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=52849 datafilename=mo_orbital_nwchemarrows-2025-4-21-18-53-188552.out-348316-2025-4-23-19:37:39
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-191242/nwchemarrows-2025-8-25-20-12-191242.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-191242
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-191242
######################### START NWCHEM INPUT DECK - NWJOB 191242 ########################
#
# NWChemJobId: 68ab94ffaa0d1aaf475cdcda
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Aug 24 15:40:51 2025
# - adding tag homolumoresubmitjob:81515:homolumoresubmitjob osmiles:[O]N1O[C@H]2[C]1[C@@H](O)C=C(C2=O)C.O[N][O]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 191242
# - mformula = C7H8N2O6
# - name = /srv/arrows/Projects/Work/homolumo-81515.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = [O]N1O[C@H]2[C]1[C@@H](O)C=C(C2=O)C.O[N][O]
# - csmiles = [O]N1O[C@H]2[C]1[C@@H](O)C=C(C2=O)C.O[N][O]
# - InChI = InChI=1S/C7H7NO4.HNO2/c1-3-2-4(9)5-7(6(3)10)12-8(5)11;2-1-3/h2,4,7,9H,1H3;(H,2,3)/t4-,7-;/m0./s1
# - InChIKey = HGFVSSLEPWBCEG-IFWXDMMISA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# O
#
# H H
#
# | | \ /
# H | | \ /
# | | \ |
# | | | /
# _ | | \ /
# |\_/ | | \ |
# | | __| __
# | / _/ \_ _/ \_
# / / __/ \__ __/ \__
# || _/ \__ __/ \__
# |/_/ \_ _/
# O ___________/ \__/ H
# | |
# | | |
# | | |
# | | | |
# | | | |
# | | | |
# | | |
# | | |
# . |
# N ____________ _
# \__ __/ \_
# _/ \__ ___/ \__
# _/ \__ __/ \__
# / \__/ H
# / \
# O. // \
# /| |
# / / \
# / | \
# /___ \
#
#
# H O ______ H
#
#
# O. O
#
#
# __ _ _
# \_ _/ \_
# \_ _/ \_
# \_ _/ \_
# \_ __/ \__
#
# .
# N H
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=C7H8N2O6 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:81515:homolumoresubmitjob osmiles:[O]N1O[C@H]2[C]1[C@@H](O)C=C(C2=O)C.O[N][O]:osmiles
echo
start dft-b3lyp-191242
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
O -0.370909 -2.644402 0.777562
C -0.456292 -1.859242 -0.136814
C 0.668703 -0.953041 -0.530867
C 0.501578 0.075292 -1.379426
H 1.346457 0.714392 -1.608894
C -0.786842 0.517830 -2.044350
C -1.847909 -0.412535 -1.587642
C -1.706716 -1.766997 -1.010650
H -1.772777 -2.627931 -1.677050
N -2.956774 -0.197213 -0.927920
O -3.775051 0.666242 -0.708483
O -2.981604 -1.563320 -0.318140
O -1.010406 1.872422 -1.667869
N 3.388814 2.301025 2.542847
O 4.573087 1.601017 2.292266
H 5.069272 1.593515 3.134902
O 3.290628 2.688047 3.650461
C 1.987633 -1.252972 0.121247
H -0.649946 0.459050 -3.133070
H -1.951646 2.076054 -1.712342
H 2.332136 -2.252835 -0.146981
H 2.745560 -0.528100 -0.165532
H 1.880232 -1.244534 1.205623
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 b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.096000 1.635000 1.635000 1.172000 2.096000 2.096000 2.096000 1.172000 2.126000 1.576000 1.576000 1.576000 2.126000 1.576000 1.172000 1.576000 2.096000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-191242.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
56
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-191242.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
57
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 191242 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.3
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bsc120c-pg0-9
program = /opt/nwchem/bin/nwchem
date = Mon Aug 25 20:20:55 2025
compiled = Sun_Oct_20_01:57:29_2024
source = /nwchem
nwchem branch = 7.2.3
nwchem revision = v7.2.0-beta1-1251-g8b10b93970
ga revision = v5.8.2-185-g339b4f1e
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-191242/nwchemarrows-2025-8-25-20-12-191242.nw
prefix = dft-b3lyp-191242.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-191242/dft-b3lyp-191242.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847638 doubles = 738.9 Mbytes
stack = 96847639 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036788 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-191242
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-191242
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=C7H8N2O6 charge=0 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.37082380 -2.64410158 0.77759317
2 C 6.0000 -0.45620680 -1.85894158 -0.13678283
3 C 6.0000 0.66878820 -0.95274058 -0.53083583
4 C 6.0000 0.50166320 0.07559242 -1.37939483
5 H 1.0000 1.34654220 0.71469242 -1.60886283
6 C 6.0000 -0.78675680 0.51813042 -2.04431883
7 C 6.0000 -1.84782380 -0.41223458 -1.58761083
8 C 6.0000 -1.70663080 -1.76669658 -1.01061883
9 H 1.0000 -1.77269180 -2.62763058 -1.67701883
10 N 7.0000 -2.95668880 -0.19691258 -0.92788883
11 O 8.0000 -3.77496580 0.66654242 -0.70845183
12 O 8.0000 -2.98151880 -1.56301958 -0.31810883
13 O 8.0000 -1.01032080 1.87272242 -1.66783783
14 N 7.0000 3.38889920 2.30132542 2.54287817
15 O 8.0000 4.57317220 1.60131742 2.29229717
16 H 1.0000 5.06935720 1.59381542 3.13493317
17 O 8.0000 3.29071320 2.68834742 3.65049217
18 C 6.0000 1.98771820 -1.25267158 0.12127817
19 H 1.0000 -0.64986080 0.45935042 -3.13303883
20 H 1.0000 -1.95156080 2.07635442 -1.71231083
21 H 1.0000 2.33222120 -2.25253458 -0.14694983
22 H 1.0000 2.74564520 -0.52779958 -0.16550083
23 H 1.0000 1.88031720 -1.24423358 1.20565417
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 953.7456405252
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
23
geometry
O -0.37082380 -2.64410158 0.77759317
C -0.45620680 -1.85894158 -0.13678283
C 0.66878820 -0.95274058 -0.53083583
C 0.50166320 0.07559242 -1.37939483
H 1.34654220 0.71469242 -1.60886283
C -0.78675680 0.51813042 -2.04431883
C -1.84782380 -0.41223458 -1.58761083
C -1.70663080 -1.76669658 -1.01061883
H -1.77269180 -2.62763058 -1.67701883
N -2.95668880 -0.19691258 -0.92788883
O -3.77496580 0.66654242 -0.70845183
O -2.98151880 -1.56301958 -0.31810883
O -1.01032080 1.87272242 -1.66783783
N 3.38889920 2.30132542 2.54287817
O 4.57317220 1.60131742 2.29229717
H 5.06935720 1.59381542 3.13493317
O 3.29071320 2.68834742 3.65049217
C 1.98771820 -1.25267158 0.12127817
H -0.64986080 0.45935042 -3.13303883
H -1.95156080 2.07635442 -1.71231083
H 2.33222120 -2.25253458 -0.14694983
H 2.74564520 -0.52779958 -0.16550083
H 1.88031720 -1.24423358 1.20565417
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.28325 | 1.20824
3 C | 2 C | 2.82960 | 1.49736
4 C | 3 C | 2.53917 | 1.34367
5 H | 4 C | 2.04835 | 1.08394
6 C | 4 C | 2.86466 | 1.51591
7 C | 6 C | 2.80293 | 1.48325
8 C | 2 C | 2.88804 | 1.52829
8 C | 7 C | 2.79489 | 1.47899
9 H | 8 C | 2.06115 | 1.09072
10 N | 7 C | 2.47199 | 1.30812
11 O | 10 N | 2.28593 | 1.20966
12 O | 8 C | 2.76856 | 1.46506
12 O | 10 N | 2.82746 | 1.49623
13 O | 6 C | 2.69021 | 1.42360
15 O | 14 N | 2.64245 | 1.39832
16 H | 15 O | 1.84797 | 0.97790
17 O | 14 N | 2.22493 | 1.17738
18 C | 3 C | 2.83760 | 1.50160
19 H | 6 C | 2.07656 | 1.09887
20 H | 13 O | 1.82177 | 0.96404
21 H | 18 C | 2.06175 | 1.09103
22 H | 18 C | 2.05462 | 1.08726
23 H | 18 C | 2.05926 | 1.08971
------------------------------------------------------------------------------
number of included internuclear distances: 23
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 C | 3 C | 122.64
1 O | 2 C | 8 C | 121.99
3 C | 2 C | 8 C | 115.32
2 C | 3 C | 4 C | 122.41
2 C | 3 C | 18 C | 115.13
4 C | 3 C | 18 C | 122.44
3 C | 4 C | 5 H | 119.21
3 C | 4 C | 6 C | 127.31
5 H | 4 C | 6 C | 113.42
4 C | 6 C | 7 C | 106.85
4 C | 6 C | 13 O | 107.17
4 C | 6 C | 19 H | 108.24
7 C | 6 C | 13 O | 113.77
7 C | 6 C | 19 H | 111.14
13 O | 6 C | 19 H | 109.42
6 C | 7 C | 8 C | 128.78
6 C | 7 C | 10 N | 131.18
8 C | 7 C | 10 N | 92.00
2 C | 8 C | 7 C | 110.88
2 C | 8 C | 9 H | 110.56
2 C | 8 C | 12 O | 116.75
7 C | 8 C | 9 H | 118.60
7 C | 8 C | 12 O | 88.51
9 H | 8 C | 12 O | 110.23
7 C | 10 N | 11 O | 141.48
7 C | 10 N | 12 O | 93.97
11 O | 10 N | 12 O | 124.51
8 C | 12 O | 10 N | 85.40
6 C | 13 O | 20 H | 110.01
15 O | 14 N | 17 O | 113.81
14 N | 15 O | 16 H | 106.21
3 C | 18 C | 21 H | 110.71
3 C | 18 C | 22 H | 111.38
3 C | 18 C | 23 H | 110.12
21 H | 18 C | 22 H | 109.03
21 H | 18 C | 23 H | 106.43
22 H | 18 C | 23 H | 109.03
------------------------------------------------------------------------------
number of included internuclear angles: 37
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
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" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=C7H8N2O6 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.70075538 -4.99662747 1.46943802 1.576
2 -0.86210585 -3.51289022 -0.25848207 2.096
3 1.26382644 -1.80041864 -1.00313426 1.635
4 0.94800598 0.14284896 -2.60667826 1.635
5 2.54459578 1.35057284 -3.04030990 1.172
6 -1.48675478 0.97912452 -3.86320242 2.096
7 -3.49188066 -0.77901040 -3.00014945 2.096
8 -3.22506458 -3.33857244 -1.90979267 2.096
9 -3.34990177 -4.96550180 -3.16910607 1.172
10 -5.58733167 -0.37211082 -1.75345564 2.126
11 -7.13365099 1.25958253 -1.33877984 1.576
12 -5.63425357 -2.95367872 -0.60113852 1.576
13 -1.90922948 3.53893223 -3.15175649 1.576
14 6.40409088 4.34887445 4.80534296 2.126
15 8.64204235 3.02605114 4.33181354 1.576
16 9.57969604 3.01187442 5.92416468 1.172
17 6.21854625 5.08023999 6.89842992 1.576
18 3.75624273 -2.36720604 0.22918251 2.096
19 -1.22805885 0.86804643 -5.92058490 1.172
20 -3.68791517 3.92374091 -3.23579828 1.172
21 4.40725901 -4.25667314 -0.27769491 1.172
22 5.18851708 -0.99739658 -0.31275122 1.172
23 3.55328427 -2.35126053 2.27835602 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 61, 0 ) 0
2 ( 39, 0 ) 0
3 ( 11, 0 ) 0
4 ( 25, 0 ) 0
5 ( 63, 0 ) 0
6 ( 43, 0 ) 0
7 ( 20, 0 ) 0
8 ( 38, 0 ) 0
9 ( 31, 0 ) 0
10 ( 48, 0 ) 0
11 ( 63, 0 ) 0
12 ( 44, 0 ) 0
13 ( 58, 0 ) 0
14 ( 89, 0 ) 0
15 ( 58, 0 ) 0
16 ( 57, 0 ) 0
17 ( 60, 0 ) 0
18 ( 83, 0 ) 0
19 ( 31, 0 ) 0
20 ( 50, 0 ) 0
21 ( 31, 0 ) 0
22 ( 32, 0 ) 0
23 ( 31, 0 ) 0
number of -cosmo- surface points = 1066
molecular surface = 245.513 angstrom**2
molecular volume = 148.868 angstrom**3
G(cav/disp) = 2.088 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 6.000 2.096
3 6.000 1.635
4 6.000 1.635
5 1.000 1.172
6 6.000 2.096
7 6.000 2.096
8 6.000 2.096
9 1.000 1.172
10 7.000 2.126
11 8.000 1.576
12 8.000 1.576
13 8.000 1.576
14 7.000 2.126
15 8.000 1.576
16 1.000 1.172
17 8.000 1.576
18 6.000 2.096
19 1.000 1.172
20 1.000 1.172
21 1.000 1.172
22 1.000 1.172
23 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 : 23
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 515
number of shells: 213
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 23.0 434
C 0.70 49 22.0 434
H 0.35 45 22.0 434
N 0.65 49 22.0 434
Grid pruning is: on
Number of quadrature shells: 1095
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.75156E-06
Largest S eigenvalue : 9.58312E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.75D-06 3.89D-06 8.50D-06 9.58D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -824.96502076
Non-variational initial energy
------------------------------
Total energy = -832.737629
1-e energy = -3023.277154
2-e energy = 1236.793885
HOMO = -0.237196
LUMO = -0.082791
Time after variat. SCF: 6.6
Time prior to 1st pass: 6.6
Grid integrated density: 111.998258159129
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96831278
Stack Space remaining (MW): 96.84 96844244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -831.6605851465 -1.79D+03 1.18D+02 6.31D+00 9.0
Grid integrated density: 112.000262431146
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -826.8899078392 4.77D+00 8.34D+00 3.40D+01 12.0
Grid integrated density: 112.000371556069
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -829.6362381451 -2.75D+00 4.81D+00 1.05D+01 14.7
Grid integrated density: 112.000454515018
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -829.6170198098 1.92D-02 1.37D+00 7.53D+00 17.4
Grid integrated density: 112.000499781228
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -830.2172591646 -6.00D-01 2.25D+00 6.83D+00 20.1
Grid integrated density: 112.000553610481
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -829.6291095294 5.88D-01 1.30D+02 1.02D+01 22.9
d= 0,ls=0.5,diis 7 -832.2576015318 -2.63D+00 1.92D+00 1.30D+00 25.5
d= 0,ls=0.5,diis 8 -832.3880493832 -1.30D-01 8.51D-01 1.26D-01 28.0
Resetting Diis
d= 0,ls=0.5,diis 9 -832.4048269244 -1.68D-02 2.19D-01 3.74D-02 30.5
d= 0,ls=0.5,diis 10 -832.4092618965 -4.43D-03 6.01D-02 8.99D-03 32.8
d= 0,ls=0.5,diis 11 -832.4105233907 -1.26D-03 1.73D-02 4.70D-03 35.0
d= 0,ls=0.5,diis 12 -832.4109717827 -4.48D-04 5.98D-03 6.10D-04 37.2
d= 0,ls=0.5,diis 13 -832.4110722640 -1.00D-04 2.36D-03 1.32D-04 39.4
d= 0,ls=0.5,diis 14 -832.4111028704 -3.06D-05 1.04D-03 2.33D-05 41.6
d= 0,ls=0.5,diis 15 -832.4111124178 -9.55D-06 4.88D-04 1.03D-05 43.8
d= 0,ls=0.5,diis 16 -832.4111165100 -4.09D-06 2.44D-04 3.25D-06 45.9
d= 0,ls=0.5,diis 17 -832.4111181484 -1.64D-06 1.25D-04 1.81D-06 48.1
d= 0,ls=0.5,diis 18 -832.4111189082 -7.60D-07 6.41D-05 6.52D-07 50.3
d= 0,ls=0.5,diis 19 -832.4111192294 -3.21D-07 3.38D-05 3.64D-07 52.5
d= 0,ls=0.5,diis 20 -832.4111193823 -1.53D-07 1.82D-05 1.61D-07 54.7
d= 0,ls=0.5,diis 21 -832.4111194500 -6.77D-08 9.96D-06 9.85D-08 56.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96826982
Stack Space remaining (MW): 96.84 96844244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -832.4387426483 -2.76D-02 9.74D-04 2.01D-02 63.7
d= 0,ls=0.5,diis 2 -832.4436379317 -4.90D-03 5.70D-04 6.49D-03 68.2
d= 0,ls=0.5,diis 3 -832.4448696486 -1.23D-03 3.22D-04 1.30D-03 72.5
d= 0,ls=0.5,diis 4 -832.4452437746 -3.74D-04 1.66D-04 3.28D-04 75.0
d= 0,ls=0.5,diis 5 -832.4453842164 -1.40D-04 8.41D-05 1.31D-04 77.5
d= 0,ls=0.5,diis 6 -832.4454404802 -5.63D-05 4.61D-05 4.64D-05 79.9
d= 0,ls=0.5,diis 7 -832.4454643089 -2.38D-05 2.71D-05 1.96D-05 82.4
d= 0,ls=0.5,diis 8 -832.4454748177 -1.05D-05 1.77D-05 9.24D-06 84.8
d= 0,ls=0.5,diis 9 -832.4454793681 -4.55D-06 1.17D-05 5.56D-06 87.2
d= 0,ls=0.5,diis 10 -832.4454815203 -2.15D-06 8.06D-06 3.31D-06 89.6
d= 0,ls=0.5,diis 11 -832.4454825968 -1.08D-06 5.43D-06 1.85D-06 92.0
d= 0,ls=0.5,diis 12 -832.4454831442 -5.47D-07 3.59D-06 9.25D-07 94.4
Total DFT energy = -832.445483396624
One electron energy = -3029.850884942442
Coulomb energy = 1349.828955199958
Exchange-Corr. energy = -106.175004439432
Nuclear repulsion energy = 953.745640525223
COSMO energy = 0.005810260069
Numeric. integr. density = 111.999951363522
Total iterative time = 90.1s
COSMO solvation results
-----------------------
gas phase energy = -832.411119482424
sol phase energy = -832.445483396624
(electrostatic) solvation energy = 0.034363914200 ( 21.56 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.922896D+01
MO Center= 3.3D+00, 2.7D+00, 3.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 0.552642 17 O s 409 0.463438 17 O s
417 0.037572 17 O s 421 -0.030112 17 O s
Vector 2 Occ=2.000000D+00 E=-1.921522D+01
MO Center= 4.6D+00, 1.6D+00, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
369 0.552658 15 O s 370 0.463479 15 O s
378 0.031946 15 O s
Vector 3 Occ=2.000000D+00 E=-1.921320D+01
MO Center= -3.0D+00, -1.6D+00, -3.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.552737 12 O s 283 0.463194 12 O s
291 0.047723 12 O s 171 0.040438 7 C py
295 -0.038428 12 O s 198 0.037725 8 C s
237 0.032957 10 N s 140 -0.027404 6 C s
169 -0.025023 7 C s
Vector 4 Occ=2.000000D+00 E=-1.918646D+01
MO Center= -3.8D+00, 6.7D-01, -7.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552701 11 O s 254 0.463247 11 O s
237 0.058055 10 N s 266 -0.056775 11 O s
262 0.046704 11 O s
Vector 5 Occ=2.000000D+00 E=-1.916087D+01
MO Center= -1.0D+00, 1.9D+00, -1.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 0.552726 13 O s 312 0.463193 13 O s
320 0.040049 13 O s 136 -0.029087 6 C s
Vector 6 Occ=2.000000D+00 E=-1.915768D+01
MO Center= -3.7D-01, -2.6D+00, 7.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552677 1 O s 2 0.463290 1 O s
10 0.045913 1 O s
Vector 7 Occ=2.000000D+00 E=-1.453913D+01
MO Center= -3.0D+00, -2.0D-01, -9.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.559235 10 N s 225 0.457574 10 N s
233 0.058106 10 N s
Vector 8 Occ=2.000000D+00 E=-1.452256D+01
MO Center= 3.4D+00, 2.3D+00, 2.5D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.559106 14 N s 341 0.458237 14 N s
349 0.041852 14 N s
Vector 9 Occ=2.000000D+00 E=-1.030184D+01
MO Center= -4.6D-01, -1.9D+00, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565240 2 C s 31 0.452920 2 C s
39 0.051877 2 C s 35 0.032935 2 C s
136 0.027928 6 C s
Vector 10 Occ=2.000000D+00 E=-1.027792D+01
MO Center= -7.9D-01, 5.2D-01, -2.0D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565374 6 C s 128 0.452745 6 C s
136 0.066196 6 C s 132 0.032398 6 C s
Vector 11 Occ=2.000000D+00 E=-1.027653D+01
MO Center= -1.7D+00, -1.8D+00, -1.0D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565287 8 C s 186 0.452693 8 C s
194 0.067806 8 C s 190 0.034681 8 C s
136 -0.029142 6 C s 97 0.025746 4 C s
Vector 12 Occ=2.000000D+00 E=-1.025920D+01
MO Center= -1.8D+00, -4.1D-01, -1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565182 7 C s 157 0.452339 7 C s
165 0.072716 7 C s 161 0.032881 7 C s
Vector 13 Occ=2.000000D+00 E=-1.021918D+01
MO Center= 5.9D-01, -4.5D-01, -9.5D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.402709 3 C s 88 0.396438 4 C s
60 0.322702 3 C s 89 0.317730 4 C s
68 0.042789 3 C s 97 0.029794 4 C s
93 0.026923 4 C s
Vector 14 Occ=2.000000D+00 E=-1.021835D+01
MO Center= 5.8D-01, -4.3D-01, -9.6D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.402810 4 C s 59 0.396583 3 C s
89 -0.322623 4 C s 60 0.317605 3 C s
68 0.044569 3 C s 97 -0.038574 4 C s
Vector 15 Occ=2.000000D+00 E=-1.017614D+01
MO Center= 2.0D+00, -1.3D+00, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.565193 18 C s 438 0.452884 18 C s
446 0.060255 18 C s 442 0.035374 18 C s
Vector 16 Occ=2.000000D+00 E=-1.254874D+00
MO Center= 3.5D+00, 2.4D+00, 3.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.383023 17 O s 345 0.338583 14 N s
417 0.206483 17 O s 374 0.181787 15 O s
409 -0.130045 17 O s 341 -0.118263 14 N s
416 -0.111500 17 O pz 348 0.109481 14 N pz
378 0.107735 15 O s 349 0.100334 14 N s
Vector 17 Occ=2.000000D+00 E=-1.220593D+00
MO Center= -3.2D+00, -1.2D-01, -8.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.375623 10 N s 258 0.318694 11 O s
262 0.209977 11 O s 287 0.191761 12 O s
225 -0.132009 10 N s 233 0.128288 10 N s
291 0.125077 12 O s 254 -0.110892 11 O s
224 -0.087507 10 N s 237 0.085334 10 N s
Vector 18 Occ=2.000000D+00 E=-1.101575D+00
MO Center= -2.3D+00, -1.1D+00, -4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.323940 12 O s 258 -0.252939 11 O s
291 0.239206 12 O s 6 0.220421 1 O s
262 -0.205514 11 O s 10 0.148746 1 O s
190 0.149150 8 C s 35 0.128045 2 C s
165 0.115257 7 C s 231 -0.114705 10 N py
Vector 19 Occ=2.000000D+00 E=-1.084445D+00
MO Center= -9.9D-01, -2.0D+00, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.422862 1 O s 10 0.305350 1 O s
287 -0.193232 12 O s 35 0.173738 2 C s
2 -0.145699 1 O s 291 -0.143473 12 O s
258 0.138807 11 O s 262 0.103459 11 O s
1 -0.094593 1 O s 165 -0.094040 7 C s
Vector 20 Occ=2.000000D+00 E=-1.073933D+00
MO Center= 4.2D+00, 1.9D+00, 2.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 0.493983 15 O s 378 0.293055 15 O s
413 -0.250765 17 O s 370 -0.162919 15 O s
417 -0.143626 17 O s 369 -0.105527 15 O s
346 0.083676 14 N px 348 -0.083266 14 N pz
409 0.083635 17 O s 398 0.079980 16 H s
Vector 21 Occ=2.000000D+00 E=-1.060599D+00
MO Center= -1.1D+00, 1.6D+00, -1.7D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.499080 13 O s 320 0.354982 13 O s
132 0.181896 6 C s 312 -0.170102 13 O s
311 -0.110272 13 O s 136 -0.088374 6 C s
476 0.087177 20 H s 165 0.074678 7 C s
128 -0.066097 6 C s 134 0.058884 6 C py
Vector 22 Occ=2.000000D+00 E=-8.913884D-01
MO Center= -2.0D+00, -5.1D-01, -1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.310289 7 C s 287 -0.292981 12 O s
291 -0.216918 12 O s 229 0.177401 10 N s
230 0.129660 10 N px 262 -0.123667 11 O s
258 -0.122782 11 O s 316 -0.117905 13 O s
93 0.114366 4 C s 132 0.114357 6 C s
Vector 23 Occ=2.000000D+00 E=-8.482710D-01
MO Center= -3.2D-01, -6.4D-01, -8.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.281896 3 C s 93 0.251318 4 C s
229 -0.165652 10 N s 442 0.126763 18 C s
35 0.121150 2 C s 258 0.112120 11 O s
287 0.112307 12 O s 132 0.107707 6 C s
60 -0.105516 3 C s 262 0.105003 11 O s
Vector 24 Occ=2.000000D+00 E=-7.723500D-01
MO Center= -4.5D-01, -1.0D+00, -7.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.273099 8 C s 442 -0.232673 18 C s
64 -0.186733 3 C s 229 -0.180332 10 N s
132 0.157221 6 C s 258 0.126295 11 O s
262 0.116413 11 O s 72 0.097925 3 C s
198 -0.094719 8 C s 186 -0.089975 8 C s
Vector 25 Occ=2.000000D+00 E=-7.593819D-01
MO Center= -8.0D-01, -5.3D-01, -1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.277273 6 C s 190 -0.263907 8 C s
93 0.183316 4 C s 35 -0.174293 2 C s
287 0.122654 12 O s 6 0.119508 1 O s
316 -0.119355 13 O s 237 0.117716 10 N s
171 0.110340 7 C py 291 0.103174 12 O s
Vector 26 Occ=2.000000D+00 E=-7.212290D-01
MO Center= 4.0D+00, 2.1D+00, 2.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.411665 14 N s 413 -0.277805 17 O s
417 -0.261719 17 O s 349 0.223227 14 N s
375 -0.189582 15 O px 374 -0.161877 15 O s
371 -0.128051 15 O px 378 -0.127992 15 O s
341 -0.125536 14 N s 379 -0.112400 15 O px
Vector 27 Occ=2.000000D+00 E=-6.864538D-01
MO Center= 5.8D-01, -7.5D-01, -5.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 0.315149 18 C s 93 -0.181693 4 C s
132 0.169884 6 C s 446 0.137384 18 C s
229 -0.115588 10 N s 438 -0.116068 18 C s
64 -0.111125 3 C s 161 0.111468 7 C s
35 -0.099809 2 C s 65 0.086718 3 C px
Vector 28 Occ=2.000000D+00 E=-6.391539D-01
MO Center= -5.8D-01, -8.2D-01, -8.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.236285 2 C s 93 -0.228865 4 C s
190 -0.151705 8 C s 132 0.135707 6 C s
10 -0.125769 1 O s 6 -0.123408 1 O s
66 -0.107185 3 C py 237 0.097140 10 N s
118 -0.093956 5 H s 97 -0.082452 4 C s
Vector 29 Occ=2.000000D+00 E=-6.073295D-01
MO Center= -1.6D+00, -8.9D-02, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.184761 7 C s 229 -0.182055 10 N s
237 -0.177224 10 N s 258 0.147611 11 O s
262 0.146663 11 O s 287 0.143012 12 O s
291 0.128412 12 O s 64 0.126611 3 C s
317 -0.123274 13 O px 72 -0.118082 3 C s
Vector 30 Occ=2.000000D+00 E=-5.833384D-01
MO Center= -2.4D+00, -6.0D-01, -8.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.323156 10 N s 231 -0.183703 10 N py
262 0.168653 11 O s 72 0.146945 3 C s
289 0.147678 12 O py 258 0.132535 11 O s
163 -0.129594 7 C py 259 -0.128049 11 O px
192 0.122407 8 C py 227 -0.121920 10 N py
Vector 31 Occ=2.000000D+00 E=-5.818283D-01
MO Center= 3.7D+00, 2.4D+00, 3.3D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 0.293609 17 O s 413 0.264442 17 O s
416 0.261564 17 O pz 412 0.187208 17 O pz
375 -0.166201 15 O px 420 0.162669 17 O pz
348 -0.154460 14 N pz 346 0.117972 14 N px
345 -0.112630 14 N s 371 -0.112632 15 O px
Vector 32 Occ=2.000000D+00 E=-5.706122D-01
MO Center= -2.1D+00, 2.6D-01, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.213825 11 O s 258 0.207078 11 O s
260 0.146673 11 O py 230 0.144921 10 N px
317 0.143840 13 O px 194 -0.132336 8 C s
134 0.118249 6 C py 264 0.103748 11 O py
256 0.102815 11 O py 313 0.100043 13 O px
Vector 33 Occ=2.000000D+00 E=-5.671611D-01
MO Center= -1.8D+00, -8.1D-01, -8.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.178225 10 N pz 198 -0.140380 8 C s
44 -0.132713 2 C px 450 -0.124075 18 C s
64 -0.122513 3 C s 169 0.122293 7 C s
36 -0.120285 2 C px 228 0.117527 10 N pz
72 0.111942 3 C s 236 0.112256 10 N pz
Vector 34 Occ=2.000000D+00 E=-5.335360D-01
MO Center= 3.7D+00, 2.2D+00, 2.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.216504 17 O px 346 0.202211 14 N px
377 0.184863 15 O pz 418 0.163766 17 O px
374 -0.156353 15 O s 410 0.149149 17 O px
378 -0.139742 15 O s 381 0.138102 15 O pz
342 0.135483 14 N px 382 -0.135237 15 O s
Vector 35 Occ=2.000000D+00 E=-5.285862D-01
MO Center= 3.5D+00, 2.3D+00, 3.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.248184 14 N py 415 0.235789 17 O py
419 0.178483 17 O py 343 0.163941 14 N py
351 0.162035 14 N py 411 0.158927 17 O py
376 0.136261 15 O py 346 0.131046 14 N px
450 0.127318 18 C s 414 0.124572 17 O px
Vector 36 Occ=2.000000D+00 E=-5.230022D-01
MO Center= -1.0D+00, -4.5D-01, -8.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.164064 1 O s 35 -0.164806 2 C s
6 0.149956 1 O s 9 0.131533 1 O pz
135 0.122294 6 C pz 318 -0.113185 13 O py
136 -0.110840 6 C s 317 0.110091 13 O px
72 -0.104966 3 C s 13 0.095676 1 O pz
Vector 37 Occ=2.000000D+00 E=-5.043070D-01
MO Center= -1.5D+00, -2.1D-01, -1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.234753 7 C s 237 -0.217219 10 N s
171 -0.205985 7 C py 140 0.166573 6 C s
136 0.151387 6 C s 194 -0.147017 8 C s
135 -0.141029 6 C pz 288 0.138805 12 O px
259 0.135393 11 O px 44 0.133787 2 C px
Vector 38 Occ=2.000000D+00 E=-5.021252D-01
MO Center= -5.1D-01, -2.9D-02, -1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.141242 3 C s 135 -0.138152 6 C pz
133 -0.116347 6 C px 319 -0.109858 13 O pz
93 -0.108529 4 C s 94 0.106729 4 C px
467 0.101330 19 H s 134 0.097424 6 C py
318 -0.097480 13 O py 131 -0.096657 6 C pz
Vector 39 Occ=2.000000D+00 E=-4.869894D-01
MO Center= -1.5D+00, -1.2D+00, -6.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.152491 1 O pz 193 0.127722 8 C pz
215 -0.127795 9 H s 261 -0.126963 11 O pz
232 -0.121411 10 N pz 37 0.120573 2 C py
192 0.120975 8 C py 13 0.116836 1 O pz
5 0.107507 1 O pz 10 0.105326 1 O s
Vector 40 Occ=2.000000D+00 E=-4.792217D-01
MO Center= -9.0D-01, -1.6D+00, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.204597 1 O py 38 0.183215 2 C pz
198 -0.160025 8 C s 10 -0.157553 1 O s
12 0.155876 1 O py 4 0.144249 1 O py
171 -0.130017 7 C py 6 -0.127544 1 O s
34 0.127260 2 C pz 9 -0.110811 1 O pz
Vector 41 Occ=2.000000D+00 E=-4.461935D-01
MO Center= -2.7D-01, -6.2D-01, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.167421 5 H s 94 0.165924 4 C px
198 0.156192 8 C s 161 0.150267 7 C s
95 0.142237 4 C py 171 0.125777 7 C py
290 0.125150 12 O pz 117 0.123937 5 H s
90 0.116559 4 C px 288 -0.110461 12 O px
Vector 42 Occ=2.000000D+00 E=-4.382123D-01
MO Center= 3.6D-01, -1.4D+00, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 0.168542 18 C pz 507 0.144814 23 H s
9 0.119471 1 O pz 441 0.119485 18 C pz
192 -0.114795 8 C py 487 -0.109309 21 H s
506 0.102691 23 H s 194 0.101313 8 C s
37 0.100260 2 C py 449 0.098834 18 C pz
Vector 43 Occ=2.000000D+00 E=-4.312616D-01
MO Center= -1.0D+00, 8.8D-02, -1.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.193477 8 C s 317 0.181363 13 O px
101 -0.171476 4 C s 171 0.170717 7 C py
141 0.144819 6 C px 321 0.143875 13 O px
320 0.138849 13 O s 318 0.128909 13 O py
172 -0.127015 7 C pz 288 -0.127039 12 O px
Vector 44 Occ=2.000000D+00 E=-4.261706D-01
MO Center= 4.0D+00, 1.9D+00, 2.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 0.290574 15 O pz 378 -0.247425 15 O s
381 0.228313 15 O pz 373 0.203412 15 O pz
349 0.186338 14 N s 348 -0.184681 14 N pz
345 0.178841 14 N s 374 -0.163765 15 O s
399 0.158332 16 H s 344 -0.133240 14 N pz
Vector 45 Occ=2.000000D+00 E=-4.123488D-01
MO Center= 3.8D-01, -4.8D-01, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 0.199788 18 C px 65 -0.142452 3 C px
439 0.139282 18 C px 318 -0.134377 13 O py
322 -0.116504 13 O py 447 0.115919 18 C px
69 -0.114987 3 C px 134 0.107012 6 C py
319 -0.101770 13 O pz 64 -0.099932 3 C s
Vector 46 Occ=2.000000D+00 E=-4.031909D-01
MO Center= 4.7D-01, -1.9D+00, 2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.162944 1 O pz 8 0.161989 1 O py
12 0.143893 1 O py 444 -0.142162 18 C py
13 0.135815 1 O pz 487 0.130886 21 H s
7 -0.126161 1 O px 445 -0.126607 18 C pz
5 0.111491 1 O pz 4 0.109843 1 O py
Vector 47 Occ=2.000000D+00 E=-3.949072D-01
MO Center= 1.5D+00, -9.8D-01, -7.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
497 0.201097 22 H s 444 0.188889 18 C py
445 -0.158930 18 C pz 496 0.143679 22 H s
507 -0.142244 23 H s 440 0.136115 18 C py
448 0.129962 18 C py 441 -0.113675 18 C pz
449 -0.107190 18 C pz 506 -0.102242 23 H s
Vector 48 Occ=2.000000D+00 E=-3.761209D-01
MO Center= -1.1D+00, 1.8D-01, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -0.172159 8 C s 169 0.161302 7 C s
171 -0.160709 7 C py 317 0.151400 13 O px
198 -0.148197 8 C s 163 0.144814 7 C py
320 0.134288 13 O s 133 -0.133065 6 C px
140 0.132219 6 C s 318 0.129077 13 O py
Vector 49 Occ=2.000000D+00 E=-3.719289D-01
MO Center= 4.2D+00, 1.9D+00, 2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.332571 15 O py 380 0.304196 15 O py
372 0.227596 15 O py 415 -0.201296 17 O py
419 -0.177305 17 O py 375 0.175516 15 O px
379 0.160255 15 O px 411 -0.136477 17 O py
371 0.120084 15 O px 414 -0.106346 17 O px
Vector 50 Occ=2.000000D+00 E=-3.550575D-01
MO Center= -2.5D+00, -1.3D+00, -3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.294270 12 O pz 294 0.278182 12 O pz
194 -0.208902 8 C s 286 0.203765 12 O pz
97 0.166329 4 C s 450 0.159747 18 C s
68 -0.156614 3 C s 169 -0.156633 7 C s
7 0.146576 1 O px 288 0.142253 12 O px
Vector 51 Occ=2.000000D+00 E=-3.400132D-01
MO Center= -3.0D+00, 1.8D-01, -7.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.211129 11 O py 261 -0.204469 11 O pz
289 0.199250 12 O py 264 0.198008 11 O py
265 -0.190601 11 O pz 293 0.173399 12 O py
259 0.163408 11 O px 263 0.155053 11 O px
256 0.148617 11 O py 257 -0.142359 11 O pz
Vector 52 Occ=2.000000D+00 E=-3.179442D-01
MO Center= -1.2D+00, 1.2D+00, -1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.346156 13 O pz 323 0.334616 13 O pz
315 0.239828 13 O pz 136 -0.168266 6 C s
165 0.156728 7 C s 322 -0.136800 13 O py
139 -0.135225 6 C pz 194 -0.134016 8 C s
318 -0.127978 13 O py 467 0.094251 19 H s
Vector 53 Occ=2.000000D+00 E=-3.084586D-01
MO Center= 3.5D+00, 2.4D+00, 3.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.302001 14 N s 414 0.299782 17 O px
418 0.291579 17 O px 410 0.206330 17 O px
345 0.191084 14 N s 375 0.171670 15 O px
379 0.152365 15 O px 348 -0.149805 14 N pz
416 0.133541 17 O pz 346 -0.129492 14 N px
Vector 54 Occ=2.000000D+00 E=-2.977977D-01
MO Center= -9.0D-01, -1.8D+00, -9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274411 1 O px 11 0.270550 1 O px
3 0.191956 1 O px 40 -0.145080 2 C px
169 0.143935 7 C s 101 -0.125848 4 C s
290 -0.119904 12 O pz 294 -0.118415 12 O pz
8 0.116485 1 O py 65 0.115668 3 C px
Vector 55 Occ=2.000000D+00 E=-2.934493D-01
MO Center= 4.9D-01, -6.9D-01, -7.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.203966 4 C pz 67 0.169002 3 C pz
100 0.167218 4 C pz 66 0.161640 3 C py
71 0.150219 3 C pz 92 0.133916 4 C pz
95 0.128051 4 C py 70 0.124273 3 C py
63 0.110125 3 C pz 62 0.108902 3 C py
Vector 56 Occ=2.000000D+00 E=-2.637968D-01
MO Center= -2.3D+00, -3.4D-01, -9.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -0.207507 11 O pz 265 -0.205304 11 O pz
164 0.203534 7 C pz 168 0.187486 7 C pz
198 0.158186 8 C s 72 -0.144005 3 C s
257 -0.144112 11 O pz 263 -0.142250 11 O px
259 -0.141306 11 O px 7 -0.137321 1 O px
Vector 57 Occ=0.000000D+00 E=-1.057547D-01
MO Center= 3.5D+00, 2.3D+00, 2.9D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.391075 14 N py 72 0.383279 3 C s
450 -0.376510 18 C s 198 -0.366405 8 C s
347 0.329624 14 N py 419 -0.281717 17 O py
415 -0.247575 17 O py 44 -0.236022 2 C px
343 0.221849 14 N py 350 0.205986 14 N px
Vector 58 Occ=0.000000D+00 E=-9.432427D-02
MO Center= -2.3D-01, -1.3D+00, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.301600 7 C s 41 0.257264 2 C py
198 -0.230262 8 C s 450 -0.206714 18 C s
75 0.203940 3 C pz 100 -0.204386 4 C pz
103 -0.199059 4 C py 140 0.192400 6 C s
99 -0.191105 4 C py 37 0.186720 2 C py
Vector 59 Occ=0.000000D+00 E=-5.737893D-02
MO Center= -2.3D+00, -2.7D-01, -1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 0.425057 18 C s 168 -0.354022 7 C pz
141 -0.315891 6 C px 171 -0.290656 7 C py
74 0.285027 3 C py 170 -0.284407 7 C px
44 0.274559 2 C px 101 0.274712 4 C s
236 0.273433 10 N pz 104 -0.247074 4 C pz
Vector 60 Occ=0.000000D+00 E=-1.848801D-02
MO Center= -2.6D+00, -1.1D+00, -6.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.718199 10 N s 217 0.618211 9 H s
233 0.615605 10 N s 201 0.520200 8 C pz
450 -0.496315 18 C s 295 -0.451049 12 O s
172 -0.446609 7 C pz 509 0.377880 23 H s
198 -0.370766 8 C s 199 -0.318036 8 C px
Vector 61 Occ=0.000000D+00 E=-1.317381D-02
MO Center= -1.4D+00, 4.8D-01, -1.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.428282 7 C py 201 -1.208753 8 C pz
217 -1.108584 9 H s 237 0.998423 10 N s
72 0.949419 3 C s 44 -0.899317 2 C px
170 0.890810 7 C px 120 -0.787225 5 H s
469 -0.770829 19 H s 479 -0.711660 20 H s
Vector 62 Occ=0.000000D+00 E=-3.096790D-03
MO Center= 2.9D+00, -3.8D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.194267 18 C s 198 1.842728 8 C s
44 1.512506 2 C px 489 -1.257331 21 H s
72 -1.128049 3 C s 509 -0.895669 23 H s
499 -0.783427 22 H s 103 0.730723 4 C py
401 -0.713878 16 H s 201 0.685108 8 C pz
Vector 63 Occ=0.000000D+00 E= 5.927006D-03
MO Center= 1.7D+00, -7.0D-01, -7.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 -1.980280 19 H s 169 1.964971 7 C s
72 1.849470 3 C s 140 1.696523 6 C s
217 -1.693821 9 H s 450 -1.518140 18 C s
143 -1.423354 6 C pz 201 -1.160926 8 C pz
489 -1.144682 21 H s 44 -1.048852 2 C px
Vector 64 Occ=0.000000D+00 E= 1.288707D-02
MO Center= -5.5D-03, -6.5D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.555784 18 C s 198 2.404049 8 C s
140 -2.228824 6 C s 217 -2.221064 9 H s
169 -2.091360 7 C s 120 1.955928 5 H s
237 1.408469 10 N s 469 1.329862 19 H s
101 -1.264050 4 C s 509 -1.250519 23 H s
Vector 65 Occ=0.000000D+00 E= 1.770656D-02
MO Center= 1.2D+00, -2.7D-01, 1.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -3.526177 18 C s 169 3.329305 7 C s
140 2.257431 6 C s 217 -2.068932 9 H s
198 -1.830406 8 C s 469 -1.837895 19 H s
104 1.544367 4 C pz 201 -1.492746 8 C pz
72 1.484153 3 C s 141 1.430714 6 C px
Vector 66 Occ=0.000000D+00 E= 2.912685D-02
MO Center= 3.1D-01, 9.4D-01, -8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.456556 5 H s 499 1.654258 22 H s
479 -1.502115 20 H s 102 -1.485575 4 C px
103 -1.032403 4 C py 171 0.972265 7 C py
44 -0.908844 2 C px 142 0.890351 6 C py
239 -0.888203 10 N py 489 -0.855508 21 H s
Vector 67 Occ=0.000000D+00 E= 3.356214D-02
MO Center= 2.0D+00, -3.4D-01, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 2.350788 10 N s 489 2.052487 21 H s
120 -2.012964 5 H s 499 1.975852 22 H s
102 1.901256 4 C px 73 -1.692523 3 C px
421 1.621364 17 O s 172 -1.565189 7 C pz
450 -1.413320 18 C s 353 -1.369299 14 N s
Vector 68 Occ=0.000000D+00 E= 3.686004D-02
MO Center= -7.8D-02, -5.3D-01, -1.1D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 3.853219 19 H s 198 3.628376 8 C s
171 3.607589 7 C py 140 -3.094674 6 C s
169 -3.097671 7 C s 217 -3.031658 9 H s
201 -2.996531 8 C pz 102 2.855356 4 C px
120 -2.785542 5 H s 43 2.521505 2 C s
Vector 69 Occ=0.000000D+00 E= 4.477321D-02
MO Center= -1.6D+00, -7.2D-01, -4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.032347 7 C s 101 -2.803186 4 C s
266 2.768774 11 O s 239 -2.692343 10 N py
72 -1.948753 3 C s 499 -1.957908 22 H s
489 1.929495 21 H s 73 1.791053 3 C px
141 1.781733 6 C px 450 -1.777953 18 C s
Vector 70 Occ=0.000000D+00 E= 4.766960D-02
MO Center= -3.6D-01, -1.0D+00, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.405800 8 C s 72 -3.823077 3 C s
120 3.467085 5 H s 450 3.307725 18 C s
101 -3.261468 4 C s 74 2.656260 3 C py
499 -2.571666 22 H s 103 -2.512913 4 C py
140 -2.436319 6 C s 44 2.145743 2 C px
Vector 71 Occ=0.000000D+00 E= 5.750489D-02
MO Center= 4.6D-01, -9.5D-01, 7.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 3.313434 7 C pz 237 -3.084632 10 N s
509 -2.885097 23 H s 73 2.835110 3 C px
489 2.821770 21 H s 169 2.702237 7 C s
217 -2.378632 9 H s 140 2.342998 6 C s
141 -2.119933 6 C px 452 1.816174 18 C py
Vector 72 Occ=0.000000D+00 E= 6.099692D-02
MO Center= 1.4D+00, 6.3D-01, 1.3D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.490427 3 C s 198 -3.815318 8 C s
450 -3.354500 18 C s 44 -3.315894 2 C px
421 2.897199 17 O s 489 -2.628871 21 H s
74 -2.607230 3 C py 75 2.555786 3 C pz
353 -2.403917 14 N s 201 -2.262275 8 C pz
Vector 73 Occ=0.000000D+00 E= 7.257238D-02
MO Center= 8.7D-01, 4.2D-02, -4.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.641358 4 C s 72 5.598462 3 C s
499 5.177492 22 H s 169 -5.014842 7 C s
120 -4.612288 5 H s 198 -4.471896 8 C s
141 -3.905798 6 C px 44 -3.154273 2 C px
103 3.099474 4 C py 104 -2.472474 4 C pz
Vector 74 Occ=0.000000D+00 E= 7.537617D-02
MO Center= 1.3D-01, -7.1D-01, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -7.328568 18 C s 198 -7.070581 8 C s
169 6.680902 7 C s 75 5.098294 3 C pz
140 4.753217 6 C s 74 -4.270575 3 C py
72 4.187374 3 C s 170 2.844402 7 C px
102 2.823415 4 C px 73 2.694546 3 C px
Vector 75 Occ=0.000000D+00 E= 8.041042D-02
MO Center= 1.3D+00, 6.1D-01, 6.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -5.514669 8 C s 169 5.197946 7 C s
450 -4.927422 18 C s 140 4.530914 6 C s
171 -4.197784 7 C py 72 3.203550 3 C s
74 -3.149872 3 C py 469 2.400105 19 H s
489 2.340455 21 H s 101 2.311561 4 C s
Vector 76 Occ=0.000000D+00 E= 8.565812D-02
MO Center= -3.0D-01, 3.9D-01, -5.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 7.878222 18 C s 198 6.352319 8 C s
169 -6.017394 7 C s 72 -4.166856 3 C s
74 3.976003 3 C py 102 -3.546849 4 C px
140 -3.556340 6 C s 104 -3.467248 4 C pz
141 -3.226514 6 C px 170 -3.082517 7 C px
Vector 77 Occ=0.000000D+00 E= 8.993171D-02
MO Center= 8.8D-01, 7.0D-01, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.550925 2 C px 72 -4.108122 3 C s
171 -3.569530 7 C py 201 3.504970 8 C pz
450 3.294953 18 C s 141 -2.969688 6 C px
103 2.693133 4 C py 74 2.188570 3 C py
142 -2.176977 6 C py 198 2.055202 8 C s
Vector 78 Occ=0.000000D+00 E= 9.409684D-02
MO Center= 2.0D+00, 1.8D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.198679 2 C px 171 -5.384805 7 C py
169 5.260361 7 C s 172 4.393828 7 C pz
140 4.341115 6 C s 237 -4.035018 10 N s
72 -3.746428 3 C s 201 3.725987 8 C pz
141 -3.691618 6 C px 353 3.322644 14 N s
Vector 79 Occ=0.000000D+00 E= 1.004383D-01
MO Center= -5.4D-02, 6.1D-02, -1.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -13.933741 18 C s 169 13.490580 7 C s
198 -13.381161 8 C s 140 12.073226 6 C s
72 11.067672 3 C s 75 5.512792 3 C pz
74 -4.753178 3 C py 172 4.761052 7 C pz
101 4.284991 4 C s 44 -4.222603 2 C px
Vector 80 Occ=0.000000D+00 E= 1.052319D-01
MO Center= -7.7D-01, -8.8D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.564094 7 C s 237 -6.158496 10 N s
101 -5.567922 4 C s 171 5.571232 7 C py
140 5.192423 6 C s 141 5.136729 6 C px
73 4.766505 3 C px 450 -4.310759 18 C s
239 -3.655349 10 N py 266 3.086009 11 O s
Vector 81 Occ=0.000000D+00 E= 1.083482D-01
MO Center= 1.7D+00, 1.3D+00, 8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.095069 7 C s 450 -5.019575 18 C s
102 4.604329 4 C px 141 3.622423 6 C px
101 -3.540507 4 C s 140 3.231706 6 C s
237 -2.839984 10 N s 72 -2.678890 3 C s
44 2.485011 2 C px 120 -2.362275 5 H s
Vector 82 Occ=0.000000D+00 E= 1.109378D-01
MO Center= 3.9D-02, -8.6D-01, -1.1D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.151678 8 C s 169 7.035832 7 C s
72 -4.609432 3 C s 44 4.517909 2 C px
102 4.337236 4 C px 143 -4.236134 6 C pz
43 4.211685 2 C s 141 3.953038 6 C px
101 -3.891268 4 C s 217 -3.719824 9 H s
Vector 83 Occ=0.000000D+00 E= 1.145355D-01
MO Center= -3.3D-01, -1.1D+00, -1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.837265 3 C s 44 -10.417363 2 C px
171 9.193794 7 C py 201 -7.660300 8 C pz
217 -6.440557 9 H s 74 -6.094752 3 C py
199 -4.933811 8 C px 141 4.885045 6 C px
237 4.898732 10 N s 450 -4.472992 18 C s
Vector 84 Occ=0.000000D+00 E= 1.194962D-01
MO Center= -3.3D-02, -3.6D-02, -1.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 7.170722 7 C py 102 6.396888 4 C px
120 -6.245303 5 H s 170 5.822310 7 C px
198 4.979192 8 C s 103 3.704578 4 C py
200 3.179251 8 C py 43 3.043539 2 C s
199 -2.997137 8 C px 217 2.233736 9 H s
Vector 85 Occ=0.000000D+00 E= 1.217815D-01
MO Center= 1.2D+00, -6.3D-02, 3.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 9.964507 7 C py 169 -8.914994 7 C s
172 -7.761551 7 C pz 140 -7.485468 6 C s
200 7.183870 8 C py 44 -7.135674 2 C px
72 5.314565 3 C s 141 5.320072 6 C px
198 5.132733 8 C s 237 5.079211 10 N s
Vector 86 Occ=0.000000D+00 E= 1.230515D-01
MO Center= -5.1D-01, -1.0D+00, -8.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.219453 8 C s 72 -10.116018 3 C s
450 7.578450 18 C s 44 6.918065 2 C px
74 5.438469 3 C py 101 -5.027816 4 C s
469 5.032957 19 H s 143 4.657439 6 C pz
43 3.216795 2 C s 170 3.006326 7 C px
Vector 87 Occ=0.000000D+00 E= 1.272805D-01
MO Center= 8.2D-01, -6.7D-01, -3.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 9.715576 7 C py 44 -8.099633 2 C px
450 -8.068197 18 C s 201 -7.290611 8 C pz
141 6.543348 6 C px 74 -6.257119 3 C py
72 5.317643 3 C s 102 4.563371 4 C px
217 -4.309863 9 H s 489 4.176859 21 H s
Vector 88 Occ=0.000000D+00 E= 1.325734D-01
MO Center= 4.1D-01, -4.3D-01, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 11.217954 18 C s 198 10.452784 8 C s
72 -6.636949 3 C s 140 -6.544772 6 C s
169 -6.508026 7 C s 469 4.389340 19 H s
141 -3.495256 6 C px 45 3.409149 2 C py
143 3.113681 6 C pz 75 -2.705816 3 C pz
Vector 89 Occ=0.000000D+00 E= 1.363197D-01
MO Center= 7.9D-01, -6.6D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.998647 7 C s 171 -12.884549 7 C py
44 10.685641 2 C px 140 10.257022 6 C s
198 -9.202625 8 C s 201 8.852896 8 C pz
199 5.907526 8 C px 237 -5.511810 10 N s
200 -5.461527 8 C py 43 -5.119938 2 C s
Vector 90 Occ=0.000000D+00 E= 1.386896D-01
MO Center= -6.1D-01, -3.2D-02, -5.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.849514 8 C s 237 13.897416 10 N s
169 -13.145159 7 C s 450 11.234766 18 C s
140 -10.969938 6 C s 171 7.227209 7 C py
201 -5.815238 8 C pz 172 -5.445181 7 C pz
266 -5.462497 11 O s 43 4.667806 2 C s
Vector 91 Occ=0.000000D+00 E= 1.427896D-01
MO Center= 4.0D-01, 2.1D-01, -7.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -7.201628 7 C py 44 7.013652 2 C px
72 -6.960204 3 C s 200 -6.075516 8 C py
141 -5.119846 6 C px 237 4.939787 10 N s
169 4.208465 7 C s 266 -4.087276 11 O s
75 -3.960284 3 C pz 217 -3.904577 9 H s
Vector 92 Occ=0.000000D+00 E= 1.494527D-01
MO Center= 1.8D+00, 4.7D-01, -4.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 8.626829 5 H s 450 7.779250 18 C s
102 -7.151510 4 C px 72 -6.164167 3 C s
143 -5.998148 6 C pz 74 5.655754 3 C py
469 -5.604729 19 H s 198 4.897523 8 C s
44 4.315566 2 C px 169 -3.816111 7 C s
Vector 93 Occ=0.000000D+00 E= 1.509865D-01
MO Center= 1.8D+00, 7.8D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 6.802571 10 N s 172 -4.653925 7 C pz
102 -3.969412 4 C px 266 -2.880434 11 O s
450 2.849225 18 C s 120 2.665155 5 H s
201 2.570967 8 C pz 43 -2.532430 2 C s
499 2.473265 22 H s 169 -2.208063 7 C s
Vector 94 Occ=0.000000D+00 E= 1.562031D-01
MO Center= 3.1D-02, -8.1D-01, -7.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.885991 3 C s 198 -15.486642 8 C s
450 -10.327848 18 C s 44 -10.080238 2 C px
75 9.950972 3 C pz 74 -6.420681 3 C py
140 6.004621 6 C s 101 5.599395 4 C s
489 -4.467219 21 H s 73 3.733806 3 C px
Vector 95 Occ=0.000000D+00 E= 1.610201D-01
MO Center= -6.0D-01, 6.3D-01, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.114853 6 C px 171 5.798772 7 C py
104 4.361896 4 C pz 101 -3.968446 4 C s
142 -3.365751 6 C py 198 3.141168 8 C s
200 -2.922374 8 C py 75 -2.831723 3 C pz
45 2.613524 2 C py 74 -2.547164 3 C py
Vector 96 Occ=0.000000D+00 E= 1.643561D-01
MO Center= 1.1D+00, -2.9D-01, -4.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 8.167671 22 H s 72 -7.372816 3 C s
120 -6.474085 5 H s 172 -6.492348 7 C pz
198 6.039016 8 C s 201 5.643978 8 C pz
101 -5.446221 4 C s 141 4.880811 6 C px
143 4.017820 6 C pz 451 -4.037421 18 C px
Vector 97 Occ=0.000000D+00 E= 1.683759D-01
MO Center= 4.3D-01, -8.1D-01, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.776238 3 C s 198 -9.759907 8 C s
237 8.732854 10 N s 450 -7.468489 18 C s
101 5.908437 4 C s 171 -5.608751 7 C py
509 -4.864709 23 H s 141 -4.305979 6 C px
266 -4.281287 11 O s 75 3.904898 3 C pz
Vector 98 Occ=0.000000D+00 E= 1.730697D-01
MO Center= 1.1D+00, -8.3D-02, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.600418 3 C s 169 -16.778064 7 C s
101 16.122815 4 C s 44 -11.795626 2 C px
198 -11.102578 8 C s 499 6.983973 22 H s
141 -5.464244 6 C px 452 -5.432425 18 C py
201 -5.395153 8 C pz 120 -5.312093 5 H s
Vector 99 Occ=0.000000D+00 E= 1.757204D-01
MO Center= 1.0D+00, -3.5D-02, -3.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.825635 7 C s 450 -14.718407 18 C s
140 14.451163 6 C s 198 -13.237171 8 C s
171 -10.373704 7 C py 73 8.238652 3 C px
200 -8.053809 8 C py 43 -7.284143 2 C s
199 6.823513 8 C px 201 5.858047 8 C pz
Vector 100 Occ=0.000000D+00 E= 1.831375D-01
MO Center= 2.9D-01, -4.3D-01, -5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.948013 8 C s 101 -12.219199 4 C s
171 11.687646 7 C py 141 10.248685 6 C px
72 -9.213494 3 C s 450 5.904811 18 C s
103 -5.205741 4 C py 172 -4.999457 7 C pz
451 -4.688752 18 C px 44 -4.580563 2 C px
Vector 101 Occ=0.000000D+00 E= 1.870895D-01
MO Center= 9.7D-01, -2.4D-01, 1.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.432721 3 C s 450 -19.011592 18 C s
198 -17.483144 8 C s 44 -11.695930 2 C px
74 -11.515538 3 C py 237 8.686263 10 N s
199 -8.314374 8 C px 75 7.630512 3 C pz
102 7.272281 4 C px 170 7.022763 7 C px
Vector 102 Occ=0.000000D+00 E= 1.895797D-01
MO Center= 5.1D-01, -1.3D-01, 8.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 15.054467 10 N s 172 -14.804748 7 C pz
141 14.060814 6 C px 101 -13.562819 4 C s
198 12.387743 8 C s 171 11.588027 7 C py
102 11.080025 4 C px 140 -10.414823 6 C s
170 10.307045 7 C px 103 -8.871446 4 C py
Vector 103 Occ=0.000000D+00 E= 2.001954D-01
MO Center= 7.8D-01, 6.3D-03, 6.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.178928 2 C px 72 -15.283729 3 C s
450 12.252441 18 C s 198 11.851484 8 C s
75 -10.410866 3 C pz 141 -9.043013 6 C px
171 -8.307419 7 C py 201 8.325467 8 C pz
200 -6.915984 8 C py 45 6.712476 2 C py
Vector 104 Occ=0.000000D+00 E= 2.030204D-01
MO Center= 3.4D-01, -1.1D-01, -1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 44.925403 8 C s 450 29.435099 18 C s
140 -27.274341 6 C s 171 26.044781 7 C py
72 -24.220449 3 C s 169 -23.692452 7 C s
101 -20.026279 4 C s 172 -15.920233 7 C pz
43 15.356433 2 C s 200 14.678754 8 C py
Vector 105 Occ=0.000000D+00 E= 2.037727D-01
MO Center= -2.6D-01, 5.6D-01, -7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 17.634887 7 C py 101 -13.522955 4 C s
141 12.813047 6 C px 198 9.961724 8 C s
104 6.923289 4 C pz 169 6.819912 7 C s
72 -6.571400 3 C s 201 -5.912845 8 C pz
44 -5.172027 2 C px 43 5.074870 2 C s
Vector 106 Occ=0.000000D+00 E= 2.081091D-01
MO Center= -1.1D+00, -4.5D-02, -4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 12.061119 10 N s 169 -9.395441 7 C s
101 6.190311 4 C s 72 6.086458 3 C s
141 -5.616225 6 C px 198 -5.545687 8 C s
43 -4.199585 2 C s 239 -3.931988 10 N py
295 -3.596658 12 O s 103 3.428075 4 C py
Vector 107 Occ=0.000000D+00 E= 2.112741D-01
MO Center= 8.1D-01, 1.9D-01, 4.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.440678 4 C s 198 -20.495600 8 C s
171 -19.800344 7 C py 141 -16.473490 6 C px
72 13.133243 3 C s 237 -12.436094 10 N s
172 11.815012 7 C pz 170 -9.823697 7 C px
43 -8.831306 2 C s 102 -8.359500 4 C px
Vector 108 Occ=0.000000D+00 E= 2.166748D-01
MO Center= 1.5D-01, -5.1D-01, -8.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -23.400339 7 C py 44 23.023964 2 C px
72 -19.830415 3 C s 141 -15.578117 6 C px
201 15.581013 8 C pz 74 13.054405 3 C py
450 12.391422 18 C s 75 -11.765398 3 C pz
199 11.570221 8 C px 200 -10.612467 8 C py
Vector 109 Occ=0.000000D+00 E= 2.242235D-01
MO Center= 4.1D-01, 3.1D-01, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.792219 7 C s 101 -9.692650 4 C s
72 -9.429267 3 C s 141 7.643508 6 C px
44 7.391784 2 C px 103 -6.776769 4 C py
140 6.010410 6 C s 201 5.263810 8 C pz
74 4.587917 3 C py 450 -4.130822 18 C s
Vector 110 Occ=0.000000D+00 E= 2.325134D-01
MO Center= -9.2D-02, -5.8D-02, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 23.144539 7 C py 101 -15.007931 4 C s
198 15.000225 8 C s 172 -12.748852 7 C pz
141 12.682503 6 C px 170 11.344688 7 C px
102 10.248748 4 C px 43 9.504462 2 C s
140 -9.311815 6 C s 237 8.564304 10 N s
Vector 111 Occ=0.000000D+00 E= 2.370971D-01
MO Center= -8.7D-02, -4.8D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 32.304434 7 C s 101 -23.645323 4 C s
141 19.660597 6 C px 104 15.372877 4 C pz
72 -14.934033 3 C s 450 -13.864514 18 C s
103 -11.098337 4 C py 102 10.564567 4 C px
44 10.370861 2 C px 140 9.235676 6 C s
Vector 112 Occ=0.000000D+00 E= 2.416094D-01
MO Center= 8.7D-01, 6.2D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 26.407692 7 C py 198 17.221371 8 C s
141 15.310557 6 C px 101 -14.813425 4 C s
102 12.710773 4 C px 172 -12.400039 7 C pz
43 11.832670 2 C s 170 10.050995 7 C px
201 -9.142995 8 C pz 237 7.443692 10 N s
Vector 113 Occ=0.000000D+00 E= 2.431462D-01
MO Center= 1.3D+00, 1.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.497080 7 C s 450 -17.372926 18 C s
140 12.976406 6 C s 102 10.801137 4 C px
198 -9.481965 8 C s 141 7.197461 6 C px
74 -6.550529 3 C py 75 5.495839 3 C pz
104 5.088391 4 C pz 72 4.496820 3 C s
Vector 114 Occ=0.000000D+00 E= 2.497733D-01
MO Center= 6.1D-01, 2.3D-01, 3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 11.720253 7 C py 198 9.663596 8 C s
102 7.739526 4 C px 141 7.011116 6 C px
43 6.670199 2 C s 140 -6.547142 6 C s
201 -6.259675 8 C pz 73 -6.094876 3 C px
169 -6.062903 7 C s 199 -5.219290 8 C px
Vector 115 Occ=0.000000D+00 E= 2.570360D-01
MO Center= -2.3D-01, -7.2D-01, -7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.442931 7 C s 101 -12.619206 4 C s
450 -12.642130 18 C s 140 12.156541 6 C s
102 11.474842 4 C px 44 10.323166 2 C px
72 -10.188527 3 C s 237 -9.700300 10 N s
141 8.669710 6 C px 104 8.356880 4 C pz
Vector 116 Occ=0.000000D+00 E= 2.606560D-01
MO Center= -3.8D-01, -2.7D-01, 3.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.383130 3 C s 169 -12.548681 7 C s
171 12.203928 7 C py 237 11.765871 10 N s
199 -11.172964 8 C px 170 10.521861 7 C px
44 -10.271986 2 C px 74 -9.314260 3 C py
172 -9.172671 7 C pz 140 -8.320209 6 C s
Vector 117 Occ=0.000000D+00 E= 2.615382D-01
MO Center= 1.2D-01, 2.7D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.793823 8 C s 72 -13.907299 3 C s
450 11.954783 18 C s 140 -11.260741 6 C s
171 11.281176 7 C py 101 -11.053969 4 C s
172 -8.287323 7 C pz 44 7.609172 2 C px
75 -7.492390 3 C pz 237 7.156937 10 N s
Vector 118 Occ=0.000000D+00 E= 2.653174D-01
MO Center= -6.9D-01, -5.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.910569 8 C s 171 20.214956 7 C py
169 -18.338164 7 C s 140 -15.700116 6 C s
450 13.629037 18 C s 201 -12.049419 8 C pz
43 10.431641 2 C s 141 8.243220 6 C px
200 8.096643 8 C py 73 -7.780161 3 C px
Vector 119 Occ=0.000000D+00 E= 2.690042D-01
MO Center= 3.4D-02, -5.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.640417 3 C s 169 -15.871011 7 C s
198 -15.402938 8 C s 44 -13.444359 2 C px
101 11.187672 4 C s 237 9.974381 10 N s
450 -9.328864 18 C s 74 -8.749164 3 C py
171 8.440406 7 C py 201 -7.436046 8 C pz
Vector 120 Occ=0.000000D+00 E= 2.819171D-01
MO Center= 5.1D-01, 2.9D-01, -1.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.340608 7 C s 450 -21.633507 18 C s
140 18.615149 6 C s 198 -17.411799 8 C s
200 -10.854483 8 C py 73 8.456066 3 C px
104 8.089235 4 C pz 72 7.997843 3 C s
102 7.937598 4 C px 74 -6.485350 3 C py
Vector 121 Occ=0.000000D+00 E= 2.838296D-01
MO Center= 6.4D-01, -2.2D-02, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.888905 7 C s 140 9.266573 6 C s
450 -9.276018 18 C s 198 -9.221740 8 C s
74 -7.175360 3 C py 143 6.900181 6 C pz
73 5.522784 3 C px 200 -5.448572 8 C py
46 5.320822 2 C pz 72 5.185235 3 C s
Vector 122 Occ=0.000000D+00 E= 2.905749D-01
MO Center= -1.0D+00, -7.6D-01, -6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.043529 8 C s 171 22.287601 7 C py
101 -17.646975 4 C s 72 -17.130359 3 C s
140 -13.678703 6 C s 450 13.349890 18 C s
141 10.853321 6 C px 43 10.329103 2 C s
237 9.182880 10 N s 172 -8.075638 7 C pz
Vector 123 Occ=0.000000D+00 E= 2.939661D-01
MO Center= -6.1D-01, -4.2D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.769159 3 C s 44 -25.069344 2 C px
171 17.632852 7 C py 75 13.763321 3 C pz
198 -13.546908 8 C s 201 -11.979662 8 C pz
74 -11.592317 3 C py 169 -10.159632 7 C s
199 -9.105117 8 C px 450 -8.331848 18 C s
Vector 124 Occ=0.000000D+00 E= 2.976944D-01
MO Center= -1.3D+00, -1.6D-01, -1.6D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 12.630326 2 C px 171 -10.890749 7 C py
237 -10.905590 10 N s 72 -10.631137 3 C s
169 10.663484 7 C s 172 8.582512 7 C pz
140 8.383737 6 C s 143 -6.740193 6 C pz
74 6.178033 3 C py 239 6.203046 10 N py
Vector 125 Occ=0.000000D+00 E= 3.011714D-01
MO Center= -3.3D-01, 9.3D-02, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.245271 4 C s 171 -18.159817 7 C py
141 -16.097697 6 C px 169 -14.410696 7 C s
198 -14.257036 8 C s 72 11.542076 3 C s
104 -8.608834 4 C pz 43 -7.537917 2 C s
73 -6.660257 3 C px 103 6.630317 4 C py
Vector 126 Occ=0.000000D+00 E= 3.046541D-01
MO Center= -1.5D+00, -1.1D+00, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 31.269455 7 C s 140 25.015992 6 C s
198 -24.543553 8 C s 237 -22.466752 10 N s
450 -17.734365 18 C s 171 -14.419727 7 C py
172 13.056973 7 C pz 73 12.056418 3 C px
170 -9.730146 7 C px 201 8.496932 8 C pz
Vector 127 Occ=0.000000D+00 E= 3.124158D-01
MO Center= -9.4D-01, -2.2D-01, -2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 22.700651 7 C py 141 17.396418 6 C px
198 12.843638 8 C s 101 -12.277145 4 C s
201 -9.470501 8 C pz 43 9.230603 2 C s
140 -7.766899 6 C s 104 7.664015 4 C pz
172 -7.611368 7 C pz 200 6.512903 8 C py
Vector 128 Occ=0.000000D+00 E= 3.154106D-01
MO Center= -1.0D+00, -4.0D-01, -6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 19.837404 7 C py 169 18.652654 7 C s
101 -17.947436 4 C s 141 17.793251 6 C px
172 -13.600403 7 C pz 102 13.095303 4 C px
450 -13.018667 18 C s 170 11.199734 7 C px
103 -8.638505 4 C py 239 -7.672399 10 N py
Vector 129 Occ=0.000000D+00 E= 3.225878D-01
MO Center= -5.3D-01, -3.4D-01, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 19.177922 18 C s 169 -15.701137 7 C s
198 13.035419 8 C s 140 -10.859013 6 C s
237 9.614887 10 N s 72 -9.365039 3 C s
102 -8.801808 4 C px 75 -7.324335 3 C pz
74 7.252195 3 C py 172 -6.843799 7 C pz
Vector 130 Occ=0.000000D+00 E= 3.249668D-01
MO Center= -1.3D+00, -8.4D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 38.841876 8 C s 72 -32.121834 3 C s
101 -26.957797 4 C s 171 18.850495 7 C py
450 18.731854 18 C s 237 -15.456568 10 N s
141 14.321095 6 C px 140 -13.710451 6 C s
43 12.950684 2 C s 172 -12.190032 7 C pz
Vector 131 Occ=0.000000D+00 E= 3.278811D-01
MO Center= -8.2D-01, -2.6D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.754352 3 C s 169 -11.949754 7 C s
101 10.226905 4 C s 75 8.885781 3 C pz
198 -8.728634 8 C s 239 8.577623 10 N py
141 -8.487748 6 C px 44 -8.035033 2 C px
200 7.165992 8 C py 171 -6.581444 7 C py
Vector 132 Occ=0.000000D+00 E= 3.315742D-01
MO Center= -8.3D-01, -3.2D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 8.944832 6 C px 171 7.456062 7 C py
324 7.063145 13 O s 102 6.742563 4 C px
200 6.703967 8 C py 101 -6.348486 4 C s
172 -5.915918 7 C pz 44 -5.599575 2 C px
104 5.051676 4 C pz 74 -4.399502 3 C py
Vector 133 Occ=0.000000D+00 E= 3.377132D-01
MO Center= 2.4D-01, -6.1D-01, -5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.321397 8 C s 450 17.210656 18 C s
43 11.705049 2 C s 72 -11.050614 3 C s
140 -9.819930 6 C s 171 8.744819 7 C py
103 7.710213 4 C py 120 -7.645487 5 H s
102 7.459254 4 C px 101 -6.784678 4 C s
Vector 134 Occ=0.000000D+00 E= 3.445749D-01
MO Center= 1.0D+00, 6.1D-01, 6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.149656 7 C s 72 -8.223726 3 C s
421 8.089914 17 O s 101 -7.446771 4 C s
102 -7.213842 4 C px 73 7.042468 3 C px
120 5.614636 5 H s 140 5.621419 6 C s
200 -5.331883 8 C py 237 -5.205906 10 N s
Vector 135 Occ=0.000000D+00 E= 3.482143D-01
MO Center= 8.7D-01, -1.5D-01, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 8.449083 4 C px 382 7.787627 15 O s
450 -7.668931 18 C s 353 -7.474578 14 N s
101 -5.038559 4 C s 169 4.849466 7 C s
73 -4.542336 3 C px 120 -4.366348 5 H s
141 4.269158 6 C px 68 4.174356 3 C s
Vector 136 Occ=0.000000D+00 E= 3.548377D-01
MO Center= 8.0D-01, 6.8D-01, 4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 18.050673 18 C s 169 -12.810003 7 C s
141 -11.001992 6 C px 353 -10.144139 14 N s
104 -10.060083 4 C pz 237 -8.248458 10 N s
102 -7.723658 4 C px 171 -7.760395 7 C py
421 7.096189 17 O s 198 6.999876 8 C s
Vector 137 Occ=0.000000D+00 E= 3.594379D-01
MO Center= 2.7D-01, 4.9D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.308464 7 C s 450 -17.618403 18 C s
198 -17.287996 8 C s 140 13.268742 6 C s
172 10.858076 7 C pz 237 -8.906668 10 N s
171 -8.813625 7 C py 170 -8.333469 7 C px
103 -8.286816 4 C py 143 -7.727274 6 C pz
Vector 138 Occ=0.000000D+00 E= 3.722824D-01
MO Center= 5.8D-02, -9.4D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 19.034410 2 C px 169 15.260570 7 C s
200 -10.908647 8 C py 450 -10.113081 18 C s
171 -9.767704 7 C py 140 9.363753 6 C s
237 7.837713 10 N s 201 7.196885 8 C pz
45 6.628931 2 C py 198 -6.314236 8 C s
Vector 139 Occ=0.000000D+00 E= 3.820239D-01
MO Center= 6.3D-01, 1.3D+00, -7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.448904 7 C s 72 -11.911649 3 C s
324 -10.946888 13 O s 101 -9.675299 4 C s
44 9.405683 2 C px 143 8.724337 6 C pz
382 -8.425049 15 O s 237 -7.251822 10 N s
198 6.286676 8 C s 140 5.856975 6 C s
Vector 140 Occ=0.000000D+00 E= 3.910085D-01
MO Center= -8.1D-01, -9.5D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -9.323678 7 C py 103 8.728107 4 C py
172 8.367137 7 C pz 170 -8.074760 7 C px
101 7.928992 4 C s 102 -7.151133 4 C px
14 6.354646 1 O s 141 -6.319700 6 C px
73 6.265418 3 C px 44 6.071081 2 C px
Vector 141 Occ=0.000000D+00 E= 3.973228D-01
MO Center= -6.6D-01, -2.2D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.542931 8 C s 101 -11.104928 4 C s
72 -10.710555 3 C s 171 9.940877 7 C py
324 9.206190 13 O s 140 -8.755609 6 C s
102 7.095001 4 C px 172 -7.001367 7 C pz
43 6.866671 2 C s 237 6.542375 10 N s
Vector 142 Occ=0.000000D+00 E= 4.054074D-01
MO Center= 2.8D+00, 1.4D+00, 2.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 11.303030 14 N s 169 10.081302 7 C s
421 -9.816395 17 O s 382 -7.875866 15 O s
237 -7.585778 10 N s 450 -6.694470 18 C s
102 6.114402 4 C px 104 5.117532 4 C pz
141 5.047220 6 C px 400 4.652942 16 H s
Vector 143 Occ=0.000000D+00 E= 4.162917D-01
MO Center= -4.6D-03, -1.2D+00, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.634778 3 C s 198 -15.783516 8 C s
44 -11.125966 2 C px 101 10.448404 4 C s
450 -8.209826 18 C s 169 -6.789859 7 C s
171 -6.610519 7 C py 75 6.407535 3 C pz
46 -5.363260 2 C pz 74 -5.024444 3 C py
Vector 144 Occ=0.000000D+00 E= 4.217168D-01
MO Center= -2.7D+00, -4.9D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 42.648396 10 N s 171 24.913656 7 C py
198 20.360243 8 C s 140 -18.146848 6 C s
266 -17.902326 11 O s 169 -15.797575 7 C s
295 -15.779960 12 O s 172 -15.620717 7 C pz
170 14.277016 7 C px 141 12.301969 6 C px
Vector 145 Occ=0.000000D+00 E= 4.244034D-01
MO Center= 2.0D-02, -7.1D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 15.739691 7 C py 450 -11.317842 18 C s
141 11.239338 6 C px 44 -11.164103 2 C px
75 9.800402 3 C pz 102 8.804311 4 C px
72 8.722840 3 C s 101 -7.829198 4 C s
199 -7.833559 8 C px 74 -7.397125 3 C py
Vector 146 Occ=0.000000D+00 E= 4.477255D-01
MO Center= -1.3D+00, -4.9D-01, -8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 34.424062 7 C py 198 28.649224 8 C s
101 -24.241583 4 C s 141 20.983772 6 C px
239 -16.763287 10 N py 295 -16.627919 12 O s
43 16.168794 2 C s 140 -14.615662 6 C s
172 -14.458455 7 C pz 266 12.303056 11 O s
Vector 147 Occ=0.000000D+00 E= 4.600518D-01
MO Center= -3.5D-01, -4.1D-01, -8.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 13.879202 11 O s 239 -12.016045 10 N py
171 10.870136 7 C py 237 -9.263301 10 N s
68 9.204671 3 C s 295 -9.070670 12 O s
44 -7.634093 2 C px 201 -6.447289 8 C pz
73 4.236817 3 C px 120 4.161894 5 H s
Vector 148 Occ=0.000000D+00 E= 4.680230D-01
MO Center= -1.1D+00, -7.0D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 24.873822 10 N s 266 -13.853495 11 O s
198 9.807496 8 C s 44 9.249098 2 C px
72 -8.942280 3 C s 194 7.654731 8 C s
140 -7.448149 6 C s 450 5.905454 18 C s
165 -5.867205 7 C s 239 5.482097 10 N py
Vector 149 Occ=0.000000D+00 E= 4.872479D-01
MO Center= 6.1D-01, -1.4D+00, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 9.101958 18 C s 198 9.026176 8 C s
169 -8.537266 7 C s 72 -7.985779 3 C s
75 -6.697275 3 C pz 74 6.533323 3 C py
451 -6.041728 18 C px 237 -5.877515 10 N s
140 -5.529834 6 C s 39 -5.421568 2 C s
Vector 150 Occ=0.000000D+00 E= 4.877589D-01
MO Center= -1.1D-01, -5.1D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.578924 7 C s 237 -13.553029 10 N s
140 12.877455 6 C s 198 -11.135871 8 C s
450 -11.001080 18 C s 266 8.800546 11 O s
39 7.808652 2 C s 172 7.090987 7 C pz
165 6.151147 7 C s 200 -5.386199 8 C py
Vector 151 Occ=0.000000D+00 E= 4.987468D-01
MO Center= -2.2D-03, -3.4D-01, -8.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.161401 7 C s 450 -17.411846 18 C s
198 -14.248721 8 C s 140 12.521329 6 C s
295 10.834930 12 O s 72 7.980778 3 C s
102 7.974460 4 C px 239 7.957118 10 N py
446 -7.526695 18 C s 237 -7.415873 10 N s
Vector 152 Occ=0.000000D+00 E= 5.086655D-01
MO Center= -2.2D-01, -5.6D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 18.164483 10 N s 171 18.053294 7 C py
169 -15.597559 7 C s 140 -14.361227 6 C s
198 14.080533 8 C s 295 -10.916468 12 O s
239 -9.676960 10 N py 172 -9.573085 7 C pz
450 9.377155 18 C s 141 9.259204 6 C px
Vector 153 Occ=0.000000D+00 E= 5.133317D-01
MO Center= 5.4D-01, -3.2D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.825921 7 C s 450 -9.668721 18 C s
198 -9.467735 8 C s 165 -7.884169 7 C s
74 -7.810568 3 C py 140 6.482950 6 C s
72 6.174693 3 C s 97 5.833626 4 C s
73 5.587418 3 C px 75 4.836357 3 C pz
Vector 154 Occ=0.000000D+00 E= 5.198503D-01
MO Center= 1.7D+00, 2.7D-01, 8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.929785 7 C s 295 8.359217 12 O s
198 -7.671525 8 C s 39 7.100564 2 C s
171 -6.936610 7 C py 239 6.892477 10 N py
237 -6.474078 10 N s 72 6.058592 3 C s
101 5.518582 4 C s 140 4.713940 6 C s
Vector 155 Occ=0.000000D+00 E= 5.234093D-01
MO Center= 3.9D-01, 3.5D-02, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.886964 8 C s 72 -13.045447 3 C s
101 -9.674241 4 C s 97 8.841373 4 C s
450 8.046606 18 C s 171 7.961677 7 C py
136 -7.539705 6 C s 140 -6.736182 6 C s
43 6.046295 2 C s 141 5.673634 6 C px
Vector 156 Occ=0.000000D+00 E= 5.309809D-01
MO Center= 8.9D-01, -4.9D-01, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.126439 3 C s 44 -13.613505 2 C px
198 -11.018957 8 C s 101 8.051357 4 C s
74 -7.773577 3 C py 97 7.539846 4 C s
201 -7.564170 8 C pz 75 6.408768 3 C pz
169 -6.011916 7 C s 68 -4.521934 3 C s
Vector 157 Occ=0.000000D+00 E= 5.361917D-01
MO Center= 7.3D-01, -5.6D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.908109 3 C s 237 19.295608 10 N s
450 -16.718683 18 C s 198 -15.394094 8 C s
44 -12.086546 2 C px 75 9.320449 3 C pz
74 -8.107964 3 C py 171 7.837576 7 C py
102 7.583264 4 C px 201 -6.571407 8 C pz
Vector 158 Occ=0.000000D+00 E= 5.497429D-01
MO Center= -2.9D-01, -3.8D-02, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 20.130906 7 C py 72 18.420646 3 C s
44 -17.318497 2 C px 237 16.455092 10 N s
239 -11.364062 10 N py 74 -10.816690 3 C py
201 -10.701621 8 C pz 295 -10.114402 12 O s
450 -9.567848 18 C s 141 8.839316 6 C px
Vector 159 Occ=0.000000D+00 E= 5.570266D-01
MO Center= 7.2D-01, -6.5D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.920173 3 C s 198 -13.036943 8 C s
450 -11.067258 18 C s 44 -10.153450 2 C px
74 -8.345668 3 C py 101 6.909516 4 C s
201 -6.132234 8 C pz 97 -5.538329 4 C s
136 5.465382 6 C s 199 -5.368836 8 C px
Vector 160 Occ=0.000000D+00 E= 5.645675D-01
MO Center= 1.2D+00, -1.1D+00, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.515140 3 C s 198 -12.900984 8 C s
446 -12.885683 18 C s 237 11.244444 10 N s
44 -8.466613 2 C px 450 -8.067882 18 C s
101 5.110392 4 C s 239 -4.970085 10 N py
295 -4.969720 12 O s 165 -4.925638 7 C s
Vector 161 Occ=0.000000D+00 E= 5.701130D-01
MO Center= -7.5D-01, -2.8D-01, -1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.195450 8 C s 72 -16.162876 3 C s
450 12.278829 18 C s 75 -7.438457 3 C pz
101 -7.316688 4 C s 136 -7.193027 6 C s
44 7.095629 2 C px 140 -6.838011 6 C s
74 6.623123 3 C py 165 5.924063 7 C s
Vector 162 Occ=0.000000D+00 E= 5.764298D-01
MO Center= -6.0D-01, -6.0D-01, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 14.088066 7 C py 237 -12.004529 10 N s
165 11.567362 7 C s 198 10.442463 8 C s
101 -8.893654 4 C s 194 8.738451 8 C s
141 8.236789 6 C px 43 8.046437 2 C s
266 8.062416 11 O s 201 -7.875028 8 C pz
Vector 163 Occ=0.000000D+00 E= 5.827357D-01
MO Center= 7.3D-01, -1.2D+00, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -5.669931 8 C s 101 5.314440 4 C s
141 -5.312079 6 C px 171 -4.743785 7 C py
39 -4.437144 2 C s 172 4.458079 7 C pz
68 4.416961 3 C s 43 -3.662464 2 C s
104 -3.541869 4 C pz 508 -3.438483 23 H s
Vector 164 Occ=0.000000D+00 E= 5.855465D-01
MO Center= 7.4D-02, -9.5D-01, -8.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.954273 7 C s 450 -12.964072 18 C s
140 10.196082 6 C s 198 -8.897205 8 C s
194 6.865322 8 C s 74 -6.478336 3 C py
200 -6.503828 8 C py 72 6.390299 3 C s
102 6.260276 4 C px 239 -6.001283 10 N py
Vector 165 Occ=0.000000D+00 E= 5.927925D-01
MO Center= -1.9D-01, -8.6D-01, -8.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.803678 8 C s 450 12.961389 18 C s
165 -10.430147 7 C s 140 -9.642695 6 C s
97 -9.528064 4 C s 169 -9.494745 7 C s
171 9.107349 7 C py 194 8.777736 8 C s
39 -7.896926 2 C s 72 -6.861710 3 C s
Vector 166 Occ=0.000000D+00 E= 6.069760D-01
MO Center= -1.1D-01, -3.9D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.884696 2 C s 169 9.243018 7 C s
72 -6.986042 3 C s 97 -6.209098 4 C s
239 -5.905263 10 N py 237 -5.531680 10 N s
101 -5.411436 4 C s 266 4.769711 11 O s
140 4.121246 6 C s 171 3.704669 7 C py
Vector 167 Occ=0.000000D+00 E= 6.122430D-01
MO Center= -1.9D-01, -7.3D-01, -9.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.189488 7 C s 140 8.729404 6 C s
136 8.172653 6 C s 165 -7.633916 7 C s
450 -7.466024 18 C s 101 -6.626931 4 C s
73 6.276709 3 C px 141 6.003141 6 C px
44 5.216779 2 C px 104 4.905797 4 C pz
Vector 168 Occ=0.000000D+00 E= 6.182831D-01
MO Center= 7.1D-02, -8.2D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.816116 8 C s 171 10.511465 7 C py
101 -8.756328 4 C s 446 -8.122115 18 C s
72 -7.943015 3 C s 141 7.367873 6 C px
237 6.852214 10 N s 140 -6.009660 6 C s
68 4.981875 3 C s 74 4.376551 3 C py
Vector 169 Occ=0.000000D+00 E= 6.209895D-01
MO Center= -1.5D-01, 1.8D-02, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.540467 4 C s 198 -9.972099 8 C s
72 9.133224 3 C s 141 -7.553445 6 C px
103 6.799650 4 C py 172 6.177127 7 C pz
143 -5.973057 6 C pz 468 -5.792030 19 H s
136 5.731379 6 C s 171 -5.638808 7 C py
Vector 170 Occ=0.000000D+00 E= 6.307746D-01
MO Center= -9.1D-01, -8.1D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.995512 8 C s 72 11.911819 3 C s
44 -9.823143 2 C px 237 9.104048 10 N s
295 -8.856257 12 O s 165 -8.714073 7 C s
450 -8.446791 18 C s 171 8.015934 7 C py
198 -7.955643 8 C s 201 -6.760809 8 C pz
Vector 171 Occ=0.000000D+00 E= 6.442709D-01
MO Center= -9.2D-01, -5.5D-01, -5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.626357 7 C s 194 -8.539806 8 C s
72 -7.190878 3 C s 140 7.170505 6 C s
44 6.940635 2 C px 324 -6.583706 13 O s
136 5.457703 6 C s 237 -5.449060 10 N s
102 -5.012920 4 C px 73 4.522039 3 C px
Vector 172 Occ=0.000000D+00 E= 6.487509D-01
MO Center= -7.0D-02, -6.0D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.045803 7 C s 165 -11.793253 7 C s
101 -11.104438 4 C s 198 10.839015 8 C s
72 -10.608776 3 C s 446 8.227729 18 C s
39 8.157479 2 C s 68 -6.307357 3 C s
102 6.065498 4 C px 136 6.080502 6 C s
Vector 173 Occ=0.000000D+00 E= 6.506264D-01
MO Center= 4.5D-02, -7.4D-01, -8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.029188 8 C s 39 -13.813298 2 C s
171 12.591072 7 C py 101 -9.672276 4 C s
72 -9.521593 3 C s 43 9.243462 2 C s
102 7.948446 4 C px 170 6.350473 7 C px
68 6.230900 3 C s 140 -5.469097 6 C s
Vector 174 Occ=0.000000D+00 E= 6.632997D-01
MO Center= -1.2D+00, -2.9D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 22.175415 10 N s 169 -10.514111 7 C s
72 8.990097 3 C s 266 -8.617023 11 O s
101 7.479155 4 C s 198 -5.661020 8 C s
166 5.624086 7 C px 73 -5.282603 3 C px
140 -4.952455 6 C s 165 -4.441117 7 C s
Vector 175 Occ=0.000000D+00 E= 6.697965D-01
MO Center= 1.4D+00, 5.8D-01, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.271231 2 C s 349 8.173562 14 N s
171 7.278433 7 C py 194 -7.197447 8 C s
44 -6.626560 2 C px 72 6.443124 3 C s
68 -5.222345 3 C s 165 4.775802 7 C s
141 4.679962 6 C px 201 -4.578616 8 C pz
Vector 176 Occ=0.000000D+00 E= 6.790748D-01
MO Center= 1.3D+00, 3.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 -6.730890 14 N s 39 6.421540 2 C s
198 -6.001582 8 C s 72 5.835153 3 C s
68 -5.344461 3 C s 75 5.112087 3 C pz
136 4.996604 6 C s 73 4.317056 3 C px
102 -3.966684 4 C px 446 3.939087 18 C s
Vector 177 Occ=0.000000D+00 E= 6.827787D-01
MO Center= 3.8D-01, -4.3D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -7.511359 7 C s 73 6.975126 3 C px
102 -5.262500 4 C px 136 4.443348 6 C s
14 4.320273 1 O s 169 4.283247 7 C s
349 4.133957 14 N s 324 -3.531457 13 O s
42 -3.416861 2 C pz 43 -3.335564 2 C s
Vector 178 Occ=0.000000D+00 E= 6.996494D-01
MO Center= 9.6D-01, -4.1D-01, 6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.789362 7 C s 237 -18.144076 10 N s
140 15.628926 6 C s 450 -15.112339 18 C s
44 10.874596 2 C px 198 -9.440957 8 C s
171 -9.295979 7 C py 201 7.345546 8 C pz
136 6.558746 6 C s 172 6.452211 7 C pz
Vector 179 Occ=0.000000D+00 E= 7.020187D-01
MO Center= -1.8D-02, 1.4D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.773816 2 C s 194 -6.046544 8 C s
102 4.659374 4 C px 97 4.587381 4 C s
166 3.851179 7 C px 324 -3.839801 13 O s
136 3.790813 6 C s 119 -3.721029 5 H s
103 3.692098 4 C py 120 -3.629196 5 H s
Vector 180 Occ=0.000000D+00 E= 7.091231D-01
MO Center= 8.1D-01, 4.2D-01, 3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.332872 8 C s 237 12.341579 10 N s
169 -10.696153 7 C s 140 -8.067373 6 C s
68 -7.088143 3 C s 450 7.089742 18 C s
198 6.802876 8 C s 136 -6.364992 6 C s
172 -5.381105 7 C pz 167 4.771102 7 C py
Vector 181 Occ=0.000000D+00 E= 7.150201D-01
MO Center= 2.3D+00, 1.1D+00, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -6.789540 8 C s 169 6.702687 7 C s
353 -5.576132 14 N s 237 -4.876359 10 N s
421 4.696178 17 O s 140 4.548552 6 C s
68 4.319130 3 C s 198 -4.124620 8 C s
73 3.998222 3 C px 349 -4.000009 14 N s
Vector 182 Occ=0.000000D+00 E= 7.286212D-01
MO Center= 3.4D-01, -1.7D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.071956 10 N s 446 6.484377 18 C s
140 -6.257785 6 C s 69 -5.946939 3 C px
165 -5.596749 7 C s 169 -5.550388 7 C s
198 5.558297 8 C s 172 -5.145303 7 C pz
97 -4.831474 4 C s 233 -4.687224 10 N s
Vector 183 Occ=0.000000D+00 E= 7.417648D-01
MO Center= 2.1D+00, 9.4D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 11.378056 18 C s 198 8.420384 8 C s
136 -6.981596 6 C s 72 -6.935096 3 C s
97 6.457071 4 C s 68 -6.227629 3 C s
194 5.451495 8 C s 73 5.172026 3 C px
102 -4.015954 4 C px 103 3.602915 4 C py
Vector 184 Occ=0.000000D+00 E= 7.448700D-01
MO Center= 3.2D+00, 1.6D+00, 2.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.943075 4 C s 237 -3.597874 10 N s
349 3.568538 14 N s 39 -3.347913 2 C s
70 -2.851458 3 C py 353 -2.784509 14 N s
378 -2.409238 15 O s 71 2.288296 3 C pz
452 2.261809 18 C py 200 2.210039 8 C py
Vector 185 Occ=0.000000D+00 E= 7.479124D-01
MO Center= 4.3D-01, 5.8D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.384511 7 C s 233 5.949810 10 N s
39 5.032262 2 C s 450 -4.677926 18 C s
140 3.590719 6 C s 97 -3.514291 4 C s
68 3.228763 3 C s 102 3.231304 4 C px
70 3.117419 3 C py 237 -2.905848 10 N s
Vector 186 Occ=0.000000D+00 E= 7.514620D-01
MO Center= 4.0D-01, 3.6D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 10.367553 18 C s 237 -8.618806 10 N s
102 -7.171648 4 C px 72 -7.009729 3 C s
97 6.535379 4 C s 141 -6.432265 6 C px
233 6.204561 10 N s 172 5.591028 7 C pz
73 4.949803 3 C px 171 -4.956030 7 C py
Vector 187 Occ=0.000000D+00 E= 7.640125D-01
MO Center= 5.7D-01, -3.1D-02, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.383788 6 C s 68 -11.635648 3 C s
97 10.197461 4 C s 169 -9.370684 7 C s
101 8.819778 4 C s 70 -7.929907 3 C py
99 -7.758015 4 C py 100 6.280380 4 C pz
72 6.117521 3 C s 71 6.075726 3 C pz
Vector 188 Occ=0.000000D+00 E= 7.699132D-01
MO Center= -3.8D-01, -5.2D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.929558 6 C s 194 -9.780059 8 C s
450 9.792512 18 C s 141 -8.500826 6 C px
237 -8.070296 10 N s 169 -8.008953 7 C s
171 -7.733515 7 C py 97 -6.963199 4 C s
101 6.678921 4 C s 104 -5.930158 4 C pz
Vector 189 Occ=0.000000D+00 E= 7.880455D-01
MO Center= -1.3D-01, -2.1D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.281828 3 C s 97 -9.685641 4 C s
446 -4.697509 18 C s 171 -4.380454 7 C py
201 3.967263 8 C pz 450 3.108318 18 C s
74 2.934962 3 C py 196 2.923080 8 C py
41 -2.661925 2 C py 137 2.639887 6 C px
Vector 190 Occ=0.000000D+00 E= 8.048467D-01
MO Center= -9.9D-01, -4.2D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 17.617433 8 C s 136 15.110363 6 C s
165 -15.011272 7 C s 169 12.895811 7 C s
198 -11.735378 8 C s 450 -10.364489 18 C s
140 10.080916 6 C s 172 6.250063 7 C pz
200 -6.235282 8 C py 295 -6.210324 12 O s
Vector 191 Occ=0.000000D+00 E= 8.183227D-01
MO Center= 1.9D+00, 1.3D+00, 1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.677190 7 C s 140 5.351672 6 C s
44 5.029719 2 C px 171 -4.780390 7 C py
200 -4.028033 8 C py 165 -3.934234 7 C s
73 3.328612 3 C px 172 3.302991 7 C pz
194 3.252884 8 C s 199 3.206309 8 C px
Vector 192 Occ=0.000000D+00 E= 8.334893D-01
MO Center= 1.4D-01, -4.4D-01, -7.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.394385 3 C s 136 11.717718 6 C s
39 -9.445821 2 C s 446 -8.609569 18 C s
198 7.842514 8 C s 450 6.440635 18 C s
97 -5.969196 4 C s 72 -5.607959 3 C s
98 4.738579 4 C px 165 -4.331407 7 C s
Vector 193 Occ=0.000000D+00 E= 8.427492D-01
MO Center= -8.1D-01, -4.7D-01, -8.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.189496 6 C s 165 -10.177986 7 C s
233 9.251405 10 N s 194 6.808308 8 C s
97 -4.405762 4 C s 68 4.359257 3 C s
446 -4.214447 18 C s 234 2.999298 10 N px
168 -2.983516 7 C pz 324 -2.901733 13 O s
Vector 194 Occ=0.000000D+00 E= 8.530979D-01
MO Center= -1.7D+00, -5.1D-01, -6.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.840970 10 N s 194 8.135382 8 C s
169 -7.378196 7 C s 140 -4.803997 6 C s
450 4.117933 18 C s 102 -4.085533 4 C px
238 3.769279 10 N px 75 -3.444884 3 C pz
14 3.368947 1 O s 165 -3.294871 7 C s
Vector 195 Occ=0.000000D+00 E= 8.736863D-01
MO Center= 6.3D-01, -7.8D-01, -4.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.456731 6 C s 194 6.855246 8 C s
233 -5.399470 10 N s 237 -5.424918 10 N s
68 5.365501 3 C s 39 -4.755161 2 C s
44 -4.486923 2 C px 97 -4.489983 4 C s
166 -4.504102 7 C px 198 -4.182337 8 C s
Vector 196 Occ=0.000000D+00 E= 8.905130D-01
MO Center= -8.2D-01, -2.4D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.185114 3 C s 237 -11.957763 10 N s
136 -10.876819 6 C s 169 9.903713 7 C s
194 9.374964 8 C s 446 -8.283221 18 C s
72 -5.893990 3 C s 40 5.485178 2 C px
42 5.308693 2 C pz 140 4.889818 6 C s
Vector 197 Occ=0.000000D+00 E= 9.075564D-01
MO Center= -8.0D-02, -6.9D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.559014 6 C s 194 10.841869 8 C s
165 -9.176469 7 C s 40 7.831263 2 C px
446 -6.666635 18 C s 97 -5.639330 4 C s
197 4.790042 8 C pz 39 -4.492147 2 C s
70 4.242161 3 C py 167 -4.192475 7 C py
Vector 198 Occ=0.000000D+00 E= 9.095916D-01
MO Center= -9.6D-02, -3.7D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.502245 6 C s 165 -8.404433 7 C s
69 7.692830 3 C px 324 -4.793561 13 O s
39 4.701722 2 C s 171 4.479722 7 C py
446 -4.179049 18 C s 295 -3.939727 12 O s
194 3.848151 8 C s 237 3.500148 10 N s
Vector 199 Occ=0.000000D+00 E= 9.227518D-01
MO Center= 3.2D+00, 1.8D+00, 2.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.437502 8 C s 72 -2.927982 3 C s
101 -1.962234 4 C s 39 1.815415 2 C s
74 1.788117 3 C py 140 -1.653567 6 C s
73 -1.543755 3 C px 171 1.400847 7 C py
450 1.371284 18 C s 324 -1.339394 13 O s
Vector 200 Occ=0.000000D+00 E= 9.340469D-01
MO Center= 3.9D+00, 1.2D+00, 2.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 4.692549 15 O s 382 -3.752130 15 O s
72 -3.713399 3 C s 421 3.678006 17 O s
237 -3.657663 10 N s 44 2.934976 2 C px
349 -2.869675 14 N s 399 -2.764616 16 H s
169 2.606811 7 C s 136 -2.503158 6 C s
Vector 201 Occ=0.000000D+00 E= 9.396504D-01
MO Center= 8.5D-01, -4.8D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.613498 8 C s 72 -9.029416 3 C s
450 7.812931 18 C s 74 4.820441 3 C py
75 -4.735993 3 C pz 233 -4.715599 10 N s
140 -4.272107 6 C s 44 4.025339 2 C px
101 -4.041151 4 C s 136 3.298578 6 C s
Vector 202 Occ=0.000000D+00 E= 9.583461D-01
MO Center= -9.7D-01, -6.6D-01, -9.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.450109 8 C s 171 -7.338645 7 C py
141 -5.343554 6 C px 167 4.998244 7 C py
40 4.786077 2 C px 70 4.590920 3 C py
44 4.476367 2 C px 295 -4.285524 12 O s
101 4.200636 4 C s 172 4.105317 7 C pz
Vector 203 Occ=0.000000D+00 E= 9.677284D-01
MO Center= -3.9D-01, -3.7D-01, -7.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.956181 8 C s 194 4.835874 8 C s
165 -4.482489 7 C s 450 4.295546 18 C s
136 4.225518 6 C s 140 -3.373341 6 C s
72 -3.282069 3 C s 99 3.042509 4 C py
197 2.960752 8 C pz 74 2.940889 3 C py
Vector 204 Occ=0.000000D+00 E= 9.807546D-01
MO Center= -1.5D-01, 2.7D-02, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.786506 8 C s 97 -6.010790 4 C s
68 5.153842 3 C s 136 4.990677 6 C s
446 -5.008011 18 C s 171 4.486874 7 C py
42 4.464149 2 C pz 70 4.426166 3 C py
14 -4.077698 1 O s 233 -3.957811 10 N s
Vector 205 Occ=0.000000D+00 E= 9.917695D-01
MO Center= 9.1D-01, 1.1D+00, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -8.192584 10 N s 136 8.009169 6 C s
97 -6.948363 4 C s 171 -4.783379 7 C py
349 -3.925023 14 N s 446 3.608599 18 C s
201 3.273517 8 C pz 421 3.180005 17 O s
353 -3.154030 14 N s 382 3.120799 15 O s
Vector 206 Occ=0.000000D+00 E= 9.938488D-01
MO Center= 9.6D-01, 8.0D-01, 8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.140884 6 C s 446 7.446469 18 C s
97 -6.152010 4 C s 233 5.861726 10 N s
237 -5.587495 10 N s 69 -5.261160 3 C px
98 4.437120 4 C px 165 -4.216786 7 C s
171 -4.189031 7 C py 44 3.570767 2 C px
Vector 207 Occ=0.000000D+00 E= 1.007335D+00
MO Center= 1.3D+00, 5.0D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.859076 6 C s 68 6.798367 3 C s
233 -4.476690 10 N s 97 -4.168972 4 C s
446 -3.696861 18 C s 166 -3.508566 7 C px
194 -3.341455 8 C s 324 -3.166500 13 O s
72 2.985119 3 C s 353 -2.788223 14 N s
Vector 208 Occ=0.000000D+00 E= 1.009161D+00
MO Center= 1.3D+00, 1.0D+00, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.866171 6 C s 97 -4.236567 4 C s
324 -4.140236 13 O s 169 3.938794 7 C s
171 -3.932378 7 C py 198 -3.951592 8 C s
353 3.893025 14 N s 68 3.730299 3 C s
140 3.730003 6 C s 166 -3.449927 7 C px
Vector 209 Occ=0.000000D+00 E= 1.018824D+00
MO Center= -4.0D-01, 2.4D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.394307 7 C s 237 -7.739468 10 N s
169 7.618927 7 C s 72 -5.597003 3 C s
140 4.462481 6 C s 233 -3.834806 10 N s
97 3.648305 4 C s 136 -3.389361 6 C s
44 2.920410 2 C px 101 -2.890774 4 C s
Vector 210 Occ=0.000000D+00 E= 1.029679D+00
MO Center= 2.7D+00, 1.2D+00, 1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.146851 18 C s 169 -2.533162 7 C s
446 -2.413976 18 C s 102 -1.913860 4 C px
74 1.856612 3 C py 140 -1.752310 6 C s
233 -1.713058 10 N s 39 1.659413 2 C s
198 1.607057 8 C s 72 -1.585276 3 C s
Vector 211 Occ=0.000000D+00 E= 1.032819D+00
MO Center= -6.6D-01, -6.7D-02, -6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.676289 7 C s 68 -5.147335 3 C s
101 -4.869399 4 C s 39 4.795228 2 C s
198 4.715998 8 C s 233 -4.426819 10 N s
171 4.185931 7 C py 141 3.625701 6 C px
43 2.941290 2 C s 72 -2.837343 3 C s
Vector 212 Occ=0.000000D+00 E= 1.040890D+00
MO Center= 1.9D-01, -5.1D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.215948 7 C s 194 -7.245013 8 C s
446 -6.249204 18 C s 136 -5.590262 6 C s
237 -5.261428 10 N s 97 4.616590 4 C s
169 4.527806 7 C s 39 4.479098 2 C s
233 -4.405062 10 N s 69 3.992773 3 C px
Vector 213 Occ=0.000000D+00 E= 1.048568D+00
MO Center= 3.1D+00, 1.9D+00, 2.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.144175 8 C s 421 2.895357 17 O s
171 2.879485 7 C py 378 2.562656 15 O s
101 -2.533743 4 C s 140 -2.341140 6 C s
68 -2.109982 3 C s 450 2.119509 18 C s
200 2.054334 8 C py 43 1.888029 2 C s
Vector 214 Occ=0.000000D+00 E= 1.054315D+00
MO Center= 2.4D+00, 1.5D+00, 2.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.313650 8 C s 171 3.097997 7 C py
266 -2.951763 11 O s 172 -2.668651 7 C pz
165 2.649441 7 C s 140 -2.560528 6 C s
73 -2.494708 3 C px 237 2.395056 10 N s
170 2.350682 7 C px 68 -2.309044 3 C s
Vector 215 Occ=0.000000D+00 E= 1.059659D+00
MO Center= -1.2D+00, 2.7D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.249702 6 C s 171 6.679646 7 C py
198 6.616770 8 C s 170 4.511675 7 C px
266 -4.451154 11 O s 39 -3.988930 2 C s
97 -3.452717 4 C s 43 3.418299 2 C s
101 -3.408823 4 C s 324 -3.413311 13 O s
Vector 216 Occ=0.000000D+00 E= 1.065700D+00
MO Center= -9.7D-01, -3.6D-01, -9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.876738 3 C s 39 8.997060 2 C s
198 8.309289 8 C s 44 6.083172 2 C px
450 5.535927 18 C s 101 -4.594051 4 C s
69 4.481450 3 C px 74 4.426953 3 C py
194 -3.841243 8 C s 75 -3.765072 3 C pz
Vector 217 Occ=0.000000D+00 E= 1.072855D+00
MO Center= -2.2D-01, -5.9D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.606666 8 C s 72 -9.089180 3 C s
450 8.177550 18 C s 233 7.030265 10 N s
165 -6.845428 7 C s 194 6.426837 8 C s
140 -6.297544 6 C s 295 -6.056099 12 O s
101 -6.000412 4 C s 171 5.625890 7 C py
Vector 218 Occ=0.000000D+00 E= 1.080456D+00
MO Center= -7.8D-01, -6.3D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.678546 8 C s 450 18.434664 18 C s
169 -16.921301 7 C s 140 -13.834301 6 C s
72 -9.820145 3 C s 237 8.876018 10 N s
136 -7.563819 6 C s 74 7.252141 3 C py
68 -6.496136 3 C s 194 6.391916 8 C s
Vector 219 Occ=0.000000D+00 E= 1.087561D+00
MO Center= -1.0D+00, 1.2D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.359058 8 C s 72 -6.172735 3 C s
266 6.001735 11 O s 450 4.500427 18 C s
136 -4.454454 6 C s 101 -4.275055 4 C s
237 -4.181582 10 N s 171 4.133898 7 C py
320 3.774710 13 O s 166 3.613164 7 C px
Vector 220 Occ=0.000000D+00 E= 1.088419D+00
MO Center= -7.8D-02, 4.0D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 5.881588 12 O s 421 -5.505010 17 O s
194 -5.067985 8 C s 97 -4.769219 4 C s
136 4.785937 6 C s 169 3.483186 7 C s
417 3.459138 17 O s 14 -3.066000 1 O s
167 -3.049670 7 C py 237 -3.058941 10 N s
Vector 221 Occ=0.000000D+00 E= 1.096320D+00
MO Center= 2.7D+00, 1.7D+00, 2.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.131144 8 C s 194 4.471212 8 C s
136 -3.485624 6 C s 72 -3.393971 3 C s
450 3.258926 18 C s 421 -3.130785 17 O s
140 -2.546589 6 C s 165 -2.445385 7 C s
417 2.431562 17 O s 101 -2.284259 4 C s
Vector 222 Occ=0.000000D+00 E= 1.100801D+00
MO Center= -5.6D-01, -4.3D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.175947 10 N s 171 10.197513 7 C py
194 9.146888 8 C s 68 8.370736 3 C s
101 -7.208792 4 C s 165 -7.175052 7 C s
141 7.089443 6 C px 102 6.289642 4 C px
266 -6.034732 11 O s 198 5.343841 8 C s
Vector 223 Occ=0.000000D+00 E= 1.105873D+00
MO Center= -3.3D-01, 8.2D-03, -4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.530401 6 C s 237 -13.275710 10 N s
97 -13.187047 4 C s 68 12.321038 3 C s
166 -6.782772 7 C px 233 -6.692464 10 N s
169 6.481712 7 C s 39 -5.617718 2 C s
69 -5.068613 3 C px 138 -5.027880 6 C py
Vector 224 Occ=0.000000D+00 E= 1.113787D+00
MO Center= -1.2D+00, -8.4D-01, 8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.137461 8 C s 237 8.017287 10 N s
266 -6.807428 11 O s 68 5.997175 3 C s
101 -5.234132 4 C s 140 -5.017158 6 C s
171 4.533191 7 C py 450 4.366089 18 C s
72 -4.300602 3 C s 141 3.581003 6 C px
Vector 225 Occ=0.000000D+00 E= 1.117389D+00
MO Center= 2.6D-01, 5.6D-01, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.638350 8 C s 169 -10.124295 7 C s
140 -9.791715 6 C s 450 9.492155 18 C s
237 7.781494 10 N s 171 7.589453 7 C py
295 -6.320008 12 O s 324 6.026557 13 O s
72 -5.857372 3 C s 421 -5.163784 17 O s
Vector 226 Occ=0.000000D+00 E= 1.124832D+00
MO Center= 3.0D-02, 4.1D-01, -8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.427771 8 C s 450 13.266183 18 C s
72 -12.102246 3 C s 237 9.424893 10 N s
140 -9.217935 6 C s 169 -7.896495 7 C s
39 7.840918 2 C s 136 -7.519290 6 C s
233 6.455597 10 N s 101 -6.009287 4 C s
Vector 227 Occ=0.000000D+00 E= 1.129104D+00
MO Center= -8.1D-01, -7.4D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.809740 8 C s 169 8.086265 7 C s
97 -7.817960 4 C s 171 -6.174382 7 C py
44 5.519410 2 C px 140 5.245928 6 C s
68 4.635301 3 C s 70 4.297783 3 C py
40 4.014360 2 C px 266 -4.016256 11 O s
Vector 228 Occ=0.000000D+00 E= 1.141664D+00
MO Center= 1.4D+00, 6.5D-01, 7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.145731 2 C s 68 -7.034996 3 C s
194 -7.058725 8 C s 353 6.894707 14 N s
171 -6.744510 7 C py 382 -6.667069 15 O s
237 -6.326890 10 N s 378 5.411405 15 O s
136 -5.096477 6 C s 233 4.892865 10 N s
Vector 229 Occ=0.000000D+00 E= 1.144588D+00
MO Center= 8.1D-03, -3.7D-01, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.482137 6 C s 72 7.050657 3 C s
194 -6.767676 8 C s 450 -6.644656 18 C s
382 -5.750177 15 O s 74 -5.049945 3 C py
266 -4.919669 11 O s 68 4.812534 3 C s
170 4.719865 7 C px 171 4.663510 7 C py
Vector 230 Occ=0.000000D+00 E= 1.152997D+00
MO Center= -2.0D-01, -2.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.391288 8 C s 39 -7.249820 2 C s
239 -4.854036 10 N py 295 -4.740215 12 O s
171 4.595949 7 C py 382 -4.570237 15 O s
266 4.449162 11 O s 69 -4.404171 3 C px
233 -4.415179 10 N s 169 4.168603 7 C s
Vector 231 Occ=0.000000D+00 E= 1.154924D+00
MO Center= -1.2D+00, -6.9D-01, -8.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.926194 7 C s 171 8.280767 7 C py
194 -5.734153 8 C s 44 -5.527631 2 C px
68 5.541592 3 C s 141 4.826226 6 C px
69 -4.647967 3 C px 201 -4.446309 8 C pz
266 3.951862 11 O s 324 3.956956 13 O s
Vector 232 Occ=0.000000D+00 E= 1.159694D+00
MO Center= -4.9D-01, -5.7D-01, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.795479 8 C s 165 9.736143 7 C s
72 9.483979 3 C s 450 -8.151995 18 C s
198 -7.467418 8 C s 136 -7.322666 6 C s
97 7.034755 4 C s 237 6.714078 10 N s
446 -5.989648 18 C s 44 -5.779063 2 C px
Vector 233 Occ=0.000000D+00 E= 1.172089D+00
MO Center= -1.2D-01, -5.5D-01, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.085990 2 C s 237 6.325468 10 N s
194 -5.990664 8 C s 97 -5.675886 4 C s
10 4.685923 1 O s 42 -4.597776 2 C pz
35 -4.112089 2 C s 41 4.100402 2 C py
266 -3.977134 11 O s 382 3.182862 15 O s
Vector 234 Occ=0.000000D+00 E= 1.178830D+00
MO Center= -6.1D-01, -1.7D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.510190 7 C s 140 10.792529 6 C s
237 -10.474736 10 N s 39 9.938778 2 C s
198 -9.732730 8 C s 194 -9.187417 8 C s
171 -9.021834 7 C py 295 8.352677 12 O s
68 -7.511147 3 C s 450 -6.219873 18 C s
Vector 235 Occ=0.000000D+00 E= 1.186246D+00
MO Center= -2.3D-01, -1.1D+00, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 7.472233 10 N s 266 -6.875186 11 O s
39 -5.529337 2 C s 68 4.178516 3 C s
353 3.310851 14 N s 446 2.972178 18 C s
382 -2.748439 15 O s 239 2.261330 10 N py
44 2.225933 2 C px 10 2.185401 1 O s
Vector 236 Occ=0.000000D+00 E= 1.186768D+00
MO Center= -3.4D-01, -1.1D+00, -3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.478417 3 C s 44 15.106370 2 C px
198 10.944847 8 C s 136 10.138211 6 C s
237 -10.118304 10 N s 97 -7.334405 4 C s
75 -6.824490 3 C pz 169 6.856171 7 C s
446 6.716775 18 C s 450 6.365444 18 C s
Vector 237 Occ=0.000000D+00 E= 1.211952D+00
MO Center= -1.0D+00, -5.7D-01, -8.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.199549 2 C s 136 -10.680299 6 C s
171 -10.616344 7 C py 97 10.178206 4 C s
198 -8.471448 8 C s 194 -7.765861 8 C s
295 7.703741 12 O s 140 7.243440 6 C s
320 6.766176 13 O s 165 6.336936 7 C s
Vector 238 Occ=0.000000D+00 E= 1.217081D+00
MO Center= 4.4D-01, -8.4D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -5.794239 11 O s 97 5.622779 4 C s
171 -4.512445 7 C py 237 4.485290 10 N s
169 4.180213 7 C s 44 3.641722 2 C px
450 -3.320517 18 C s 239 3.217743 10 N py
446 3.216484 18 C s 93 -3.100337 4 C s
Vector 239 Occ=0.000000D+00 E= 1.226021D+00
MO Center= -2.8D-01, -7.3D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.638356 3 C s 68 9.133438 3 C s
198 9.144687 8 C s 44 9.022014 2 C px
237 8.869356 10 N s 450 8.484799 18 C s
165 -6.336316 7 C s 97 -5.847891 4 C s
39 -5.188284 2 C s 75 -4.914959 3 C pz
Vector 240 Occ=0.000000D+00 E= 1.233589D+00
MO Center= -3.2D-02, -4.9D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.341606 7 C s 194 -9.362259 8 C s
39 9.156228 2 C s 72 8.544595 3 C s
266 -8.092724 11 O s 237 7.588544 10 N s
198 -6.828276 8 C s 136 -4.780016 6 C s
68 -4.649065 3 C s 101 4.363933 4 C s
Vector 241 Occ=0.000000D+00 E= 1.239214D+00
MO Center= 1.7D+00, 5.2D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.688171 2 C s 68 -7.723079 3 C s
237 7.499292 10 N s 72 6.926411 3 C s
44 -5.516581 2 C px 171 4.769399 7 C py
266 -4.383915 11 O s 194 -4.194492 8 C s
417 4.120872 17 O s 169 -3.971170 7 C s
Vector 242 Occ=0.000000D+00 E= 1.246927D+00
MO Center= 4.8D-01, -3.3D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.894338 6 C s 97 -5.775469 4 C s
44 -5.307562 2 C px 72 5.204048 3 C s
446 -4.394731 18 C s 69 4.081200 3 C px
40 3.752548 2 C px 169 -3.710049 7 C s
353 -3.623150 14 N s 70 3.526152 3 C py
Vector 243 Occ=0.000000D+00 E= 1.251023D+00
MO Center= -1.5D+00, -6.6D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 12.776704 7 C py 295 -12.644612 12 O s
239 -12.383950 10 N py 198 10.281830 8 C s
266 9.401553 11 O s 39 7.489520 2 C s
136 -6.809352 6 C s 291 6.426804 12 O s
101 -6.373174 4 C s 72 -5.478044 3 C s
Vector 244 Occ=0.000000D+00 E= 1.265838D+00
MO Center= -7.3D-01, -7.3D-01, -8.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.685519 6 C s 167 -4.672857 7 C py
70 4.252487 3 C py 39 3.578377 2 C s
169 -3.341447 7 C s 239 3.231512 10 N py
71 -3.123569 3 C pz 197 3.110837 8 C pz
44 -3.003155 2 C px 41 2.713589 2 C py
Vector 245 Occ=0.000000D+00 E= 1.273193D+00
MO Center= -9.9D-01, -3.8D-01, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 14.409120 10 N s 97 10.609202 4 C s
165 -9.898775 7 C s 68 -9.589782 3 C s
266 -9.544523 11 O s 136 9.116829 6 C s
262 8.488169 11 O s 198 6.925653 8 C s
70 -5.879020 3 C py 140 -5.870108 6 C s
Vector 246 Occ=0.000000D+00 E= 1.275229D+00
MO Center= -6.4D-01, -6.0D-01, -1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.890686 10 N s 165 9.768132 7 C s
266 -7.757966 11 O s 136 -4.937364 6 C s
450 -4.891214 18 C s 68 4.825862 3 C s
102 4.414825 4 C px 446 -4.365421 18 C s
39 -4.340728 2 C s 172 -4.207594 7 C pz
Vector 247 Occ=0.000000D+00 E= 1.284399D+00
MO Center= -8.2D-01, -3.2D-01, -1.4D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 8.656306 10 N s 194 8.604669 8 C s
165 -7.259454 7 C s 137 5.977688 6 C px
136 -5.828160 6 C s 167 5.641878 7 C py
10 -5.284230 1 O s 169 4.810050 7 C s
266 -4.466614 11 O s 295 -3.571250 12 O s
Vector 248 Occ=0.000000D+00 E= 1.302595D+00
MO Center= -6.5D-01, -6.2D-01, -8.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.129229 4 C s 136 -16.206448 6 C s
39 -6.524655 2 C s 233 5.674261 10 N s
10 5.089168 1 O s 71 5.082388 3 C pz
98 -4.785693 4 C px 237 -4.587395 10 N s
166 4.176296 7 C px 93 -4.149683 4 C s
Vector 249 Occ=0.000000D+00 E= 1.310489D+00
MO Center= -6.0D-01, -6.2D-01, -9.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -14.510934 7 C s 136 13.792776 6 C s
194 9.506555 8 C s 39 -6.125851 2 C s
68 -6.142273 3 C s 70 -6.056465 3 C py
262 -6.039157 11 O s 100 5.143758 4 C pz
171 4.759531 7 C py 99 -4.560195 4 C py
Vector 250 Occ=0.000000D+00 E= 1.318802D+00
MO Center= -4.8D-01, -4.1D-01, -1.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.857593 7 C s 450 -10.088677 18 C s
237 -9.468244 10 N s 140 8.977456 6 C s
166 -7.733974 7 C px 198 -6.761445 8 C s
266 6.007460 11 O s 101 -5.905932 4 C s
233 -5.713278 10 N s 446 -5.280807 18 C s
Vector 251 Occ=0.000000D+00 E= 1.325386D+00
MO Center= -6.7D-01, -8.6D-01, -6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -10.361651 7 C s 39 10.155306 2 C s
97 -9.813322 4 C s 136 7.347095 6 C s
70 5.657898 3 C py 233 4.837532 10 N s
41 4.811425 2 C py 194 -4.831708 8 C s
295 -4.512089 12 O s 42 -4.034126 2 C pz
Vector 252 Occ=0.000000D+00 E= 1.339310D+00
MO Center= 1.6D+00, 6.7D-01, 9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.204012 4 C s 136 -12.656530 6 C s
194 -6.606638 8 C s 165 5.349025 7 C s
138 4.896867 6 C py 68 -4.500823 3 C s
40 -4.012982 2 C px 198 3.938296 8 C s
349 3.852916 14 N s 70 -3.802994 3 C py
Vector 253 Occ=0.000000D+00 E= 1.343668D+00
MO Center= 1.7D+00, 6.6D-01, 9.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.286459 4 C s 136 -14.053141 6 C s
165 9.797566 7 C s 194 -8.890689 8 C s
101 -5.216217 4 C s 171 5.097577 7 C py
198 4.427786 8 C s 70 -4.398588 3 C py
72 -4.179778 3 C s 40 -4.101989 2 C px
Vector 254 Occ=0.000000D+00 E= 1.352537D+00
MO Center= -4.8D-01, -5.2D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -5.371003 7 C py 39 5.181795 2 C s
198 -4.720274 8 C s 194 4.646454 8 C s
101 4.561868 4 C s 169 -4.358083 7 C s
291 -4.035203 12 O s 141 -3.974081 6 C px
136 -3.678767 6 C s 68 3.567517 3 C s
Vector 255 Occ=0.000000D+00 E= 1.372523D+00
MO Center= -2.3D-01, -7.5D-01, -7.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 -8.030739 10 N s 165 7.862315 7 C s
194 -7.812823 8 C s 72 -6.538157 3 C s
198 6.200884 8 C s 10 6.152400 1 O s
136 -6.058222 6 C s 68 -5.904234 3 C s
233 -5.368091 10 N s 101 -4.631081 4 C s
Vector 256 Occ=0.000000D+00 E= 1.378612D+00
MO Center= -2.3D-01, -1.1D+00, -6.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.420178 3 C s 237 9.022199 10 N s
165 8.909767 7 C s 169 -8.380418 7 C s
44 -7.117818 2 C px 39 -7.061559 2 C s
171 7.049220 7 C py 233 -6.770334 10 N s
201 -5.660990 8 C pz 97 5.352254 4 C s
Vector 257 Occ=0.000000D+00 E= 1.381605D+00
MO Center= -5.5D-01, -5.6D-01, -9.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.458555 6 C s 68 -8.785509 3 C s
165 7.511611 7 C s 171 5.838954 7 C py
194 5.818368 8 C s 169 -4.984776 7 C s
167 -4.639612 7 C py 198 4.556917 8 C s
190 -4.162536 8 C s 140 -4.111954 6 C s
Vector 258 Occ=0.000000D+00 E= 1.388873D+00
MO Center= -1.5D+00, -9.6D-02, -1.4D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 17.255185 8 C s 165 -13.150824 7 C s
169 9.585856 7 C s 136 9.026102 6 C s
196 5.500142 8 C py 266 5.222969 11 O s
68 4.736226 3 C s 237 -4.617638 10 N s
262 -4.571839 11 O s 72 -4.451242 3 C s
Vector 259 Occ=0.000000D+00 E= 1.408110D+00
MO Center= -8.5D-01, -5.3D-01, -1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 12.620474 7 C s 237 -11.647333 10 N s
171 -7.297272 7 C py 136 -5.905331 6 C s
141 -5.834133 6 C px 262 -5.372323 11 O s
172 5.259249 7 C pz 69 5.159168 3 C px
140 4.709207 6 C s 194 -4.675785 8 C s
Vector 260 Occ=0.000000D+00 E= 1.417539D+00
MO Center= -6.0D-01, 7.2D-03, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.468469 6 C s 39 -6.585931 2 C s
68 6.132010 3 C s 237 -5.657706 10 N s
165 -3.881454 7 C s 44 -3.757623 2 C px
70 -3.418927 3 C py 167 -3.234977 7 C py
166 -2.785240 7 C px 71 2.705694 3 C pz
Vector 261 Occ=0.000000D+00 E= 1.429491D+00
MO Center= -3.3D-01, -6.5D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 20.034744 8 C s 39 -14.354675 2 C s
68 13.513210 3 C s 97 -7.428542 4 C s
190 -4.927906 8 C s 233 -4.428561 10 N s
136 4.306658 6 C s 98 4.222502 4 C px
42 3.915630 2 C pz 171 3.934197 7 C py
Vector 262 Occ=0.000000D+00 E= 1.435580D+00
MO Center= 3.5D+00, 1.6D+00, 2.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.959827 8 C s 349 -3.567828 14 N s
237 2.815433 10 N s 400 2.728915 16 H s
39 -2.424731 2 C s 68 2.324051 3 C s
421 -1.639862 17 O s 382 -1.551659 15 O s
190 -1.534221 8 C s 417 1.529064 17 O s
Vector 263 Occ=0.000000D+00 E= 1.452125D+00
MO Center= -1.3D-01, -7.3D-01, -7.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.377744 7 C s 97 -14.525493 4 C s
68 13.770303 3 C s 194 -13.767853 8 C s
233 -8.908808 10 N s 291 6.774285 12 O s
136 4.848148 6 C s 168 4.235471 7 C pz
39 -4.201605 2 C s 446 -4.159637 18 C s
Vector 264 Occ=0.000000D+00 E= 1.456838D+00
MO Center= 7.8D-01, -4.6D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.402785 6 C s 97 -10.084568 4 C s
165 -6.388813 7 C s 237 -5.868021 10 N s
169 4.914295 7 C s 68 4.841922 3 C s
140 3.827104 6 C s 262 -3.845101 11 O s
39 3.752664 2 C s 132 -3.404557 6 C s
Vector 265 Occ=0.000000D+00 E= 1.472187D+00
MO Center= -5.9D-01, -5.3D-01, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.056438 6 C s 237 -9.683376 10 N s
169 7.722281 7 C s 233 -6.423622 10 N s
39 -6.193864 2 C s 194 6.022529 8 C s
201 5.330831 8 C pz 171 -4.934743 7 C py
165 4.833425 7 C s 166 -4.679154 7 C px
Vector 266 Occ=0.000000D+00 E= 1.486027D+00
MO Center= 3.6D-01, -6.7D-03, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.169948 6 C s 97 -8.601252 4 C s
165 -5.417545 7 C s 237 -3.931258 10 N s
132 -3.679768 6 C s 233 3.520453 10 N s
262 -3.306042 11 O s 198 3.037365 8 C s
98 2.717923 4 C px 71 -2.376783 3 C pz
Vector 267 Occ=0.000000D+00 E= 1.488053D+00
MO Center= 1.2D+00, 1.1D+00, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.046523 6 C s 194 -8.035487 8 C s
324 -3.539902 13 O s 132 -3.132993 6 C s
165 3.143647 7 C s 237 -2.740289 10 N s
196 -2.598110 8 C py 233 2.498643 10 N s
10 -2.396572 1 O s 295 2.271464 12 O s
Vector 268 Occ=0.000000D+00 E= 1.491343D+00
MO Center= 6.6D-01, 2.3D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.879883 8 C s 68 13.901651 3 C s
97 -11.147813 4 C s 165 -6.902585 7 C s
39 -5.677475 2 C s 198 4.992207 8 C s
72 -4.553315 3 C s 69 -4.295102 3 C px
324 4.304892 13 O s 99 4.214441 4 C py
Vector 269 Occ=0.000000D+00 E= 1.496238D+00
MO Center= -1.7D-01, -4.3D-01, -1.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.018148 8 C s 165 -9.169557 7 C s
39 4.941253 2 C s 69 4.892579 3 C px
237 4.249288 10 N s 98 -4.029480 4 C px
233 4.047359 10 N s 171 3.967701 7 C py
291 -3.800211 12 O s 141 3.755787 6 C px
Vector 270 Occ=0.000000D+00 E= 1.504088D+00
MO Center= 6.2D-02, -8.3D-01, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.307060 3 C s 446 -5.000705 18 C s
97 -4.961167 4 C s 69 -4.778279 3 C px
198 4.634253 8 C s 39 -4.595317 2 C s
194 4.160843 8 C s 216 -3.473624 9 H s
99 3.310592 4 C py 450 2.774874 18 C s
Vector 271 Occ=0.000000D+00 E= 1.513075D+00
MO Center= 9.1D-02, -6.4D-01, -8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.872549 8 C s 194 10.180325 8 C s
72 -7.558507 3 C s 136 -6.764454 6 C s
446 6.213759 18 C s 40 5.821797 2 C px
101 -5.236280 4 C s 450 5.228054 18 C s
70 5.104691 3 C py 140 -4.336741 6 C s
Vector 272 Occ=0.000000D+00 E= 1.521124D+00
MO Center= 2.8D-01, -4.5D-01, -7.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 13.592489 7 C s 198 -10.093498 8 C s
136 -9.855237 6 C s 446 -9.481821 18 C s
72 7.957882 3 C s 233 -6.048742 10 N s
39 -5.585933 2 C s 101 5.435500 4 C s
320 5.135612 13 O s 139 -4.683399 6 C pz
Vector 273 Occ=0.000000D+00 E= 1.535934D+00
MO Center= 5.6D-01, -1.0D+00, -5.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 10.077060 10 N s 72 8.505293 3 C s
136 6.083874 6 C s 169 -4.754272 7 C s
44 -4.408240 2 C px 75 3.672264 3 C pz
165 -3.599043 7 C s 40 -3.459481 2 C px
70 -3.380024 3 C py 97 3.312325 4 C s
Vector 274 Occ=0.000000D+00 E= 1.543932D+00
MO Center= -7.2D-01, -7.0D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 20.215606 6 C s 165 -15.987721 7 C s
97 -12.475781 4 C s 139 8.665633 6 C pz
233 6.152939 10 N s 132 -5.601635 6 C s
446 -5.445385 18 C s 168 -5.236393 7 C pz
98 5.181375 4 C px 155 -4.630711 6 C dzz
Vector 275 Occ=0.000000D+00 E= 1.559932D+00
MO Center= -7.0D-01, -5.1D-01, -1.3D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.066531 3 C s 39 -6.721109 2 C s
446 -5.941918 18 C s 450 -4.980456 18 C s
165 -4.860773 7 C s 198 -4.160983 8 C s
169 3.846457 7 C s 97 -3.742433 4 C s
468 -3.740317 19 H s 143 -3.409134 6 C pz
Vector 276 Occ=0.000000D+00 E= 1.570349D+00
MO Center= -2.2D-01, -8.2D-01, -6.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.326468 2 C s 97 8.059689 4 C s
194 -7.357615 8 C s 165 5.634896 7 C s
40 -4.741569 2 C px 136 -4.467016 6 C s
68 -4.147087 3 C s 197 -4.093829 8 C pz
72 3.421658 3 C s 291 3.407945 12 O s
Vector 277 Occ=0.000000D+00 E= 1.575323D+00
MO Center= -1.1D+00, -6.0D-01, -6.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 13.230410 7 C s 136 -12.264031 6 C s
97 11.794227 4 C s 68 -9.376475 3 C s
194 -9.223127 8 C s 198 -9.232447 8 C s
169 8.750681 7 C s 140 8.569518 6 C s
237 -7.833233 10 N s 450 -7.030195 18 C s
Vector 278 Occ=0.000000D+00 E= 1.604512D+00
MO Center= -2.4D-01, -1.1D+00, -5.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.143392 8 C s 68 7.546753 3 C s
97 -6.367423 4 C s 70 4.515441 3 C py
136 -4.398593 6 C s 39 -4.019901 2 C s
171 3.724883 7 C py 450 -3.693237 18 C s
71 -3.640493 3 C pz 10 -3.614513 1 O s
Vector 279 Occ=0.000000D+00 E= 1.627362D+00
MO Center= -5.1D-01, -5.9D-01, -8.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.086048 3 C s 39 -8.508164 2 C s
97 -8.361003 4 C s 233 -6.104726 10 N s
69 -5.632596 3 C px 165 5.559897 7 C s
194 -5.048831 8 C s 41 -4.948086 2 C py
450 4.208480 18 C s 72 -4.097297 3 C s
Vector 280 Occ=0.000000D+00 E= 1.629355D+00
MO Center= -6.7D-01, -1.2D+00, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.588437 4 C s 68 -10.853624 3 C s
39 7.139559 2 C s 71 5.503268 3 C pz
70 -4.844848 3 C py 69 4.325992 3 C px
10 4.212279 1 O s 99 -4.195052 4 C py
136 -4.001796 6 C s 42 -3.824755 2 C pz
Vector 281 Occ=0.000000D+00 E= 1.650103D+00
MO Center= 3.4D+00, 2.3D+00, 2.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 7.702342 14 N s 417 -3.146314 17 O s
352 2.396523 14 N pz 450 2.232709 18 C s
366 -1.665569 14 N dyy 345 -1.651669 14 N s
198 1.490071 8 C s 367 1.361886 14 N dyz
169 -1.340965 7 C s 421 -1.326228 17 O s
Vector 282 Occ=0.000000D+00 E= 1.666119D+00
MO Center= -7.4D-01, -7.1D-01, -7.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.382813 6 C s 450 -8.461431 18 C s
233 -8.241386 10 N s 169 6.915386 7 C s
167 -6.210582 7 C py 69 5.889245 3 C px
40 5.766481 2 C px 198 -5.684161 8 C s
166 -5.441632 7 C px 70 4.891328 3 C py
Vector 283 Occ=0.000000D+00 E= 1.682705D+00
MO Center= -4.2D-01, -9.1D-01, -7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 28.555057 8 C s 165 -13.315853 7 C s
68 10.600484 3 C s 39 -9.591137 2 C s
97 -9.161510 4 C s 190 -8.362951 8 C s
40 7.413084 2 C px 136 5.998722 6 C s
211 -5.908435 8 C dyy 446 -5.820972 18 C s
Vector 284 Occ=0.000000D+00 E= 1.685258D+00
MO Center= 1.2D-01, -8.2D-01, -6.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.250861 7 C s 136 -8.112551 6 C s
450 7.279385 18 C s 68 6.035754 3 C s
442 6.037558 18 C s 446 -5.436086 18 C s
194 -5.145235 8 C s 169 -4.507300 7 C s
463 4.255007 18 C dyy 132 4.162965 6 C s
Vector 285 Occ=0.000000D+00 E= 1.691826D+00
MO Center= -1.1D+00, -2.1D-01, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.121519 6 C s 132 -5.804718 6 C s
155 -4.371839 6 C dzz 150 -4.094311 6 C dxx
153 -3.929818 6 C dyy 233 -3.901225 10 N s
70 -3.676003 3 C py 102 -3.434691 4 C px
324 -3.426372 13 O s 179 3.324321 7 C dxx
Vector 286 Occ=0.000000D+00 E= 1.716894D+00
MO Center= -1.3D+00, -4.4D-01, -9.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 23.889325 6 C s 165 -17.141967 7 C s
194 6.840172 8 C s 10 5.344863 1 O s
42 -4.427885 2 C pz 97 -4.281583 4 C s
132 -4.300557 6 C s 262 -4.078213 11 O s
161 3.908750 7 C s 169 3.885160 7 C s
Vector 287 Occ=0.000000D+00 E= 1.719631D+00
MO Center= 4.2D+00, 1.6D+00, 2.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.304532 6 C s 165 -4.168749 7 C s
68 -1.471639 3 C s 169 1.474608 7 C s
396 1.389754 15 O dyz 10 1.243133 1 O s
132 -1.236373 6 C s 446 1.203212 18 C s
161 1.139891 7 C s 42 -1.104306 2 C pz
Vector 288 Occ=0.000000D+00 E= 1.753287D+00
MO Center= -8.4D-01, -6.5D-01, -7.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.731666 6 C s 169 7.426926 7 C s
68 5.787634 3 C s 237 -5.283935 10 N s
446 -4.957740 18 C s 140 4.705764 6 C s
39 -4.596029 2 C s 450 -4.227880 18 C s
194 3.531827 8 C s 171 -3.200274 7 C py
Vector 289 Occ=0.000000D+00 E= 1.782791D+00
MO Center= -8.1D-01, -4.0D-01, -1.0D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.367495 8 C s 165 -7.789424 7 C s
97 -4.399066 4 C s 167 4.120011 7 C py
295 -3.395986 12 O s 168 -2.922296 7 C pz
237 2.935990 10 N s 118 2.823616 5 H s
320 -2.818398 13 O s 235 -2.783953 10 N py
Vector 290 Occ=0.000000D+00 E= 1.792359D+00
MO Center= -5.8D-01, -6.1D-01, -4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.937443 8 C s 68 -4.901228 3 C s
237 -4.118709 10 N s 39 -3.940435 2 C s
446 3.408641 18 C s 101 3.266765 4 C s
171 -3.066146 7 C py 102 -2.549962 4 C px
141 -2.534855 6 C px 291 -2.468137 12 O s
Vector 291 Occ=0.000000D+00 E= 1.798069D+00
MO Center= 3.4D+00, 2.0D+00, 2.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.608817 8 C s 378 2.470050 15 O s
446 1.869339 18 C s 352 1.781683 14 N pz
353 1.701288 14 N s 68 -1.589818 3 C s
350 -1.419779 14 N px 421 -1.424554 17 O s
351 1.323530 14 N py 442 -1.163956 18 C s
Vector 292 Occ=0.000000D+00 E= 1.838534D+00
MO Center= -1.7D+00, -8.7D-01, -6.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.101743 8 C s 136 -7.552581 6 C s
233 -4.680945 10 N s 165 4.473130 7 C s
167 4.144502 7 C py 234 -3.380163 10 N px
295 -3.260580 12 O s 450 2.454318 18 C s
68 -2.407908 3 C s 198 2.287286 8 C s
Vector 293 Occ=0.000000D+00 E= 1.868628D+00
MO Center= -1.2D+00, -7.6D-01, -6.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 9.056954 10 N s 165 -6.535852 7 C s
237 4.999721 10 N s 450 -3.708115 18 C s
234 3.369471 10 N px 72 2.897451 3 C s
166 2.744385 7 C px 198 -2.560092 8 C s
39 2.372765 2 C s 209 2.379337 8 C dxy
Vector 294 Occ=0.000000D+00 E= 1.904939D+00
MO Center= -1.1D+00, -1.6D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.167752 6 C s 97 -14.973626 4 C s
68 14.195298 3 C s 194 12.505714 8 C s
233 -11.346327 10 N s 39 -11.053382 2 C s
42 5.497524 2 C pz 69 -5.121113 3 C px
166 -5.064542 7 C px 98 4.932000 4 C px
Vector 295 Occ=0.000000D+00 E= 1.917079D+00
MO Center= 3.5D+00, 2.2D+00, 2.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.504438 3 C s 97 -2.308857 4 C s
233 -1.907867 10 N s 194 1.817860 8 C s
136 1.805035 6 C s 39 -1.615160 2 C s
378 -1.560207 15 O s 352 -1.302338 14 N pz
368 -1.172710 14 N dzz 363 1.114881 14 N dxx
Vector 296 Occ=0.000000D+00 E= 1.940424D+00
MO Center= -6.4D-01, 1.8D-01, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.188085 6 C s 194 5.867842 8 C s
39 -5.234976 2 C s 165 -3.673117 7 C s
446 -3.564630 18 C s 132 -2.725374 6 C s
35 2.599555 2 C s 442 2.547889 18 C s
190 -2.403300 8 C s 111 2.389273 4 C dxx
Vector 297 Occ=0.000000D+00 E= 1.947472D+00
MO Center= 4.0D+00, 1.9D+00, 2.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.942631 14 N dxy 393 0.851772 15 O dxy
395 -0.821801 15 O dyy 366 -0.802924 14 N dyy
169 0.798014 7 C s 72 -0.717892 3 C s
351 0.709565 14 N py 380 -0.707993 15 O py
392 0.678978 15 O dxx 394 -0.646831 15 O dxz
Vector 298 Occ=0.000000D+00 E= 1.954828D+00
MO Center= -8.1D-01, -1.2D+00, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.325511 8 C s 190 -4.249729 8 C s
39 -3.911512 2 C s 211 -3.138230 8 C dyy
136 3.113825 6 C s 233 3.029596 10 N s
10 -2.660830 1 O s 165 -2.647240 7 C s
68 2.582939 3 C s 93 2.455779 4 C s
Vector 299 Occ=0.000000D+00 E= 1.982113D+00
MO Center= -6.5D-01, -2.7D-01, -1.1D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.174108 10 N s 165 -4.594620 7 C s
70 -3.643554 3 C py 446 -3.595460 18 C s
237 -3.434221 10 N s 83 -3.221966 3 C dxy
169 3.094589 7 C s 194 2.973830 8 C s
71 2.621112 3 C pz 167 2.589045 7 C py
Vector 300 Occ=0.000000D+00 E= 2.014180D+00
MO Center= -1.3D+00, -2.8D-01, -9.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.162887 10 N s 446 4.932073 18 C s
237 -4.755708 10 N s 165 -4.417809 7 C s
69 -3.453158 3 C px 291 -3.233849 12 O s
169 3.045082 7 C s 39 2.882853 2 C s
82 2.869365 3 C dxx 64 2.810253 3 C s
Vector 301 Occ=0.000000D+00 E= 2.038393D+00
MO Center= -1.9D+00, -4.9D-01, -8.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 3.892175 10 N s 169 3.570885 7 C s
165 -2.657316 7 C s 136 -2.567066 6 C s
237 -2.570296 10 N s 118 2.429135 5 H s
93 -1.908155 4 C s 291 -1.888984 12 O s
166 1.792526 7 C px 101 -1.712807 4 C s
Vector 302 Occ=0.000000D+00 E= 2.055335D+00
MO Center= 1.2D+00, 8.8D-01, 9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.374283 6 C s 349 -7.063647 14 N s
233 -6.853360 10 N s 194 6.438474 8 C s
97 -5.329068 4 C s 165 -4.570566 7 C s
166 -3.948815 7 C px 68 3.402799 3 C s
39 -3.006095 2 C s 237 2.781120 10 N s
Vector 303 Occ=0.000000D+00 E= 2.061815D+00
MO Center= 1.0D+00, 8.6D-01, 7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.573152 6 C s 233 -8.589423 10 N s
194 7.487700 8 C s 97 -6.756826 4 C s
349 6.681191 14 N s 39 -4.327221 2 C s
165 -4.248252 7 C s 166 -4.257160 7 C px
68 3.877731 3 C s 132 -3.335967 6 C s
Vector 304 Occ=0.000000D+00 E= 2.092303D+00
MO Center= -1.6D+00, -5.0D-01, -9.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.445812 10 N s 194 3.598570 8 C s
165 -3.269559 7 C s 291 3.240782 12 O s
320 -3.243431 13 O s 233 -3.109337 10 N s
171 2.914066 7 C py 172 -2.619152 7 C pz
39 -2.526685 2 C s 118 2.285708 5 H s
Vector 305 Occ=0.000000D+00 E= 2.100479D+00
MO Center= 3.3D+00, 2.2D+00, 2.9D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 3.742287 14 N s 233 -2.358168 10 N s
194 2.083400 8 C s 136 1.896564 6 C s
378 -1.679952 15 O s 366 -1.535815 14 N dyy
367 -1.521281 14 N dyz 435 -1.411334 17 O dyz
39 -1.171748 2 C s 351 -1.059361 14 N py
Vector 306 Occ=0.000000D+00 E= 2.111244D+00
MO Center= -1.3D+00, 2.4D-01, -1.1D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.559403 10 N s 194 -7.728526 8 C s
39 3.688266 2 C s 320 -2.753651 13 O s
229 -2.681031 10 N s 190 2.656664 8 C s
171 -2.614537 7 C py 166 2.500338 7 C px
169 2.159336 7 C s 68 -2.079180 3 C s
Vector 307 Occ=0.000000D+00 E= 2.175915D+00
MO Center= -4.0D-01, -7.3D-01, 7.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.015041 8 C s 320 -3.202375 13 O s
291 -2.573448 12 O s 378 -2.111215 15 O s
198 1.771195 8 C s 233 -1.764279 10 N s
196 1.675866 8 C py 41 -1.639646 2 C py
101 -1.628685 4 C s 97 -1.504210 4 C s
Vector 308 Occ=0.000000D+00 E= 2.184314D+00
MO Center= 2.9D+00, 1.2D+00, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 4.665472 15 O s 233 -3.740308 10 N s
165 2.862330 7 C s 417 2.774763 17 O s
350 -2.420230 14 N px 379 -2.256462 15 O px
349 -2.097916 14 N s 380 1.449942 15 O py
353 1.413686 14 N s 393 -1.398125 15 O dxy
Vector 309 Occ=0.000000D+00 E= 2.186027D+00
MO Center= -1.6D+00, -4.9D-01, -5.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -9.059168 10 N s 165 8.647608 7 C s
136 -7.272577 6 C s 198 -7.257902 8 C s
450 -6.554599 18 C s 72 5.958883 3 C s
291 4.556988 12 O s 237 3.502873 10 N s
194 -3.106012 8 C s 74 -2.964996 3 C py
Vector 310 Occ=0.000000D+00 E= 2.223054D+00
MO Center= -1.3D+00, -8.7D-01, -6.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -6.122618 6 C s 97 5.707190 4 C s
198 -4.840773 8 C s 450 -4.566782 18 C s
165 4.531717 7 C s 320 4.334349 13 O s
291 4.256177 12 O s 72 4.195048 3 C s
68 -3.013376 3 C s 44 -2.716256 2 C px
Vector 311 Occ=0.000000D+00 E= 2.246829D+00
MO Center= 4.3D+00, 1.7D+00, 2.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 8.366242 15 O s 399 -7.454098 16 H s
381 4.422548 15 O pz 407 2.510732 16 H pz
400 1.740442 16 H s 405 1.742476 16 H px
382 -1.628965 15 O s 394 1.586732 15 O dxz
165 1.456706 7 C s 385 -1.406770 15 O pz
Vector 312 Occ=0.000000D+00 E= 2.265872D+00
MO Center= -2.3D+00, 1.6D-01, -9.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.475076 6 C s 165 -5.214970 7 C s
97 -3.457873 4 C s 39 2.933171 2 C s
233 2.311269 10 N s 320 -2.195028 13 O s
139 2.179679 6 C pz 154 1.886294 6 C dyz
168 -1.654004 7 C pz 378 1.518275 15 O s
Vector 313 Occ=0.000000D+00 E= 2.294196D+00
MO Center= -1.6D+00, 3.2D-01, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 6.681696 10 N s 171 5.755259 7 C py
136 5.065973 6 C s 320 4.594897 13 O s
233 -4.477745 10 N s 295 -4.113276 12 O s
140 -3.977459 6 C s 169 -3.950307 7 C s
194 3.817776 8 C s 198 3.537942 8 C s
Vector 314 Occ=0.000000D+00 E= 2.312485D+00
MO Center= -1.4D+00, -4.1D-01, -1.1D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.921923 6 C s 97 -6.478832 4 C s
237 -5.185036 10 N s 112 4.661365 4 C dxy
166 -4.353817 7 C px 233 -4.363670 10 N s
291 4.069532 12 O s 138 -3.897949 6 C py
118 -3.553558 5 H s 84 -3.287990 3 C dxz
Vector 315 Occ=0.000000D+00 E= 2.348952D+00
MO Center= -1.2D+00, 1.2D+00, -1.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.215249 7 C s 477 7.459885 20 H s
233 -6.059967 10 N s 194 -5.790075 8 C s
169 -5.645042 7 C s 320 -4.980933 13 O s
321 4.559879 13 O px 136 -3.099776 6 C s
140 -3.081381 6 C s 324 3.000919 13 O s
Vector 316 Occ=0.000000D+00 E= 2.391449D+00
MO Center= 3.6D+00, 2.3D+00, 3.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 5.075338 14 N s 417 -4.747736 17 O s
352 2.641754 14 N pz 420 2.092582 17 O pz
353 1.683310 14 N s 365 1.650984 14 N dxz
379 -1.626833 15 O px 421 -1.586939 17 O s
399 1.421224 16 H s 433 1.386181 17 O dxz
Vector 317 Occ=0.000000D+00 E= 2.416544D+00
MO Center= -2.2D+00, -1.4D-01, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 5.940178 12 O s 320 -5.105372 13 O s
171 4.559233 7 C py 167 -3.248215 7 C py
237 2.986025 10 N s 239 -2.954956 10 N py
295 -2.866416 12 O s 194 -2.675225 8 C s
137 -2.641848 6 C px 293 2.598112 12 O py
Vector 318 Occ=0.000000D+00 E= 2.467207D+00
MO Center= 3.6D+00, 2.4D+00, 3.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 5.362142 17 O s 349 -3.496075 14 N s
420 -3.027415 17 O pz 378 2.282284 15 O s
365 1.841227 14 N dxz 352 -1.625869 14 N pz
367 -1.567419 14 N dyz 353 1.246689 14 N s
436 1.214042 17 O dzz 136 -1.205030 6 C s
Vector 319 Occ=0.000000D+00 E= 2.524295D+00
MO Center= -2.4D+00, -3.2D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.389114 8 C s 450 4.197032 18 C s
237 3.937721 10 N s 198 3.473638 8 C s
165 -3.157711 7 C s 72 -2.972728 3 C s
44 2.871687 2 C px 169 -2.690274 7 C s
140 -2.350024 6 C s 196 2.166660 8 C py
Vector 320 Occ=0.000000D+00 E= 2.528965D+00
MO Center= -1.3D+00, -1.2D+00, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.120346 8 C s 72 -6.018283 3 C s
450 5.545505 18 C s 262 3.216310 11 O s
101 -3.058009 4 C s 55 -2.963141 2 C dxz
165 -2.837593 7 C s 75 -2.660189 3 C pz
140 -2.610524 6 C s 266 2.607860 11 O s
Vector 321 Occ=0.000000D+00 E= 2.564078D+00
MO Center= -2.5D+00, -3.5D-01, -3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.683351 11 O s 233 -6.686726 10 N s
10 6.041416 1 O s 194 -4.390830 8 C s
264 -3.529284 11 O py 237 3.507823 10 N s
234 3.214986 10 N px 263 3.194738 11 O px
42 -3.065698 2 C pz 291 3.002093 12 O s
Vector 322 Occ=0.000000D+00 E= 2.578594D+00
MO Center= -2.0D+00, -9.1D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.959623 7 C s 194 -7.026723 8 C s
237 -6.592367 10 N s 140 6.493532 6 C s
10 6.193468 1 O s 262 -5.776033 11 O s
450 -5.369040 18 C s 235 5.162166 10 N py
198 -5.120952 8 C s 234 -3.837719 10 N px
Vector 323 Occ=0.000000D+00 E= 2.605864D+00
MO Center= -1.3D+00, -1.2D+00, -2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.779465 1 O s 233 5.584616 10 N s
42 -4.877673 2 C pz 194 -4.237689 8 C s
291 -3.658706 12 O s 35 -3.608443 2 C s
41 3.517519 2 C py 13 -3.009140 1 O pz
12 2.872441 1 O py 195 -2.823437 8 C px
Vector 324 Occ=0.000000D+00 E= 2.658751D+00
MO Center= 1.2D+00, -8.3D-01, 1.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.322644 6 C s 507 -2.348475 23 H s
44 1.781373 2 C px 487 1.758243 21 H s
233 1.677085 10 N s 73 -1.637962 3 C px
165 -1.640212 7 C s 194 -1.507203 8 C s
489 -1.497323 21 H s 320 -1.488554 13 O s
Vector 325 Occ=0.000000D+00 E= 2.680545D+00
MO Center= 4.5D+00, 1.6D+00, 2.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
382 -2.278916 15 O s 169 2.259711 7 C s
378 1.981005 15 O s 417 -1.840661 17 O s
349 1.732511 14 N s 353 1.545104 14 N s
44 1.500112 2 C px 399 1.402947 16 H s
398 -1.217466 16 H s 395 -1.154198 15 O dyy
Vector 326 Occ=0.000000D+00 E= 2.732650D+00
MO Center= -1.1D+00, 7.2D-01, -1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -5.386439 10 N s 165 5.329098 7 C s
320 3.509951 13 O s 324 -2.455656 13 O s
141 -2.237922 6 C px 194 -1.958054 8 C s
450 1.931479 18 C s 181 -1.833562 7 C dxz
10 -1.812390 1 O s 104 -1.812529 4 C pz
Vector 327 Occ=0.000000D+00 E= 2.794579D+00
MO Center= 1.6D+00, -7.9D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -11.297214 8 C s 72 11.146295 3 C s
450 -7.271303 18 C s 101 6.982617 4 C s
44 -6.046686 2 C px 136 4.617611 6 C s
75 4.325568 3 C pz 74 -4.243191 3 C py
497 -4.114205 22 H s 140 3.118422 6 C s
Vector 328 Occ=0.000000D+00 E= 2.804536D+00
MO Center= -4.5D-01, -3.4D-01, -1.5D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.349081 4 C s 68 -3.547111 3 C s
169 2.976621 7 C s 450 -2.555046 18 C s
98 -2.508142 4 C px 39 2.466887 2 C s
467 -2.446997 19 H s 198 -2.226711 8 C s
69 2.173584 3 C px 118 2.103975 5 H s
Vector 329 Occ=0.000000D+00 E= 2.868756D+00
MO Center= -3.0D-01, -9.1D-01, -7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.350203 7 C s 194 -7.814890 8 C s
136 -5.143373 6 C s 39 4.088983 2 C s
68 -3.941434 3 C s 97 3.853281 4 C s
233 -2.727737 10 N s 196 -2.703827 8 C py
190 2.513846 8 C s 139 -2.136867 6 C pz
Vector 330 Occ=0.000000D+00 E= 2.886911D+00
MO Center= -6.1D-01, -1.2D+00, -1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.812924 8 C s 215 -3.409721 9 H s
118 -2.724203 5 H s 233 2.512866 10 N s
165 -2.475018 7 C s 237 2.104231 10 N s
467 1.730859 19 H s 98 1.692476 4 C px
446 1.668258 18 C s 171 1.622306 7 C py
Vector 331 Occ=0.000000D+00 E= 2.922560D+00
MO Center= -1.0D-01, -8.1D-01, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.220774 8 C s 72 -3.933133 3 C s
450 3.713672 18 C s 39 -3.419241 2 C s
101 -2.809210 4 C s 467 2.311498 19 H s
171 2.288362 7 C py 140 -2.255002 6 C s
487 2.051183 21 H s 10 1.751701 1 O s
Vector 332 Occ=0.000000D+00 E= 2.960568D+00
MO Center= -2.7D-01, -1.4D+00, -3.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.580343 3 C s 237 3.406457 10 N s
165 -3.269894 7 C s 44 -2.993647 2 C px
169 -2.745992 7 C s 39 2.485378 2 C s
233 2.373692 10 N s 198 -2.307809 8 C s
101 2.152672 4 C s 201 -2.138464 8 C pz
Vector 333 Occ=0.000000D+00 E= 2.990181D+00
MO Center= -1.3D+00, -6.2D-01, -1.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.263745 7 C s 233 -6.756275 10 N s
169 5.024695 7 C s 136 -4.459961 6 C s
450 -3.916697 18 C s 194 -3.558657 8 C s
168 3.537435 7 C pz 237 -3.143928 10 N s
140 3.106264 6 C s 215 -2.958480 9 H s
Vector 334 Occ=0.000000D+00 E= 3.027676D+00
MO Center= 3.6D-01, -5.2D-01, -8.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 3.378637 10 N s 136 -2.382322 6 C s
165 -2.389218 7 C s 68 -2.173110 3 C s
99 -2.036909 4 C py 291 -1.897550 12 O s
194 1.749294 8 C s 168 -1.729853 7 C pz
97 1.685915 4 C s 39 1.601208 2 C s
Vector 335 Occ=0.000000D+00 E= 3.042202D+00
MO Center= -4.9D-01, -1.4D-01, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 16.534125 6 C s 97 -13.368655 4 C s
68 6.216970 3 C s 39 -5.191802 2 C s
194 4.980241 8 C s 233 -4.601139 10 N s
165 -4.546818 7 C s 98 4.522896 4 C px
166 -4.160440 7 C px 69 -3.486194 3 C px
Vector 336 Occ=0.000000D+00 E= 3.076872D+00
MO Center= 3.2D+00, 1.9D+00, 2.6D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 7.654253 17 O s 421 -6.735393 17 O s
378 -3.812200 15 O s 353 3.099764 14 N s
194 2.448943 8 C s 382 2.367242 15 O s
436 -2.222575 17 O dzz 434 -2.112698 17 O dyy
431 -2.055484 17 O dxx 356 1.949254 14 N pz
Vector 337 Occ=0.000000D+00 E= 3.086097D+00
MO Center= 5.7D-01, -7.5D-01, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.555331 6 C s 165 -2.868238 7 C s
291 -2.781397 12 O s 487 2.717900 21 H s
507 2.634663 23 H s 442 -2.581912 18 C s
497 2.550682 22 H s 68 2.521330 3 C s
446 -2.510883 18 C s 467 -2.500148 19 H s
Vector 338 Occ=0.000000D+00 E= 3.102247D+00
MO Center= 4.1D-02, -1.1D+00, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.187079 8 C s 198 -5.118464 8 C s
171 -4.690446 7 C py 136 4.501872 6 C s
165 -4.119282 7 C s 291 -3.851326 12 O s
39 -3.817912 2 C s 295 3.423921 12 O s
237 -3.399223 10 N s 140 3.133978 6 C s
Vector 339 Occ=0.000000D+00 E= 3.143927D+00
MO Center= 8.8D-01, -2.2D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.039640 1 O s 291 -3.570927 12 O s
378 3.515482 15 O s 417 3.315330 17 O s
353 3.075806 14 N s 68 -2.993355 3 C s
97 2.898939 4 C s 382 -2.680857 15 O s
421 -2.665322 17 O s 136 -2.373157 6 C s
Vector 340 Occ=0.000000D+00 E= 3.151788D+00
MO Center= 2.1D+00, 9.2D-01, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 5.935693 15 O s 353 5.262098 14 N s
291 5.136101 12 O s 417 5.027790 17 O s
382 -4.515655 15 O s 421 -4.447885 17 O s
295 -2.992184 12 O s 171 2.906741 7 C py
10 -2.790553 1 O s 194 -2.515808 8 C s
Vector 341 Occ=0.000000D+00 E= 3.160612D+00
MO Center= -6.0D-01, -8.8D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 8.380207 12 O s 194 -6.121446 8 C s
233 -6.013716 10 N s 169 -5.925646 7 C s
171 5.652241 7 C py 198 5.618867 8 C s
237 5.433048 10 N s 165 5.308063 7 C s
140 -5.052257 6 C s 295 -5.045007 12 O s
Vector 342 Occ=0.000000D+00 E= 3.177811D+00
MO Center= -5.0D-01, -1.4D+00, -5.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.277053 1 O s 194 -2.719557 8 C s
39 -2.547736 2 C s 266 2.149827 11 O s
14 -2.054693 1 O s 291 1.997021 12 O s
136 1.874707 6 C s 165 -1.544391 7 C s
467 -1.519648 19 H s 27 -1.481881 1 O dyy
Vector 343 Occ=0.000000D+00 E= 3.197444D+00
MO Center= 1.1D+00, -6.1D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.796619 7 C s 194 3.403888 8 C s
320 3.058742 13 O s 140 2.527628 6 C s
237 -2.475249 10 N s 450 -2.196598 18 C s
324 -2.052852 13 O s 378 1.968240 15 O s
382 -1.963264 15 O s 262 -1.874482 11 O s
Vector 344 Occ=0.000000D+00 E= 3.208921D+00
MO Center= -2.1D-02, -9.2D-01, -8.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.637165 7 C s 72 -2.626296 3 C s
237 -2.380398 10 N s 44 2.134361 2 C px
320 2.110957 13 O s 215 1.895014 9 H s
291 1.763733 12 O s 39 -1.646398 2 C s
324 -1.627446 13 O s 140 1.561399 6 C s
Vector 345 Occ=0.000000D+00 E= 3.226606D+00
MO Center= -1.8D+00, -1.6D-01, -6.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 12.584022 11 O s 237 -10.939526 10 N s
262 -8.886721 11 O s 239 -5.461015 10 N py
72 -5.248305 3 C s 291 3.948380 12 O s
198 3.443822 8 C s 295 -3.380016 12 O s
450 2.914968 18 C s 194 -2.648529 8 C s
Vector 346 Occ=0.000000D+00 E= 3.239938D+00
MO Center= -8.0D-01, -8.7D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.896054 11 O s 266 -7.448988 11 O s
237 6.586336 10 N s 10 5.459750 1 O s
198 4.517339 8 C s 136 -3.174284 6 C s
72 -3.050954 3 C s 450 3.059049 18 C s
239 2.746830 10 N py 44 2.572152 2 C px
Vector 347 Occ=0.000000D+00 E= 3.262699D+00
MO Center= -1.2D+00, -8.6D-01, -8.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 11.155178 10 N s 266 -6.169960 11 O s
169 -5.629484 7 C s 262 5.172712 11 O s
291 5.110726 12 O s 140 -4.697193 6 C s
165 4.401081 7 C s 171 4.416711 7 C py
194 -4.366169 8 C s 136 -3.754820 6 C s
Vector 348 Occ=0.000000D+00 E= 3.273505D+00
MO Center= -4.8D-01, -1.7D-01, -1.1D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.151612 6 C s 320 -5.407895 13 O s
10 3.347589 1 O s 291 -3.321491 12 O s
165 -3.135617 7 C s 324 2.900196 13 O s
446 -2.669306 18 C s 132 -2.418552 6 C s
167 -2.291918 7 C py 143 -2.143946 6 C pz
Vector 349 Occ=0.000000D+00 E= 3.299193D+00
MO Center= 3.7D-01, -1.2D+00, -4.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.477947 1 O s 69 3.777096 3 C px
446 -3.504433 18 C s 42 -2.932118 2 C pz
487 2.775770 21 H s 41 2.731238 2 C py
194 -2.530332 8 C s 233 -2.521377 10 N s
507 2.386622 23 H s 215 2.025877 9 H s
Vector 350 Occ=0.000000D+00 E= 3.313242D+00
MO Center= 6.9D-03, -5.2D-01, -9.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.269293 13 O s 69 3.551051 3 C px
171 3.137492 7 C py 291 2.486704 12 O s
446 -2.474899 18 C s 507 2.293577 23 H s
98 -2.281614 4 C px 97 2.112555 4 C s
487 2.118032 21 H s 39 2.059969 2 C s
Vector 351 Occ=0.000000D+00 E= 3.330846D+00
MO Center= 1.6D-01, -1.9D-01, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 4.569106 10 N s 136 4.444005 6 C s
72 4.165775 3 C s 446 -3.208237 18 C s
450 -3.172463 18 C s 266 -2.857084 11 O s
262 2.839128 11 O s 44 -2.631891 2 C px
98 2.373775 4 C px 93 2.330690 4 C s
Vector 352 Occ=0.000000D+00 E= 3.350191D+00
MO Center= 3.5D-01, -6.9D-01, -8.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.154037 3 C s 136 6.971835 6 C s
69 -6.404121 3 C px 165 -5.529855 7 C s
39 -5.100609 2 C s 98 4.993445 4 C px
10 -3.262453 1 O s 118 -3.062524 5 H s
41 -2.833534 2 C py 507 -2.778881 23 H s
Vector 353 Occ=0.000000D+00 E= 3.370124D+00
MO Center= 7.8D-02, -6.8D-01, -9.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.813368 7 C s 136 4.687318 6 C s
68 3.623269 3 C s 450 -3.599922 18 C s
140 3.563320 6 C s 198 -3.518332 8 C s
97 -2.865481 4 C s 237 -2.586003 10 N s
39 -2.528485 2 C s 98 2.486486 4 C px
Vector 354 Occ=0.000000D+00 E= 3.379684D+00
MO Center= 1.1D-01, -5.7D-01, -1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 3.460142 18 C s 198 2.947070 8 C s
262 -2.844763 11 O s 72 -2.601121 3 C s
295 -2.228476 12 O s 44 1.928351 2 C px
233 -1.913747 10 N s 194 1.863307 8 C s
234 -1.826923 10 N px 101 -1.708532 4 C s
Vector 355 Occ=0.000000D+00 E= 3.408347D+00
MO Center= -1.2D+00, -6.3D-01, -1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.741859 8 C s 291 -4.336674 12 O s
266 -4.062462 11 O s 165 -3.563558 7 C s
237 2.996301 10 N s 320 2.992108 13 O s
171 -2.729195 7 C py 136 -2.700210 6 C s
68 2.546148 3 C s 239 2.427703 10 N py
Vector 356 Occ=0.000000D+00 E= 3.450990D+00
MO Center= -3.5D-01, -1.1D+00, -7.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.875257 8 C s 165 -4.117382 7 C s
446 -3.817902 18 C s 169 -3.609748 7 C s
136 3.356854 6 C s 140 -2.937923 6 C s
320 -2.553142 13 O s 450 2.463398 18 C s
69 2.399125 3 C px 237 2.379501 10 N s
Vector 357 Occ=0.000000D+00 E= 3.452641D+00
MO Center= 4.0D-02, -5.7D-01, -1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 4.049805 18 C s 68 -3.038461 3 C s
136 2.671651 6 C s 69 -2.487557 3 C px
233 1.979216 10 N s 194 -1.874414 8 C s
295 1.531752 12 O s 167 -1.510713 7 C py
320 1.405866 13 O s 447 -1.402926 18 C px
Vector 358 Occ=0.000000D+00 E= 3.475952D+00
MO Center= -5.1D-01, -4.6D-01, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.867984 6 C s 237 -7.315365 10 N s
97 -5.714777 4 C s 320 -5.298864 13 O s
165 -5.086255 7 C s 139 3.765058 6 C pz
194 3.260383 8 C s 10 2.929207 1 O s
266 2.904495 11 O s 72 -2.761040 3 C s
Vector 359 Occ=0.000000D+00 E= 3.498965D+00
MO Center= 4.5D-01, -8.8D-01, -6.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.545833 6 C s 165 -3.961510 7 C s
97 -3.918364 4 C s 98 3.007874 4 C px
320 -2.115026 13 O s 446 2.111625 18 C s
69 -1.897525 3 C px 262 -1.847566 11 O s
194 1.691506 8 C s 467 -1.625353 19 H s
Vector 360 Occ=0.000000D+00 E= 3.508753D+00
MO Center= -6.3D-01, -9.5D-01, -9.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.239137 6 C s 97 -4.540163 4 C s
194 -3.475100 8 C s 446 3.064500 18 C s
98 2.627071 4 C px 165 -2.599421 7 C s
39 2.562799 2 C s 40 -2.368539 2 C px
197 -2.324368 8 C pz 237 2.286076 10 N s
Vector 361 Occ=0.000000D+00 E= 3.526209D+00
MO Center= -5.5D-01, -6.0D-01, -1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.929236 4 C s 10 3.992690 1 O s
71 3.422741 3 C pz 446 -3.274830 18 C s
291 2.910982 12 O s 320 -2.897609 13 O s
237 2.613835 10 N s 70 -2.519210 3 C py
42 -2.124751 2 C pz 68 -2.115566 3 C s
Vector 362 Occ=0.000000D+00 E= 3.539441D+00
MO Center= -7.8D-01, -8.6D-01, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.206558 4 C s 68 6.930247 3 C s
39 -6.031501 2 C s 69 -5.188321 3 C px
136 4.596900 6 C s 194 4.516600 8 C s
10 -4.467883 1 O s 42 4.414321 2 C pz
41 -3.775873 2 C py 237 3.734472 10 N s
Vector 363 Occ=0.000000D+00 E= 3.557325D+00
MO Center= -5.1D-01, -1.1D+00, -7.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.109907 8 C s 68 5.009025 3 C s
136 3.525632 6 C s 171 3.215974 7 C py
44 -2.503599 2 C px 237 2.505985 10 N s
40 -2.282548 2 C px 72 2.219076 3 C s
141 2.206237 6 C px 169 -2.139849 7 C s
Vector 364 Occ=0.000000D+00 E= 3.567684D+00
MO Center= -8.4D-02, -1.0D+00, -7.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.658663 2 C s 169 4.051033 7 C s
446 -3.930525 18 C s 69 3.524266 3 C px
68 3.136384 3 C s 140 2.710452 6 C s
487 2.705830 21 H s 70 2.512802 3 C py
97 -2.257918 4 C s 198 -2.015557 8 C s
Vector 365 Occ=0.000000D+00 E= 3.581919D+00
MO Center= 8.1D-02, -9.7D-01, -6.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.048478 8 C s 69 -3.902771 3 C px
39 -3.588050 2 C s 68 3.428577 3 C s
97 -3.279202 4 C s 196 3.294437 8 C py
165 -3.232724 7 C s 41 -2.878230 2 C py
136 2.641289 6 C s 446 2.616647 18 C s
Vector 366 Occ=0.000000D+00 E= 3.600426D+00
MO Center= -2.1D-01, -5.0D-01, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.566393 7 C s 68 4.437575 3 C s
194 4.416042 8 C s 39 -4.143757 2 C s
233 -3.801690 10 N s 136 3.647615 6 C s
166 -3.318402 7 C px 237 -2.811748 10 N s
450 -2.759058 18 C s 140 2.331049 6 C s
Vector 367 Occ=0.000000D+00 E= 3.608216D+00
MO Center= -4.6D-01, -6.3D-01, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.810903 6 C s 165 -6.044284 7 C s
171 -4.119376 7 C py 97 -4.031165 4 C s
320 -3.882389 13 O s 139 3.297950 6 C pz
141 -3.029489 6 C px 69 2.772237 3 C px
68 2.727320 3 C s 446 -2.620616 18 C s
Vector 368 Occ=0.000000D+00 E= 3.621418D+00
MO Center= -3.5D-01, -4.7D-01, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.048820 7 C s 194 -6.705021 8 C s
97 4.407630 4 C s 291 3.169621 12 O s
169 3.090783 7 C s 446 -2.986921 18 C s
171 2.817548 7 C py 101 -2.751465 4 C s
237 -2.565013 10 N s 168 2.526241 7 C pz
Vector 369 Occ=0.000000D+00 E= 3.637183D+00
MO Center= 8.9D-01, -8.3D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -4.700792 7 C s 136 4.342546 6 C s
507 -3.226463 23 H s 97 -2.833642 4 C s
320 -2.365506 13 O s 10 -2.344584 1 O s
194 2.287382 8 C s 445 2.068413 18 C pz
139 1.988669 6 C pz 42 1.899043 2 C pz
Vector 370 Occ=0.000000D+00 E= 3.648545D+00
MO Center= -1.7D-01, -8.9D-01, -7.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.482729 3 C s 39 -2.975927 2 C s
44 -2.791362 2 C px 97 -2.610052 4 C s
136 2.485423 6 C s 102 2.359467 4 C px
171 2.126370 7 C py 190 -2.070293 8 C s
194 2.048492 8 C s 450 -2.001046 18 C s
Vector 371 Occ=0.000000D+00 E= 3.650403D+00
MO Center= -7.4D-01, -1.2D-01, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
467 3.793915 19 H s 165 -3.392738 7 C s
155 -2.795274 6 C dzz 233 2.632386 10 N s
136 2.156854 6 C s 324 -2.162793 13 O s
132 -2.101999 6 C s 68 -2.082165 3 C s
169 2.080887 7 C s 139 2.029145 6 C pz
Vector 372 Occ=0.000000D+00 E= 3.682453D+00
MO Center= -5.1D-01, -1.2D+00, -6.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.677708 2 C s 194 -5.629950 8 C s
69 3.524978 3 C px 70 3.538989 3 C py
10 3.370645 1 O s 42 -2.841617 2 C pz
41 2.825684 2 C py 35 -2.777883 2 C s
97 -2.103678 4 C s 100 -2.043754 4 C pz
Vector 373 Occ=0.000000D+00 E= 3.704274D+00
MO Center= -6.1D-01, -6.3D-01, -1.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.532187 8 C s 136 -5.086251 6 C s
233 4.448379 10 N s 167 3.636810 7 C py
291 -3.526092 12 O s 168 -3.115183 7 C pz
165 -2.872721 7 C s 10 -2.715037 1 O s
196 2.684776 8 C py 166 2.663981 7 C px
Vector 374 Occ=0.000000D+00 E= 3.714389D+00
MO Center= -4.8D-01, -9.4D-01, -9.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.826600 2 C s 136 -3.677578 6 C s
69 3.259170 3 C px 237 3.096004 10 N s
295 -2.891908 12 O s 165 -2.661048 7 C s
41 2.383815 2 C py 233 2.328454 10 N s
42 -2.313954 2 C pz 68 -2.302621 3 C s
Vector 375 Occ=0.000000D+00 E= 3.724016D+00
MO Center= 3.3D+00, 2.2D+00, 2.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.633630 3 C s 347 1.391894 14 N py
44 -1.301916 2 C px 353 -1.283454 14 N s
194 -1.140732 8 C s 343 -1.093592 14 N py
198 -1.036303 8 C s 68 -1.028987 3 C s
75 0.997195 3 C pz 169 -0.998569 7 C s
Vector 376 Occ=0.000000D+00 E= 3.745223D+00
MO Center= 4.6D+00, 1.4D+00, 2.8D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.440839 3 C s 165 1.444496 7 C s
450 -1.400553 18 C s 452 -1.115857 18 C py
403 -1.019783 16 H py 44 -0.933836 2 C px
75 0.898365 3 C pz 73 -0.887373 3 C px
102 0.888454 4 C px 198 -0.848920 8 C s
Vector 377 Occ=0.000000D+00 E= 3.755726D+00
MO Center= -5.5D-01, -7.7D-01, -8.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.720227 7 C s 237 -3.294437 10 N s
194 -3.145626 8 C s 171 -2.775615 7 C py
136 -2.440862 6 C s 196 -2.439904 8 C py
172 2.382406 7 C pz 215 -2.357430 9 H s
97 -2.202235 4 C s 212 2.036003 8 C dyz
Vector 378 Occ=0.000000D+00 E= 3.764033D+00
MO Center= -3.6D-01, -8.7D-01, -8.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.472048 7 C s 194 -6.461483 8 C s
198 -6.301924 8 C s 72 4.433283 3 C s
101 4.025765 4 C s 295 3.927918 12 O s
39 3.786104 2 C s 140 3.737493 6 C s
171 -3.707055 7 C py 450 -2.892062 18 C s
Vector 379 Occ=0.000000D+00 E= 3.790070D+00
MO Center= -2.5D-01, -5.6D-01, -8.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.959828 3 C s 194 4.361725 8 C s
198 -4.292970 8 C s 68 3.361653 3 C s
44 -3.003264 2 C px 75 2.412282 3 C pz
136 -2.391680 6 C s 101 2.361512 4 C s
450 -2.371310 18 C s 64 2.257836 3 C s
Vector 380 Occ=0.000000D+00 E= 3.810337D+00
MO Center= -9.5D-01, -3.0D-01, -1.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.200711 7 C s 136 4.938041 6 C s
169 -2.179144 7 C s 40 -2.112848 2 C px
68 2.064226 3 C s 70 -2.044333 3 C py
233 2.050141 10 N s 39 -2.019138 2 C s
69 -1.818333 3 C px 41 -1.773630 2 C py
Vector 381 Occ=0.000000D+00 E= 3.826964D+00
MO Center= 1.6D-01, -5.0D-01, -9.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.397489 8 C s 190 -2.292958 8 C s
233 -2.103810 10 N s 83 -1.949757 3 C dxy
69 1.917715 3 C px 446 -1.899874 18 C s
464 -1.719462 18 C dyz 136 1.663432 6 C s
213 -1.633610 8 C dzz 196 1.590225 8 C py
Vector 382 Occ=0.000000D+00 E= 3.833558D+00
MO Center= 1.0D+00, -6.8D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.772816 3 C s 136 3.361205 6 C s
97 -2.813822 4 C s 194 2.533644 8 C s
190 -1.758040 8 C s 39 -1.748932 2 C s
132 -1.713492 6 C s 44 -1.630401 2 C px
72 1.573746 3 C s 69 -1.448623 3 C px
Vector 383 Occ=0.000000D+00 E= 3.852723D+00
MO Center= 7.7D-01, -7.1D-01, -5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.179236 8 C s 68 3.677338 3 C s
39 -3.643691 2 C s 69 -3.137122 3 C px
97 -2.777923 4 C s 136 2.628271 6 C s
237 2.517247 10 N s 198 2.373007 8 C s
169 -2.337123 7 C s 140 -2.287428 6 C s
Vector 384 Occ=0.000000D+00 E= 3.880835D+00
MO Center= -9.1D-01, -3.0D-01, -1.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.800363 5 H s 111 -2.422030 4 C dxx
93 -2.231307 4 C s 165 -2.184621 7 C s
139 1.828243 6 C pz 154 -1.818143 6 C dyz
136 -1.707900 6 C s 82 1.695448 3 C dxx
114 -1.684770 4 C dyy 190 1.661609 8 C s
Vector 385 Occ=0.000000D+00 E= 3.885384D+00
MO Center= -9.6D-01, 3.6D-01, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.240284 6 C s 198 5.645127 8 C s
72 -4.683475 3 C s 165 -4.212742 7 C s
39 -2.832816 2 C s 97 -2.801703 4 C s
450 2.701701 18 C s 44 2.679821 2 C px
101 -2.644676 4 C s 194 2.436685 8 C s
Vector 386 Occ=0.000000D+00 E= 3.901377D+00
MO Center= -3.4D-01, 1.3D-01, -1.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.970330 3 C s 85 2.516163 3 C dyy
86 -2.496523 3 C dyz 93 -2.365017 4 C s
115 2.152640 4 C dyz 70 2.055779 3 C py
237 2.012739 10 N s 266 -1.838572 11 O s
87 1.816173 3 C dzz 116 -1.713464 4 C dzz
Vector 387 Occ=0.000000D+00 E= 3.909297D+00
MO Center= 4.5D+00, 1.5D+00, 2.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 2.013207 14 N s 382 -1.866672 15 O s
421 -1.118535 17 O s 349 1.103891 14 N s
165 0.783433 7 C s 402 0.785517 16 H px
194 0.778607 8 C s 378 0.724201 15 O s
420 0.664472 17 O pz 404 -0.642079 16 H pz
Vector 388 Occ=0.000000D+00 E= 3.921485D+00
MO Center= -8.1D-01, -8.9D-01, -1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.624203 7 C s 233 -4.392743 10 N s
136 -3.751793 6 C s 167 -2.057246 7 C py
234 -1.926062 10 N px 168 1.862079 7 C pz
209 -1.856703 8 C dxy 84 -1.803744 3 C dxz
83 1.684544 3 C dxy 194 -1.497411 8 C s
Vector 389 Occ=0.000000D+00 E= 3.939561D+00
MO Center= 6.1D-02, -7.0D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.352979 3 C px 237 -2.195564 10 N s
68 2.054406 3 C s 113 -2.056561 4 C dxz
446 -1.977793 18 C s 112 1.948207 4 C dxy
83 1.871807 3 C dxy 97 -1.823022 4 C s
209 -1.727435 8 C dxy 262 -1.491826 11 O s
Vector 390 Occ=0.000000D+00 E= 3.954435D+00
MO Center= -9.3D-01, -4.2D-01, -1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.470868 6 C s 198 4.923283 8 C s
72 -4.404213 3 C s 237 -4.088639 10 N s
101 -3.445608 4 C s 165 -3.360020 7 C s
169 3.012331 7 C s 166 -2.322612 7 C px
97 -2.239565 4 C s 167 -2.024820 7 C py
Vector 391 Occ=0.000000D+00 E= 3.979675D+00
MO Center= 1.4D+00, -1.1D+00, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.987493 7 C s 233 -2.702399 10 N s
194 -2.640479 8 C s 291 1.830781 12 O s
168 1.648939 7 C pz 196 -1.292597 8 C py
39 1.236769 2 C s 69 1.201233 3 C px
166 -1.198753 7 C px 167 -1.162484 7 C py
Vector 392 Occ=0.000000D+00 E= 4.009970D+00
MO Center= 2.8D-01, -6.7D-01, -7.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.705907 3 C s 450 -3.885963 18 C s
169 3.551736 7 C s 97 -3.283003 4 C s
39 -2.876203 2 C s 180 -1.832564 7 C dxy
198 -1.808484 8 C s 102 1.771519 4 C px
140 1.756049 6 C s 86 -1.597576 3 C dyz
Vector 393 Occ=0.000000D+00 E= 4.025137D+00
MO Center= 2.5D-01, -4.1D-01, -1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.326780 8 C s 194 3.534748 8 C s
165 -3.485577 7 C s 237 3.208712 10 N s
39 -3.079894 2 C s 97 -2.691063 4 C s
140 -2.543505 6 C s 68 2.530459 3 C s
450 2.265717 18 C s 72 -2.176369 3 C s
Vector 394 Occ=0.000000D+00 E= 4.037573D+00
MO Center= 1.6D-01, -2.7D-01, -1.0D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.550677 8 C s 165 -3.146479 7 C s
97 -3.032645 4 C s 198 2.835943 8 C s
450 2.839143 18 C s 72 -2.659654 3 C s
136 2.307182 6 C s 39 -2.175711 2 C s
40 1.902915 2 C px 44 1.865434 2 C px
Vector 395 Occ=0.000000D+00 E= 4.051695D+00
MO Center= -3.4D-02, -5.7D-01, -9.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.029323 7 C s 194 -5.339172 8 C s
169 -4.078599 7 C s 450 3.488712 18 C s
198 3.004346 8 C s 112 -2.808443 4 C dxy
136 -2.647720 6 C s 72 -2.393275 3 C s
140 -2.370389 6 C s 118 2.339821 5 H s
Vector 396 Occ=0.000000D+00 E= 4.057189D+00
MO Center= 3.0D+00, 1.4D+00, 1.8D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 3.347200 15 O s 169 2.695349 7 C s
450 -2.190904 18 C s 353 2.178245 14 N s
382 -1.976335 15 O s 198 -1.908730 8 C s
140 1.654001 6 C s 417 1.456793 17 O s
97 -1.418761 4 C s 346 -1.360208 14 N px
Vector 397 Occ=0.000000D+00 E= 4.067741D+00
MO Center= -8.0D-01, 3.1D-01, -1.6D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.106712 8 C s 171 3.414267 7 C py
136 -2.693677 6 C s 39 -2.644288 2 C s
68 2.598835 3 C s 295 -2.548422 12 O s
320 2.477471 13 O s 237 2.420428 10 N s
101 -2.164670 4 C s 141 1.815957 6 C px
Vector 398 Occ=0.000000D+00 E= 4.072512D+00
MO Center= -6.2D-01, -6.6D-01, -8.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.312224 7 C s 198 -4.470718 8 C s
194 -3.943415 8 C s 171 -3.560114 7 C py
295 2.958251 12 O s 97 -2.895965 4 C s
101 2.826751 4 C s 233 -2.680652 10 N s
68 2.299591 3 C s 450 -2.197260 18 C s
Vector 399 Occ=0.000000D+00 E= 4.094034D+00
MO Center= -8.1D-01, -1.3D+00, -1.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.149769 6 C s 194 4.620852 8 C s
165 -4.521865 7 C s 97 -2.989097 4 C s
198 2.928173 8 C s 72 -2.780553 3 C s
68 2.565194 3 C s 101 -2.282340 4 C s
169 2.250731 7 C s 237 -2.011110 10 N s
Vector 400 Occ=0.000000D+00 E= 4.122205D+00
MO Center= 3.9D+00, 8.0D-01, 2.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 1.577182 16 H s 169 -1.392406 7 C s
382 -1.187736 15 O s 237 1.040231 10 N s
353 1.040564 14 N s 399 -1.033778 16 H s
72 1.002323 3 C s 421 -0.907834 17 O s
73 -0.893370 3 C px 10 0.847778 1 O s
Vector 401 Occ=0.000000D+00 E= 4.141082D+00
MO Center= 2.7D+00, -1.6D-01, 7.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.228853 8 C s 68 1.404050 3 C s
400 -1.211248 16 H s 73 -1.146861 3 C px
450 -1.063455 18 C s 446 -1.019600 18 C s
196 0.955080 8 C py 39 -0.890835 2 C s
237 0.895245 10 N s 10 0.859060 1 O s
Vector 402 Occ=0.000000D+00 E= 4.160749D+00
MO Center= 8.3D-01, -1.0D+00, -6.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.689661 8 C s 97 3.010799 4 C s
136 -2.569495 6 C s 68 -1.750267 3 C s
165 -1.565555 7 C s 171 -1.522991 7 C py
233 1.517055 10 N s 83 -1.479831 3 C dxy
195 -1.400077 8 C px 44 1.308198 2 C px
Vector 403 Occ=0.000000D+00 E= 4.164366D+00
MO Center= 6.8D-03, -1.1D+00, -8.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.104503 4 C s 68 -5.918891 3 C s
198 -4.860018 8 C s 194 -4.403302 8 C s
72 3.835565 3 C s 450 -3.584133 18 C s
70 -2.662689 3 C py 101 2.463475 4 C s
195 2.443472 8 C px 71 2.370975 3 C pz
Vector 404 Occ=0.000000D+00 E= 4.178970D+00
MO Center= -3.2D-01, -9.1D-03, -1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.901986 6 C s 98 4.040970 4 C px
39 -3.304553 2 C s 233 -3.258896 10 N s
194 3.220212 8 C s 137 3.182089 6 C px
72 3.109093 3 C s 198 -3.118165 8 C s
138 -2.992179 6 C py 166 -2.748980 7 C px
Vector 405 Occ=0.000000D+00 E= 4.196096D+00
MO Center= 1.4D+00, -1.3D+00, 5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.682116 2 C s 136 2.489953 6 C s
70 2.473925 3 C py 68 -2.152895 3 C s
165 -1.961061 7 C s 97 -1.942904 4 C s
71 -1.816467 3 C pz 198 -1.649399 8 C s
448 -1.560252 18 C py 169 1.484251 7 C s
Vector 406 Occ=0.000000D+00 E= 4.224562D+00
MO Center= -4.0D-01, -9.9D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.541192 2 C s 97 5.533774 4 C s
68 -5.199814 3 C s 136 -4.208344 6 C s
194 -3.659726 8 C s 118 2.806061 5 H s
195 -2.478347 8 C px 111 -2.398078 4 C dxx
83 2.232690 3 C dxy 166 2.211204 7 C px
Vector 407 Occ=0.000000D+00 E= 4.239925D+00
MO Center= -7.9D-01, 5.4D-01, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.076771 7 C s 39 2.355100 2 C s
450 -2.183826 18 C s 140 2.103277 6 C s
136 -2.072847 6 C s 44 1.828135 2 C px
97 -1.780019 4 C s 478 1.607896 20 H s
72 -1.515772 3 C s 137 1.364863 6 C px
Vector 408 Occ=0.000000D+00 E= 4.245137D+00
MO Center= -1.0D+00, -3.7D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.847386 6 C s 97 -8.909946 4 C s
237 -7.073773 10 N s 68 5.913724 3 C s
169 5.517344 7 C s 166 -4.429365 7 C px
138 -4.253482 6 C py 295 3.358587 12 O s
70 3.268902 3 C py 167 -3.210994 7 C py
Vector 409 Occ=0.000000D+00 E= 4.255219D+00
MO Center= -3.3D-01, 1.4D-01, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.431909 4 C s 68 -3.126760 3 C s
136 -2.665277 6 C s 39 -2.248604 2 C s
57 1.913824 2 C dyz 99 -1.866671 4 C py
138 1.785161 6 C py 70 -1.663468 3 C py
195 1.618367 8 C px 446 1.446782 18 C s
Vector 410 Occ=0.000000D+00 E= 4.268101D+00
MO Center= 3.3D+00, 2.1D+00, 2.5D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 2.635037 17 O s 348 -1.815046 14 N pz
420 -1.523893 17 O pz 97 1.354707 4 C s
344 1.012858 14 N pz 198 -0.925752 8 C s
347 -0.839283 14 N py 75 0.816950 3 C pz
136 -0.818945 6 C s 368 -0.794993 14 N dzz
Vector 411 Occ=0.000000D+00 E= 4.327657D+00
MO Center= 4.1D-01, -1.1D+00, -4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.780784 7 C s 136 -4.816192 6 C s
39 3.944664 2 C s 70 3.470770 3 C py
71 -2.750666 3 C pz 97 -2.759858 4 C s
99 2.387158 4 C py 194 -2.193590 8 C s
100 -2.116267 4 C pz 44 -2.096545 2 C px
Vector 412 Occ=0.000000D+00 E= 4.355369D+00
MO Center= -5.8D-01, -5.4D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.549383 3 C s 136 3.438125 6 C s
450 -3.140232 18 C s 198 -3.096544 8 C s
68 -2.929664 3 C s 112 -2.843978 4 C dxy
132 -2.067434 6 C s 118 2.006233 5 H s
446 1.903077 18 C s 82 1.844514 3 C dxx
Vector 413 Occ=0.000000D+00 E= 4.412162D+00
MO Center= -9.1D-01, -5.1D-01, -1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.304562 8 C s 39 -3.671258 2 C s
198 3.313010 8 C s 165 2.629410 7 C s
233 -2.638521 10 N s 72 -2.443401 3 C s
97 -2.292876 4 C s 136 -2.212199 6 C s
112 -2.112632 4 C dxy 446 2.039203 18 C s
Vector 414 Occ=0.000000D+00 E= 4.438289D+00
MO Center= 1.3D-01, -1.7D-02, -1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.862305 6 C s 68 -5.329081 3 C s
165 -3.659200 7 C s 39 2.778435 2 C s
99 -2.548372 4 C py 320 -2.188360 13 O s
84 -2.127798 3 C dxz 98 2.120365 4 C px
100 2.063149 4 C pz 83 2.036602 3 C dxy
Vector 415 Occ=0.000000D+00 E= 4.522159D+00
MO Center= -3.5D-01, -5.9D-01, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.847171 4 C s 112 3.792850 4 C dxy
68 -3.603581 3 C s 169 2.814349 7 C s
118 -2.730823 5 H s 194 -2.609080 8 C s
446 -2.522238 18 C s 69 2.406234 3 C px
140 2.385127 6 C s 450 -2.356932 18 C s
Vector 416 Occ=0.000000D+00 E= 4.627147D+00
MO Center= 3.4D+00, 2.3D+00, 2.7D+00, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 1.620385 18 C s 198 1.425707 8 C s
361 1.404043 14 N dyz 72 -1.181951 3 C s
367 -0.939338 14 N dyz 359 0.699239 14 N dxz
102 -0.611967 4 C px 140 -0.590773 6 C s
415 0.575470 17 O py 169 -0.550441 7 C s
Vector 417 Occ=0.000000D+00 E= 4.662971D+00
MO Center= 3.4D+00, 2.3D+00, 2.7D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 2.607521 14 N s 417 -2.255999 17 O s
367 1.295027 14 N dyz 352 1.185785 14 N pz
361 -1.016436 14 N dyz 416 0.856974 17 O pz
353 -0.734177 14 N s 368 0.723851 14 N dzz
362 -0.706061 14 N dzz 169 -0.698347 7 C s
Vector 418 Occ=0.000000D+00 E= 4.714340D+00
MO Center= 3.4D+00, 2.3D+00, 2.5D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.073360 14 N dxy 357 0.785537 14 N dxx
360 -0.781227 14 N dyy 364 -0.672410 14 N dxy
366 0.523043 14 N dyy 363 -0.495228 14 N dxx
198 -0.451113 8 C s 359 -0.441283 14 N dxz
450 -0.397803 18 C s 169 0.371838 7 C s
Vector 419 Occ=0.000000D+00 E= 4.736398D+00
MO Center= -5.0D-01, -4.0D-01, -1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.867604 4 C s 194 -2.490683 8 C s
450 -2.078302 18 C s 102 1.612408 4 C px
165 1.517956 7 C s 161 -1.386043 7 C s
169 1.378449 7 C s 133 -1.239098 6 C px
119 -1.209789 5 H s 36 1.147119 2 C px
Vector 420 Occ=0.000000D+00 E= 4.764846D+00
MO Center= 5.0D-01, -8.6D-01, -5.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.968279 18 C s 169 -2.302340 7 C s
84 -2.096472 3 C dxz 198 2.095727 8 C s
442 2.098868 18 C s 171 2.059788 7 C py
44 -1.778797 2 C px 233 1.654423 10 N s
39 1.597363 2 C s 83 1.559750 3 C dxy
Vector 421 Occ=0.000000D+00 E= 4.814633D+00
MO Center= -2.4D+00, -3.6D-01, -9.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 3.386240 10 N s 198 3.024231 8 C s
169 -2.597708 7 C s 136 -2.430707 6 C s
140 -2.358835 6 C s 450 2.236570 18 C s
165 -2.055878 7 C s 291 -1.945659 12 O s
72 -1.913206 3 C s 234 1.787014 10 N px
Vector 422 Occ=0.000000D+00 E= 4.851686D+00
MO Center= -2.2D+00, -2.0D-01, -9.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 3.265306 10 N s 97 -2.311527 4 C s
234 2.302774 10 N px 161 -1.961608 7 C s
72 1.921053 3 C s 198 -1.809818 8 C s
68 1.791962 3 C s 249 -1.769884 10 N dxz
179 -1.754765 7 C dxx 171 1.695920 7 C py
Vector 423 Occ=0.000000D+00 E= 4.856563D+00
MO Center= 3.2D+00, 2.2D+00, 2.4D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 -1.616552 14 N dxz 349 1.529575 14 N s
365 1.493498 14 N dxz 417 -1.372946 17 O s
352 1.076708 14 N pz 233 0.688342 10 N s
366 -0.646243 14 N dyy 360 0.541544 14 N dyy
381 -0.511127 15 O pz 362 -0.502291 14 N dzz
Vector 424 Occ=0.000000D+00 E= 4.931341D+00
MO Center= 3.5D+00, 1.9D+00, 2.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 2.934357 15 O s 450 -1.508735 18 C s
349 -1.439377 14 N s 364 1.341616 14 N dxy
198 -1.333460 8 C s 358 -1.133200 14 N dxy
382 -1.116869 15 O s 350 -1.100187 14 N px
376 0.987680 15 O py 379 -0.938735 15 O px
Vector 425 Occ=0.000000D+00 E= 4.935904D+00
MO Center= 4.1D+00, 1.9D+00, 2.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 2.326300 15 O s 349 -1.369804 14 N s
450 1.315451 18 C s 380 1.090218 15 O py
198 0.988203 8 C s 350 -0.983964 14 N px
364 0.983588 14 N dxy 72 -0.900991 3 C s
376 -0.861651 15 O py 375 -0.849219 15 O px
Vector 426 Occ=0.000000D+00 E= 4.937335D+00
MO Center= -1.3D+00, -1.2D+00, -1.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.173822 8 C s 136 -2.702226 6 C s
72 -2.363136 3 C s 167 1.891567 7 C py
101 -1.758516 4 C s 171 1.515196 7 C py
446 1.411342 18 C s 216 -1.315238 9 H s
450 1.207539 18 C s 43 1.191024 2 C s
Vector 427 Occ=0.000000D+00 E= 4.988673D+00
MO Center= -2.8D+00, -2.6D-01, -7.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.883575 8 C s 450 3.362614 18 C s
136 -3.149145 6 C s 72 -3.006924 3 C s
165 2.322026 7 C s 169 -2.288639 7 C s
140 -2.233578 6 C s 74 1.883881 3 C py
167 1.210555 7 C py 75 -1.149399 3 C pz
Vector 428 Occ=0.000000D+00 E= 4.994702D+00
MO Center= 3.2D+00, 2.5D+00, 3.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.884730 8 C s 450 1.728985 18 C s
72 -1.296609 3 C s 415 -1.177979 17 O py
411 0.962057 17 O py 419 0.879407 17 O py
353 -0.679818 14 N s 140 -0.664124 6 C s
361 0.630659 14 N dyz 355 0.596576 14 N py
Vector 429 Occ=0.000000D+00 E= 5.008380D+00
MO Center= -1.5D+00, -6.9D-03, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.719301 10 N s 171 -2.170706 7 C py
291 -2.149457 12 O s 118 -1.772930 5 H s
141 -1.647648 6 C px 112 1.508388 4 C dxy
165 -1.433841 7 C s 450 1.412751 18 C s
111 1.359684 4 C dxx 194 1.243803 8 C s
Vector 430 Occ=0.000000D+00 E= 5.024007D+00
MO Center= 7.5D-01, 1.6D+00, 1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.384053 7 C py 198 2.763549 8 C s
233 -2.579805 10 N s 101 -1.920999 4 C s
194 1.812735 8 C s 140 -1.793516 6 C s
141 1.677235 6 C px 136 1.662427 6 C s
201 -1.462733 8 C pz 43 1.444332 2 C s
Vector 431 Occ=0.000000D+00 E= 5.026191D+00
MO Center= -2.2D-01, 1.1D+00, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.072700 8 C s 233 -2.977139 10 N s
171 2.784221 7 C py 136 2.497148 6 C s
194 2.455509 8 C s 140 -1.770163 6 C s
450 1.611530 18 C s 97 -1.445041 4 C s
101 -1.428922 4 C s 295 -1.426734 12 O s
Vector 432 Occ=0.000000D+00 E= 5.050359D+00
MO Center= -2.5D+00, -4.1D-01, -4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.181745 7 C s 140 2.296430 6 C s
237 -2.210284 10 N s 233 -1.860256 10 N s
198 -1.822872 8 C s 73 1.728148 3 C px
136 -1.632129 6 C s 97 1.552104 4 C s
450 -1.463689 18 C s 172 1.132517 7 C pz
Vector 433 Occ=0.000000D+00 E= 5.074202D+00
MO Center= 8.6D-02, -7.9D-01, -4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.028648 3 C s 136 -1.773459 6 C s
165 1.519488 7 C s 95 -1.483111 4 C py
66 -1.321405 3 C py 233 -1.293596 10 N s
64 -1.151610 3 C s 67 1.124774 3 C pz
96 1.034298 4 C pz 93 1.007033 4 C s
Vector 434 Occ=0.000000D+00 E= 5.081562D+00
MO Center= 1.1D+00, -1.6D+00, 3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.750489 3 C s 136 2.424222 6 C s
165 -2.008583 7 C s 198 -1.827758 8 C s
233 1.449061 10 N s 101 1.256874 4 C s
44 -1.202575 2 C px 75 1.200699 3 C pz
45 -1.143854 2 C py 450 -1.126562 18 C s
Vector 435 Occ=0.000000D+00 E= 5.087421D+00
MO Center= 1.1D-01, -1.3D+00, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.502238 6 C s 165 -1.783871 7 C s
68 1.773924 3 C s 194 1.605751 8 C s
446 -1.373837 18 C s 97 -1.237507 4 C s
93 1.214094 4 C s 72 1.207482 3 C s
95 -1.123422 4 C py 166 -1.126600 7 C px
Vector 436 Occ=0.000000D+00 E= 5.127531D+00
MO Center= -2.1D+00, -5.5D-01, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.303155 8 C s 97 -3.523611 4 C s
39 -3.392965 2 C s 68 2.885195 3 C s
169 2.817625 7 C s 233 -2.399816 10 N s
42 2.319929 2 C pz 40 2.094817 2 C px
166 -2.095728 7 C px 72 -1.889492 3 C s
Vector 437 Occ=0.000000D+00 E= 5.168875D+00
MO Center= -1.2D+00, 9.3D-01, -1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.621929 6 C s 165 -4.632651 7 C s
233 2.853381 10 N s 194 -2.665499 8 C s
39 2.270329 2 C s 139 1.966179 6 C pz
171 -1.918095 7 C py 132 -1.833189 6 C s
450 1.679323 18 C s 97 -1.663380 4 C s
Vector 438 Occ=0.000000D+00 E= 5.212181D+00
MO Center= -2.9D+00, -2.1D-01, -6.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.546619 10 N s 194 3.891827 8 C s
295 -2.876954 12 O s 165 -2.753273 7 C s
239 -2.378387 10 N py 234 2.071484 10 N px
171 1.969280 7 C py 97 -1.932286 4 C s
140 -1.630248 6 C s 169 -1.624482 7 C s
Vector 439 Occ=0.000000D+00 E= 5.236906D+00
MO Center= 1.6D+00, -6.7D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.443886 3 C dxy 84 -2.295399 3 C dxz
198 2.281660 8 C s 72 -1.953843 3 C s
112 1.953095 4 C dxy 113 -1.792769 4 C dxz
39 1.731688 2 C s 136 -1.453462 6 C s
35 -1.434325 2 C s 497 1.337231 22 H s
Vector 440 Occ=0.000000D+00 E= 5.349466D+00
MO Center= -2.6D+00, -4.2D-01, -1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.495405 8 C s 167 2.143417 7 C py
291 -1.930156 12 O s 171 -1.877336 7 C py
235 -1.859002 10 N py 248 -1.769133 10 N dxy
165 -1.671713 7 C s 101 1.545742 4 C s
136 1.548745 6 C s 141 -1.519782 6 C px
Vector 441 Occ=0.000000D+00 E= 5.377232D+00
MO Center= -8.6D-01, -1.9D+00, 1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.116881 6 C s 44 3.737781 2 C px
72 -2.922164 3 C s 40 -2.888698 2 C px
198 2.242241 8 C s 194 -2.066001 8 C s
55 1.989642 2 C dxz 68 1.908307 3 C s
97 -1.881999 4 C s 233 -1.872205 10 N s
Vector 442 Occ=0.000000D+00 E= 5.429409D+00
MO Center= -2.1D+00, -5.9D-01, -7.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.705601 10 N s 136 -4.487182 6 C s
194 -3.616905 8 C s 248 -2.996357 10 N dxy
40 -2.801009 2 C px 39 2.516779 2 C s
97 2.521203 4 C s 166 2.129636 7 C px
235 -2.029707 10 N py 165 -2.013980 7 C s
Vector 443 Occ=0.000000D+00 E= 5.554466D+00
MO Center= 4.3D+00, 1.8D+00, 2.5D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 1.560083 14 N s 377 1.379584 15 O pz
373 -0.920529 15 O pz 399 -0.923332 16 H s
417 -0.849249 17 O s 346 -0.769553 14 N px
198 -0.750774 8 C s 353 -0.722901 14 N s
376 0.724227 15 O py 363 -0.718671 14 N dxx
Vector 444 Occ=0.000000D+00 E= 5.596196D+00
MO Center= -2.4D+00, -2.4D-01, -9.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.564294 6 C s 165 -3.211000 7 C s
161 1.601870 7 C s 162 -1.546986 7 C px
237 1.488322 10 N s 97 -1.456602 4 C s
249 1.383085 10 N dxz 194 1.352093 8 C s
295 -1.297068 12 O s 247 -1.241574 10 N dxx
Vector 445 Occ=0.000000D+00 E= 5.640175D+00
MO Center= -1.8D+00, 6.4D-01, -1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.539777 6 C s 165 -2.063923 7 C s
233 2.022097 10 N s 194 -1.890608 8 C s
167 -1.591101 7 C py 320 -1.542454 13 O s
97 -1.464854 4 C s 248 -1.378554 10 N dxy
251 1.231418 10 N dyz 171 -1.185592 7 C py
Vector 446 Occ=0.000000D+00 E= 5.761086D+00
MO Center= -2.5D+00, -1.2D+00, -6.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.869348 7 C s 194 -4.662641 8 C s
233 -4.406299 10 N s 136 -2.475589 6 C s
237 -2.252108 10 N s 171 -2.151071 7 C py
190 1.945608 8 C s 209 -1.577695 8 C dxy
250 1.554834 10 N dyy 168 1.517060 7 C pz
Vector 447 Occ=0.000000D+00 E= 5.847393D+00
MO Center= 4.4D+00, 1.8D+00, 2.6D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 1.719577 14 N s 399 1.372816 16 H s
375 -1.307460 15 O px 377 -1.117014 15 O pz
394 -1.089805 15 O dxz 371 0.846347 15 O px
378 -0.756645 15 O s 345 -0.722202 14 N s
404 -0.682684 16 H pz 373 0.667959 15 O pz
Vector 448 Occ=0.000000D+00 E= 6.002590D+00
MO Center= -1.2D+00, 1.8D+00, -1.7D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 1.770015 13 O px 477 1.462155 20 H s
313 -1.043220 13 O px 334 -1.041483 13 O dxx
318 -0.965836 13 O py 141 -0.902176 6 C px
97 -0.877057 4 C s 480 0.851970 20 H px
134 -0.828865 6 C py 68 0.808183 3 C s
Vector 449 Occ=0.000000D+00 E= 6.270266D+00
MO Center= -3.8D-01, -2.4D+00, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -2.326955 2 C dyz 38 2.116914 2 C pz
37 -1.992585 2 C py 68 -1.974576 3 C s
9 1.875989 1 O pz 35 1.712243 2 C s
8 -1.581137 1 O py 84 -1.555817 3 C dxz
169 -1.461113 7 C s 28 1.425191 1 O dyz
Vector 450 Occ=0.000000D+00 E= 6.435241D+00
MO Center= 3.5D+00, 2.5D+00, 3.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 2.034566 14 N pz 416 1.988859 17 O pz
436 -1.605461 17 O dzz 368 1.548030 14 N dzz
345 1.481785 14 N s 417 -1.403450 17 O s
420 1.188897 17 O pz 435 -1.167507 17 O dyz
352 1.010556 14 N pz 412 -1.015264 17 O pz
Vector 451 Occ=0.000000D+00 E= 6.490421D+00
MO Center= -3.5D+00, 4.0D-01, -7.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.537997 10 N dxy 194 -2.109306 8 C s
260 -1.810929 11 O py 259 1.716233 11 O px
277 -1.718439 11 O dxy 229 -1.623633 10 N s
266 1.622614 11 O s 250 -1.614347 10 N dyy
231 -1.568431 10 N py 230 1.485757 10 N px
Vector 452 Occ=0.000000D+00 E= 6.658175D+00
MO Center= 3.3D+00, 2.7D+00, 3.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 1.122579 17 O dxy 425 0.770133 17 O dxx
428 -0.657533 17 O dyy 429 0.572391 17 O dyz
432 -0.552571 17 O dxy 431 -0.381237 17 O dxx
450 -0.343027 18 C s 169 0.331321 7 C s
434 0.319387 17 O dyy 198 -0.295597 8 C s
Vector 453 Occ=0.000000D+00 E= 6.698466D+00
MO Center= 3.3D+00, 2.7D+00, 3.6D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 1.355482 17 O dxy 427 -0.770960 17 O dxz
432 -0.692784 17 O dxy 425 -0.575358 17 O dxx
428 0.559582 17 O dyy 433 0.412182 17 O dxz
364 0.307791 14 N dxy 434 -0.299340 17 O dyy
431 0.286373 17 O dxx 378 0.283146 15 O s
Vector 454 Occ=0.000000D+00 E= 6.714401D+00
MO Center= -3.7D+00, 5.0D-01, -6.8D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.082852 6 C s 271 -0.917662 11 O dxy
194 0.871130 8 C s 275 0.850120 11 O dzz
101 0.727753 4 C s 237 -0.675125 10 N s
274 -0.675453 11 O dyz 141 -0.607428 6 C px
165 -0.543462 7 C s 39 -0.524052 2 C s
Vector 455 Occ=0.000000D+00 E= 6.763661D+00
MO Center= -3.7D+00, 6.4D-01, -7.2D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 2.922554 10 N s 169 -1.867677 7 C s
272 1.376322 11 O dxz 165 -1.358357 7 C s
295 -1.360709 12 O s 136 1.315679 6 C s
72 1.232810 3 C s 140 -1.203568 6 C s
171 1.199385 7 C py 274 1.173763 11 O dyz
Vector 456 Occ=0.000000D+00 E= 6.783751D+00
MO Center= 4.3D+00, 1.8D+00, 2.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
390 1.274970 15 O dyz 388 0.768190 15 O dxz
396 -0.721577 15 O dyz 429 0.694814 17 O dyz
389 0.463420 15 O dyy 394 -0.435754 15 O dxz
391 -0.426506 15 O dzz 435 -0.422827 17 O dyz
427 0.402901 17 O dxz 395 -0.262499 15 O dyy
Vector 457 Occ=0.000000D+00 E= 6.805144D+00
MO Center= -4.4D-01, -2.6D+00, 7.4D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.203175 1 O dxy 20 1.060944 1 O dxz
165 0.914729 7 C s 198 -0.804340 8 C s
237 0.794295 10 N s 450 -0.793287 18 C s
446 -0.759767 18 C s 72 0.698668 3 C s
25 -0.659675 1 O dxy 26 -0.576020 1 O dxz
Vector 458 Occ=0.000000D+00 E= 6.830179D+00
MO Center= 4.5D+00, 1.6D+00, 2.3D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.130648 15 O dxy 386 0.787285 15 O dxx
389 -0.694500 15 O dyy 393 -0.693874 15 O dxy
390 0.541207 15 O dyz 392 -0.481239 15 O dxx
395 0.431061 15 O dyy 396 -0.329915 15 O dyz
388 -0.285981 15 O dxz 364 -0.186930 14 N dxy
Vector 459 Occ=0.000000D+00 E= 6.877714D+00
MO Center= -6.3D-01, -2.4D+00, 6.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.631780 4 C s 72 1.430026 3 C s
136 1.386575 6 C s 198 -1.348643 8 C s
446 1.267902 18 C s 169 -1.197876 7 C s
141 -1.090372 6 C px 194 1.006335 8 C s
68 -0.992942 3 C s 102 -0.864799 4 C px
Vector 460 Occ=0.000000D+00 E= 6.891390D+00
MO Center= 1.7D+00, 1.4D+00, 2.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 1.066170 17 O dyz 136 0.917851 6 C s
194 0.921911 8 C s 39 -0.852917 2 C s
165 -0.807724 7 C s 435 -0.766039 17 O dyz
427 0.661137 17 O dxz 69 -0.631741 3 C px
303 -0.594315 12 O dyz 390 -0.556096 15 O dyz
Vector 461 Occ=0.000000D+00 E= 6.892354D+00
MO Center= -9.6D-01, -1.7D-01, 7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -1.522259 8 C s 165 1.419959 7 C s
136 -1.289828 6 C s 39 1.237633 2 C s
69 0.971780 3 C px 303 0.910888 12 O dyz
68 -0.840539 3 C s 446 -0.702820 18 C s
429 0.688987 17 O dyz 98 -0.670719 4 C px
Vector 462 Occ=0.000000D+00 E= 6.933532D+00
MO Center= 3.5D+00, 2.5D+00, 3.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
427 1.388606 17 O dxz 378 1.231262 15 O s
433 -1.017537 17 O dxz 349 -0.831438 14 N s
350 -0.720028 14 N px 426 0.689647 17 O dxy
432 -0.499858 17 O dxy 430 0.489604 17 O dzz
387 0.475267 15 O dxy 399 -0.474515 16 H s
Vector 463 Occ=0.000000D+00 E= 6.942645D+00
MO Center= -2.5D+00, 1.6D-01, -8.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.916577 10 N s 97 1.770706 4 C s
68 -1.429574 3 C s 165 -1.331638 7 C s
39 1.154943 2 C s 330 1.029222 13 O dxz
42 -0.734869 2 C pz 161 0.732706 7 C s
69 0.709413 3 C px 300 -0.677188 12 O dxy
Vector 464 Occ=0.000000D+00 E= 6.946901D+00
MO Center= -2.1D+00, 7.0D-01, -1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 1.394549 13 O dxz 336 -0.897201 13 O dxz
300 0.864976 12 O dxy 291 0.855647 12 O s
194 -0.708719 8 C s 272 0.668227 11 O dxz
233 -0.642309 10 N s 97 0.609795 4 C s
306 -0.589083 12 O dxy 278 -0.473510 11 O dxz
Vector 465 Occ=0.000000D+00 E= 6.959859D+00
MO Center= -3.1D+00, 5.6D-01, -8.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.313216 6 C s 165 -2.130367 7 C s
97 -1.817949 4 C s 166 -1.119375 7 C px
274 -1.108717 11 O dyz 330 -0.830403 13 O dxz
280 0.778833 11 O dyz 272 0.745326 11 O dxz
139 0.695328 6 C pz 138 -0.675761 6 C py
Vector 466 Occ=0.000000D+00 E= 7.033241D+00
MO Center= -1.8D+00, -1.4D+00, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.348681 8 C s 165 -1.974114 7 C s
39 -1.772933 2 C s 136 1.384514 6 C s
197 1.257389 8 C pz 196 1.181789 8 C py
190 -1.093988 8 C s 237 -0.890214 10 N s
97 -0.843938 4 C s 215 0.847529 9 H s
Vector 467 Occ=0.000000D+00 E= 7.049653D+00
MO Center= -1.1D+00, -1.6D+00, 1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.928947 7 C s 233 -1.166098 10 N s
198 -0.874767 8 C s 136 -0.849284 6 C s
237 -0.842764 10 N s 97 0.821204 4 C s
23 -0.763242 1 O dzz 450 -0.740387 18 C s
332 0.713241 13 O dyz 21 0.707602 1 O dyy
Vector 468 Occ=0.000000D+00 E= 7.054781D+00
MO Center= 4.3D+00, 1.8D+00, 2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 1.911221 14 N s 417 -1.641726 17 O s
378 -1.406822 15 O s 352 1.090506 14 N pz
390 1.054332 15 O dyz 381 -0.982471 15 O pz
399 0.950984 16 H s 169 0.908244 7 C s
353 0.844803 14 N s 388 -0.841105 15 O dxz
Vector 469 Occ=0.000000D+00 E= 7.089523D+00
MO Center= -1.2D+00, 1.5D+00, -1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.343301 6 C s 97 -3.251814 4 C s
165 -2.736978 7 C s 320 -2.051533 13 O s
139 1.786161 6 C pz 450 1.529207 18 C s
198 1.440944 8 C s 194 1.416898 8 C s
72 -1.298462 3 C s 68 1.287847 3 C s
Vector 470 Occ=0.000000D+00 E= 7.104336D+00
MO Center= -1.5D+00, 8.1D-01, -1.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.584213 6 C s 194 4.872097 8 C s
165 -4.754772 7 C s 97 -3.005860 4 C s
139 1.701135 6 C pz 132 -1.603532 6 C s
68 1.508291 3 C s 332 -1.487823 13 O dyz
196 1.351989 8 C py 190 -1.343706 8 C s
Vector 471 Occ=0.000000D+00 E= 7.132688D+00
MO Center= 4.4D+00, 1.8D+00, 2.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 3.206724 15 O s 387 1.457701 15 O dxy
393 -1.238743 15 O dxy 399 -1.067128 16 H s
349 -0.986353 14 N s 381 0.957359 15 O pz
395 -0.709292 15 O dyy 390 -0.625010 15 O dyz
374 -0.600184 15 O s 380 0.602830 15 O py
Vector 472 Occ=0.000000D+00 E= 7.148319D+00
MO Center= -3.3D+00, -2.9D-02, -6.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.115620 10 N s 291 2.084746 12 O s
169 -1.177520 7 C s 266 -0.995809 11 O s
172 -0.980837 7 C pz 300 0.973745 12 O dxy
235 0.910612 10 N py 167 -0.889754 7 C py
140 -0.858475 6 C s 306 -0.810695 12 O dxy
Vector 473 Occ=0.000000D+00 E= 7.209657D+00
MO Center= 3.6D+00, 2.4D+00, 3.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 2.702384 17 O s 349 -1.699161 14 N s
378 1.354428 15 O s 420 -1.150278 17 O pz
429 -0.928020 17 O dyz 430 -0.858502 17 O dzz
352 -0.818944 14 N pz 388 -0.718709 15 O dxz
431 -0.676160 17 O dxx 399 -0.652073 16 H s
Vector 474 Occ=0.000000D+00 E= 7.259822D+00
MO Center= -5.7D-01, -2.5D+00, 6.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.950241 2 C dxz 194 1.860619 8 C s
446 1.711521 18 C s 68 -1.685200 3 C s
20 -1.429334 1 O dxz 72 1.421477 3 C s
26 1.355817 1 O dxz 169 -1.359395 7 C s
44 -1.341508 2 C px 54 -1.337659 2 C dxy
Vector 475 Occ=0.000000D+00 E= 7.295952D+00
MO Center= -5.9D-01, -2.4D+00, 5.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.216571 1 O s 194 -5.058071 8 C s
42 -3.410203 2 C pz 198 -3.397126 8 C s
68 -3.235665 3 C s 41 2.773105 2 C py
39 2.629380 2 C s 13 -2.346675 1 O pz
58 -2.099710 2 C dzz 56 -2.006712 2 C dyy
Vector 476 Occ=0.000000D+00 E= 7.307582D+00
MO Center= -1.1D+00, 1.7D+00, -1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.791353 13 O s 233 -1.955747 10 N s
72 1.722762 3 C s 165 1.618927 7 C s
322 -1.525027 13 O py 198 -1.477560 8 C s
329 1.329374 13 O dxy 132 -1.216012 6 C s
139 -1.203425 6 C pz 335 -1.195777 13 O dxy
Vector 477 Occ=0.000000D+00 E= 7.332208D+00
MO Center= -2.9D+00, -1.5D+00, -3.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 4.730655 12 O s 233 -3.349032 10 N s
450 -2.820461 18 C s 235 2.779856 10 N py
198 -2.654341 8 C s 165 2.445958 7 C s
262 -2.319057 11 O s 169 2.247322 7 C s
72 1.894767 3 C s 140 1.830260 6 C s
Vector 478 Occ=0.000000D+00 E= 7.385386D+00
MO Center= 3.4D+00, 1.4D+00, 1.9D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.064666 11 O s 399 1.787530 16 H s
394 -1.267849 15 O dxz 388 1.260783 15 O dxz
379 -1.179897 15 O px 378 -1.150411 15 O s
381 -1.045361 15 O pz 235 -0.922947 10 N py
194 -0.855315 8 C s 291 0.850795 12 O s
Vector 479 Occ=0.000000D+00 E= 7.386756D+00
MO Center= -2.1D+00, 1.9D-01, -9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.924898 11 O s 235 -2.150709 10 N py
291 2.138284 12 O s 136 -2.117776 6 C s
194 -1.980250 8 C s 233 -1.833377 10 N s
234 1.841897 10 N px 264 -1.690378 11 O py
263 1.643915 11 O px 10 -1.445860 1 O s
Vector 480 Occ=0.000000D+00 E= 7.485675D+00
MO Center= -3.1D+00, -1.1D+00, -4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.642349 7 C s 237 -4.488818 10 N s
262 -3.233810 11 O s 194 -3.149508 8 C s
198 -2.969503 8 C s 140 2.813708 6 C s
169 2.717922 7 C s 295 2.676977 12 O s
234 -2.483041 10 N px 291 2.292638 12 O s
Vector 481 Occ=0.000000D+00 E= 7.495012D+00
MO Center= -1.0D+00, 1.9D+00, -1.7D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
477 2.005472 20 H s 321 1.615841 13 O px
136 -1.459209 6 C s 233 -1.424588 10 N s
324 1.417582 13 O s 322 -1.406895 13 O py
334 -1.236448 13 O dxx 68 1.220267 3 C s
328 1.121539 13 O dxx 198 1.072175 8 C s
Vector 482 Occ=0.000000D+00 E= 8.671775D+00
MO Center= 5.3D-01, -5.3D-01, -9.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.967744 3 C s 93 4.577879 4 C s
68 4.538823 3 C s 97 3.793484 4 C s
76 -2.331545 3 C dxx 79 -2.313449 3 C dyy
81 -2.322809 3 C dzz 105 -2.126150 4 C dxx
108 -2.083274 4 C dyy 110 -2.090809 4 C dzz
Vector 483 Occ=0.000000D+00 E= 8.749209D+00
MO Center= -1.6D+00, -6.0D-01, -1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.844229 7 C s 161 5.255498 7 C s
194 4.367297 8 C s 176 -2.575784 7 C dyy
190 2.583621 8 C s 173 -2.537634 7 C dxx
178 -2.549242 7 C dzz 136 2.490571 6 C s
132 2.215169 6 C s 182 -2.125329 7 C dyy
Vector 484 Occ=0.000000D+00 E= 8.813226D+00
MO Center= -1.1D+00, -4.1D-01, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.188100 6 C s 194 -6.622399 8 C s
132 3.885324 6 C s 39 3.265810 2 C s
190 -3.081289 8 C s 97 -2.620391 4 C s
153 -2.629110 6 C dyy 155 -2.597424 6 C dzz
150 -2.581038 6 C dxx 147 -2.447429 6 C dyy
Vector 485 Occ=0.000000D+00 E= 8.832087D+00
MO Center= 1.9D+00, -1.2D+00, 6.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 7.287494 18 C s 442 6.330820 18 C s
457 -3.114647 18 C dyy 459 -3.111388 18 C dzz
454 -3.086299 18 C dxx 198 2.803290 8 C s
72 -2.593574 3 C s 463 -2.570115 18 C dyy
465 -2.526645 18 C dzz 460 -2.485776 18 C dxx
Vector 486 Occ=0.000000D+00 E= 8.850484D+00
MO Center= -4.6D-01, -1.6D+00, -3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.025367 2 C s 35 5.775144 2 C s
52 -2.819857 2 C dzz 50 -2.798384 2 C dyy
47 -2.758297 2 C dxx 194 2.668625 8 C s
58 -2.332616 2 C dzz 56 -2.263672 2 C dyy
53 -2.250735 2 C dxx 190 1.771362 8 C s
Vector 487 Occ=0.000000D+00 E= 8.905796D+00
MO Center= -1.4D+00, -6.8D-01, -1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.141300 7 C s 194 -7.737139 8 C s
136 -7.214779 6 C s 190 -2.588126 8 C s
161 2.558599 7 C s 213 2.309165 8 C dzz
208 2.179958 8 C dxx 211 2.169001 8 C dyy
179 -2.153927 7 C dxx 184 -2.131887 7 C dzz
Vector 488 Occ=0.000000D+00 E= 8.984349D+00
MO Center= 3.9D-01, -6.0D-01, -9.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.030449 3 C s 97 -7.437060 4 C s
39 -5.125972 2 C s 136 4.124532 6 C s
64 3.357602 3 C s 93 -3.306170 4 C s
446 -3.270850 18 C s 194 3.075001 8 C s
165 -2.173084 7 C s 111 2.115621 4 C dxx
Vector 489 Occ=0.000000D+00 E= 1.260617D+01
MO Center= 3.4D+00, 2.3D+00, 2.5D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 7.203278 14 N s 349 5.780373 14 N s
357 -3.227165 14 N dxx 360 -3.219969 14 N dyy
362 -3.193178 14 N dzz 366 -2.394434 14 N dyy
363 -2.381241 14 N dxx 368 -2.302637 14 N dzz
341 -1.853518 14 N s 421 -1.393137 17 O s
Vector 490 Occ=0.000000D+00 E= 1.272658D+01
MO Center= -3.0D+00, -2.0D-01, -9.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.768963 10 N s 229 6.553534 10 N s
241 -3.236256 10 N dxx 244 -3.227809 10 N dyy
246 -3.240759 10 N dzz 250 -2.820738 10 N dyy
252 -2.817045 10 N dzz 247 -2.699311 10 N dxx
169 2.257799 7 C s 237 -2.196891 10 N s
Vector 491 Occ=0.000000D+00 E= 1.759658D+01
MO Center= 4.4D+00, 1.8D+00, 2.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 7.171240 15 O s 378 5.624985 15 O s
382 -3.622818 15 O s 353 3.351576 14 N s
386 -3.044817 15 O dxx 389 -3.051389 15 O dyy
391 -3.044752 15 O dzz 413 2.952482 17 O s
417 2.689055 17 O s 392 -2.470695 15 O dxx
Vector 492 Occ=0.000000D+00 E= 1.771886D+01
MO Center= 3.4D+00, 2.5D+00, 3.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 7.064064 17 O s 417 6.266705 17 O s
421 -4.324566 17 O s 374 -3.044367 15 O s
425 -3.045440 17 O dxx 428 -3.045244 17 O dyy
430 -3.049946 17 O dzz 431 -2.531044 17 O dxx
434 -2.523206 17 O dyy 353 2.444222 14 N s
Vector 493 Occ=0.000000D+00 E= 1.781473D+01
MO Center= -4.4D-01, -2.4D+00, 6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.793471 1 O s 6 7.164854 1 O s
194 -3.223666 8 C s 18 -3.196695 1 O dxx
21 -3.199612 1 O dyy 23 -3.205052 1 O dzz
24 -2.817476 1 O dxx 27 -2.763885 1 O dyy
29 -2.736335 1 O dzz 68 -2.125457 3 C s
Vector 494 Occ=0.000000D+00 E= 1.784274D+01
MO Center= -1.3D+00, 1.5D+00, -1.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 6.834824 13 O s 320 6.277488 13 O s
237 -3.355902 10 N s 324 -3.175822 13 O s
136 -3.069264 6 C s 331 -2.999748 13 O dyy
333 -3.002229 13 O dzz 328 -2.979844 13 O dxx
334 -2.561504 13 O dxx 337 -2.556545 13 O dyy
Vector 495 Occ=0.000000D+00 E= 1.787697D+01
MO Center= -3.1D+00, 6.8D-02, -6.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 9.252504 10 N s 266 -6.164703 11 O s
262 6.018884 11 O s 258 5.491601 11 O s
291 4.663599 12 O s 287 4.165832 12 O s
169 -3.563799 7 C s 140 -3.330275 6 C s
171 3.188842 7 C py 165 3.080173 7 C s
Vector 496 Occ=0.000000D+00 E= 1.790539D+01
MO Center= -3.2D+00, -7.9D-01, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 6.781616 12 O s 287 5.810006 12 O s
266 5.652149 11 O s 295 -5.523807 12 O s
262 -5.064533 11 O s 171 4.900217 7 C py
198 4.405587 8 C s 239 -4.330294 10 N py
258 -4.268923 11 O s 101 -2.747382 4 C s
Vector 497 Occ=0.000000D+00 E= 3.504356D+01
MO Center= 2.6D-01, -7.4D-01, -8.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.036665 4 C s 136 3.806233 6 C s
64 3.763464 3 C s 39 3.686130 2 C s
194 3.699730 8 C s 93 3.540430 4 C s
68 3.232964 3 C s 60 -2.620426 3 C s
89 -2.409612 4 C s 442 2.417326 18 C s
Vector 498 Occ=0.000000D+00 E= 3.554968D+01
MO Center= 1.7D+00, -1.2D+00, -3.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 9.223440 18 C s 442 5.220809 18 C s
68 -4.907406 3 C s 438 -4.258740 18 C s
463 -2.825135 18 C dyy 460 -2.792432 18 C dxx
465 -2.742001 18 C dzz 457 -2.614586 18 C dyy
459 -2.612051 18 C dzz 454 -2.575918 18 C dxx
Vector 499 Occ=0.000000D+00 E= 3.588430D+01
MO Center= -3.5D-01, -1.2D+00, -6.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.873777 4 C s 39 -4.781928 2 C s
136 -4.583105 6 C s 35 -4.217429 2 C s
194 3.630728 8 C s 31 3.234268 2 C s
68 -3.126442 3 C s 93 2.669005 4 C s
89 -2.373140 4 C s 165 2.292360 7 C s
Vector 500 Occ=0.000000D+00 E= 3.598458D+01
MO Center= -9.8D-01, -9.5D-01, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.031029 8 C s 190 4.182019 8 C s
68 -3.649723 3 C s 186 -2.977850 8 C s
161 2.904127 7 C s 165 2.762299 7 C s
93 -2.597027 4 C s 39 2.395090 2 C s
136 2.328239 6 C s 97 -1.991642 4 C s
Vector 501 Occ=0.000000D+00 E= 3.621677D+01
MO Center= -6.2D-01, 1.8D-02, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.205743 6 C s 132 4.325317 6 C s
194 -4.266808 8 C s 128 -3.820672 6 C s
68 -3.718107 3 C s 150 -3.038848 6 C dxx
165 -2.938728 7 C s 153 -2.726931 6 C dyy
155 -2.647229 6 C dzz 198 -2.549791 8 C s
Vector 502 Occ=0.000000D+00 E= 3.625397D+01
MO Center= -1.8D-01, -8.5D-01, -8.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.586727 3 C s 39 5.427298 2 C s
97 4.808843 4 C s 165 -4.402215 7 C s
194 4.343052 8 C s 136 -2.971304 6 C s
35 2.934859 2 C s 64 -2.581197 3 C s
31 -2.428593 2 C s 237 2.387267 10 N s
Vector 503 Occ=0.000000D+00 E= 3.662589D+01
MO Center= -1.5D+00, -7.7D-01, -1.3D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.809426 7 C s 194 -6.670994 8 C s
161 4.212529 7 C s 157 -3.609150 7 C s
39 3.250166 2 C s 237 -2.966601 10 N s
182 -2.695970 7 C dyy 179 -2.525741 7 C dxx
184 -2.533415 7 C dzz 68 -2.439157 3 C s
Vector 504 Occ=0.000000D+00 E= 5.005004D+01
MO Center= 3.4D+00, 2.3D+00, 2.5D+00, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 6.670810 14 N s 345 5.600990 14 N s
341 -4.407197 14 N s 340 2.628641 14 N s
357 -2.550054 14 N dxx 360 -2.548254 14 N dyy
362 -2.512988 14 N dzz 363 -2.480353 14 N dxx
366 -2.472076 14 N dyy 368 -2.288407 14 N dzz
Vector 505 Occ=0.000000D+00 E= 5.109121D+01
MO Center= -3.0D+00, -1.9D-01, -9.3D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 9.930799 10 N s 229 5.112727 10 N s
225 -4.509209 10 N s 169 3.312072 7 C s
250 -3.038712 10 N dyy 252 -2.990169 10 N dzz
247 -2.848719 10 N dxx 237 -2.772941 10 N s
246 -2.663366 10 N dzz 224 2.649762 10 N s
Vector 506 Occ=0.000000D+00 E= 6.688488D+01
MO Center= 4.5D+00, 1.6D+00, 2.3D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 5.781770 15 O s 374 5.267379 15 O s
370 -4.245213 15 O s 382 -3.908778 15 O s
353 2.933944 14 N s 369 2.659664 15 O s
392 -2.360869 15 O dxx 395 -2.346348 15 O dyy
397 -2.335843 15 O dzz 386 -2.285399 15 O dxx
Vector 507 Occ=0.000000D+00 E= 6.714076D+01
MO Center= 3.3D+00, 2.6D+00, 3.6D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 6.700168 17 O s 413 5.191738 17 O s
421 -5.005679 17 O s 409 -4.267453 17 O s
353 3.385221 14 N s 408 2.663374 17 O s
431 -2.456541 17 O dxx 434 -2.450479 17 O dyy
436 -2.410160 17 O dzz 425 -2.315926 17 O dxx
Vector 508 Occ=0.000000D+00 E= 6.757843D+01
MO Center= -4.3D-01, -2.5D+00, 7.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.072039 1 O s 6 4.946577 1 O s
2 -4.272710 1 O s 194 -3.315185 8 C s
1 2.655585 1 O s 24 -2.636277 1 O dxx
27 -2.596384 1 O dyy 29 -2.575169 1 O dzz
68 -2.392711 3 C s 18 -2.328092 1 O dxx
Vector 509 Occ=0.000000D+00 E= 6.780782D+01
MO Center= -2.0D+00, 1.2D+00, -1.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 5.718780 10 N s 266 -5.615181 11 O s
320 -5.287924 13 O s 262 5.043484 11 O s
316 -3.966682 13 O s 312 3.300483 13 O s
258 3.208190 11 O s 136 2.843846 6 C s
324 2.850315 13 O s 169 -2.803728 7 C s
Vector 510 Occ=0.000000D+00 E= 6.798012D+01
MO Center= -2.7D+00, 1.1D+00, -1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 7.859960 11 O s 237 -6.810254 10 N s
262 -6.718113 11 O s 320 -4.724537 13 O s
258 -3.829079 11 O s 136 3.365067 6 C s
254 3.355590 11 O s 239 -3.262961 10 N py
316 -3.264214 13 O s 312 2.771055 13 O s
Vector 511 Occ=0.000000D+00 E= 6.829974D+01
MO Center= -3.0D+00, -1.5D+00, -3.2D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 8.541750 12 O s 237 7.079470 10 N s
171 6.857161 7 C py 295 -6.508680 12 O s
198 6.381315 8 C s 287 5.000058 12 O s
140 -4.932019 6 C s 169 -4.622164 7 C s
283 -4.364750 12 O s 172 -3.523045 7 C pz
center of mass
--------------
x = -0.07808458 y = 0.01563081 z = 0.03547380
moments of inertia (a.u.)
------------------
4261.846737603771 -1462.805737208372 -2461.788495844060
-1462.805737208372 7089.264167001520 -866.045871342035
-2461.788495844060 -866.045871342035 6976.464074340232
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -56.000000 -56.000000 112.000000
1 1 0 0 2.570733 1.285366 1.285366 -0.000000
1 0 1 0 -0.065529 -0.032765 -0.032765 0.000000
1 0 0 1 -1.790171 -0.895085 -0.895085 -0.000000
2 2 0 0 -63.817819 -1303.450239 -1303.450239 2543.082660
2 1 1 0 -0.052828 -365.990150 -365.990150 731.927473
2 1 0 1 11.606710 -630.444762 -630.444762 1272.496233
2 0 2 0 -71.431765 -573.387107 -573.387107 1075.342449
2 0 1 1 5.918508 -215.531789 -215.531789 436.982086
2 0 0 2 -53.851737 -600.019228 -600.019228 1146.186719
Task times cpu: 97.2s wall: 97.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-191242.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 56 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.32720954125321633
Task times cpu: 1.1s wall: 1.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-191242.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 57 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.47947199211259089
Task times cpu: 1.0s wall: 1.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 58
current total bytes 0 0
maximum total bytes 189128 59532632
maximum total K-bytes 190 59533
maximum total M-bytes 1 60
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 99.8s wall: 99.8s
SLURM_JOB_ID: 300219
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
300219 eric.bylaska bsc120c 1 611 20.367
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME