pz
37 -1.311400 2 C s 398 1.278765 16 C s
228 1.250326 9 C py 132 -1.238027 5 N d -1
Vector 478 Occ=0.000000D+00 E= 5.515952D+00
MO Center= 5.0D-02, -3.6D-01, -3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 2.441713 17 N s 37 -1.856246 2 C s
257 1.840081 10 N s 39 1.574820 2 C py
91 1.496510 4 C s 14 1.352103 1 C s
334 -1.194701 13 C s 231 -1.138955 9 C px
93 1.103604 4 C py 105 1.093645 4 C d -1
Vector 479 Occ=0.000000D+00 E= 5.550620D+00
MO Center= -1.6D-01, 9.9D-01, -3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.526383 17 N s 199 2.748453 8 C s
122 -2.499096 5 N s 226 -1.986932 9 C s
425 1.910327 17 N s 400 -1.897439 16 C py
427 -1.803847 17 N py 375 -1.732622 15 O s
93 -1.686820 4 C py 405 -1.672009 16 C pz
Vector 480 Occ=0.000000D+00 E= 5.569909D+00
MO Center= 4.2D-01, -4.7D-01, -7.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 2.989789 10 N s 37 2.758516 2 C s
229 2.272045 9 C pz 233 2.069923 9 C pz
256 1.915858 10 N pz 93 -1.895730 4 C py
122 -1.839047 5 N s 400 1.740514 16 C py
97 -1.660795 4 C py 253 1.548416 10 N s
Vector 481 Occ=0.000000D+00 E= 5.583981D+00
MO Center= -4.2D-02, 8.5D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.728568 13 C s 429 -2.222522 17 N s
93 1.769195 4 C py 122 1.657103 5 N s
400 1.340633 16 C py 375 -1.300055 15 O s
339 -1.246362 13 C px 226 -1.228095 9 C s
336 -1.209127 13 C py 228 -1.194573 9 C py
Vector 482 Occ=0.000000D+00 E= 5.621092D+00
MO Center= -7.0D-01, 5.1D-01, 7.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.206267 2 C s 64 -1.870335 3 O s
68 1.538830 3 O s 10 -1.489080 1 C s
42 1.489119 2 C px 257 1.469315 10 N s
61 -1.096390 3 O px 226 -1.079307 9 C s
229 1.055269 9 C pz 14 -0.980939 1 C s
Vector 483 Occ=0.000000D+00 E= 5.648992D+00
MO Center= 6.3D-01, -3.5D-01, -9.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.669817 13 C s 311 -2.481264 12 O s
39 -2.262894 2 C py 240 -1.900226 9 C d -1
267 -1.779129 10 N d -1 91 -1.608756 4 C s
105 -1.534994 4 C d -1 429 -1.542527 17 N s
259 -1.479357 10 N py 284 1.404327 11 O s
Vector 484 Occ=0.000000D+00 E= 5.703429D+00
MO Center= -8.9D-01, 8.5D-01, 1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.095078 1 C s 41 -3.125659 2 C s
68 2.164062 3 O s 37 -2.127489 2 C s
10 1.903475 1 C s 402 -1.875492 16 C s
64 -1.779234 3 O s 405 -1.754312 16 C pz
44 -1.613643 2 C pz 38 -1.516787 2 C px
Vector 485 Occ=0.000000D+00 E= 6.015475D+00
MO Center= -9.2D-01, -7.6D-01, 5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.225390 4 C s 122 3.892102 5 N s
429 3.626044 17 N s 37 -3.349611 2 C s
334 -2.961559 13 C s 398 2.407884 16 C s
118 -2.361507 5 N s 257 2.197662 10 N s
39 1.706361 2 C py 172 1.661826 7 O s
Vector 486 Occ=0.000000D+00 E= 6.054069D+00
MO Center= -6.5D-02, 9.5D-01, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 4.468481 16 C s 91 -3.310686 4 C s
39 -2.592207 2 C py 257 1.846310 10 N s
37 -1.738682 2 C s 253 -1.699148 10 N s
226 1.568469 9 C s 337 -1.450234 13 C pz
370 -1.238448 15 O pz 548 -1.193809 25 H s
Vector 487 Occ=0.000000D+00 E= 6.064030D+00
MO Center= 3.4D-01, 1.1D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -2.585007 13 C pz 39 2.372538 2 C py
226 -2.296650 9 C s 228 -1.883237 9 C py
401 -1.685586 16 C pz 253 1.539263 10 N s
548 -1.486187 25 H s 91 1.445176 4 C s
335 1.393109 13 C px 341 1.363940 13 C pz
Vector 488 Occ=0.000000D+00 E= 6.117914D+00
MO Center= 7.2D-01, 1.2D+00, -1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 3.602318 16 C s 39 -2.663222 2 C py
429 2.610694 17 N s 425 -2.573918 17 N s
452 2.266101 18 O s 226 -2.049957 9 C s
257 -1.860050 10 N s 253 1.712272 10 N s
280 -1.648574 11 O s 307 -1.381003 12 O s
Vector 489 Occ=0.000000D+00 E= 6.126704D+00
MO Center= -1.4D+00, -8.3D-01, 8.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.295462 5 N s 118 -2.762759 5 N s
226 -2.426149 9 C s 429 -1.823487 17 N s
145 1.750925 6 O s 172 1.637574 7 O s
456 1.373846 18 O s 176 -1.276319 7 O s
253 1.261296 10 N s 199 1.226258 8 C s
Vector 490 Occ=0.000000D+00 E= 6.299340D+00
MO Center= 4.7D-01, 2.6D+00, 9.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 3.173154 19 O s 483 -3.175378 19 O s
334 -2.421015 13 C s 456 2.320791 18 O s
452 -1.989315 18 O s 430 1.795357 17 N px
432 -1.664607 17 N pz 37 1.542064 2 C s
429 1.537302 17 N s 401 -1.449050 16 C pz
Vector 491 Occ=0.000000D+00 E= 6.331339D+00
MO Center= 1.8D+00, -6.6D-01, -2.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 3.198926 13 C s 307 3.041354 12 O s
311 -2.674008 12 O s 280 -2.657156 11 O s
228 -2.460364 9 C py 259 -2.419974 10 N py
284 2.350746 11 O s 255 2.174169 10 N py
251 2.136385 10 N py 199 -2.117728 8 C s
Vector 492 Occ=0.000000D+00 E= 6.359184D+00
MO Center= -1.7D+00, -2.5D+00, 7.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 3.362476 7 O s 199 3.001792 8 C s
145 -2.900725 6 O s 149 2.373581 6 O s
176 -2.362072 7 O s 94 2.215264 4 C pz
37 -2.191062 2 C s 121 -2.179704 5 N pz
117 -2.058206 5 N pz 125 2.037541 5 N pz
Vector 493 Occ=0.000000D+00 E= 6.792636D+00
MO Center= 1.5D+00, -1.8D+00, -2.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.113279 1 C s 334 -0.848517 13 C s
317 -0.771362 12 O d 0 44 -0.660189 2 C pz
228 0.659218 9 C py 257 0.584473 10 N s
319 0.555205 12 O d 2 41 -0.543190 2 C s
429 0.514872 17 N s 398 0.431367 16 C s
Vector 494 Occ=0.000000D+00 E= 6.794975D+00
MO Center= -1.4D+00, -2.9D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.212441 5 N s 14 1.057901 1 C s
37 -0.667871 2 C s 93 0.660656 4 C py
157 0.644996 6 O d 2 41 -0.611118 2 C s
94 0.529440 4 C pz 155 -0.508012 6 O d 0
154 0.497589 6 O d -1 43 0.471157 2 C py
Vector 495 Occ=0.000000D+00 E= 6.839791D+00
MO Center= -1.7D+00, -1.8D+00, 1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.030404 2 C s 429 -0.858283 17 N s
93 -0.716914 4 C py 94 -0.688072 4 C pz
184 -0.690659 7 O d 2 122 -0.599101 5 N s
405 0.556186 16 C pz 180 -0.544032 7 O d -2
334 -0.477876 13 C s 39 -0.470955 2 C py
Vector 496 Occ=0.000000D+00 E= 6.844045D+00
MO Center= 5.9D-01, 2.6D+00, 7.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.717135 10 N s 489 -0.717936 19 O d 0
334 -0.646536 13 C s 401 -0.604657 16 C pz
43 0.596164 2 C py 336 -0.594980 13 C py
490 0.526051 19 O d 1 122 0.500826 5 N s
487 -0.490558 19 O d -2 371 0.454104 15 O s
Vector 497 Occ=0.000000D+00 E= 6.865018D+00
MO Center= 1.7D+00, -4.6D-02, -2.5D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.152538 8 C s 398 -1.014152 16 C s
14 0.888055 1 C s 335 -0.847038 13 C px
337 0.802959 13 C pz 284 -0.703783 11 O s
257 0.668405 10 N s 429 0.659724 17 N s
405 -0.643845 16 C pz 41 -0.606532 2 C s
Vector 498 Occ=0.000000D+00 E= 6.879939D+00
MO Center= 1.8D+00, -1.4D+00, -2.7D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.103119 8 C s 334 -1.660182 13 C s
14 1.383530 1 C s 257 1.311313 10 N s
91 -0.973301 4 C s 228 0.976804 9 C py
94 0.965232 4 C pz 318 -0.953101 12 O d 1
280 0.942968 11 O s 429 0.794188 17 N s
Vector 499 Occ=0.000000D+00 E= 6.886214D+00
MO Center= -1.5D+00, -2.7D+00, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.899936 5 N s 199 1.608704 8 C s
14 1.555190 1 C s 39 1.446438 2 C py
93 1.286207 4 C py 41 -0.981460 2 C s
37 -0.880020 2 C s 172 0.856357 7 O s
429 0.771515 17 N s 43 0.752886 2 C py
Vector 500 Occ=0.000000D+00 E= 6.905648D+00
MO Center= 2.5D-01, 2.1D+00, 7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.081449 1 C s 429 2.296800 17 N s
41 -1.801621 2 C s 405 -1.308334 16 C pz
39 -1.262307 2 C py 402 -1.226768 16 C s
10 0.999564 1 C s 40 -1.002720 2 C pz
44 -0.924579 2 C pz 93 -0.817136 4 C py
Vector 501 Occ=0.000000D+00 E= 6.926802D+00
MO Center= -1.6D+00, -1.8D+00, 1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.545221 8 C s 14 -1.918634 1 C s
398 1.805667 16 C s 37 -1.779604 2 C s
228 1.618658 9 C py 40 1.269359 2 C pz
145 -1.275386 6 O s 400 -1.224242 16 C py
401 1.218297 16 C pz 38 -1.201625 2 C px
Vector 502 Occ=0.000000D+00 E= 6.936196D+00
MO Center= 1.4D-01, 2.2D+00, 8.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.218971 4 C s 37 -1.950854 2 C s
40 1.928643 2 C pz 93 1.716032 4 C py
199 -1.520078 8 C s 10 -1.389130 1 C s
39 1.367046 2 C py 14 -1.256110 1 C s
228 -1.254870 9 C py 479 -0.987935 19 O s
Vector 503 Occ=0.000000D+00 E= 6.950530D+00
MO Center= 1.7D+00, 6.3D-01, -2.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 3.047335 13 C pz 398 -2.591376 16 C s
401 2.261509 16 C pz 199 -2.036045 8 C s
226 1.956123 9 C s 335 -1.690609 13 C px
94 -1.264455 4 C pz 336 1.202110 13 C py
91 1.154070 4 C s 307 1.135251 12 O s
Vector 504 Occ=0.000000D+00 E= 6.974747D+00
MO Center= 7.1D-01, -1.0D+00, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.279453 13 C s 398 -1.055010 16 C s
401 0.932117 16 C pz 199 -0.839976 8 C s
337 0.808585 13 C pz 335 -0.734958 13 C px
228 -0.608899 9 C py 14 -0.502449 1 C s
226 0.504044 9 C s 292 0.489888 11 O d 2
Vector 505 Occ=0.000000D+00 E= 6.977828D+00
MO Center= -5.5D-01, -1.9D+00, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.758320 9 C s 91 -0.610513 4 C s
200 -0.601981 8 C px 202 0.593689 8 C pz
228 -0.553054 9 C py 94 0.472136 4 C pz
10 -0.432072 1 C s 184 -0.416428 7 O d 2
14 -0.384340 1 C s 153 0.384734 6 O d -2
Vector 506 Occ=0.000000D+00 E= 6.993809D+00
MO Center= -2.0D-01, 2.3D+00, 1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.596405 1 C s 334 -1.187058 13 C s
401 -0.972666 16 C pz 41 -0.908377 2 C s
44 -0.882499 2 C pz 68 0.841455 3 O s
456 0.682694 18 O s 462 0.651967 18 O d 0
10 0.607173 1 C s 402 -0.601803 16 C s
Vector 507 Occ=0.000000D+00 E= 7.008618D+00
MO Center= 1.5D+00, -4.0D-01, -2.1D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.337886 8 C s 226 -1.020674 9 C s
14 0.654334 1 C s 227 0.652322 9 C px
315 -0.589946 12 O d -2 456 0.563851 18 O s
201 0.522483 8 C py 228 0.516521 9 C py
337 -0.495214 13 C pz 316 -0.487314 12 O d -1
Vector 508 Occ=0.000000D+00 E= 7.014418D+00
MO Center= -1.7D+00, -2.2D+00, 8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.233049 8 C s 91 -1.154124 4 C s
94 0.874517 4 C pz 92 -0.847300 4 C px
37 -0.717952 2 C s 202 0.681182 8 C pz
93 0.658662 4 C py 38 0.565813 2 C px
119 0.527336 5 N px 183 0.493043 7 O d 1
Vector 509 Occ=0.000000D+00 E= 7.022201D+00
MO Center= -4.6D-01, 1.0D+00, 7.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.309428 8 C s 37 -1.529447 2 C s
94 1.436187 4 C pz 456 -1.398690 18 O s
483 1.205054 19 O s 226 -1.106240 9 C s
14 -0.980250 1 C s 400 -0.757855 16 C py
425 0.729897 17 N s 120 -0.678591 5 N py
Vector 510 Occ=0.000000D+00 E= 7.043486D+00
MO Center= 4.9D-01, 1.6D+00, -1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -2.415975 13 C s 37 2.218929 2 C s
228 1.750714 9 C py 399 1.248145 16 C px
400 1.126316 16 C py 401 -1.093162 16 C pz
336 1.007730 13 C py 226 0.814185 9 C s
39 0.795229 2 C py 428 0.737443 17 N pz
Vector 511 Occ=0.000000D+00 E= 7.055819D+00
MO Center= 3.8D-02, 2.5D+00, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.390599 4 C s 456 1.084583 18 O s
199 -0.913100 8 C s 68 0.828193 3 O s
401 0.823709 16 C pz 336 0.786315 13 C py
335 -0.754092 13 C px 483 -0.754737 19 O s
202 -0.741064 8 C pz 92 0.671111 4 C px
Vector 512 Occ=0.000000D+00 E= 7.066793D+00
MO Center= -1.1D+00, 1.3D+00, 1.7D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.629740 2 C py 398 -1.630882 16 C s
91 1.230197 4 C s 38 0.991495 2 C px
93 0.806631 4 C py 401 -0.794817 16 C pz
14 0.695512 1 C s 94 0.638699 4 C pz
68 0.615947 3 O s 400 0.593379 16 C py
Vector 513 Occ=0.000000D+00 E= 7.095299D+00
MO Center= 1.6D+00, -1.8D-01, -2.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 1.137217 16 C pz 255 -0.989976 10 N py
39 -0.825637 2 C py 228 0.772328 9 C py
335 -0.736433 13 C px 337 0.717899 13 C pz
399 -0.707703 16 C px 94 -0.590462 4 C pz
292 -0.519768 11 O d 2 202 -0.511513 8 C pz
Vector 514 Occ=0.000000D+00 E= 7.113336D+00
MO Center= -1.7D+00, -2.3D+00, 7.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.461193 2 C py 121 -1.103799 5 N pz
176 0.953452 7 O s 93 0.921223 4 C py
400 0.801045 16 C py 94 0.787504 4 C pz
38 0.753621 2 C px 401 -0.740324 16 C pz
398 -0.731843 16 C s 149 -0.673165 6 O s
Vector 515 Occ=0.000000D+00 E= 7.129101D+00
MO Center= 2.2D-01, 2.1D+00, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 1.201183 16 C s 334 -0.867397 13 C s
40 0.777704 2 C pz 37 -0.705041 2 C s
10 -0.697591 1 C s 456 -0.625690 18 O s
284 0.581805 11 O s 38 -0.567395 2 C px
226 0.524381 9 C s 426 -0.504492 17 N px
Vector 516 Occ=0.000000D+00 E= 7.158593D+00
MO Center= -7.2D-02, 1.8D+00, -4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 2.035133 13 C py 226 1.947809 9 C s
337 1.657106 13 C pz 401 1.369109 16 C pz
37 -1.312967 2 C s 257 -1.125085 10 N s
228 1.015345 9 C py 399 -0.998898 16 C px
10 0.879669 1 C s 199 -0.833210 8 C s
Vector 517 Occ=0.000000D+00 E= 7.185905D+00
MO Center= -5.3D-01, -8.3D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.201074 4 C s 226 2.927771 9 C s
334 -1.962698 13 C s 37 -1.924787 2 C s
40 1.806787 2 C pz 122 -1.730730 5 N s
398 1.667659 16 C s 199 -1.354836 8 C s
14 -1.242572 1 C s 257 -1.153828 10 N s
Vector 518 Occ=0.000000D+00 E= 7.194932D+00
MO Center= -9.0D-02, 3.2D-01, -7.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.234084 4 C s 334 -2.141418 13 C s
226 -1.511750 9 C s 398 1.505238 16 C s
199 -1.467830 8 C s 257 1.463134 10 N s
40 1.363705 2 C pz 371 1.354492 15 O s
375 1.228048 15 O s 401 -1.227068 16 C pz
Vector 519 Occ=0.000000D+00 E= 7.233285D+00
MO Center= -6.2D-01, 7.3D-02, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 3.410219 16 C s 429 -3.281115 17 N s
91 -2.243759 4 C s 14 -2.055953 1 C s
122 1.743012 5 N s 68 -1.687340 3 O s
226 1.544270 9 C s 41 1.497832 2 C s
257 -1.477233 10 N s 405 1.337990 16 C pz
Vector 520 Occ=0.000000D+00 E= 7.243873D+00
MO Center= 5.4D-01, 1.2D+00, -1.9D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
371 2.394882 15 O s 375 2.156053 15 O s
226 1.877533 9 C s 337 1.337231 13 C pz
257 -1.317577 10 N s 334 -1.306080 13 C s
372 1.205536 15 O px 548 -1.140104 25 H s
14 1.106377 1 C s 253 -1.021329 10 N s
Vector 521 Occ=0.000000D+00 E= 7.251322D+00
MO Center= -1.1D+00, 2.9D-01, 6.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 2.710142 16 C py 37 2.443597 2 C s
334 2.220142 13 C s 40 -2.155462 2 C pz
226 -2.165100 9 C s 122 -2.126930 5 N s
118 -1.916951 5 N s 429 -1.701866 17 N s
425 -1.674047 17 N s 93 -1.605028 4 C py
Vector 522 Occ=0.000000D+00 E= 7.276827D+00
MO Center= -1.3D+00, 9.3D-01, 1.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.894291 3 O s 68 2.519848 3 O s
14 1.804835 1 C s 37 -1.758972 2 C s
65 1.551607 3 O px 38 1.477042 2 C px
41 -1.316566 2 C s 528 -1.215690 23 H s
44 -1.095286 2 C pz 253 -0.978263 10 N s
Vector 523 Occ=0.000000D+00 E= 7.289235D+00
MO Center= 8.0D-01, 1.8D+00, -1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 4.555989 16 C s 429 -3.264211 17 N s
257 2.646055 10 N s 253 2.522705 10 N s
226 -2.503634 9 C s 284 -2.420731 11 O s
483 2.083442 19 O s 337 -1.919274 13 C pz
425 -1.750653 17 N s 336 -1.725820 13 C py
Vector 524 Occ=0.000000D+00 E= 7.320321D+00
MO Center= -1.4D+00, -5.7D-01, 1.3D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.450635 5 N s 456 3.221628 18 O s
91 -2.478431 4 C s 429 -2.387652 17 N s
425 -2.142242 17 N s 398 2.004364 16 C s
39 -1.787704 2 C py 172 -1.581633 7 O s
401 1.451204 16 C pz 176 -1.442477 7 O s
Vector 525 Occ=0.000000D+00 E= 7.327739D+00
MO Center= 1.7D+00, -1.2D+00, -2.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.076735 10 N s 311 -3.283919 12 O s
307 -2.651145 12 O s 226 -2.137658 9 C s
259 -1.997207 10 N py 309 -1.895177 12 O py
228 1.716192 9 C py 255 -1.666986 10 N py
334 -1.353985 13 C s 91 1.319456 4 C s
Vector 526 Occ=0.000000D+00 E= 7.336695D+00
MO Center= -1.2D+00, -2.3D+00, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.925327 6 O s 176 -4.180650 7 O s
125 3.793166 5 N pz 121 2.852472 5 N pz
94 -2.808983 4 C pz 145 2.582549 6 O s
124 2.232753 5 N py 118 -2.158943 5 N s
93 -2.076287 4 C py 39 -1.990336 2 C py
Vector 527 Occ=0.000000D+00 E= 7.356866D+00
MO Center= 2.0D-01, 2.8D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -2.933910 18 O s 425 2.788559 17 N s
118 2.686537 5 N s 284 2.238546 11 O s
334 -2.162869 13 C s 255 -2.113222 10 N py
429 2.008588 17 N s 253 -1.997281 10 N s
280 1.853734 11 O s 311 -1.834549 12 O s
Vector 528 Occ=0.000000D+00 E= 7.365297D+00
MO Center= 5.0D-02, -4.5D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.979486 8 C s 284 2.907762 11 O s
255 -2.880605 10 N py 228 2.670307 9 C py
176 2.636174 7 O s 118 -2.598792 5 N s
311 -2.554546 12 O s 259 -2.503667 10 N py
425 -2.461154 17 N s 94 2.319007 4 C pz
Vector 529 Occ=0.000000D+00 E= 7.391517D+00
MO Center= 5.1D-01, 2.5D+00, 7.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 -4.314905 19 O s 425 4.082795 17 N s
37 -3.228567 2 C s 479 -2.915880 19 O s
456 2.788480 18 O s 430 2.429347 17 N px
432 -2.392270 17 N pz 400 -2.072866 16 C py
426 1.940821 17 N px 399 -1.928341 16 C px
Vector 530 Occ=0.000000D+00 E= 7.478824D+00
MO Center= -8.9D-01, 1.8D+00, 1.8D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.577418 2 C s 429 -2.926265 17 N s
334 -2.446443 13 C s 428 2.242632 17 N pz
401 -2.122462 16 C pz 452 -2.026902 18 O s
483 1.853797 19 O s 399 1.842105 16 C px
91 -1.764825 4 C s 426 -1.719422 17 N px
Vector 531 Occ=0.000000D+00 E= 7.579433D+00
MO Center= 1.3D-01, 1.8D+00, -1.8D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.450973 13 C s 375 -2.451588 15 O s
548 -2.117982 25 H s 374 -2.063331 15 O pz
341 -2.034530 13 C pz 405 1.593731 16 C pz
429 -1.262407 17 N s 14 -1.224243 1 C s
387 1.052018 15 O d 1 41 1.045520 2 C s
Vector 532 Occ=0.000000D+00 E= 7.619706D+00
MO Center= -1.9D+00, 5.6D-01, 1.6D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.581578 1 C s 68 3.146640 3 O s
528 2.355435 23 H s 44 -2.325148 2 C pz
41 -2.222553 2 C s 429 2.221104 17 N s
37 -2.024017 2 C s 43 -1.982914 2 C py
66 -1.976637 3 O py 405 -1.672977 16 C pz
Vector 533 Occ=0.000000D+00 E= 2.394198D+01
MO Center= 8.4D-02, -7.8D-01, -4.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.129854 1 C s 91 1.237040 4 C s
218 1.238284 9 C s 191 1.210536 8 C s
83 1.186873 4 C s 217 -1.128972 9 C s
190 -1.103607 8 C s 82 -1.081738 4 C s
37 -1.066872 2 C s 41 -0.981914 2 C s
Vector 534 Occ=0.000000D+00 E= 2.404930D+01
MO Center= -2.0D-01, 2.5D-01, 1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.343013 2 C s 14 -2.057214 1 C s
398 -1.473638 16 C s 29 1.436632 2 C s
28 -1.303280 2 C s 400 1.192220 16 C py
390 -1.163589 16 C s 389 1.057934 16 C s
334 1.042314 13 C s 41 1.019289 2 C s
Vector 535 Occ=0.000000D+00 E= 2.410110D+01
MO Center= 2.7D-01, 2.1D-01, -2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.129773 13 C s 326 1.357026 13 C s
37 -1.237411 2 C s 325 -1.229657 13 C s
401 1.143677 16 C pz 218 -1.024532 9 C s
228 -1.027085 9 C py 217 0.929283 9 C s
83 0.912729 4 C s 29 -0.882733 2 C s
Vector 536 Occ=0.000000D+00 E= 2.414066D+01
MO Center= 4.7D-02, -2.5D-01, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.901256 1 C s 1 -1.726282 1 C s
14 1.628635 1 C s 41 -0.969589 2 C s
29 0.897768 2 C s 37 0.900519 2 C s
429 0.843847 17 N s 28 -0.811202 2 C s
93 -0.809102 4 C py 6 -0.779444 1 C s
Vector 537 Occ=0.000000D+00 E= 2.419767D+01
MO Center= 2.3D-01, 4.5D-01, 3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
390 1.642095 16 C s 389 -1.483249 16 C s
37 -1.243638 2 C s 218 -0.942285 9 C s
394 -0.865210 16 C s 217 0.851265 9 C s
400 -0.719191 16 C py 14 0.669404 1 C s
326 0.669256 13 C s 191 0.665689 8 C s
Vector 538 Occ=0.000000D+00 E= 2.427898D+01
MO Center= 1.0D-01, -6.9D-01, -2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.686451 8 C s 190 -1.519194 8 C s
199 1.172272 8 C s 195 -0.900418 8 C s
37 0.842549 2 C s 326 -0.769310 13 C s
201 0.730970 8 C py 83 -0.711147 4 C s
325 0.691661 13 C s 390 -0.649367 16 C s
Vector 539 Occ=0.000000D+00 E= 2.433130D+01
MO Center= 9.3D-02, -2.1D-01, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.307040 4 C s 82 -1.173232 4 C s
326 -1.163190 13 C s 218 -1.140669 9 C s
325 1.043623 13 C s 217 1.023979 9 C s
29 0.898829 2 C s 28 -0.805880 2 C s
87 -0.787065 4 C s 222 0.681463 9 C s
Vector 540 Occ=0.000000D+00 E= 3.567600D+01
MO Center= -1.1D-01, -4.3D-01, -3.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.490274 5 N s 109 1.392471 5 N s
417 -1.263309 17 N s 245 -1.215284 10 N s
416 1.181963 17 N s 244 1.135804 10 N s
122 -0.762743 5 N s 199 0.765470 8 C s
398 0.607763 16 C s 257 -0.550874 10 N s
Vector 541 Occ=0.000000D+00 E= 3.569942D+01
MO Center= 2.4D-01, -1.3D+00, -9.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -1.706063 10 N s 244 1.593378 10 N s
110 1.538580 5 N s 109 -1.436594 5 N s
226 1.210008 9 C s 257 -0.993407 10 N s
91 -0.830480 4 C s 93 0.756583 4 C py
253 -0.726621 10 N s 118 0.695768 5 N s
Vector 542 Occ=0.000000D+00 E= 3.573414D+01
MO Center= 2.3D-01, 1.2D+00, 4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 -1.916413 17 N s 416 1.789905 17 N s
199 -1.222223 8 C s 425 -1.103420 17 N s
398 1.091156 16 C s 245 0.958215 10 N s
244 -0.893995 10 N s 400 0.894902 16 C py
429 -0.865278 17 N s 110 0.848021 5 N s
Vector 543 Occ=0.000000D+00 E= 5.009832D+01
MO Center= -1.6D-01, -1.6D+00, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.062345 5 N s 257 1.538616 10 N s
137 1.200816 6 O s 164 1.198615 7 O s
136 -1.150093 6 O s 163 -1.147850 7 O s
272 1.100081 11 O s 271 -1.053626 11 O s
299 1.030754 12 O s 298 -0.987292 12 O s
Vector 544 Occ=0.000000D+00 E= 5.010876D+01
MO Center= 2.1D-01, -1.4D+00, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.812215 5 N s 257 -1.606574 10 N s
272 -1.273582 11 O s 271 1.219501 11 O s
164 1.139424 7 O s 137 1.089815 6 O s
163 -1.090894 7 O s 299 -1.086005 12 O s
136 -1.043523 6 O s 298 1.039957 12 O s
Vector 545 Occ=0.000000D+00 E= 5.014143D+01
MO Center= 1.3D-01, 2.3D+00, 1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 2.534761 17 N s 444 1.507932 18 O s
471 1.507830 19 O s 443 -1.443884 18 O s
470 -1.443847 19 O s 456 -0.929304 18 O s
405 -0.871354 16 C pz 483 -0.855457 19 O s
14 0.837666 1 C s 404 -0.668116 16 C py
Vector 546 Occ=0.000000D+00 E= 5.020122D+01
MO Center= -8.0D-01, -1.2D+00, -4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -1.295144 6 O s 136 1.237408 6 O s
363 1.192658 15 O s 164 1.147181 7 O s
362 -1.139831 15 O s 163 -1.095914 7 O s
299 0.820916 12 O s 298 -0.784386 12 O s
176 -0.605586 7 O s 149 0.591952 6 O s
Vector 547 Occ=0.000000D+00 E= 5.020767D+01
MO Center= 9.8D-01, 6.5D-01, -2.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 -1.623088 15 O s 362 1.550969 15 O s
272 -1.269699 11 O s 271 1.212914 11 O s
299 0.982675 12 O s 298 -0.938792 12 O s
334 0.854694 13 C s 371 -0.712035 15 O s
14 -0.590040 1 C s 280 -0.503300 11 O s
Vector 548 Occ=0.000000D+00 E= 5.021582D+01
MO Center= 2.6D-01, -5.9D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.169025 12 O s 298 1.116619 12 O s
363 -1.026505 15 O s 362 0.980702 15 O s
272 0.931873 11 O s 164 0.906967 7 O s
137 -0.897821 6 O s 271 -0.890046 11 O s
163 -0.866146 7 O s 136 0.857505 6 O s
Vector 549 Occ=0.000000D+00 E= 5.024182D+01
MO Center= -3.0D-01, 2.0D+00, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
471 -1.526992 19 O s 470 1.458714 19 O s
444 1.183521 18 O s 56 -1.159456 3 O s
443 -1.130551 18 O s 55 1.107282 3 O s
64 -0.661613 3 O s 479 -0.655189 19 O s
401 0.644618 16 C pz 483 0.625717 19 O s
Vector 550 Occ=0.000000D+00 E= 5.027692D+01
MO Center= -1.3D+00, 1.1D+00, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.815979 3 O s 55 1.732831 3 O s
444 -1.210072 18 O s 37 1.178012 2 C s
443 1.154938 18 O s 64 -1.104838 3 O s
334 -0.705309 13 C s 38 -0.666419 2 C px
471 0.649883 19 O s 470 -0.620304 19 O s
center of mass
--------------
x = -0.01276112 y = -0.00688955 z = -0.04123405
moments of inertia (a.u.)
------------------
5844.226213222713 -718.637156175856 1452.285884939072
-718.637156175856 4306.573367225959 -439.220836140575
1452.285884939072 -439.220836140575 4697.124198176979
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -68.000000 -68.000000 134.000000
1 1 0 0 0.907134 0.453567 0.453567 -0.000000
1 0 1 0 -1.602011 -0.801006 -0.801006 0.000000
1 0 0 1 0.089627 0.044813 0.044813 -0.000000
2 2 0 0 -104.325361 -454.619372 -454.619372 804.913383
2 1 1 0 -11.378553 -186.535615 -186.535615 361.692678
2 1 0 1 19.983483 377.358680 377.358680 -734.733878
2 0 2 0 -133.083147 -859.010032 -859.010032 1584.936917
2 0 1 1 -12.004352 -112.802676 -112.802676 213.601001
2 0 0 2 -111.281157 -769.774191 -769.774191 1428.267225
Task times cpu: 377.5s wall: 385.8s
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-pbe0-162974.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 68 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.201148249350444
Task times cpu: 0.5s wall: 0.8s
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-pbe0-162974.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 69 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.269188637563267
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 53
current total bytes 0 0
maximum total bytes 187544 64423624
maximum total K-bytes 188 64424
maximum total M-bytes 1 65
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
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, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 378.6s wall: 390.0s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME