Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=73399
bylaska@archive.emsl.pnl.gov:chemdb2/89/74/tifany-154107.out00-805893-2022-5-7-15:55:3
argument 1 = /people/bylaska/Work/SNWC/tifany-154107-perm/tifany-154107.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-154107-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-154107-perm
######################### START NWCHEM INPUT DECK - NWJOB 763351 ########################
#
# queue_nwchem_JobId: 6275dd1d795ad326e778d29a
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-154107.nw
#nwchem_output tifany-154107.out00
#nwchem_done tifany-154107.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-154107-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 154107 ########################
#
# NWChemJobId: 6270cd97c4707f81e110ac16
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon May 2 23:36:49 2022
# - adding tag osmiles:O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C:osmiles to input deck.
#
# - pubchem_synonyms = ['2,4,6-TRINITROTOLUENE', 'Trinitrotoluene', 'Trotyl', '2-Methyl-1,3,5-trinitrobenzene', '118-96-7', 's-Trinitrotoluol', 's-Trinitrotoluene', 'Tolite', 'Tritol', 'sym-Trinitrotoluol', 'trinitrotoluol', 'Trojnitrotoluen', 'Gradetol'
#
# - queue_number = 154107
# - mformula = C7H5N3O6
# - name = CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
# - smiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C
# - csmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C
# - InChI = InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
# - InChIKey = SPSSULHKWOKEEL-UHFFFAOYSA-N
# - pubchem_cid = 8376
# - pubchem_smiles = CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
# - pubchem_iupac = 2-methyl-1,3,5-trinitrobenzene
# - pubchem_synonym0 = 2,4,6-TRINITROTOLUENE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO-SMD:o-cresol
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H
#
#
# \
# \ H
# \ __
# \ __/
# \ _/
# O H ___________/ O
# |
# |
# |
# | | | | |
# | | | | |
# | | | | |
# | | | | |
# |
# |
# N __ N
# __ \_ _/ \_ _/ _
# ___/ _ \_ __/ __ \_ _/ \___
# _/ \_ __/ __/ \__ _/ \_
# __/ \_ _/ __/ \_ _/ \_
# O _/ _/ \__ \ O
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | __ | |
# |_ \__ _
# _/ \_ \__ _/ \_
# __/ \__ \_ _/ \__
# __/ \__ __/ \__
# \_ _/
# H \__/ H
# |
# |
# |
# |
# |
# |
#
#
# N
# _/
# _/ _/ \_
# / _/ \_ \_
# / \_ \
# O \ O
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1"
#
#vtag= osmiles:O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C:osmiles
echo
start dft-b3lyp-154107
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
H 1.077632 -0.037825 2.326395
C 0.563927 -0.021625 1.378844
C -0.815583 0.028878 1.320545
C -1.483467 0.081713 0.112252
H -2.558984 0.145311 0.076604
C -0.733353 0.051938 -1.050914
C 0.668428 -0.006411 -1.081003
C 1.267846 -0.048959 0.187190
C 1.461240 0.060628 -2.357043
H 1.649117 -0.941083 -2.741427
H 0.921260 0.609317 -3.122201
H 2.423879 0.534304 -2.192493
N 2.740342 -0.138027 0.320935
O 3.255437 0.519346 1.212408
O 3.330021 -0.881285 -0.449135
N -1.512590 0.076399 -2.310359
O -2.489342 0.809317 -2.342203
O -1.140686 -0.656210 -3.214876
N -1.592610 0.037625 2.577367
O -0.962306 -0.008791 3.622899
O -2.809542 0.090464 2.480906
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
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
cosmo
do_cosmo_smd .true.
solvent o-cresol
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-154107.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
58
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-154107.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
59
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 154107 ########################
# queue_name: nwchem :queue_name
# label:tifany-154107.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-154107 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-154107:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 763351 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node122.local
program = /scratch/nwchem
date = Sat May 7 00:14:37 2022
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-154107-perm/tifany-154107.nw
prefix = dft-b3lyp-154107.
data base = /people/bylaska/Work/SNWC/tifany-154107-perm/dft-b3lyp-154107.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-154107-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-154107-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
---------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.07761664 -0.03783968 2.32638037
2 C 6.0000 0.56391164 -0.02163968 1.37882937
3 C 6.0000 -0.81559836 0.02886332 1.32053037
4 C 6.0000 -1.48348236 0.08169832 0.11223737
5 H 1.0000 -2.55899936 0.14529632 0.07658937
6 C 6.0000 -0.73336836 0.05192332 -1.05092863
7 C 6.0000 0.66841264 -0.00642568 -1.08101763
8 C 6.0000 1.26783064 -0.04897368 0.18717537
9 C 6.0000 1.46122464 0.06061332 -2.35705763
10 H 1.0000 1.64910164 -0.94109768 -2.74144163
11 H 1.0000 0.92124464 0.60930232 -3.12221563
12 H 1.0000 2.42386364 0.53428932 -2.19250763
13 N 7.0000 2.74032664 -0.13804168 0.32092037
14 O 8.0000 3.25542164 0.51933132 1.21239337
15 O 8.0000 3.33000564 -0.88129968 -0.44914963
16 N 7.0000 -1.51260536 0.07638432 -2.31037363
17 O 8.0000 -2.48935736 0.80930232 -2.34221763
18 O 8.0000 -1.14070136 -0.65622468 -3.21489063
19 N 7.0000 -1.59262536 0.03761032 2.57735237
20 O 8.0000 -0.96232136 -0.00880568 3.62288437
21 O 8.0000 -2.80955736 0.09044932 2.48089137
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1100.6157972166
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.07796
2 Stretch 2 3 1.38166
3 Stretch 2 8 1.38430
4 Stretch 3 4 1.38161
5 Stretch 3 19 1.47765
6 Stretch 4 5 1.07799
7 Stretch 4 6 1.38438
8 Stretch 6 7 1.40332
9 Stretch 6 16 1.48122
10 Stretch 7 8 1.40336
11 Stretch 7 9 1.50377
12 Stretch 8 13 1.48124
13 Stretch 9 10 1.08925
14 Stretch 9 11 1.08541
15 Stretch 9 12 1.08541
16 Stretch 13 14 1.22155
17 Stretch 13 15 1.22195
18 Stretch 16 17 1.22157
19 Stretch 16 18 1.22196
20 Stretch 19 20 1.22171
21 Stretch 19 21 1.22189
22 Bend 1 2 3 120.89370
23 Bend 1 2 8 120.93505
24 Bend 2 3 4 121.39649
25 Bend 2 3 19 119.29857
26 Bend 2 8 7 124.06450
27 Bend 2 8 13 115.40162
28 Bend 3 2 8 118.17119
29 Bend 3 4 5 120.89603
30 Bend 3 4 6 118.16771
31 Bend 3 19 20 117.15355
32 Bend 3 19 21 117.18264
33 Bend 4 3 19 119.30306
34 Bend 4 6 7 124.06663
35 Bend 4 6 16 115.40421
36 Bend 5 4 6 120.93624
37 Bend 6 7 8 114.11357
38 Bend 6 7 9 122.88672
39 Bend 6 16 17 116.91830
40 Bend 6 16 18 117.34697
41 Bend 7 6 16 120.52789
42 Bend 7 8 13 120.53257
43 Bend 7 9 10 110.44966
44 Bend 7 9 11 111.00470
45 Bend 7 9 12 111.00160
46 Bend 8 7 9 122.88746
47 Bend 8 13 14 116.91832
48 Bend 8 13 15 117.34819
49 Bend 10 9 11 107.57340
50 Bend 10 9 12 107.56901
51 Bend 11 9 12 109.11608
52 Bend 14 13 15 125.71498
53 Bend 17 16 18 125.71621
54 Bend 20 19 21 125.66380
55 Torsion 1 2 3 4 178.46044
56 Torsion 1 2 3 19 -1.03667
57 Torsion 1 2 8 7 -178.81881
58 Torsion 1 2 8 13 1.59669
59 Torsion 2 3 4 5 -178.48618
60 Torsion 2 3 4 6 1.45671
61 Torsion 2 3 19 20 -0.40962
62 Torsion 2 3 19 21 179.59968
63 Torsion 2 8 7 6 -0.70856
64 Torsion 2 8 7 9 175.53801
65 Torsion 2 8 13 14 -39.82044
66 Torsion 2 8 13 15 138.70518
67 Torsion 3 2 8 7 1.09320
68 Torsion 3 2 8 13 -178.49130
69 Torsion 3 4 6 7 -1.10414
70 Torsion 3 4 6 16 178.48571
71 Torsion 4 3 2 8 -1.45161
72 Torsion 4 3 19 20 -179.91737
73 Torsion 4 3 19 21 0.09193
74 Torsion 4 6 7 8 0.71418
75 Torsion 4 6 7 9 -175.53242
76 Torsion 4 6 16 17 39.83695
77 Torsion 4 6 16 18 -138.68811
78 Torsion 5 4 3 19 1.01091
79 Torsion 5 4 6 7 178.83872
80 Torsion 5 4 6 16 -1.57143
81 Torsion 6 4 3 19 -179.04620
82 Torsion 6 7 8 13 178.85570
83 Torsion 6 7 9 10 -92.06770
84 Torsion 6 7 9 11 27.16401
85 Torsion 6 7 9 12 148.70807
86 Torsion 7 6 16 17 -140.55748
87 Torsion 7 6 16 18 40.91746
88 Torsion 7 8 13 14 140.57917
89 Torsion 7 8 13 15 -40.89522
90 Torsion 8 2 3 19 179.05128
91 Torsion 8 7 6 16 -178.85571
92 Torsion 8 7 9 10 92.01251
93 Torsion 8 7 9 11 -148.75578
94 Torsion 8 7 9 12 -27.21172
95 Torsion 9 7 6 16 4.89769
96 Torsion 9 7 8 13 -4.89773
XYZ format geometry
-------------------
21
geometry
H 1.07761664 -0.03783968 2.32638037
C 0.56391164 -0.02163968 1.37882937
C -0.81559836 0.02886332 1.32053037
C -1.48348236 0.08169832 0.11223737
H -2.55899936 0.14529632 0.07658937
C -0.73336836 0.05192332 -1.05092863
C 0.66841264 -0.00642568 -1.08101763
C 1.26783064 -0.04897368 0.18717537
C 1.46122464 0.06061332 -2.35705763
H 1.64910164 -0.94109768 -2.74144163
H 0.92124464 0.60930232 -3.12221563
H 2.42386364 0.53428932 -2.19250763
N 2.74032664 -0.13804168 0.32092037
O 3.25542164 0.51933132 1.21239337
O 3.33000564 -0.88129968 -0.44914963
N -1.51260536 0.07638432 -2.31037363
O -2.48935736 0.80930232 -2.34221763
O -1.14070136 -0.65622468 -3.21489063
N -1.59262536 0.03761032 2.57735237
O -0.96232136 -0.00880568 3.62288437
O -2.80955736 0.09044932 2.48089137
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 H | 2.03706 | 1.07796
3 C | 2 C | 2.61097 | 1.38166
4 C | 3 C | 2.61085 | 1.38161
5 H | 4 C | 2.03710 | 1.07799
6 C | 4 C | 2.61610 | 1.38438
7 C | 6 C | 2.65189 | 1.40332
8 C | 2 C | 2.61595 | 1.38430
8 C | 7 C | 2.65197 | 1.40336
9 C | 7 C | 2.84171 | 1.50377
10 H | 9 C | 2.05839 | 1.08925
11 H | 9 C | 2.05112 | 1.08541
12 H | 9 C | 2.05113 | 1.08541
13 N | 8 C | 2.79913 | 1.48124
14 O | 13 N | 2.30840 | 1.22155
15 O | 13 N | 2.30915 | 1.22195
16 N | 6 C | 2.79910 | 1.48122
17 O | 16 N | 2.30843 | 1.22157
18 O | 16 N | 2.30916 | 1.22196
19 N | 3 C | 2.79235 | 1.47765
20 O | 19 N | 2.30870 | 1.22171
21 O | 19 N | 2.30904 | 1.22189
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 H | 2 C | 3 C | 120.89
1 H | 2 C | 8 C | 120.94
3 C | 2 C | 8 C | 118.17
2 C | 3 C | 4 C | 121.40
2 C | 3 C | 19 N | 119.30
4 C | 3 C | 19 N | 119.30
3 C | 4 C | 5 H | 120.90
3 C | 4 C | 6 C | 118.17
5 H | 4 C | 6 C | 120.94
4 C | 6 C | 7 C | 124.07
4 C | 6 C | 16 N | 115.40
7 C | 6 C | 16 N | 120.53
6 C | 7 C | 8 C | 114.11
6 C | 7 C | 9 C | 122.89
8 C | 7 C | 9 C | 122.89
2 C | 8 C | 7 C | 124.06
2 C | 8 C | 13 N | 115.40
7 C | 8 C | 13 N | 120.53
7 C | 9 C | 10 H | 110.45
7 C | 9 C | 11 H | 111.00
7 C | 9 C | 12 H | 111.00
10 H | 9 C | 11 H | 107.57
10 H | 9 C | 12 H | 107.57
11 H | 9 C | 12 H | 109.12
8 C | 13 N | 14 O | 116.92
8 C | 13 N | 15 O | 117.35
14 O | 13 N | 15 O | 125.71
6 C | 16 N | 17 O | 116.92
6 C | 16 N | 18 O | 117.35
17 O | 16 N | 18 O | 125.72
3 C | 19 N | 20 O | 117.15
3 C | 19 N | 21 O | 117.18
20 O | 19 N | 21 O | 125.66
------------------------------------------------------------------------------
number of included internuclear angles: 33
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
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
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91 92 93 94 95
96
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.07761664 -0.03783968 2.32638037
2 C 6.0000 0.56391164 -0.02163968 1.37882937
3 C 6.0000 -0.81559836 0.02886332 1.32053037
4 C 6.0000 -1.48348236 0.08169832 0.11223737
5 H 1.0000 -2.55899936 0.14529632 0.07658937
6 C 6.0000 -0.73336836 0.05192332 -1.05092863
7 C 6.0000 0.66841264 -0.00642568 -1.08101763
8 C 6.0000 1.26783064 -0.04897368 0.18717537
9 C 6.0000 1.46122464 0.06061332 -2.35705763
10 H 1.0000 1.64910164 -0.94109768 -2.74144163
11 H 1.0000 0.92124464 0.60930232 -3.12221563
12 H 1.0000 2.42386364 0.53428932 -2.19250763
13 N 7.0000 2.74032664 -0.13804168 0.32092037
14 O 8.0000 3.25542164 0.51933132 1.21239337
15 O 8.0000 3.33000564 -0.88129968 -0.44914963
16 N 7.0000 -1.51260536 0.07638432 -2.31037363
17 O 8.0000 -2.48935736 0.80930232 -2.34221763
18 O 8.0000 -1.14070136 -0.65622468 -3.21489063
19 N 7.0000 -1.59262536 0.03761032 2.57735237
20 O 8.0000 -0.96232136 -0.00880568 3.62288437
21 O 8.0000 -2.80955736 0.09044932 2.48089137
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1100.6157972166
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 116
Alpha electrons : 58
Beta electrons : 58
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: 514
number of shells: 206
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1009
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09303E-07
Largest S eigenvalue : 4.58347E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.09D-07 8.17D-07 9.22D-07 9.79D-07 2.94D-06 4.58D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -877.77353429
Non-variational initial energy
------------------------------
Total energy = -886.646811
1-e energy = -3389.213027
2-e energy = 1401.950418
HOMO = -0.293646
LUMO = -0.088449
Time after variat. SCF: 14.1
Time prior to 1st pass: 14.1
Grid integrated density: 115.919724900871
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247420
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -883.4483664653 -1.98D+03 3.69D+01 1.25D+01 25.2
Grid integrated density: 116.000284466406
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -869.7996931976 1.36D+01 3.50D-02 1.37D+03 38.7
Grid integrated density: 116.000284444620
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 3 -870.0932441050 -2.94D-01 1.04D-01 1.34D+03 52.2
Grid integrated density: 116.000284850659
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -870.5576110662 -4.64D-01 1.54D-01 1.40D+03 66.0
Grid integrated density: 116.000285212314
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -871.5805622221 -1.02D+00 3.04D-02 1.29D+03 79.6
Grid integrated density: 116.000285621343
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -872.3879776368 -8.07D-01 9.03D-03 1.26D+03 92.8
Grid integrated density: 116.000286145410
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -872.5497380584 -1.62D-01 2.43D-03 1.27D+03 106.4
Grid integrated density: 116.000286137621
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -872.6023009669 -5.26D-02 5.11D-03 1.27D+03 120.0
Grid integrated density: 116.000285945066
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 9 -872.6432821580 -4.10D-02 4.54D-03 1.27D+03 134.0
Grid integrated density: 116.000283954983
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -872.6340051129 9.28D-03 3.70D+01 1.28D+03 148.0
d= 0,ls=0.5,diis 11 -885.0080997354 -1.24D+01 4.70D-03 3.94D+00 159.1
d= 0,ls=0.5,diis 12 -885.1312446433 -1.23D-01 1.89D-03 2.73D+00 170.4
d= 0,ls=0.5,diis 13 -885.3156619094 -1.84D-01 6.05D-04 2.67D-01 181.2
d= 0,ls=0.5,diis 14 -885.3385968942 -2.29D-02 2.83D-04 2.42D-02 192.3
d= 0,ls=0.5,diis 15 -885.3414455510 -2.85D-03 1.09D-04 1.91D-03 203.2
d= 0,ls=0.5,diis 16 -885.3418180858 -3.73D-04 5.65D-05 3.53D-04 214.0
d= 0,ls=0.5,diis 17 -885.3419094931 -9.14D-05 3.95D-05 7.60D-05 224.7
d= 0,ls=0.5,diis 18 -885.3419382510 -2.88D-05 2.70D-05 3.01D-05 235.9
d= 0,ls=0.5,diis 19 -885.3419494462 -1.12D-05 1.52D-05 1.73D-05 246.9
d= 0,ls=0.5,diis 20 -885.3419546103 -5.16D-06 8.40D-06 8.52D-06 258.2
d= 0,ls=0.5,diis 21 -885.3419569378 -2.33D-06 4.66D-06 3.68D-06 269.3
d= 0,ls=0.5,diis 22 -885.3419579563 -1.02D-06 2.70D-06 1.77D-06 281.0
d= 0,ls=0.5,diis 23 -885.3419583943 -4.38D-07 1.63D-06 1.08D-06 292.1
Total DFT energy = -885.341958617172
One electron energy = -3391.745715621166
Coulomb energy = 1517.735443983297
Exchange-Corr. energy = -111.947484195945
Nuclear repulsion energy = 1100.615797216643
Numeric. integr. density = 116.000046434980
Total iterative time = 288.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920658D+01
MO Center= -1.1D+00, -6.6D-01, -3.2D+00, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.552471 18 O s 400 0.463079 18 O s
412 -0.052264 18 O s 408 0.044073 18 O s
354 0.030686 16 N s
Vector 2 Occ=2.000000D+00 E=-1.920657D+01
MO Center= 3.3D+00, -8.8D-01, -4.5D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.552465 15 O s 313 0.463075 15 O s
325 -0.052203 15 O s 321 0.044077 15 O s
267 0.030653 13 N s
Vector 3 Occ=2.000000D+00 E=-1.920619D+01
MO Center= -2.5D+00, 8.1D-01, -2.3D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.552468 17 O s 371 0.463121 17 O s
383 -0.049287 17 O s 379 0.043007 17 O s
354 0.031164 16 N s
Vector 4 Occ=2.000000D+00 E=-1.920619D+01
MO Center= 3.3D+00, 5.2D-01, 1.2D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.552463 14 O s 284 0.463116 14 O s
296 -0.049167 14 O s 292 0.042996 14 O s
267 0.031232 13 N s
Vector 5 Occ=2.000000D+00 E=-1.920205D+01
MO Center= -9.8D-01, -8.1D-03, 3.6D+00, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.550738 20 O s 458 0.461607 20 O s
470 -0.058898 20 O s 486 -0.046462 21 O s
466 0.045303 20 O s 487 -0.038877 21 O s
441 0.035500 19 N s 442 0.026160 19 N px
Vector 6 Occ=2.000000D+00 E=-1.920196D+01
MO Center= -2.8D+00, 9.0D-02, 2.5D+00, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.550736 21 O s 487 0.461617 21 O s
499 -0.056096 21 O s 457 0.046440 20 O s
495 0.044529 21 O s 441 0.042051 19 N s
458 0.038992 20 O s 442 -0.027609 19 N px
Vector 7 Occ=2.000000D+00 E=-1.459913D+01
MO Center= 2.3D+00, -1.2D-01, 5.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.530225 13 N s 255 0.433834 13 N s
341 0.177906 16 N s 342 0.145541 16 N s
263 0.047729 13 N s
Vector 8 Occ=2.000000D+00 E=-1.459913D+01
MO Center= -1.1D+00, 5.5D-02, -2.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 0.530223 16 N s 342 0.433849 16 N s
254 -0.177899 13 N s 255 -0.145587 13 N s
350 0.047712 16 N s
Vector 9 Occ=2.000000D+00 E=-1.459737D+01
MO Center= -1.6D+00, 3.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.559276 19 N s 429 0.457630 19 N s
437 0.052370 19 N s 208 -0.025463 9 C s
Vector 10 Occ=2.000000D+00 E=-1.029922D+01
MO Center= -5.5D-01, 4.3D-02, -9.4D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.538555 6 C s 109 0.431122 6 C s
166 -0.171430 8 C s 167 -0.137179 8 C s
117 0.057305 6 C s 113 0.031199 6 C s
354 -0.029875 16 N s
Vector 11 Occ=2.000000D+00 E=-1.029922D+01
MO Center= 1.1D+00, -4.0D-02, 7.3D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.538474 8 C s 167 0.431095 8 C s
108 0.171177 6 C s 109 0.137096 6 C s
175 0.058536 8 C s 171 0.031186 8 C s
267 -0.030448 13 N s 208 -0.028188 9 C s
Vector 12 Occ=2.000000D+00 E=-1.029465D+01
MO Center= -8.2D-01, 2.9D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.565167 3 C s 41 0.452469 3 C s
49 0.072960 3 C s 441 -0.038238 19 N s
45 0.031593 3 C s
Vector 13 Occ=2.000000D+00 E=-1.028664D+01
MO Center= 6.7D-01, -6.4D-03, -1.1D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.565009 7 C s 138 0.452422 7 C s
142 0.042028 7 C s 146 0.030405 7 C s
Vector 14 Occ=2.000000D+00 E=-1.026532D+01
MO Center= -1.4D+00, 7.5D-02, 1.9D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.547126 4 C s 70 0.438118 4 C s
11 -0.141527 2 C s 12 -0.113303 2 C s
74 0.041186 4 C s 78 0.026113 4 C s
Vector 15 Occ=2.000000D+00 E=-1.026529D+01
MO Center= 4.4D-01, -1.5D-02, 1.3D+00, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.547110 2 C s 12 0.438120 2 C s
69 0.141464 4 C s 70 0.113309 4 C s
16 0.045319 2 C s 117 0.027751 6 C s
Vector 16 Occ=2.000000D+00 E=-1.021760D+01
MO Center= 1.5D+00, 6.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.565217 9 C s 196 0.452751 9 C s
204 0.069695 9 C s 208 0.059551 9 C s
146 -0.041655 7 C s 200 0.032937 9 C s
150 -0.028272 7 C s 53 -0.025564 3 C s
Vector 17 Occ=2.000000D+00 E=-1.278504D+00
MO Center= 8.0D-01, -4.9D-02, -1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.285288 13 N s 346 0.270423 16 N s
288 0.192987 14 O s 317 0.193859 15 O s
375 0.182820 17 O s 404 0.183680 18 O s
263 0.117619 13 N s 292 0.110463 14 O s
321 0.110356 15 O s 350 0.110815 16 N s
Vector 18 Occ=2.000000D+00 E=-1.278361D+00
MO Center= 5.5D-01, -3.6D-02, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 -0.282559 16 N s 259 0.267541 13 N s
375 -0.193072 17 O s 404 -0.193573 18 O s
288 0.182923 14 O s 317 0.183364 15 O s
350 -0.129120 16 N s 263 0.122941 13 N s
379 -0.112717 17 O s 408 -0.111636 18 O s
Vector 19 Occ=2.000000D+00 E=-1.274729D+00
MO Center= -1.7D+00, 3.9D-02, 2.8D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.392339 19 N s 462 0.265508 20 O s
491 0.265103 21 O s 437 0.155964 19 N s
466 0.154424 20 O s 495 0.154154 21 O s
429 -0.140686 19 N s 441 0.105487 19 N s
208 -0.102503 9 C s 428 -0.093294 19 N s
Vector 20 Occ=2.000000D+00 E=-1.106159D+00
MO Center= 7.7D-01, -4.7D-02, -1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.256655 14 O s 317 -0.256288 15 O s
375 0.248282 17 O s 404 -0.247881 18 O s
321 -0.175374 15 O s 292 0.173594 14 O s
408 -0.169655 18 O s 379 0.167929 17 O s
262 0.117208 13 N pz 348 0.099417 16 N py
Vector 21 Occ=2.000000D+00 E=-1.106055D+00
MO Center= 6.1D-01, -4.1D-02, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 -0.256392 17 O s 404 0.257019 18 O s
288 0.247992 14 O s 317 -0.248644 15 O s
408 0.174746 18 O s 379 -0.173379 17 O s
321 -0.169019 15 O s 292 0.167705 14 O s
262 0.113268 13 N pz 348 -0.102757 16 N py
Vector 22 Occ=2.000000D+00 E=-1.102576D+00
MO Center= -1.8D+00, 3.9D-02, 2.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.353575 20 O s 491 -0.353888 21 O s
466 0.261334 20 O s 495 -0.261526 21 O s
434 0.181696 19 N px 430 0.128285 19 N px
458 -0.121019 20 O s 487 0.121126 21 O s
436 0.112302 19 N pz 492 -0.087102 21 O px
Vector 23 Occ=2.000000D+00 E=-9.687578D-01
MO Center= -3.9D-02, 1.2D-02, 6.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.215085 6 C s 171 0.215078 8 C s
45 0.205259 3 C s 142 0.201423 7 C s
16 0.187954 2 C s 74 0.187959 4 C s
146 0.087175 7 C s 20 0.081640 2 C s
78 0.081645 4 C s 109 -0.079405 6 C s
Vector 24 Occ=2.000000D+00 E=-8.870233D-01
MO Center= -3.0D-01, 1.8D-02, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294891 3 C s 142 -0.217163 7 C s
441 -0.154485 19 N s 113 -0.123667 6 C s
171 -0.123666 8 C s 200 -0.116868 9 C s
16 0.116196 2 C s 74 0.116250 4 C s
436 -0.111139 19 N pz 41 -0.109722 3 C s
Vector 25 Occ=2.000000D+00 E=-8.823880D-01
MO Center= 2.2D-01, 9.1D-05, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.258532 6 C s 171 -0.258542 8 C s
16 -0.164439 2 C s 74 0.164415 4 C s
267 0.158563 13 N s 354 -0.158543 16 N s
260 0.122141 13 N px 349 0.104388 16 N pz
288 0.102166 14 O s 375 -0.102163 17 O s
Vector 26 Occ=2.000000D+00 E=-8.027538D-01
MO Center= 5.3D-01, 3.5D-02, -8.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.281537 9 C s 142 0.220816 7 C s
208 0.215624 9 C s 204 0.125905 9 C s
433 0.110584 19 N s 196 -0.106535 9 C s
153 0.104061 7 C pz 53 -0.103162 3 C s
150 -0.102438 7 C s 16 -0.094518 2 C s
Vector 27 Occ=2.000000D+00 E=-7.706129D-01
MO Center= -2.1D-01, -9.8D-04, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.189898 19 N s 259 0.167492 13 N s
346 0.167528 16 N s 462 -0.126767 20 O s
491 -0.126719 21 O s 260 -0.120643 13 N px
208 0.118860 9 C s 436 -0.117105 19 N pz
317 -0.113276 15 O s 404 -0.113304 18 O s
Vector 28 Occ=2.000000D+00 E=-7.593825D-01
MO Center= -1.0D-01, -6.6D-03, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.279827 2 C s 74 -0.279811 4 C s
259 -0.146369 13 N s 346 0.146300 16 N s
46 0.111451 3 C px 116 -0.108064 6 C pz
317 0.107858 15 O s 404 -0.107810 18 O s
321 0.105877 15 O s 408 -0.105832 18 O s
Vector 29 Occ=2.000000D+00 E=-7.166716D-01
MO Center= 4.9D-01, 4.0D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.303614 9 C s 142 -0.189818 7 C s
433 -0.153235 19 N s 16 0.123396 2 C s
74 0.123381 4 C s 145 -0.108011 7 C pz
196 -0.107931 9 C s 114 -0.101991 6 C px
462 0.094997 20 O s 491 0.094970 21 O s
Vector 30 Occ=2.000000D+00 E=-6.407743D-01
MO Center= 5.0D-01, 2.5D-02, -8.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.209234 13 N s 346 -0.209033 16 N s
292 -0.181577 14 O s 379 0.181453 17 O s
288 -0.173165 14 O s 375 0.173036 17 O s
113 0.168213 6 C s 171 -0.168339 8 C s
321 -0.146034 15 O s 317 -0.145168 15 O s
Vector 31 Occ=2.000000D+00 E=-6.366755D-01
MO Center= -2.2D-01, -7.2D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 -0.197645 19 N s 45 0.186712 3 C s
208 0.175159 9 C s 466 0.152440 20 O s
495 0.152323 21 O s 321 -0.150440 15 O s
408 -0.150663 18 O s 259 0.148724 13 N s
346 0.149065 16 N s 462 0.148542 20 O s
Vector 32 Occ=2.000000D+00 E=-6.102791D-01
MO Center= -7.3D-01, 4.1D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.354079 9 C s 153 0.227988 7 C pz
466 0.191024 20 O s 495 0.190855 21 O s
53 -0.184382 3 C s 433 -0.175552 19 N s
462 0.174113 20 O s 491 0.174017 21 O s
150 -0.169557 7 C s 151 -0.141637 7 C px
Vector 33 Occ=2.000000D+00 E=-6.020155D-01
MO Center= 3.0D-01, -7.2D-02, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.121605 13 N pz 349 -0.108346 16 N pz
442 0.108268 19 N px 261 -0.107545 13 N py
348 0.106409 16 N py 46 -0.104739 3 C px
174 0.105257 8 C pz 77 0.103384 4 C pz
114 0.100700 6 C px 319 -0.098457 15 O py
Vector 34 Occ=2.000000D+00 E=-5.869588D-01
MO Center= 2.2D-01, -3.9D-03, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.256285 9 C s 150 -0.145275 7 C s
347 0.144858 16 N px 261 0.136805 13 N py
348 0.125738 16 N py 53 -0.114235 3 C s
262 -0.113720 13 N pz 320 -0.111828 15 O pz
290 0.110658 14 O py 377 0.109565 17 O py
Vector 35 Occ=2.000000D+00 E=-5.795457D-01
MO Center= -1.5D+00, 5.4D-02, 2.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.325093 19 N py 431 0.212996 19 N py
439 0.204962 19 N py 493 0.172770 21 O py
464 0.171337 20 O py 497 0.125893 21 O py
468 0.124947 20 O py 489 0.115839 21 O py
460 0.114851 20 O py 47 0.088290 3 C py
Vector 36 Occ=2.000000D+00 E=-5.772725D-01
MO Center= 1.3D-01, 1.2D-02, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.157368 13 N px 267 0.131902 13 N s
354 -0.131296 16 N s 349 0.129319 16 N pz
113 -0.126955 6 C s 171 0.127168 8 C s
172 -0.122932 8 C px 116 -0.114113 6 C pz
19 -0.111219 2 C pz 256 0.104750 13 N px
Vector 37 Occ=2.000000D+00 E=-5.694900D-01
MO Center= 1.6D-01, 8.5D-02, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.382111 9 C s 153 0.219745 7 C pz
150 -0.193692 7 C s 53 -0.190040 3 C s
348 0.156604 16 N py 261 0.151841 13 N py
151 -0.139132 7 C px 292 -0.135983 14 O s
379 -0.135869 17 O s 45 -0.129129 3 C s
Vector 38 Occ=2.000000D+00 E=-5.654777D-01
MO Center= 5.5D-01, -7.2D-02, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.182181 13 N py 348 -0.182470 16 N py
321 0.153645 15 O s 408 -0.153849 18 O s
292 -0.140130 14 O s 379 0.140440 17 O s
376 -0.135167 17 O px 407 0.130270 18 O pz
317 0.126001 15 O s 404 -0.126165 18 O s
Vector 39 Occ=2.000000D+00 E=-5.556704D-01
MO Center= 3.9D-01, -1.4D-01, -6.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.166156 15 O s 408 0.166095 18 O s
262 0.152237 13 N pz 317 0.129580 15 O s
404 0.129517 18 O s 292 -0.127340 14 O s
379 -0.127288 17 O s 349 0.116721 16 N pz
319 -0.116074 15 O py 406 -0.113230 18 O py
Vector 40 Occ=2.000000D+00 E=-5.523340D-01
MO Center= -1.1D+00, 3.8D-02, 1.9D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.223724 20 O s 495 -0.223978 21 O s
492 0.189570 21 O px 434 -0.187483 19 N px
465 0.179001 20 O pz 462 0.170523 20 O s
491 -0.170733 21 O s 488 0.133988 21 O px
461 0.125984 20 O pz 430 -0.121966 19 N px
Vector 41 Occ=2.000000D+00 E=-5.381629D-01
MO Center= 1.0D-01, 3.6D-02, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.166113 7 C s 19 0.126960 2 C pz
203 0.116582 9 C pz 436 0.108159 19 N pz
75 -0.102116 4 C px 113 -0.100571 6 C s
171 -0.100594 8 C s 15 0.091527 2 C pz
23 0.087966 2 C pz 145 -0.086285 7 C pz
Vector 42 Occ=2.000000D+00 E=-5.278116D-01
MO Center= 4.1D-02, 3.3D-02, -6.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.133709 8 C pz 262 -0.132156 13 N pz
77 0.118897 4 C pz 347 -0.117118 16 N px
114 0.115217 6 C px 143 -0.115608 7 C px
377 -0.102249 17 O py 466 -0.101307 20 O s
495 0.101506 21 O s 290 0.098666 14 O py
Vector 43 Occ=2.000000D+00 E=-4.805020D-01
MO Center= 8.7D-01, -8.3D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.207716 9 C py 144 0.165615 7 C py
225 -0.153989 10 H s 198 0.146621 9 C py
206 0.141029 9 C py 224 -0.115712 10 H s
115 0.107749 6 C py 140 0.106832 7 C py
173 0.107003 8 C py 153 0.094769 7 C pz
Vector 44 Occ=2.000000D+00 E=-4.711469D-01
MO Center= -1.8D-01, 7.2D-02, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.176417 4 C px 17 0.159981 2 C px
46 -0.157549 3 C px 2 0.127382 1 H s
99 -0.127359 5 H s 71 0.124446 4 C px
19 0.117666 2 C pz 13 0.114385 2 C px
42 -0.110071 3 C px 1 0.106698 1 H s
Vector 45 Occ=2.000000D+00 E=-4.507322D-01
MO Center= 6.7D-01, 5.9D-02, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -0.222474 9 C s 145 0.215452 7 C pz
203 -0.190545 9 C pz 141 0.145337 7 C pz
143 -0.133439 7 C px 199 -0.132893 9 C pz
174 -0.129305 8 C pz 149 0.123918 7 C pz
201 0.120209 9 C px 19 0.117646 2 C pz
Vector 46 Occ=2.000000D+00 E=-4.377612D-01
MO Center= 1.1D+00, 1.8D-01, -1.8D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.206489 9 C px 235 -0.179584 11 H s
245 0.179304 12 H s 197 0.149063 9 C px
205 0.134119 9 C px 203 0.127706 9 C pz
234 -0.127831 11 H s 244 0.127641 12 H s
174 0.092235 8 C pz 199 0.092193 9 C pz
Vector 47 Occ=2.000000D+00 E=-4.360079D-01
MO Center= 3.5D-01, -7.4D-02, -5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.180142 9 C py 225 -0.161720 10 H s
47 -0.157592 3 C py 18 -0.141639 2 C py
76 -0.141597 4 C py 198 0.129883 9 C py
206 0.114011 9 C py 224 -0.113965 10 H s
51 -0.107149 3 C py 173 -0.106466 8 C py
Vector 48 Occ=2.000000D+00 E=-3.660290D-01
MO Center= 4.2D-02, 1.1D-01, -7.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.172849 17 O pz 382 0.158307 17 O pz
173 -0.149202 8 C py 115 0.147029 6 C py
289 0.137684 14 O px 293 0.129733 14 O px
18 -0.128648 2 C py 76 0.126910 4 C py
119 0.121032 6 C py 177 -0.120363 8 C py
Vector 49 Occ=2.000000D+00 E=-3.650358D-01
MO Center= -9.8D-03, -3.1D-02, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.169615 14 O px 378 -0.159599 17 O pz
318 0.158735 15 O px 293 0.150734 14 O px
382 -0.145764 17 O pz 494 0.146417 21 O pz
322 0.141185 15 O px 498 0.135630 21 O pz
405 -0.131783 18 O px 409 -0.123839 18 O px
Vector 50 Occ=2.000000D+00 E=-3.605935D-01
MO Center= 6.4D-01, -5.0D-02, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.263754 9 C s 153 0.206221 7 C pz
180 0.188330 8 C px 124 -0.180394 6 C pz
290 0.170682 14 O py 319 -0.168440 15 O py
377 0.164551 17 O py 406 -0.164855 18 O py
323 -0.156628 15 O py 294 0.154716 14 O py
Vector 51 Occ=2.000000D+00 E=-3.569659D-01
MO Center= 5.0D-01, -5.7D-02, -8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.207564 8 C px 124 0.181276 6 C pz
319 -0.165350 15 O py 406 0.164471 18 O py
323 -0.154074 15 O py 290 0.153114 14 O py
410 0.153276 18 O py 377 -0.147225 17 O py
291 -0.139803 14 O pz 294 0.140391 14 O py
Vector 52 Occ=2.000000D+00 E=-3.554623D-01
MO Center= -1.4D+00, 4.7D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.285162 20 O py 493 -0.285643 21 O py
468 0.256331 20 O py 497 -0.256778 21 O py
460 0.195838 20 O py 489 -0.196177 21 O py
296 -0.086492 14 O s 383 0.086484 17 O s
452 0.081482 19 N dxy 320 -0.079014 15 O pz
Vector 53 Occ=2.000000D+00 E=-3.528295D-01
MO Center= -6.0D-01, 2.5D-01, 9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 -0.183597 17 O pz 289 0.181086 14 O px
494 -0.175948 21 O pz 293 0.169222 14 O px
382 -0.169434 17 O pz 498 -0.164661 21 O pz
465 -0.150530 20 O pz 208 0.131082 9 C s
469 -0.130218 20 O pz 374 -0.128035 17 O pz
Vector 54 Occ=2.000000D+00 E=-3.505327D-01
MO Center= 7.0D-01, -2.2D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.211456 15 O px 322 0.196479 15 O px
405 0.174768 18 O px 409 0.163337 18 O px
289 0.155067 14 O px 314 0.149100 15 O px
407 0.147873 18 O pz 293 0.136186 14 O px
411 0.136757 18 O pz 378 0.134864 17 O pz
Vector 55 Occ=2.000000D+00 E=-3.476346D-01
MO Center= 4.3D-02, -2.0D-01, -8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223766 9 C s 318 0.162143 15 O px
405 -0.155491 18 O px 322 0.154403 15 O px
409 -0.141446 18 O px 47 -0.128374 3 C py
494 -0.119293 21 O pz 56 0.113053 3 C pz
498 -0.112935 21 O pz 314 0.111999 15 O px
Vector 56 Occ=2.000000D+00 E=-3.385714D-01
MO Center= -1.7D+00, 3.2D-02, 2.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.315999 21 O pz 463 0.299574 20 O px
498 0.291332 21 O pz 467 0.266366 20 O px
490 0.219213 21 O pz 459 0.209651 20 O px
470 0.166490 20 O s 499 -0.166535 21 O s
442 -0.163201 19 N px 469 -0.115462 20 O pz
Vector 57 Occ=2.000000D+00 E=-3.270936D-01
MO Center= 2.9D-01, -8.6D-02, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -0.196249 7 C py 47 0.186657 3 C py
148 -0.158122 7 C py 51 0.155060 3 C py
140 -0.128456 7 C py 322 0.127462 15 O px
318 0.126457 15 O px 173 -0.124512 8 C py
115 -0.123629 6 C py 43 0.120145 3 C py
Vector 58 Occ=2.000000D+00 E=-3.224879D-01
MO Center= 2.7D-01, 8.3D-02, -4.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.164351 17 O pz 289 0.160711 14 O px
293 0.160031 14 O px 382 0.156896 17 O pz
115 -0.148883 6 C py 18 0.147296 2 C py
76 -0.147902 4 C py 173 0.146673 8 C py
151 0.133304 7 C px 22 0.122343 2 C py
Vector 59 Occ=0.000000D+00 E=-1.412644D-01
MO Center= -6.0D-01, 8.6D-03, 9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.289527 9 C s 439 0.241987 19 N py
148 0.231606 7 C py 435 0.216792 19 N py
144 0.198648 7 C py 468 -0.193921 20 O py
497 -0.193750 21 O py 464 -0.176385 20 O py
493 -0.176161 21 O py 51 0.161628 3 C py
Vector 60 Occ=0.000000D+00 E=-1.356411D-01
MO Center= 3.2D-01, -2.6D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.202736 4 C py 22 0.200341 2 C py
265 -0.169281 13 N py 18 0.163356 2 C py
76 -0.163232 4 C py 352 0.163777 16 N py
261 -0.145200 13 N py 348 0.140770 16 N py
266 0.139376 13 N pz 323 0.132971 15 O py
Vector 61 Occ=0.000000D+00 E=-1.228788D-01
MO Center= 7.1D-02, -2.1D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.634715 9 C s 150 -0.315757 7 C s
53 -0.290581 3 C s 153 0.289375 7 C pz
439 -0.197764 19 N py 265 -0.192901 13 N py
352 -0.188373 16 N py 151 -0.177096 7 C px
435 -0.172485 19 N py 261 -0.164033 13 N py
Vector 62 Occ=0.000000D+00 E=-6.333920D-02
MO Center= 2.1D-01, 4.2D-03, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.306236 8 C py 119 0.301887 6 C py
123 0.288963 6 C py 181 -0.285018 8 C py
84 -0.257710 4 C py 26 0.253035 2 C py
22 0.243808 2 C py 80 -0.240680 4 C py
115 0.212220 6 C py 173 -0.212591 8 C py
Vector 63 Occ=0.000000D+00 E=-4.987378D-02
MO Center= -3.7D-01, -2.4D-02, 6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.497619 7 C py 208 -0.385149 9 C s
123 -0.345396 6 C py 181 -0.346871 8 C py
51 0.327269 3 C py 148 0.301596 7 C py
439 -0.300157 19 N py 227 0.273247 10 H s
55 0.261495 3 C py 435 -0.246244 19 N py
Vector 64 Occ=0.000000D+00 E=-2.271696D-02
MO Center= 6.1D-01, 2.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.214059 9 C s 53 -2.111759 3 C s
441 2.064468 19 N s 150 -1.921397 7 C s
27 1.514903 2 C pz 267 1.345259 13 N s
354 1.346295 16 N s 153 1.309119 7 C pz
83 -1.302211 4 C px 4 -1.188940 1 H s
Vector 65 Occ=0.000000D+00 E=-4.100537D-03
MO Center= 1.1D-01, 4.3D-02, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.075199 9 C s 150 -2.994697 7 C s
53 -2.480791 3 C s 4 2.044363 1 H s
101 2.046194 5 H s 56 2.022056 3 C pz
83 1.710796 4 C px 27 -1.514277 2 C pz
441 -1.517693 19 N s 54 -1.245282 3 C px
Vector 66 Occ=0.000000D+00 E= 7.093132D-03
MO Center= -1.9D-01, 1.1D-01, 3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.318757 1 H s 101 -3.317647 5 H s
83 -3.132540 4 C px 180 2.547131 8 C px
25 -2.426932 2 C px 27 -2.294257 2 C pz
124 1.908038 6 C pz 122 1.893316 6 C px
151 -1.766292 7 C px 85 -1.144295 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.166338D-02
MO Center= 3.6D-01, 8.0D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.681524 9 C s 267 -2.832949 13 N s
354 -2.832563 16 N s 441 -2.844377 19 N s
121 1.957753 6 C s 179 1.956852 8 C s
237 -1.647001 11 H s 247 -1.646417 12 H s
56 1.368801 3 C pz 122 -1.190853 6 C px
Vector 68 Occ=0.000000D+00 E= 1.938911D-02
MO Center= 1.2D+00, -5.6D-01, -1.9D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.642579 9 C s 227 -3.898050 10 H s
150 -3.631963 7 C s 53 -3.130459 3 C s
211 2.009427 9 C pz 210 -1.853472 9 C py
237 1.721566 11 H s 247 1.720078 12 H s
153 1.567231 7 C pz 182 1.512514 8 C pz
Vector 69 Occ=0.000000D+00 E= 3.097559D-02
MO Center= 1.0D+00, 9.1D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.840470 11 H s 247 -3.839715 12 H s
4 2.780285 1 H s 101 -2.778468 5 H s
83 -2.144171 4 C px 209 2.022584 9 C px
27 -1.796901 2 C pz 211 1.252143 9 C pz
25 -1.244415 2 C px 151 -1.063538 7 C px
Vector 70 Occ=0.000000D+00 E= 3.477361D-02
MO Center= 1.7D-01, 1.7D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.070763 9 C s 150 -4.280482 7 C s
56 -4.088715 3 C pz 53 -3.981795 3 C s
153 3.475540 7 C pz 180 3.456447 8 C px
441 3.453356 19 N s 124 -3.045964 6 C pz
85 2.661653 4 C pz 54 2.546524 3 C px
Vector 71 Occ=0.000000D+00 E= 3.987162D-02
MO Center= 2.6D-02, -3.5D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.432519 9 C s 150 -4.005286 7 C s
53 -3.753108 3 C s 153 3.738893 7 C pz
151 -2.303863 7 C px 227 2.247391 10 H s
85 1.805321 4 C pz 211 1.628974 9 C pz
25 -1.427328 2 C px 441 1.279363 19 N s
Vector 72 Occ=0.000000D+00 E= 5.904906D-02
MO Center= -2.8D-01, -3.0D-02, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.422917 9 C s 153 4.796427 7 C pz
150 -3.954887 7 C s 53 -3.541022 3 C s
4 -3.149567 1 H s 101 -3.163121 5 H s
56 3.108697 3 C pz 211 3.078242 9 C pz
151 -2.978900 7 C px 441 -2.014975 19 N s
Vector 73 Occ=0.000000D+00 E= 5.937213D-02
MO Center= -3.6D-02, -1.1D+00, -3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.651362 8 C px 122 5.712616 6 C px
124 5.731884 6 C pz 267 -5.629920 13 N s
354 5.632183 16 N s 151 -3.084967 7 C px
237 2.869097 11 H s 247 -2.866541 12 H s
182 2.553811 8 C pz 4 -2.107224 1 H s
Vector 74 Occ=0.000000D+00 E= 7.145258D-02
MO Center= 2.5D-01, 3.5D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.097063 9 C s 150 -11.576914 7 C s
53 -10.683110 3 C s 153 6.809594 7 C pz
441 5.309996 19 N s 211 4.818978 9 C pz
151 -4.347145 7 C px 24 -3.055071 2 C s
82 -3.056364 4 C s 209 -2.909095 9 C px
Vector 75 Occ=0.000000D+00 E= 7.565557D-02
MO Center= 4.9D-01, 1.1D+00, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 6.029563 8 C px 124 5.044920 6 C pz
267 -4.540772 13 N s 354 4.542022 16 N s
122 3.348655 6 C px 25 -2.242253 2 C px
54 2.194414 3 C px 442 -1.983992 19 N px
85 -1.921934 4 C pz 470 1.684017 20 O s
Vector 76 Occ=0.000000D+00 E= 7.863998D-02
MO Center= 6.3D-03, -6.0D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.237754 9 C s 150 -5.638836 7 C s
153 5.191858 7 C pz 53 -5.058990 3 C s
151 -3.365554 7 C px 152 -3.043051 7 C py
227 2.760971 10 H s 123 2.687460 6 C py
55 2.630762 3 C py 181 2.584041 8 C py
Vector 77 Occ=0.000000D+00 E= 8.306512D-02
MO Center= 2.4D-01, 2.3D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.254200 9 C s 150 -10.726123 7 C s
53 -8.911787 3 C s 153 7.093085 7 C pz
211 4.936500 9 C pz 151 -4.320359 7 C px
209 -3.181113 9 C px 56 3.121475 3 C pz
122 -3.040167 6 C px 182 2.917062 8 C pz
Vector 78 Occ=0.000000D+00 E= 9.040646D-02
MO Center= -1.4D-01, -3.6D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.141603 13 N s 354 -5.136037 16 N s
296 -2.656140 14 O s 383 2.643412 17 O s
180 -2.351672 8 C px 124 -2.060278 6 C pz
54 -2.020527 3 C px 25 1.910720 2 C px
237 1.705759 11 H s 247 -1.694074 12 H s
Vector 79 Occ=0.000000D+00 E= 9.159354D-02
MO Center= -9.4D-02, -1.8D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.510597 9 C s 441 5.399787 19 N s
153 3.943135 7 C pz 4 -3.375155 1 H s
27 3.349597 2 C pz 101 -3.345489 5 H s
227 -3.048654 10 H s 83 -2.999127 4 C px
53 -2.803677 3 C s 121 2.555183 6 C s
Vector 80 Occ=0.000000D+00 E= 9.547890D-02
MO Center= 3.3D-01, -3.6D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.954694 4 C px 101 4.013544 5 H s
4 -3.993488 1 H s 27 3.811193 2 C pz
25 3.238859 2 C px 209 -2.232832 9 C px
151 2.092347 7 C px 26 -1.375106 2 C py
122 -1.369078 6 C px 211 -1.374309 9 C pz
Vector 81 Occ=0.000000D+00 E= 9.736930D-02
MO Center= 2.4D-01, 4.9D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.011012 9 C s 153 3.059105 7 C pz
325 -2.773186 15 O s 412 -2.778543 18 O s
123 2.690599 6 C py 181 2.614811 8 C py
237 -2.107584 11 H s 247 -2.089085 12 H s
121 1.954944 6 C s 179 1.953794 8 C s
Vector 82 Occ=0.000000D+00 E= 1.027112D-01
MO Center= 8.6D-02, 4.8D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.081963 1 H s 101 -5.079745 5 H s
267 4.615486 13 N s 354 -4.634048 16 N s
83 -4.508124 4 C px 27 -4.402949 2 C pz
180 -4.007113 8 C px 237 -3.689926 11 H s
247 3.698787 12 H s 124 -3.185812 6 C pz
Vector 83 Occ=0.000000D+00 E= 1.114297D-01
MO Center= 6.6D-01, -1.9D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.287754 9 C s 150 -10.699840 7 C s
53 -10.060940 3 C s 153 7.350448 7 C pz
267 5.562679 13 N s 354 5.557229 16 N s
151 -4.513154 7 C px 85 3.875360 4 C pz
27 3.838681 2 C pz 227 -3.845443 10 H s
Vector 84 Occ=0.000000D+00 E= 1.150981D-01
MO Center= 9.7D-02, 9.2D-02, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.451175 9 C s 153 11.424098 7 C pz
150 -10.735313 7 C s 53 -10.132398 3 C s
151 -7.067328 7 C px 27 6.382011 2 C pz
211 5.582545 9 C pz 83 -4.774673 4 C px
85 4.789369 4 C pz 209 -3.526462 9 C px
Vector 85 Occ=0.000000D+00 E= 1.166234D-01
MO Center= 6.1D-01, 4.8D-01, -9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.235861 9 C s 150 -6.099583 7 C s
53 -5.708678 3 C s 441 -3.851851 19 N s
56 3.152733 3 C pz 325 -3.044825 15 O s
412 -3.045859 18 O s 237 -3.003195 11 H s
247 -3.000968 12 H s 55 2.923169 3 C py
Vector 86 Occ=0.000000D+00 E= 1.287870D-01
MO Center= -7.1D-02, 6.4D-03, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.012051 8 C px 124 6.179942 6 C pz
25 -4.644898 2 C px 85 -3.935935 4 C pz
54 3.447601 3 C px 122 3.149139 6 C px
325 -2.512369 15 O s 412 2.517476 18 O s
83 -2.478148 4 C px 237 2.272175 11 H s
Vector 87 Occ=0.000000D+00 E= 1.314878D-01
MO Center= -1.5D-01, -1.9D-02, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.030585 9 C s 150 -7.024165 7 C s
53 -5.895106 3 C s 4 5.170205 1 H s
101 5.146437 5 H s 83 4.193049 4 C px
296 4.109827 14 O s 383 4.096162 17 O s
267 -3.750700 13 N s 227 -3.728592 10 H s
Vector 88 Occ=0.000000D+00 E= 1.347790D-01
MO Center= 7.6D-01, 6.2D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.589232 4 C px 237 -6.086366 11 H s
247 5.969802 12 H s 101 5.786133 5 H s
4 -5.717932 1 H s 27 5.553640 2 C pz
209 -5.296080 9 C px 151 5.181074 7 C px
122 -4.430818 6 C px 153 3.559898 7 C pz
Vector 89 Occ=0.000000D+00 E= 1.350282D-01
MO Center= -4.1D-01, 6.8D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.447124 9 C s 441 -16.075858 19 N s
56 10.889914 3 C pz 150 -10.736776 7 C s
53 -9.487418 3 C s 153 7.419746 7 C pz
54 -6.746185 3 C px 182 6.357248 8 C pz
211 5.815474 9 C pz 122 -5.231860 6 C px
Vector 90 Occ=0.000000D+00 E= 1.404309D-01
MO Center= 1.0D+00, -3.4D-01, -1.7D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.289611 9 C s 56 8.177462 3 C pz
124 8.025068 6 C pz 441 -7.796893 19 N s
227 -7.010879 10 H s 180 -6.525924 8 C px
210 -6.464066 9 C py 247 5.316898 12 H s
237 5.284090 11 H s 54 -4.923972 3 C px
Vector 91 Occ=0.000000D+00 E= 1.448640D-01
MO Center= -3.0D-01, 5.3D-03, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.960441 8 C px 267 -7.704834 13 N s
354 7.733902 16 N s 25 -7.411111 2 C px
122 6.952564 6 C px 124 6.415816 6 C pz
83 -6.238765 4 C px 442 -5.699370 19 N px
151 -5.603308 7 C px 54 5.287102 3 C px
Vector 92 Occ=0.000000D+00 E= 1.510143D-01
MO Center= 1.7D-01, -2.9D-02, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.039114 8 C px 25 -5.560200 2 C px
124 5.530560 6 C pz 122 5.189561 6 C px
83 -4.555123 4 C px 442 -4.257390 19 N px
85 -4.102055 4 C pz 54 4.050755 3 C px
267 -3.947056 13 N s 354 3.930311 16 N s
Vector 93 Occ=0.000000D+00 E= 1.534633D-01
MO Center= 5.0D-01, -2.2D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.309407 9 C s 325 -4.436876 15 O s
412 -4.451368 18 O s 55 -3.090097 3 C py
152 -2.973232 7 C py 441 2.902739 19 N s
356 -2.794629 16 N py 269 -2.770186 13 N py
354 2.611128 16 N s 267 2.567169 13 N s
Vector 94 Occ=0.000000D+00 E= 1.581646D-01
MO Center= -2.8D-01, 4.2D-02, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.022652 9 C s 153 13.865884 7 C pz
150 -12.696855 7 C s 53 -12.528900 3 C s
441 9.664944 19 N s 151 -8.653646 7 C px
85 7.700360 4 C pz 56 -6.946925 3 C pz
25 -5.906581 2 C px 27 5.481864 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.618181D-01
MO Center= 2.3D-01, 1.8D-01, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.256595 15 O s 412 -7.253499 18 O s
296 -6.283790 14 O s 383 6.261491 17 O s
356 -5.831203 16 N py 269 5.673541 13 N py
270 5.470547 13 N pz 181 -5.120647 8 C py
123 5.015878 6 C py 355 4.091654 16 N px
Vector 96 Occ=0.000000D+00 E= 1.654534D-01
MO Center= 4.3D-01, -2.3D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.241337 13 N s 354 -10.281510 16 N s
124 -7.567964 6 C pz 180 -7.413848 8 C px
325 -4.142797 15 O s 412 4.143379 18 O s
357 3.078279 16 N pz 237 2.822593 11 H s
209 2.801856 9 C px 247 -2.800045 12 H s
Vector 97 Occ=0.000000D+00 E= 1.664927D-01
MO Center= 6.6D-01, 2.8D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 47.592481 9 C s 153 22.542580 7 C pz
150 -21.688347 7 C s 53 -20.395912 3 C s
267 -16.825646 13 N s 354 -16.796042 16 N s
151 -14.000302 7 C px 180 12.495988 8 C px
85 11.083119 4 C pz 121 10.769547 6 C s
Vector 98 Occ=0.000000D+00 E= 1.729965D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 13.682705 7 C py 441 -9.588906 19 N s
123 -9.278029 6 C py 181 -9.241315 8 C py
55 -5.807137 3 C py 26 5.571921 2 C py
84 5.576831 4 C py 210 -5.225899 9 C py
56 4.753240 3 C pz 208 -3.751571 9 C s
Vector 99 Occ=0.000000D+00 E= 1.770620D-01
MO Center= 1.3D-01, -1.3D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.961137 9 C s 150 -21.717626 7 C s
441 17.026212 19 N s 53 -16.733530 3 C s
211 9.950925 9 C pz 153 9.644508 7 C pz
354 7.106751 16 N s 124 6.814588 6 C pz
182 6.427686 8 C pz 267 6.389575 13 N s
Vector 100 Occ=0.000000D+00 E= 1.777030D-01
MO Center= 8.6D-02, -2.8D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -12.346566 13 N s 354 11.983613 16 N s
180 11.298012 8 C px 124 9.719536 6 C pz
442 -5.601540 19 N px 122 5.416354 6 C px
470 5.112747 20 O s 499 -4.882460 21 O s
85 -4.613693 4 C pz 25 -4.138196 2 C px
Vector 101 Occ=0.000000D+00 E= 1.863514D-01
MO Center= 6.4D-02, 1.4D-01, -9.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -14.702124 13 N s 354 14.692854 16 N s
180 13.976529 8 C px 122 11.683303 6 C px
124 9.535570 6 C pz 151 -9.326771 7 C px
182 6.360781 8 C pz 442 5.861506 19 N px
153 -5.670504 7 C pz 470 -5.404990 20 O s
Vector 102 Occ=0.000000D+00 E= 1.891855D-01
MO Center= -1.8D-01, -1.8D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.608986 9 C s 150 -18.385943 7 C s
53 -17.500464 3 C s 153 15.951937 7 C pz
441 -12.992133 19 N s 56 10.749268 3 C pz
151 -10.185225 7 C px 211 8.055386 9 C pz
152 -6.789844 7 C py 54 -6.562836 3 C px
Vector 103 Occ=0.000000D+00 E= 1.979168D-01
MO Center= -5.5D-01, 3.0D-02, 9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.252259 9 C s 153 10.715754 7 C pz
441 -10.421383 19 N s 56 9.344460 3 C pz
53 -7.175565 3 C s 151 -6.546064 7 C px
267 6.295833 13 N s 354 6.199794 16 N s
54 -5.770416 3 C px 150 -5.625549 7 C s
Vector 104 Occ=0.000000D+00 E= 2.036423D-01
MO Center= 2.1D-02, -2.4D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 9.553353 7 C py 354 -8.400971 16 N s
267 -8.315568 13 N s 208 7.997552 9 C s
181 -7.932659 8 C py 123 -7.446953 6 C py
441 7.209511 19 N s 56 -7.162254 3 C pz
180 5.844032 8 C px 124 -5.491644 6 C pz
Vector 105 Occ=0.000000D+00 E= 2.138270D-01
MO Center= -2.3D-01, -1.3D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.135941 9 C s 441 -12.442178 19 N s
267 10.432114 13 N s 56 10.037304 3 C pz
354 9.964831 16 N s 150 -9.715791 7 C s
124 9.449635 6 C pz 53 -9.394373 3 C s
180 -8.323993 8 C px 153 7.839919 7 C pz
Vector 106 Occ=0.000000D+00 E= 2.148794D-01
MO Center= 1.9D-01, 6.4D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 16.161637 8 C px 124 14.136510 6 C pz
354 9.689375 16 N s 267 -9.163433 13 N s
122 8.953661 6 C px 85 -8.813273 4 C pz
25 -8.326497 2 C px 151 -6.849016 7 C px
442 -6.064032 19 N px 54 5.955694 3 C px
Vector 107 Occ=0.000000D+00 E= 2.178929D-01
MO Center= 2.2D-01, -7.4D-04, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.432509 8 C px 124 11.215999 6 C pz
122 9.789707 6 C px 151 -9.539179 7 C px
153 -5.953178 7 C pz 27 5.303399 2 C pz
85 -5.227752 4 C pz 355 -5.231382 16 N px
4 -4.284533 1 H s 101 4.290371 5 H s
Vector 108 Occ=0.000000D+00 E= 2.238836D-01
MO Center= 3.2D-01, 1.7D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 58.808790 9 C s 150 -28.160058 7 C s
53 -26.955044 3 C s 153 25.864764 7 C pz
151 -15.635522 7 C px 211 12.820837 9 C pz
56 9.931824 3 C pz 209 -8.188996 9 C px
152 7.839326 7 C py 441 -7.464502 19 N s
Vector 109 Occ=0.000000D+00 E= 2.373426D-01
MO Center= 1.7D-01, 1.1D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.560876 6 C px 354 7.842050 16 N s
267 -7.490888 13 N s 151 -7.340614 7 C px
182 6.607146 8 C pz 180 5.554944 8 C px
270 -5.015011 13 N pz 153 -4.704639 7 C pz
355 -4.269973 16 N px 383 -4.229420 17 O s
Vector 110 Occ=0.000000D+00 E= 2.389297D-01
MO Center= -4.5D-01, -2.0D-02, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.974879 13 N s 354 5.476418 16 N s
441 5.297277 19 N s 83 -4.767832 4 C px
180 -4.108805 8 C px 27 3.941185 2 C pz
25 3.091691 2 C px 124 3.092683 6 C pz
56 -2.572008 3 C pz 325 -2.512680 15 O s
Vector 111 Occ=0.000000D+00 E= 2.426607D-01
MO Center= -1.3D-01, 6.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.465221 9 C s 53 -10.018924 3 C s
150 -9.259904 7 C s 153 8.374214 7 C pz
151 -5.502855 7 C px 211 5.249453 9 C pz
124 4.675781 6 C pz 152 -4.204344 7 C py
56 4.058195 3 C pz 55 -3.783633 3 C py
Vector 112 Occ=0.000000D+00 E= 2.451102D-01
MO Center= -1.4D-01, -1.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.847750 13 N s 354 -5.752898 16 N s
151 -4.785968 7 C px 412 3.459426 18 O s
325 -3.396582 15 O s 83 -3.351632 4 C px
356 3.072347 16 N py 4 3.020903 1 H s
123 -2.958551 6 C py 470 2.951408 20 O s
Vector 113 Occ=0.000000D+00 E= 2.484831D-01
MO Center= 3.3D-02, 8.2D-02, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 50.201270 9 C s 150 -28.222065 7 C s
53 -25.459445 3 C s 153 22.675055 7 C pz
151 -14.172923 7 C px 211 9.379827 9 C pz
85 9.219755 4 C pz 25 -8.846093 2 C px
24 -8.198570 2 C s 82 -8.198594 4 C s
Vector 114 Occ=0.000000D+00 E= 2.564061D-01
MO Center= -1.1D-01, -2.0D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.487085 19 N px 470 -4.364330 20 O s
499 4.383793 21 O s 25 4.246409 2 C px
85 3.810770 4 C pz 444 3.419547 19 N pz
54 -3.221328 3 C px 269 2.331437 13 N py
356 -2.230871 16 N py 56 -2.013688 3 C pz
Vector 115 Occ=0.000000D+00 E= 2.618566D-01
MO Center= 9.1D-02, -1.7D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 43.391793 9 C s 150 -22.015718 7 C s
53 -19.785420 3 C s 153 13.591392 7 C pz
56 10.537970 3 C pz 182 9.234694 8 C pz
151 -8.651711 7 C px 124 8.067276 6 C pz
211 7.820185 9 C pz 54 -6.473374 3 C px
Vector 116 Occ=0.000000D+00 E= 2.713970D-01
MO Center= -4.2D-01, -4.2D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -7.111651 16 N s 267 7.030775 13 N s
442 -6.736056 19 N px 85 -4.364640 4 C pz
470 4.275010 20 O s 499 -4.266584 21 O s
444 -4.148999 19 N pz 27 3.961644 2 C pz
25 -2.949994 2 C px 357 -2.924719 16 N pz
Vector 117 Occ=0.000000D+00 E= 2.738383D-01
MO Center= -8.2D-02, -4.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.946092 13 N s 354 6.893430 16 N s
150 -4.219263 7 C s 325 -3.741733 15 O s
412 -3.734278 18 O s 356 -3.551435 16 N py
355 3.520652 16 N px 269 -3.313424 13 N py
270 -3.318397 13 N pz 117 -3.221723 6 C s
Vector 118 Occ=0.000000D+00 E= 2.829340D-01
MO Center= -4.7D-01, 6.1D-03, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 12.548899 7 C px 180 -10.469550 8 C px
25 9.571790 2 C px 83 9.338724 4 C px
122 -8.797094 6 C px 153 7.981434 7 C pz
124 -7.574006 6 C pz 85 6.238301 4 C pz
267 -5.908102 13 N s 354 5.826226 16 N s
Vector 119 Occ=0.000000D+00 E= 2.866736D-01
MO Center= -4.3D-03, -5.7D-02, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.220660 2 C px 83 10.052442 4 C px
442 9.838556 19 N px 54 -8.150084 3 C px
499 7.543918 21 O s 470 -6.826571 20 O s
444 6.433579 19 N pz 208 -5.560980 9 C s
101 5.456212 5 H s 85 5.361805 4 C pz
Vector 120 Occ=0.000000D+00 E= 2.867884D-01
MO Center= -1.3D-01, 2.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.915996 9 C s 153 16.817244 7 C pz
85 11.423263 4 C pz 27 10.729775 2 C pz
53 -10.739754 3 C s 151 -9.422547 7 C px
150 -8.882246 7 C s 124 -8.236116 6 C pz
121 6.626144 6 C s 179 6.519647 8 C s
Vector 121 Occ=0.000000D+00 E= 2.916961D-01
MO Center= 1.3D-01, -1.4D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 8.039224 2 C px 54 -7.017702 3 C px
85 6.841013 4 C pz 442 6.789463 19 N px
355 -6.095421 16 N px 151 -5.621817 7 C px
270 -5.167671 13 N pz 209 5.132192 9 C px
56 -4.333314 3 C pz 444 4.185750 19 N pz
Vector 122 Occ=0.000000D+00 E= 2.967695D-01
MO Center= 2.0D-01, -2.3D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 5.733504 7 C pz 443 4.039340 19 N py
151 -3.828960 7 C px 150 -3.372440 7 C s
123 3.253881 6 C py 325 -3.237885 15 O s
181 3.199167 8 C py 412 -3.167024 18 O s
146 3.105139 7 C s 208 -3.065074 9 C s
Vector 123 Occ=0.000000D+00 E= 3.042756D-01
MO Center= 2.0D-02, 1.0D-01, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.682034 9 C s 55 -4.722420 3 C py
146 -4.188479 7 C s 443 4.098679 19 N py
354 -3.986690 16 N s 267 -3.961625 13 N s
441 3.678796 19 N s 53 -3.535071 3 C s
153 2.595044 7 C pz 152 2.501387 7 C py
Vector 124 Occ=0.000000D+00 E= 3.074186D-01
MO Center= 1.7D-01, 4.1D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.259395 4 C px 27 5.985019 2 C pz
296 -5.918394 14 O s 383 5.928846 17 O s
123 5.537121 6 C py 181 -5.385005 8 C py
356 -5.304911 16 N py 269 5.124489 13 N py
267 4.755787 13 N s 354 -4.775399 16 N s
Vector 125 Occ=0.000000D+00 E= 3.111621D-01
MO Center= 2.5D-01, 1.7D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.797215 9 C s 153 10.609553 7 C pz
53 -10.241285 3 C s 150 -8.822087 7 C s
267 -7.321040 13 N s 354 -7.328076 16 N s
151 -6.645923 7 C px 85 6.593932 4 C pz
121 5.756435 6 C s 179 5.750565 8 C s
Vector 126 Occ=0.000000D+00 E= 3.176959D-01
MO Center= 2.0D-01, 4.6D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 13.331268 8 C px 124 10.047409 6 C pz
122 9.822321 6 C px 151 -7.285358 7 C px
25 -6.070943 2 C px 83 -5.052721 4 C px
54 4.481486 3 C px 85 -4.451573 4 C pz
153 -4.465197 7 C pz 442 -4.448951 19 N px
Vector 127 Occ=0.000000D+00 E= 3.224317D-01
MO Center= -5.2D-01, -3.4D-01, 8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 15.823092 7 C pz 208 13.436086 9 C s
151 -10.043972 7 C px 53 -8.788841 3 C s
56 7.617985 3 C pz 55 7.447142 3 C py
150 -6.331149 7 C s 441 5.230110 19 N s
121 5.145288 6 C s 179 5.157396 8 C s
Vector 128 Occ=0.000000D+00 E= 3.246344D-01
MO Center= 1.1D-01, -2.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.019292 2 C pz 83 6.641820 4 C px
122 -6.230679 6 C px 182 -6.063190 8 C pz
151 5.164701 7 C px 209 -4.763051 9 C px
354 -4.391458 16 N s 267 4.219423 13 N s
356 4.090701 16 N py 269 -3.994103 13 N py
Vector 129 Occ=0.000000D+00 E= 3.276709D-01
MO Center= -2.5D-01, -7.0D-03, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 20.438601 7 C pz 151 -12.780813 7 C px
208 12.280883 9 C s 53 -10.778785 3 C s
85 10.430219 4 C pz 27 9.929587 2 C pz
150 -8.332206 7 C s 124 -8.232010 6 C pz
56 -6.986610 3 C pz 25 -6.637933 2 C px
Vector 130 Occ=0.000000D+00 E= 3.294545D-01
MO Center= 3.4D-01, -3.3D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.764890 9 C s 53 -13.327819 3 C s
150 -12.507143 7 C s 124 11.308874 6 C pz
153 10.616754 7 C pz 180 -9.427647 8 C px
56 8.411678 3 C pz 357 -7.023837 16 N pz
182 6.498712 8 C pz 151 -6.350151 7 C px
Vector 131 Occ=0.000000D+00 E= 3.358243D-01
MO Center= 9.0D-02, -9.3D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.831785 8 C px 124 12.922170 6 C pz
122 7.114950 6 C px 267 -6.743992 13 N s
354 6.700090 16 N s 85 -6.209192 4 C pz
27 5.390564 2 C pz 442 -4.394212 19 N px
25 -4.372130 2 C px 54 4.376940 3 C px
Vector 132 Occ=0.000000D+00 E= 3.426775D-01
MO Center= 7.9D-01, -4.4D-01, -1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 12.758465 7 C pz 210 8.720928 9 C py
151 -8.224114 7 C px 267 -7.467140 13 N s
354 -7.477845 16 N s 227 7.213733 10 H s
152 -6.402691 7 C py 226 6.058769 10 H s
296 5.103270 14 O s 383 5.117833 17 O s
Vector 133 Occ=0.000000D+00 E= 3.463113D-01
MO Center= 5.5D-02, 1.8D-01, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 12.182817 6 C pz 180 12.015072 8 C px
85 -10.955711 4 C pz 25 -9.921420 2 C px
442 -9.425750 19 N px 54 7.517732 3 C px
412 -6.480307 18 O s 325 6.444330 15 O s
470 6.452035 20 O s 499 -6.432707 21 O s
Vector 134 Occ=0.000000D+00 E= 3.509966D-01
MO Center= 8.5D-02, 2.9D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.186880 9 C s 153 22.839419 7 C pz
85 20.642024 4 C pz 150 -20.196921 7 C s
53 -18.298609 3 C s 25 -17.037234 2 C px
180 15.659668 8 C px 124 -15.297511 6 C pz
151 -14.517350 7 C px 27 12.279793 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.635316D-01
MO Center= 5.1D-01, 2.0D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.232876 9 C s 325 -7.577018 15 O s
412 -7.571087 18 O s 55 -7.141846 3 C py
267 7.047751 13 N s 354 7.061393 16 N s
153 6.199524 7 C pz 146 5.634747 7 C s
180 4.596673 8 C px 124 -4.571854 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.676039D-01
MO Center= 1.3D-01, -6.0D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.827585 7 C px 122 -10.056727 6 C px
267 -9.157041 13 N s 354 9.095503 16 N s
182 -8.723698 8 C pz 153 8.594726 7 C pz
442 8.596338 19 N px 270 8.356606 13 N pz
355 7.276214 16 N px 54 -6.377175 3 C px
Vector 137 Occ=0.000000D+00 E= 3.805012D-01
MO Center= 2.9D-02, 6.6D-02, -4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.468140 2 C pz 83 6.613114 4 C px
151 4.804032 7 C px 442 -4.655642 19 N px
267 -4.293816 13 N s 354 4.276267 16 N s
182 -4.105140 8 C pz 247 -4.098860 12 H s
237 4.015328 11 H s 4 -3.805152 1 H s
Vector 138 Occ=0.000000D+00 E= 3.828079D-01
MO Center= 8.1D-03, 1.2D-01, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.825006 9 C s 182 11.916314 8 C pz
56 10.692113 3 C pz 124 10.706273 6 C pz
85 -9.820527 4 C pz 27 -9.170280 2 C pz
441 -8.286677 19 N s 153 -8.110078 7 C pz
122 -8.021176 6 C px 54 -6.666588 3 C px
Vector 139 Occ=0.000000D+00 E= 3.908518D-01
MO Center= -8.5D-01, 5.1D-02, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.529792 9 C s 441 -23.018859 19 N s
153 19.640108 7 C pz 53 -14.462472 3 C s
151 -11.969311 7 C px 150 -11.784571 7 C s
470 9.979675 20 O s 499 9.963397 21 O s
56 8.756942 3 C pz 444 -7.137967 19 N pz
Vector 140 Occ=0.000000D+00 E= 3.957508D-01
MO Center= 6.0D-01, -1.9D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 23.339496 13 N s 354 -23.420682 16 N s
180 -13.930081 8 C px 122 -13.490716 6 C px
296 -12.205404 14 O s 383 12.258591 17 O s
151 11.183634 7 C px 325 -9.382801 15 O s
412 9.357545 18 O s 124 -8.871192 6 C pz
Vector 141 Occ=0.000000D+00 E= 4.041207D-01
MO Center= -5.4D-01, -2.7D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.415350 9 C s 153 18.407034 7 C pz
441 -16.250868 19 N s 53 -12.138232 3 C s
56 11.912100 3 C pz 151 -11.579979 7 C px
267 -11.369498 13 N s 354 -11.297214 16 N s
121 8.521399 6 C s 179 8.513190 8 C s
Vector 142 Occ=0.000000D+00 E= 4.139849D-01
MO Center= 2.1D-01, 1.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 21.894385 13 N s 354 21.859971 16 N s
124 14.651699 6 C pz 180 -13.429793 8 C px
441 -11.047325 19 N s 325 -10.839563 15 O s
412 -10.800845 18 O s 153 -8.116069 7 C pz
357 -6.886679 16 N pz 56 6.519974 3 C pz
Vector 143 Occ=0.000000D+00 E= 4.205773D-01
MO Center= 8.8D-01, 5.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.213083 14 O s 383 8.214092 17 O s
441 8.219059 19 N s 325 -7.986738 15 O s
412 -7.983251 18 O s 146 -6.176721 7 C s
180 -5.420520 8 C px 270 -5.139398 13 N pz
356 -5.059569 16 N py 269 -4.852995 13 N py
Vector 144 Occ=0.000000D+00 E= 4.342532D-01
MO Center= -2.0D-01, 8.6D-02, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 15.336194 8 C px 354 15.375954 16 N s
267 -14.737678 13 N s 124 13.791455 6 C pz
122 7.821974 6 C px 78 -7.244108 4 C s
20 7.172690 2 C s 412 -6.281843 18 O s
325 6.121103 15 O s 151 -5.649606 7 C px
Vector 145 Occ=0.000000D+00 E= 4.368866D-01
MO Center= 2.7D-01, -9.8D-02, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 18.260466 13 N s 354 17.711192 16 N s
56 13.230313 3 C pz 180 -11.356122 8 C px
296 -9.702425 14 O s 383 -9.516914 17 O s
124 9.083404 6 C pz 25 8.546750 2 C px
54 -8.305517 3 C px 146 -8.342091 7 C s
Vector 146 Occ=0.000000D+00 E= 4.493303D-01
MO Center= -4.3D-01, -5.3D-03, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 49.197058 9 C s 53 -23.780419 3 C s
150 -23.632066 7 C s 153 22.632142 7 C pz
56 17.188232 3 C pz 441 -15.791641 19 N s
151 -12.275942 7 C px 54 -10.254412 3 C px
78 10.234558 4 C s 117 -9.503624 6 C s
Vector 147 Occ=0.000000D+00 E= 4.495214D-01
MO Center= 5.5D-01, -3.1D-02, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 11.461568 13 N pz 296 -11.365087 14 O s
151 10.949182 7 C px 383 10.349505 17 O s
180 -9.502728 8 C px 355 9.520740 16 N px
122 -8.246469 6 C px 267 8.159191 13 N s
325 8.091096 15 O s 354 -7.788545 16 N s
Vector 148 Occ=0.000000D+00 E= 4.538716D-01
MO Center= -4.8D-02, 1.7D-01, 7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 54.973693 9 C s 150 -28.976706 7 C s
53 -24.977378 3 C s 153 23.348354 7 C pz
441 22.558592 19 N s 151 -14.827026 7 C px
211 10.233218 9 C pz 470 -7.903336 20 O s
499 -7.719473 21 O s 78 -7.431463 4 C s
Vector 149 Occ=0.000000D+00 E= 4.606327D-01
MO Center= 8.6D-03, 1.5D-01, 9.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.677747 8 C px 267 -13.511649 13 N s
354 13.549686 16 N s 124 12.942831 6 C pz
325 12.830089 15 O s 412 -12.785370 18 O s
122 7.599763 6 C px 499 7.434943 21 O s
470 -7.378527 20 O s 357 -6.757412 16 N pz
Vector 150 Occ=0.000000D+00 E= 4.759555D-01
MO Center= 1.6D-01, -1.5D-01, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 44.555414 9 C s 150 -23.238826 7 C s
53 -20.916265 3 C s 153 19.027212 7 C pz
151 -11.884769 7 C px 441 8.359861 19 N s
211 8.303171 9 C pz 204 5.567130 9 C s
85 5.474711 4 C pz 209 -5.139270 9 C px
Vector 151 Occ=0.000000D+00 E= 4.793526D-01
MO Center= 7.9D-01, -3.8D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 36.410902 9 C s 153 18.399779 7 C pz
53 -17.574231 3 C s 150 -16.397997 7 C s
412 12.520858 18 O s 325 12.456918 15 O s
151 -11.401931 7 C px 56 11.163105 3 C pz
441 -10.545489 19 N s 383 -9.268507 17 O s
Vector 152 Occ=0.000000D+00 E= 4.826894D-01
MO Center= -2.7D-01, 8.3D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -8.210165 17 O s 296 8.160356 14 O s
356 4.732045 16 N py 81 -4.670850 4 C pz
175 -4.681378 8 C s 117 4.652936 6 C s
269 -4.564353 13 N py 470 -4.355054 20 O s
499 4.354610 21 O s 21 -4.320796 2 C px
Vector 153 Occ=0.000000D+00 E= 4.924325D-01
MO Center= -5.5D-01, -4.3D-02, 9.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.840315 9 C s 354 -4.759310 16 N s
267 -4.559266 13 N s 53 -4.261337 3 C s
150 -4.131412 7 C s 153 3.586212 7 C pz
55 -3.349854 3 C py 49 3.114391 3 C s
204 2.979044 9 C s 26 2.866930 2 C py
Vector 154 Occ=0.000000D+00 E= 4.950903D-01
MO Center= 5.6D-01, -2.1D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 12.514829 14 O s 383 -12.425900 17 O s
325 -9.847287 15 O s 412 9.863820 18 O s
117 -9.363817 6 C s 175 9.331334 8 C s
180 9.357981 8 C px 356 8.148865 16 N py
269 -7.824930 13 N py 270 -7.833379 13 N pz
Vector 155 Occ=0.000000D+00 E= 5.017500D-01
MO Center= -7.5D-01, -1.8D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -22.760259 20 O s 499 22.774560 21 O s
442 20.988490 19 N px 444 12.976292 19 N pz
25 9.575816 2 C px 85 9.347674 4 C pz
54 -6.895763 3 C px 180 -6.791904 8 C px
124 -5.946692 6 C pz 56 -4.270249 3 C pz
Vector 156 Occ=0.000000D+00 E= 5.102396D-01
MO Center= -1.1D-01, 1.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.835978 9 C s 441 -14.654565 19 N s
53 -10.915861 3 C s 56 10.575620 3 C pz
153 10.584431 7 C pz 49 10.272276 3 C s
150 -9.560422 7 C s 325 -7.124905 15 O s
412 -7.096378 18 O s 267 6.924671 13 N s
Vector 157 Occ=0.000000D+00 E= 5.136650D-01
MO Center= -7.5D-02, -1.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 20.840547 19 N px 470 -20.889063 20 O s
499 20.847847 21 O s 85 13.689445 4 C pz
25 13.369600 2 C px 444 12.891188 19 N pz
325 -10.689238 15 O s 412 10.738778 18 O s
124 -9.926674 6 C pz 180 -9.790149 8 C px
Vector 158 Occ=0.000000D+00 E= 5.256523D-01
MO Center= -2.0D-01, 3.4D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.396130 15 O s 412 -6.335571 18 O s
296 -5.392571 14 O s 383 5.321802 17 O s
356 -5.080552 16 N py 269 4.905622 13 N py
270 4.803227 13 N pz 355 4.060484 16 N px
181 -3.832222 8 C py 123 3.749642 6 C py
Vector 159 Occ=0.000000D+00 E= 5.288172D-01
MO Center= 9.7D-01, -1.0D-02, -1.6D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.104931 9 C s 153 13.835916 7 C pz
53 -10.331816 3 C s 150 -9.761467 7 C s
151 -8.403026 7 C px 412 5.406305 18 O s
325 5.339625 15 O s 383 -4.943585 17 O s
296 -4.893862 14 O s 56 4.630114 3 C pz
Vector 160 Occ=0.000000D+00 E= 5.374519D-01
MO Center= 7.6D-01, 1.8D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 12.087453 13 N s 354 -12.140192 16 N s
180 -10.173737 8 C px 124 -8.436358 6 C pz
122 -6.184253 6 C px 442 4.991614 19 N px
117 4.954970 6 C s 175 -4.943989 8 C s
25 4.668225 2 C px 85 4.539315 4 C pz
Vector 161 Occ=0.000000D+00 E= 5.461499D-01
MO Center= 9.8D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.931806 19 N s 49 -8.345120 3 C s
124 -5.882841 6 C pz 56 -5.807780 3 C pz
267 -5.366944 13 N s 153 5.068602 7 C pz
354 -5.061058 16 N s 204 -4.939928 9 C s
182 -4.714019 8 C pz 27 4.685589 2 C pz
Vector 162 Occ=0.000000D+00 E= 5.677119D-01
MO Center= -2.5D-01, 9.3D-02, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.348793 9 C s 153 14.702665 7 C pz
53 -14.449034 3 C s 150 -14.287887 7 C s
204 9.763827 9 C s 441 9.635574 19 N s
354 9.523219 16 N s 267 9.459205 13 N s
151 -9.170948 7 C px 27 7.462840 2 C pz
Vector 163 Occ=0.000000D+00 E= 5.777452D-01
MO Center= -5.7D-02, -6.8D-02, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.411773 19 N s 117 -8.202252 6 C s
175 -7.613044 8 C s 208 5.331442 9 C s
78 4.649420 4 C s 146 4.573208 7 C s
267 4.270262 13 N s 20 4.056674 2 C s
150 -3.921184 7 C s 176 -3.543263 8 C px
Vector 164 Occ=0.000000D+00 E= 5.785151D-01
MO Center= 5.9D-01, 1.6D-01, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -8.627577 16 N s 267 8.221362 13 N s
151 -6.375937 7 C px 175 6.367837 8 C s
20 -6.004306 2 C s 78 5.594216 4 C s
117 -5.550689 6 C s 25 -5.218531 2 C px
83 -4.032866 4 C px 153 -4.013983 7 C pz
Vector 165 Occ=0.000000D+00 E= 5.934827D-01
MO Center= 8.2D-01, 4.0D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.259846 9 C s 153 14.230397 7 C pz
204 14.278818 9 C s 53 -11.975607 3 C s
150 -10.145736 7 C s 151 -9.035818 7 C px
146 -8.435639 7 C s 121 7.082787 6 C s
179 7.067902 8 C s 85 6.534718 4 C pz
Vector 166 Occ=0.000000D+00 E= 5.961186D-01
MO Center= -5.3D-02, -8.7D-02, 8.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.725950 13 N s 354 -11.670488 16 N s
117 8.610066 6 C s 175 -8.613352 8 C s
442 -4.752945 19 N px 470 4.183256 20 O s
499 -4.178034 21 O s 27 3.889168 2 C pz
20 3.620484 2 C s 78 -3.629215 4 C s
Vector 167 Occ=0.000000D+00 E= 6.183926D-01
MO Center= 2.0D-02, -1.5D-01, -2.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.826367 3 C s 146 6.789237 7 C s
153 6.388783 7 C pz 117 -6.341489 6 C s
208 6.361186 9 C s 175 -6.260447 8 C s
152 -5.566025 7 C py 441 -5.539044 19 N s
151 -4.135788 7 C px 150 -3.939669 7 C s
Vector 168 Occ=0.000000D+00 E= 6.204679D-01
MO Center= 3.2D-01, -4.0D-02, -5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 -6.895127 16 N py 383 6.781825 17 O s
296 -6.727209 14 O s 269 6.561198 13 N py
412 -6.308545 18 O s 325 6.145807 15 O s
270 5.356437 13 N pz 83 -4.322508 4 C px
355 4.328538 16 N px 27 -3.465244 2 C pz
Vector 169 Occ=0.000000D+00 E= 6.277417D-01
MO Center= 4.7D-01, 1.5D-02, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -11.874172 19 N s 49 11.571161 3 C s
152 6.234715 7 C py 56 5.440549 3 C pz
208 4.972382 9 C s 210 -4.819313 9 C py
124 4.769437 6 C pz 226 -4.076192 10 H s
123 -4.022522 6 C py 180 -4.030728 8 C px
Vector 170 Occ=0.000000D+00 E= 6.307007D-01
MO Center= 1.8D-01, 1.3D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.191225 4 C px 27 5.489762 2 C pz
20 5.196402 2 C s 78 -5.208061 4 C s
25 5.023817 2 C px 3 -4.107856 1 H s
100 4.101633 5 H s 4 -3.789497 1 H s
101 3.775634 5 H s 54 -3.467223 3 C px
Vector 171 Occ=0.000000D+00 E= 6.436311D-01
MO Center= -5.2D-01, 1.2D-01, 8.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.042750 13 N s 354 -6.887240 16 N s
175 -6.427197 8 C s 83 -6.349301 4 C px
117 6.319018 6 C s 27 -6.172643 2 C pz
180 -5.092958 8 C px 3 4.703795 1 H s
100 -4.674986 5 H s 124 -4.528074 6 C pz
Vector 172 Occ=0.000000D+00 E= 6.463799D-01
MO Center= -1.4D-01, -4.2D-03, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 7.434185 7 C pz 124 -5.218239 6 C pz
354 -5.070305 16 N s 208 -4.898722 9 C s
267 -4.811217 13 N s 151 -4.680760 7 C px
226 4.643773 10 H s 182 -3.903444 8 C pz
180 3.715285 8 C px 117 3.576468 6 C s
Vector 173 Occ=0.000000D+00 E= 6.474171D-01
MO Center= -2.5D-01, -1.8D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.531131 6 C s 175 -6.559106 8 C s
83 -5.303840 4 C px 27 -4.892134 2 C pz
267 4.811487 13 N s 354 -4.771517 16 N s
4 3.577598 1 H s 101 -3.569794 5 H s
180 -3.303907 8 C px 124 -3.084669 6 C pz
Vector 174 Occ=0.000000D+00 E= 6.537064D-01
MO Center= 7.8D-01, -5.2D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 39.050031 9 C s 204 15.543159 9 C s
150 -15.085498 7 C s 53 -13.257696 3 C s
226 -8.881739 10 H s 146 -8.445166 7 C s
182 7.383652 8 C pz 211 6.471194 9 C pz
124 6.245609 6 C pz 122 -5.105878 6 C px
Vector 175 Occ=0.000000D+00 E= 6.692757D-01
MO Center= 3.1D-01, 6.1D-02, -5.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.762726 9 C s 153 12.602030 7 C pz
53 -9.118964 3 C s 150 -8.711582 7 C s
151 -7.785608 7 C px 49 5.594302 3 C s
146 -4.600977 7 C s 85 4.002145 4 C pz
121 3.325322 6 C s 179 3.327071 8 C s
Vector 176 Occ=0.000000D+00 E= 6.818593D-01
MO Center= 4.5D-01, 1.1D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.680084 3 C s 153 -10.095797 7 C pz
267 9.944529 13 N s 354 9.933464 16 N s
146 9.401733 7 C s 441 -8.569567 19 N s
151 6.205265 7 C px 20 -6.001146 2 C s
78 -5.989903 4 C s 263 -4.654189 13 N s
Vector 177 Occ=0.000000D+00 E= 6.887074D-01
MO Center= 4.8D-01, -9.5D-02, -7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.774764 9 C s 150 -11.227834 7 C s
53 -10.724505 3 C s 153 10.160288 7 C pz
441 7.939922 19 N s 350 7.108116 16 N s
263 7.070369 13 N s 267 -6.319031 13 N s
354 -6.324407 16 N s 151 -6.196224 7 C px
Vector 178 Occ=0.000000D+00 E= 7.095224D-01
MO Center= -8.6D-02, -2.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.966926 2 C s 78 -12.008051 4 C s
117 7.359495 6 C s 175 -7.318251 8 C s
470 6.588088 20 O s 499 -6.606937 21 O s
25 -6.257441 2 C px 263 -6.122298 13 N s
350 6.106584 16 N s 442 -5.334483 19 N px
Vector 179 Occ=0.000000D+00 E= 7.161226D-01
MO Center= -5.0D-01, -4.0D-02, 8.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.815336 9 C s 150 -12.677505 7 C s
117 -12.476544 6 C s 175 -12.535294 8 C s
49 -12.122867 3 C s 53 -10.465870 3 C s
20 9.255047 2 C s 78 9.168932 4 C s
153 8.031374 7 C pz 146 7.265878 7 C s
Vector 180 Occ=0.000000D+00 E= 7.246117D-01
MO Center= -5.4D-01, 3.7D-02, 9.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.934032 3 C s 204 -9.900977 9 C s
437 -5.900932 19 N s 175 5.635293 8 C s
117 5.419324 6 C s 208 -5.319053 9 C s
441 -5.220940 19 N s 78 -4.794345 4 C s
20 -4.562654 2 C s 150 4.214009 7 C s
Vector 181 Occ=0.000000D+00 E= 7.249709D-01
MO Center= 3.6D-01, 7.8D-02, -6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -7.508524 7 C px 180 7.433238 8 C px
350 7.405601 16 N s 263 -7.238960 13 N s
122 7.109295 6 C px 124 4.983932 6 C pz
153 -4.749621 7 C pz 325 4.099656 15 O s
182 3.925350 8 C pz 25 -3.898517 2 C px
Vector 182 Occ=0.000000D+00 E= 7.420535D-01
MO Center= 2.2D-01, 2.7D-01, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.805511 2 C s 78 -6.720085 4 C s
50 -5.977540 3 C px 151 5.506884 7 C px
122 -4.762381 6 C px 180 -4.262415 8 C px
21 -4.045876 2 C px 81 -3.692736 4 C pz
263 3.705346 13 N s 350 -3.641110 16 N s
Vector 183 Occ=0.000000D+00 E= 7.427760D-01
MO Center= -2.0D-01, -2.3D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.722505 3 C s 78 -7.973432 4 C s
20 -6.865869 2 C s 267 4.633240 13 N s
354 4.402257 16 N s 437 -4.344908 19 N s
204 -4.103956 9 C s 117 2.618806 6 C s
175 2.380199 8 C s 79 -2.138334 4 C px
Vector 184 Occ=0.000000D+00 E= 7.567948D-01
MO Center= -5.2D-02, 1.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.413512 9 C s 204 13.245452 9 C s
150 -7.827831 7 C s 53 -7.408080 3 C s
149 7.029624 7 C pz 437 -6.883453 19 N s
78 -6.009600 4 C s 20 -5.942923 2 C s
56 5.464011 3 C pz 49 5.403318 3 C s
Vector 185 Occ=0.000000D+00 E= 7.772391D-01
MO Center= -1.3D-01, 3.8D-02, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.856760 3 C px 20 -10.608079 2 C s
78 10.556221 4 C s 81 9.376918 4 C pz
21 9.103350 2 C px 118 -8.809671 6 C px
52 7.939469 3 C pz 178 -7.924671 8 C pz
147 -7.459015 7 C px 149 -4.594741 7 C pz
Vector 186 Occ=0.000000D+00 E= 7.897359D-01
MO Center= 3.5D-01, -4.1D-02, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.312743 8 C pz 117 -4.894178 6 C s
175 4.894695 8 C s 20 -4.640372 2 C s
78 4.633584 4 C s 23 4.323901 2 C pz
118 4.317488 6 C px 81 -3.876529 4 C pz
263 -3.644879 13 N s 350 3.656146 16 N s
Vector 187 Occ=0.000000D+00 E= 8.019968D-01
MO Center= 3.5D-01, -1.2D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.915799 7 C s 117 -9.196403 6 C s
175 -9.186587 8 C s 49 -7.643370 3 C s
78 7.374076 4 C s 20 7.329874 2 C s
176 5.428180 8 C px 120 -4.126195 6 C pz
267 4.027696 13 N s 354 4.029183 16 N s
Vector 188 Occ=0.000000D+00 E= 8.200165D-01
MO Center= 2.6D-01, -1.1D-02, -4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.982276 9 C s 208 -6.527821 9 C s
49 -5.230475 3 C s 263 4.740068 13 N s
350 4.725710 16 N s 150 4.289205 7 C s
153 -4.185791 7 C pz 53 3.802007 3 C s
270 -3.659767 13 N pz 437 3.607599 19 N s
Vector 189 Occ=0.000000D+00 E= 8.244334D-01
MO Center= -1.3D+00, 3.0D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.440156 9 C s 153 5.683357 7 C pz
146 5.111165 7 C s 150 -4.818770 7 C s
55 4.719222 3 C py 53 -4.647093 3 C s
204 4.390031 9 C s 443 -3.623201 19 N py
151 -3.509862 7 C px 149 3.397048 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.341197D-01
MO Center= 3.1D-01, -4.1D-02, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 8.449006 6 C pz 20 7.283167 2 C s
78 -7.289670 4 C s 147 -6.668860 7 C px
178 -6.519445 8 C pz 176 6.166015 8 C px
263 -4.933026 13 N s 350 4.936432 16 N s
442 -4.372792 19 N px 149 -4.107736 7 C pz
Vector 191 Occ=0.000000D+00 E= 8.555072D-01
MO Center= 5.3D-01, -2.2D-02, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.644943 4 C s 20 10.470522 2 C s
120 4.516513 6 C pz 178 -3.984090 8 C pz
147 -3.639399 7 C px 263 -3.624767 13 N s
350 3.558077 16 N s 270 -3.534731 13 N pz
383 -3.219454 17 O s 296 3.182472 14 O s
Vector 192 Occ=0.000000D+00 E= 8.564118D-01
MO Center= 5.5D-01, -3.9D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.281696 9 C s 150 -11.788241 7 C s
153 11.492090 7 C pz 53 -10.654319 3 C s
146 10.267324 7 C s 204 8.245349 9 C s
151 -7.177022 7 C px 20 -6.669249 2 C s
78 -6.336391 4 C s 178 6.090759 8 C pz
Vector 193 Occ=0.000000D+00 E= 8.664680D-01
MO Center= 3.3D-01, 6.5D-02, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.461057 13 N s 354 -6.336553 16 N s
263 -5.717387 13 N s 325 -5.663116 15 O s
350 5.673572 16 N s 412 5.628610 18 O s
20 -4.303020 2 C s 78 4.321610 4 C s
118 4.144236 6 C px 176 4.064521 8 C px
Vector 194 Occ=0.000000D+00 E= 8.701378D-01
MO Center= -8.3D-01, 6.6D-02, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -10.269346 19 N s 204 9.733803 9 C s
208 7.361695 9 C s 49 -7.155282 3 C s
25 -5.316252 2 C px 149 5.275310 7 C pz
354 5.260807 16 N s 85 5.209143 4 C pz
267 5.113496 13 N s 175 -4.528760 8 C s
Vector 195 Occ=0.000000D+00 E= 8.951192D-01
MO Center= 4.8D-01, -8.6D-03, -7.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 7.524244 7 C px 178 4.950501 8 C pz
149 4.598538 7 C pz 117 4.372512 6 C s
175 -4.355760 8 C s 354 -3.865377 16 N s
267 3.833192 13 N s 118 3.683202 6 C px
120 -3.442438 6 C pz 20 -2.764454 2 C s
Vector 196 Occ=0.000000D+00 E= 9.035816D-01
MO Center= 1.4D-01, -9.8D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.417634 7 C s 204 -8.193664 9 C s
49 -5.993832 3 C s 208 -4.230101 9 C s
441 -4.058168 19 N s 437 3.932168 19 N s
124 -3.333886 6 C pz 149 -3.314233 7 C pz
178 3.293793 8 C pz 118 -3.064288 6 C px
Vector 197 Occ=0.000000D+00 E= 9.053220D-01
MO Center= 2.0D-01, -1.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.879795 7 C s 208 10.387779 9 C s
117 -8.944351 6 C s 175 -8.898104 8 C s
20 6.630820 2 C s 78 6.658469 4 C s
153 6.323380 7 C pz 53 -5.752331 3 C s
52 5.620460 3 C pz 150 -5.594282 7 C s
Vector 198 Occ=0.000000D+00 E= 9.114413D-01
MO Center= 3.4D-01, -1.4D-01, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -8.321787 8 C s 117 8.264508 6 C s
267 -7.444330 13 N s 354 7.400929 16 N s
118 6.816298 6 C px 147 6.311366 7 C px
178 6.155283 8 C pz 21 -4.221695 2 C px
149 3.914051 7 C pz 79 -3.420551 4 C px
Vector 199 Occ=0.000000D+00 E= 9.337528D-01
MO Center= 3.0D-01, 1.6D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.032181 3 C s 208 -9.635742 9 C s
437 -6.605585 19 N s 117 5.606187 6 C s
175 5.549585 8 C s 150 5.051675 7 C s
53 4.997910 3 C s 153 -4.411845 7 C pz
20 -3.235078 2 C s 78 -3.220094 4 C s
Vector 200 Occ=0.000000D+00 E= 9.440710D-01
MO Center= 6.5D-02, -1.0D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.652573 3 C s 204 6.910603 9 C s
146 -6.793851 7 C s 208 6.201383 9 C s
437 -6.163529 19 N s 149 3.243977 7 C pz
52 3.066669 3 C pz 440 2.650528 19 N pz
124 2.471542 6 C pz 150 -2.464626 7 C s
Vector 201 Occ=0.000000D+00 E= 9.585068D-01
MO Center= -3.3D-01, -3.4D-02, 5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.499316 3 C pz 437 -7.051607 19 N s
175 -6.480166 8 C s 117 -6.424193 6 C s
20 5.528847 2 C s 78 5.533613 4 C s
50 -4.531202 3 C px 124 4.144659 6 C pz
85 -3.950354 4 C pz 153 -3.576180 7 C pz
Vector 202 Occ=0.000000D+00 E= 9.718188D-01
MO Center= -5.0D-01, -1.7D-01, 8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -3.682940 16 N s 263 3.629690 13 N s
118 -3.214856 6 C px 176 -3.023669 8 C px
25 2.219314 2 C px 147 -2.185587 7 C px
120 -1.877135 6 C pz 178 -1.870539 8 C pz
180 -1.823445 8 C px 85 1.792379 4 C pz
Vector 203 Occ=0.000000D+00 E= 9.813525D-01
MO Center= 1.2D-01, -9.8D-03, -2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -5.592497 8 C s 117 5.551525 6 C s
267 -4.422618 13 N s 354 4.406935 16 N s
81 4.296342 4 C pz 21 3.655640 2 C px
321 -2.880707 15 O s 408 2.877257 18 O s
20 2.648686 2 C s 78 -2.602786 4 C s
Vector 204 Occ=0.000000D+00 E= 1.009665D+00
MO Center= 2.3D-01, 4.2D-02, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 22.315728 7 C s 437 7.940317 19 N s
178 6.954650 8 C pz 117 -6.835663 6 C s
118 -6.868795 6 C px 175 -6.765897 8 C s
49 -6.541142 3 C s 204 -4.490036 9 C s
81 3.707966 4 C pz 149 3.627563 7 C pz
Vector 205 Occ=0.000000D+00 E= 1.016365D+00
MO Center= 3.2D-01, -1.4D-02, -5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.113971 8 C s 117 6.026997 6 C s
180 4.635456 8 C px 147 4.472055 7 C px
124 4.341585 6 C pz 263 -4.210176 13 N s
350 4.125533 16 N s 118 4.058103 6 C px
178 3.915077 8 C pz 85 -3.782470 4 C pz
Vector 206 Occ=0.000000D+00 E= 1.022344D+00
MO Center= 5.4D-01, 4.5D-02, -7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 4.075774 15 O s 412 -4.045330 18 O s
120 -3.039913 6 C pz 296 2.984986 14 O s
383 -2.883341 17 O s 176 -2.736009 8 C px
50 -2.721065 3 C px 23 2.667669 2 C pz
263 -2.628252 13 N s 81 -2.468540 4 C pz
Vector 207 Occ=0.000000D+00 E= 1.022533D+00
MO Center= -1.6D-02, -2.6D-02, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.043338 9 C s 153 5.940304 7 C pz
441 -5.735237 19 N s 49 -5.375286 3 C s
52 5.347201 3 C pz 150 -4.596102 7 C s
53 -4.497234 3 C s 151 -3.746392 7 C px
350 3.536738 16 N s 50 -3.423620 3 C px
Vector 208 Occ=0.000000D+00 E= 1.044810D+00
MO Center= 1.2D-01, 9.7D-03, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.291506 4 C s 20 13.157772 2 C s
49 -12.752297 3 C s 52 7.795075 3 C pz
79 5.640097 4 C px 50 -4.863776 3 C px
117 -4.734914 6 C s 175 -4.679581 8 C s
23 -4.550763 2 C pz 325 4.183635 15 O s
Vector 209 Occ=0.000000D+00 E= 1.050558D+00
MO Center= -6.9D-01, -5.0D-02, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.160401 4 C s 20 -4.795872 2 C s
120 -2.984096 6 C pz 180 -2.955160 8 C px
147 2.755108 7 C px 178 2.568598 8 C pz
117 -2.487918 6 C s 124 -2.494450 6 C pz
79 2.118173 4 C px 470 -1.917115 20 O s
Vector 210 Occ=0.000000D+00 E= 1.051566D+00
MO Center= -1.0D-02, 1.3D-02, 2.0D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.014277 2 C s 78 15.342454 4 C s
208 -9.916576 9 C s 52 9.319438 3 C pz
49 -9.099576 3 C s 175 -8.092215 8 C s
117 -7.847195 6 C s 23 -7.075638 2 C pz
79 6.844887 4 C px 437 -6.743621 19 N s
Vector 211 Occ=0.000000D+00 E= 1.065308D+00
MO Center= -8.0D-01, 1.8D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -5.279990 4 C s 20 5.077102 2 C s
118 -3.328216 6 C px 147 -3.297189 7 C px
178 -3.254637 8 C pz 296 2.910494 14 O s
383 -2.899153 17 O s 50 -2.408832 3 C px
149 -1.998467 7 C pz 470 1.952687 20 O s
Vector 212 Occ=0.000000D+00 E= 1.071633D+00
MO Center= -1.4D+00, 8.0D-02, 2.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.446596 9 C s 437 12.349265 19 N s
441 11.366442 19 N s 153 11.202484 7 C pz
470 -8.035489 20 O s 499 -7.969167 21 O s
53 -6.959722 3 C s 151 -6.951056 7 C px
27 6.542349 2 C pz 150 -6.541676 7 C s
Vector 213 Occ=0.000000D+00 E= 1.085657D+00
MO Center= -3.9D-01, -2.6D-02, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.622390 4 C s 20 10.556399 2 C s
117 -8.503963 6 C s 175 -8.442448 8 C s
49 -6.390431 3 C s 208 6.304324 9 C s
153 5.875464 7 C pz 146 5.572148 7 C s
149 5.455215 7 C pz 204 5.467958 9 C s
Vector 214 Occ=0.000000D+00 E= 1.088176D+00
MO Center= -2.3D-01, 4.6D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.140812 6 C s 175 13.202799 8 C s
146 -11.788348 7 C s 20 -10.852375 2 C s
78 -10.866754 4 C s 149 -6.999462 7 C pz
176 -5.777926 8 C px 23 5.279283 2 C pz
79 -5.119285 4 C px 120 4.929073 6 C pz
Vector 215 Occ=0.000000D+00 E= 1.092108D+00
MO Center= -2.8D-01, 2.3D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 6.512817 7 C px 117 5.287556 6 C s
175 -4.828284 8 C s 50 -4.691036 3 C px
118 4.223030 6 C px 178 4.187725 8 C pz
354 3.882606 16 N s 149 3.858580 7 C pz
267 -3.877278 13 N s 438 3.807340 19 N px
Vector 216 Occ=0.000000D+00 E= 1.100689D+00
MO Center= -6.6D-02, 2.7D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.510749 6 C s 175 -7.315145 8 C s
147 5.051698 7 C px 124 -4.999386 6 C pz
180 -4.422455 8 C px 383 4.435768 17 O s
354 -3.978272 16 N s 149 3.778936 7 C pz
499 -3.393691 21 O s 78 -3.243552 4 C s
Vector 217 Occ=0.000000D+00 E= 1.101801D+00
MO Center= 7.3D-01, -5.7D-02, -8.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.287151 13 N s 354 10.524626 16 N s
204 -9.430625 9 C s 180 -7.760793 8 C px
124 7.036102 6 C pz 296 -6.823080 14 O s
49 -6.687927 3 C s 20 6.629264 2 C s
78 6.274820 4 C s 383 -6.039504 17 O s
Vector 218 Occ=0.000000D+00 E= 1.106814D+00
MO Center= 1.1D-01, 3.7D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.062708 2 C s 78 -7.756661 4 C s
120 5.179521 6 C pz 354 5.141990 16 N s
267 -4.854066 13 N s 470 4.692716 20 O s
499 -4.655853 21 O s 176 4.165834 8 C px
180 3.501541 8 C px 178 -3.398117 8 C pz
Vector 219 Occ=0.000000D+00 E= 1.113245D+00
MO Center= 3.2D-01, -3.8D-02, -7.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.680109 7 C s 175 -12.483421 8 C s
176 10.440482 8 C px 49 -9.714035 3 C s
20 9.591464 2 C s 149 7.595798 7 C pz
78 6.915041 4 C s 23 -6.302264 2 C pz
263 -4.613020 13 N s 52 4.258454 3 C pz
Vector 220 Occ=0.000000D+00 E= 1.113428D+00
MO Center= -5.8D-02, -5.0D-02, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.671607 7 C s 49 -15.855359 3 C s
117 -15.893004 6 C s 78 14.360061 4 C s
20 12.682398 2 C s 175 -10.396301 8 C s
79 8.426560 4 C px 120 -8.399493 6 C pz
118 -8.278033 6 C px 147 -7.626562 7 C px
Vector 221 Occ=0.000000D+00 E= 1.126727D+00
MO Center= 1.7D-01, -2.2D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.879644 3 C s 146 -5.218756 7 C s
208 -4.697639 9 C s 21 4.354017 2 C px
81 -4.305172 4 C pz 204 -4.222084 9 C s
441 -2.713299 19 N s 52 -2.679229 3 C pz
267 -2.515199 13 N s 354 -2.491051 16 N s
Vector 222 Occ=0.000000D+00 E= 1.129861D+00
MO Center= 3.1D-01, 1.0D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.137934 9 C s 146 -7.570775 7 C s
117 7.277804 6 C s 175 7.233611 8 C s
53 -6.093932 3 C s 153 6.123612 7 C pz
204 5.362479 9 C s 150 -5.257472 7 C s
56 3.895513 3 C pz 151 -3.902297 7 C px
Vector 223 Occ=0.000000D+00 E= 1.140598D+00
MO Center= -5.4D-01, -1.3D-01, 8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 6.355476 4 C pz 21 5.644328 2 C px
175 -5.089394 8 C s 50 4.885150 3 C px
117 4.759310 6 C s 178 -4.781022 8 C pz
354 4.263386 16 N s 267 -4.234535 13 N s
118 -4.163893 6 C px 296 4.038933 14 O s
Vector 224 Occ=0.000000D+00 E= 1.145782D+00
MO Center= 1.2D-01, -1.5D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.546650 2 C s 78 -10.465309 4 C s
325 7.540820 15 O s 412 -7.410788 18 O s
178 -6.853818 8 C pz 296 -5.332257 14 O s
383 5.320066 17 O s 118 -5.129893 6 C px
147 -5.078965 7 C px 23 -5.050895 2 C pz
Vector 225 Occ=0.000000D+00 E= 1.148002D+00
MO Center= 2.2D-01, 2.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 25.721192 6 C s 175 25.647991 8 C s
146 -22.469261 7 C s 78 -20.852614 4 C s
20 -20.071778 2 C s 49 15.328544 3 C s
149 -13.596158 7 C pz 176 -13.338624 8 C px
120 12.232163 6 C pz 79 -10.566079 4 C px
Vector 226 Occ=0.000000D+00 E= 1.152385D+00
MO Center= 4.6D-01, 3.2D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.581574 8 C px 354 3.571625 16 N s
267 -3.545888 13 N s 117 2.967048 6 C s
124 2.785958 6 C pz 175 -2.610557 8 C s
499 -2.548475 21 O s 122 2.497249 6 C px
470 2.492813 20 O s 379 -2.423146 17 O s
Vector 227 Occ=0.000000D+00 E= 1.161274D+00
MO Center= 1.6D-01, -1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.254301 8 C s 117 -9.198346 6 C s
20 8.792811 2 C s 208 -8.437989 9 C s
78 8.013955 4 C s 441 -6.365322 19 N s
437 -5.960025 19 N s 23 -5.030904 2 C pz
52 4.958176 3 C pz 150 4.516386 7 C s
Vector 228 Occ=0.000000D+00 E= 1.165095D+00
MO Center= 2.9D-01, -8.2D-02, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.946441 4 C s 470 -7.585391 20 O s
20 7.513990 2 C s 499 7.392159 21 O s
383 6.310081 17 O s 296 -6.106804 14 O s
50 -5.890630 3 C px 355 5.288387 16 N px
442 4.968543 19 N px 270 4.891111 13 N pz
Vector 229 Occ=0.000000D+00 E= 1.169841D+00
MO Center= 5.2D-01, -8.2D-03, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 21.514730 2 C s 78 21.461993 4 C s
49 -21.296199 3 C s 146 21.168280 7 C s
175 -13.794799 8 C s 117 -13.707409 6 C s
79 9.757720 4 C px 149 9.648444 7 C pz
354 -9.572885 16 N s 267 -9.474765 13 N s
Vector 230 Occ=0.000000D+00 E= 1.180485D+00
MO Center= 5.3D-01, -5.3D-03, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 32.631976 9 C s 150 -15.538338 7 C s
153 15.448050 7 C pz 53 -15.322620 3 C s
49 12.299895 3 C s 78 -11.899458 4 C s
20 -10.940729 2 C s 151 -10.068255 7 C px
412 -7.797758 18 O s 325 -7.644822 15 O s
Vector 231 Occ=0.000000D+00 E= 1.181383D+00
MO Center= 3.2D-01, 3.5D-02, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -10.717687 13 N s 20 10.599313 2 C s
354 10.431740 16 N s 117 -9.876733 6 C s
175 9.676110 8 C s 78 -9.193644 4 C s
499 7.877960 21 O s 470 -7.608097 20 O s
383 -7.470515 17 O s 296 6.877653 14 O s
Vector 232 Occ=0.000000D+00 E= 1.185278D+00
MO Center= 7.0D-01, -4.8D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.503381 13 N s 354 -11.388308 16 N s
325 -10.012866 15 O s 175 -9.797085 8 C s
117 9.746622 6 C s 412 9.720563 18 O s
78 -7.816073 4 C s 20 7.535812 2 C s
180 -6.673721 8 C px 124 -5.762900 6 C pz
Vector 233 Occ=0.000000D+00 E= 1.191234D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.751995 9 C s 441 -15.633607 19 N s
20 14.081951 2 C s 78 14.116421 4 C s
117 -13.453011 6 C s 175 -13.361796 8 C s
153 11.634179 7 C pz 56 9.743673 3 C pz
146 9.725746 7 C s 53 -9.589780 3 C s
Vector 234 Occ=0.000000D+00 E= 1.197037D+00
MO Center= 6.6D-01, -2.7D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.968891 9 C s 153 9.226143 7 C pz
53 -8.537531 3 C s 204 8.121373 9 C s
150 -7.465379 7 C s 49 6.590561 3 C s
146 -6.424413 7 C s 151 -5.754604 7 C px
383 3.900890 17 O s 296 3.839500 14 O s
Vector 235 Occ=0.000000D+00 E= 1.208965D+00
MO Center= 5.3D-01, -5.2D-02, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.897498 7 C s 325 9.764005 15 O s
412 9.708182 18 O s 270 5.520048 13 N pz
175 -5.238064 8 C s 117 -5.139187 6 C s
355 -4.775382 16 N px 296 -4.722028 14 O s
383 -4.715121 17 O s 356 4.268956 16 N py
Vector 236 Occ=0.000000D+00 E= 1.214244D+00
MO Center= -3.5D-01, 6.6D-02, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.667329 14 O s 383 -7.668810 17 O s
325 -6.054866 15 O s 412 6.014163 18 O s
178 5.564815 8 C pz 81 -5.361353 4 C pz
118 4.802544 6 C px 21 -4.670405 2 C px
356 4.276984 16 N py 147 4.107054 7 C px
Vector 237 Occ=0.000000D+00 E= 1.224478D+00
MO Center= 2.4D-01, -6.1D-02, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 14.414867 13 N s 354 -14.317656 16 N s
117 -11.639673 6 C s 175 11.669889 8 C s
180 -8.768979 8 C px 325 -8.603810 15 O s
412 8.611697 18 O s 147 -8.097449 7 C px
20 -7.963281 2 C s 78 7.938199 4 C s
Vector 238 Occ=0.000000D+00 E= 1.229660D+00
MO Center= -1.3D-01, 1.1D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.222456 13 N s 354 -11.208186 16 N s
175 -10.347023 8 C s 180 -10.292298 8 C px
117 9.586611 6 C s 470 -9.340691 20 O s
50 -8.503569 3 C px 499 8.517650 21 O s
124 -8.422535 6 C pz 147 8.106312 7 C px
Vector 239 Occ=0.000000D+00 E= 1.231850D+00
MO Center= 6.6D-03, 2.2D-02, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -13.133172 19 N s 49 12.912537 3 C s
354 -8.314346 16 N s 153 8.258035 7 C pz
208 7.786509 9 C s 267 -7.186685 13 N s
117 6.908445 6 C s 412 6.455405 18 O s
325 6.354306 15 O s 175 5.913859 8 C s
Vector 240 Occ=0.000000D+00 E= 1.234146D+00
MO Center= 4.8D-01, 6.6D-02, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 13.841434 13 N s 354 13.357633 16 N s
441 -12.379089 19 N s 208 -8.938327 9 C s
146 -8.171226 7 C s 204 6.435572 9 C s
150 5.996509 7 C s 325 -5.789603 15 O s
412 -5.788701 18 O s 292 5.552391 14 O s
Vector 241 Occ=0.000000D+00 E= 1.254078D+00
MO Center= -6.0D-02, -1.3D-01, 7.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.393373 9 C s 117 -10.713239 6 C s
175 -10.553659 8 C s 204 9.273291 9 C s
153 8.546937 7 C pz 53 -8.054628 3 C s
150 -7.891242 7 C s 20 7.245730 2 C s
78 7.221589 4 C s 149 6.692774 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.269452D+00
MO Center= 2.1D-02, 1.5D-01, -8.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.828793 9 C s 441 13.342577 19 N s
153 11.368311 7 C pz 150 -10.844687 7 C s
53 -9.437393 3 C s 296 -9.044962 14 O s
383 -8.904195 17 O s 325 8.538235 15 O s
412 8.414657 18 O s 151 -6.964981 7 C px
Vector 243 Occ=0.000000D+00 E= 1.277297D+00
MO Center= 2.9D-01, -8.4D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -11.525014 17 O s 296 11.431157 14 O s
470 -9.868898 20 O s 499 9.802084 21 O s
412 9.131544 18 O s 325 -9.005511 15 O s
270 -8.881364 13 N pz 442 8.917466 19 N px
355 -7.254709 16 N px 20 7.122998 2 C s
Vector 244 Occ=0.000000D+00 E= 1.287982D+00
MO Center= -1.3D-01, -2.9D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 9.689718 7 C px 442 7.564875 19 N px
178 7.398116 8 C pz 499 6.650247 21 O s
470 -6.567319 20 O s 118 6.092491 6 C px
149 6.102421 7 C pz 50 -6.002855 3 C px
180 -5.818717 8 C px 124 -5.091694 6 C pz
Vector 245 Occ=0.000000D+00 E= 1.295057D+00
MO Center= 3.9D-01, -2.2D-03, -6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.898155 3 C s 146 -16.096155 7 C s
208 15.554432 9 C s 20 -13.451893 2 C s
78 -13.402868 4 C s 149 -10.951447 7 C pz
176 -9.252468 8 C px 53 -7.364293 3 C s
79 -7.308045 4 C px 120 7.146592 6 C pz
Vector 246 Occ=0.000000D+00 E= 1.296120D+00
MO Center= 4.0D-01, -1.8D-03, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 23.352805 6 C s 175 23.301196 8 C s
20 -20.445029 2 C s 78 -20.469869 4 C s
208 -15.439147 9 C s 23 10.909471 2 C pz
146 -10.723170 7 C s 120 9.826785 6 C pz
441 9.397431 19 N s 79 -8.638042 4 C px
Vector 247 Occ=0.000000D+00 E= 1.309714D+00
MO Center= -6.5D-01, -4.4D-02, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.797741 9 C s 441 -14.001487 19 N s
117 -13.276196 6 C s 175 -13.293373 8 C s
56 8.635541 3 C pz 153 8.200807 7 C pz
53 -8.134772 3 C s 20 7.373953 2 C s
78 7.300297 4 C s 149 6.875375 7 C pz
Vector 248 Occ=0.000000D+00 E= 1.320562D+00
MO Center= -6.6D-01, -3.6D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.015915 20 O s 499 -15.018748 21 O s
442 -12.015120 19 N px 78 -9.747075 4 C s
20 9.641662 2 C s 466 -8.787054 20 O s
495 8.782861 21 O s 296 8.354473 14 O s
383 -8.317876 17 O s 117 8.259638 6 C s
Vector 249 Occ=0.000000D+00 E= 1.326252D+00
MO Center= -1.7D-01, 9.4D-02, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -11.051952 8 C s 117 10.971675 6 C s
442 4.982937 19 N px 147 4.767128 7 C px
118 4.347107 6 C px 50 -4.084049 3 C px
178 4.024898 8 C pz 21 -3.959637 2 C px
180 -3.974883 8 C px 20 3.779033 2 C s
Vector 250 Occ=0.000000D+00 E= 1.335642D+00
MO Center= -7.4D-01, 2.4D-02, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 14.268803 3 C px 470 -11.618766 20 O s
499 11.614922 21 O s 81 10.588514 4 C pz
442 10.002679 19 N px 21 9.723115 2 C px
52 8.836500 3 C pz 466 8.635440 20 O s
495 -8.633280 21 O s 20 -7.420057 2 C s
Vector 251 Occ=0.000000D+00 E= 1.350709D+00
MO Center= 3.8D-01, -6.8D-02, -6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.154685 7 C px 117 5.084371 6 C s
175 -5.106343 8 C s 325 3.788011 15 O s
412 -3.762248 18 O s 178 3.544752 8 C pz
120 -3.418219 6 C pz 149 3.219339 7 C pz
50 2.707481 3 C px 470 2.442843 20 O s
Vector 252 Occ=0.000000D+00 E= 1.353325D+00
MO Center= -4.5D-02, 1.2D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.573956 9 C s 146 10.385584 7 C s
49 -7.956504 3 C s 150 -6.463044 7 C s
437 5.710802 19 N s 53 -5.325742 3 C s
204 4.792130 9 C s 153 4.590636 7 C pz
354 -4.462786 16 N s 267 -3.852282 13 N s
Vector 253 Occ=0.000000D+00 E= 1.354094D+00
MO Center= 2.2D-01, 3.4D-02, -4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.333897 4 C s 20 7.155364 2 C s
178 -6.664701 8 C pz 118 -6.425046 6 C px
147 -5.940252 7 C px 267 -4.988544 13 N s
354 4.509038 16 N s 180 4.064071 8 C px
81 3.777148 4 C pz 325 3.756155 15 O s
Vector 254 Occ=0.000000D+00 E= 1.382947D+00
MO Center= 3.1D-01, 2.3D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.266884 3 C s 146 13.737755 7 C s
20 -10.584695 2 C s 78 -10.600828 4 C s
441 -7.760456 19 N s 45 -5.666574 3 C s
52 -4.810523 3 C pz 21 4.737615 2 C px
79 -4.637829 4 C px 66 -4.465947 3 C dyy
Vector 255 Occ=0.000000D+00 E= 1.387584D+00
MO Center= 4.4D-01, -1.8D-02, -7.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.786743 6 C s 175 -6.732429 8 C s
383 5.152280 17 O s 296 -5.098779 14 O s
83 -4.983275 4 C px 499 -4.543464 21 O s
470 4.476425 20 O s 25 -4.394384 2 C px
178 -4.235710 8 C pz 412 -4.203977 18 O s
Vector 256 Occ=0.000000D+00 E= 1.408848D+00
MO Center= -7.8D-02, -8.5D-02, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.086141 9 C s 49 -9.849073 3 C s
153 9.649570 7 C pz 53 -8.802728 3 C s
150 -8.369528 7 C s 204 7.832098 9 C s
78 6.392889 4 C s 20 6.271387 2 C s
151 -6.006085 7 C px 267 -3.313813 13 N s
Vector 257 Occ=0.000000D+00 E= 1.416830D+00
MO Center= -3.5D-02, -5.9D-02, 6.7D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -12.767056 8 C pz 78 -12.657001 4 C s
20 12.447518 2 C s 147 -11.931092 7 C px
118 -11.800483 6 C px 149 -7.708063 7 C pz
120 5.234522 6 C pz 81 4.381462 4 C pz
117 4.368694 6 C s 23 -3.884108 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.417998D+00
MO Center= 3.2D-01, -1.3D-01, -4.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.793874 8 C s 117 8.547631 6 C s
149 -6.614703 7 C pz 20 -5.067553 2 C s
120 4.692891 6 C pz 147 4.677710 7 C px
23 4.401384 2 C pz 78 -4.302933 4 C s
176 -4.245026 8 C px 79 -3.785061 4 C px
Vector 259 Occ=0.000000D+00 E= 1.430480D+00
MO Center= 7.4D-01, 1.3D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 24.798420 7 C s 117 -11.091082 6 C s
175 -11.119478 8 C s 208 9.790153 9 C s
178 8.917015 8 C pz 118 -8.732108 6 C px
150 -5.787053 7 C s 153 5.159863 7 C pz
78 -4.844238 4 C s 437 4.851768 19 N s
Vector 260 Occ=0.000000D+00 E= 1.458363D+00
MO Center= -1.5D-02, -3.6D-02, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.646742 2 C s 78 -24.477081 4 C s
175 -12.972304 8 C s 117 12.818642 6 C s
50 -10.036821 3 C px 176 8.675963 8 C px
120 8.307446 6 C pz 263 -8.129500 13 N s
350 8.142922 16 N s 21 -6.503030 2 C px
Vector 261 Occ=0.000000D+00 E= 1.465120D+00
MO Center= 2.4D-01, -1.7D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.930109 3 C s 78 -13.718169 4 C s
20 -13.581240 2 C s 117 12.848545 6 C s
175 12.781635 8 C s 146 -10.840886 7 C s
204 6.832616 9 C s 79 -3.618371 4 C px
441 -3.619606 19 N s 23 3.462488 2 C pz
Vector 262 Occ=0.000000D+00 E= 1.474322D+00
MO Center= 2.8D-01, -8.1D-02, -4.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.277807 7 C s 49 -12.308825 3 C s
117 -11.504758 6 C s 175 -11.512413 8 C s
263 4.583113 13 N s 350 4.603439 16 N s
21 -3.653619 2 C px 437 3.539894 19 N s
79 3.509832 4 C px 118 -3.333267 6 C px
Vector 263 Occ=0.000000D+00 E= 1.478423D+00
MO Center= 8.4D-01, 2.1D-02, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.203964 6 C s 175 -6.144568 8 C s
50 5.037552 3 C px 81 4.538394 4 C pz
21 3.874286 2 C px 52 3.198506 3 C pz
325 -3.046126 15 O s 412 3.010929 18 O s
23 -2.600567 2 C pz 219 2.287215 9 C dxy
Vector 264 Occ=0.000000D+00 E= 1.479703D+00
MO Center= 3.4D-01, 4.3D-02, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -23.064891 3 C s 20 22.728278 2 C s
78 22.819862 4 C s 117 -10.901970 6 C s
175 -10.762449 8 C s 153 7.076927 7 C pz
52 6.888749 3 C pz 441 5.929453 19 N s
178 -5.835609 8 C pz 23 -5.759966 2 C pz
Vector 265 Occ=0.000000D+00 E= 1.483104D+00
MO Center= -1.2D+00, 8.0D-03, 2.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.944892 7 C px 178 5.827673 8 C pz
118 4.528282 6 C px 149 3.869165 7 C pz
120 -3.091358 6 C pz 175 -2.467126 8 C s
81 -2.407851 4 C pz 20 -2.196970 2 C s
21 -2.081493 2 C px 117 1.922930 6 C s
Vector 266 Occ=0.000000D+00 E= 1.491335D+00
MO Center= -3.3D-02, 4.1D-02, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.587842 7 C px 117 5.196786 6 C s
178 5.004896 8 C pz 175 -4.607457 8 C s
118 4.357675 6 C px 149 3.258226 7 C pz
50 -2.641664 3 C px 120 -2.599167 6 C pz
81 -2.471670 4 C pz 21 -2.155304 2 C px
Vector 267 Occ=0.000000D+00 E= 1.499690D+00
MO Center= 6.4D-01, 3.4D-01, -1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 21.546658 6 C s 175 21.649911 8 C s
146 -20.691739 7 C s 20 -16.375790 2 C s
78 -16.362004 4 C s 49 12.581074 3 C s
149 -9.726390 7 C pz 176 -7.113148 8 C px
204 6.983871 9 C s 52 -6.784815 3 C pz
Vector 268 Occ=0.000000D+00 E= 1.525294D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 11.695326 9 C s 208 10.106221 9 C s
20 -5.444460 2 C s 78 -5.429833 4 C s
117 5.322301 6 C s 175 5.315736 8 C s
150 -4.162875 7 C s 81 3.892994 4 C pz
200 -3.832710 9 C s 178 3.647844 8 C pz
Vector 269 Occ=0.000000D+00 E= 1.534006D+00
MO Center= 5.8D-01, 3.4D-02, -9.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.997961 7 C s 117 -6.937200 6 C s
175 -6.959952 8 C s 149 5.033944 7 C pz
20 3.845129 2 C s 78 3.845028 4 C s
118 -3.475559 6 C px 200 3.441747 9 C s
176 3.268434 8 C px 147 -3.166189 7 C px
Vector 270 Occ=0.000000D+00 E= 1.546515D+00
MO Center= 3.2D-01, 1.2D-01, -5.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.748201 8 C pz 147 9.481677 7 C px
81 -8.777603 4 C pz 118 8.169516 6 C px
120 -7.656252 6 C pz 50 -7.097872 3 C px
21 -6.800329 2 C px 23 5.789423 2 C pz
149 5.777084 7 C pz 350 -4.415721 16 N s
Vector 271 Occ=0.000000D+00 E= 1.547110D+00
MO Center= -1.3D-01, -4.7D-02, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 12.343194 9 C s 208 10.888023 9 C s
49 -6.597769 3 C s 437 5.764306 19 N s
146 -5.449656 7 C s 53 -5.309561 3 C s
150 -5.334866 7 C s 441 4.935079 19 N s
153 4.279936 7 C pz 200 -3.951512 9 C s
Vector 272 Occ=0.000000D+00 E= 1.577105D+00
MO Center= 6.3D-01, -5.0D-02, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.845748 8 C pz 118 5.706261 6 C px
263 -5.500490 13 N s 350 5.500402 16 N s
147 4.861193 7 C px 21 -4.458808 2 C px
81 -4.428224 4 C pz 20 -4.345646 2 C s
78 4.323497 4 C s 267 3.261394 13 N s
Vector 273 Occ=0.000000D+00 E= 1.578752D+00
MO Center= -4.5D-01, 6.5D-02, 7.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 7.139536 2 C px 118 -6.570670 6 C px
81 6.359218 4 C pz 50 6.267734 3 C px
178 -6.036614 8 C pz 147 -4.779328 7 C px
83 4.592011 4 C px 52 3.873675 3 C pz
3 -3.699277 1 H s 100 3.706076 5 H s
Vector 274 Occ=0.000000D+00 E= 1.597196D+00
MO Center= 7.3D-01, 9.9D-02, -1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.927936 7 C pz 204 7.705828 9 C s
146 7.033547 7 C s 118 -5.503031 6 C px
117 -5.463910 6 C s 175 -5.462074 8 C s
263 -4.955686 13 N s 350 -4.954214 16 N s
147 -4.927515 7 C px 176 4.949436 8 C px
Vector 275 Occ=0.000000D+00 E= 1.606459D+00
MO Center= 2.5D-01, -9.8D-02, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.951948 3 C px 81 11.793753 4 C pz
21 10.084182 2 C px 178 -9.589135 8 C pz
147 -8.060918 7 C px 118 -7.671765 6 C px
52 7.410976 3 C pz 23 -6.266592 2 C pz
120 5.986820 6 C pz 149 -4.987070 7 C pz
Vector 276 Occ=0.000000D+00 E= 1.616576D+00
MO Center= 8.8D-01, -1.3D-01, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.926683 9 C s 204 14.415795 9 C s
150 -9.736877 7 C s 53 -7.893051 3 C s
146 -5.863128 7 C s 117 -5.668797 6 C s
175 -5.654635 8 C s 226 -5.088876 10 H s
182 4.769147 8 C pz 267 4.532681 13 N s
Vector 277 Occ=0.000000D+00 E= 1.633665D+00
MO Center= 1.2D-02, -3.7D-02, -3.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -4.826763 6 C pz 175 -4.637323 8 C s
176 -4.576761 8 C px 117 4.436775 6 C s
78 4.137546 4 C s 20 -4.025202 2 C s
350 -3.877052 16 N s 263 3.824355 13 N s
264 -2.787920 13 N px 147 2.543871 7 C px
Vector 278 Occ=0.000000D+00 E= 1.643543D+00
MO Center= -3.8D-01, -9.9D-02, 6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.103506 6 C s 175 13.073033 8 C s
146 -12.723587 7 C s 20 -7.820809 2 C s
78 -7.749288 4 C s 149 -7.166705 7 C pz
437 -6.265552 19 N s 176 -6.067786 8 C px
120 5.232813 6 C pz 49 5.049278 3 C s
Vector 279 Occ=0.000000D+00 E= 1.658913D+00
MO Center= -2.0D-01, 1.7D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.135375 7 C s 149 10.042895 7 C pz
176 9.079301 8 C px 117 -8.568713 6 C s
175 -8.542378 8 C s 120 -6.888903 6 C pz
118 -6.603911 6 C px 208 -6.402989 9 C s
147 -6.189203 7 C px 200 6.061889 9 C s
Vector 280 Occ=0.000000D+00 E= 1.681252D+00
MO Center= -2.9D-01, -3.4D-02, 4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 11.655094 7 C s 175 -6.447373 8 C s
117 -6.389080 6 C s 49 -5.715155 3 C s
200 4.497264 9 C s 149 4.342727 7 C pz
20 4.241588 2 C s 78 4.207396 4 C s
204 -3.617075 9 C s 176 3.206547 8 C px
Vector 281 Occ=0.000000D+00 E= 1.744270D+00
MO Center= -1.1D-01, 7.4D-02, 1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.259027 7 C s 117 -11.260622 6 C s
49 -10.981373 3 C s 175 -11.015416 8 C s
78 7.074682 4 C s 20 6.796879 2 C s
149 4.695243 7 C pz 208 4.168738 9 C s
437 3.821726 19 N s 147 -3.128457 7 C px
Vector 282 Occ=0.000000D+00 E= 1.746008D+00
MO Center= 2.0D-01, 2.8D-02, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.856834 8 C px 263 -5.621513 13 N s
350 5.569028 16 N s 20 4.934547 2 C s
120 4.807957 6 C pz 78 -4.626262 4 C s
118 3.251509 6 C px 175 -2.894033 8 C s
267 -2.636425 13 N s 354 2.576958 16 N s
Vector 283 Occ=0.000000D+00 E= 1.752633D+00
MO Center= 5.6D-01, 1.8D-02, -9.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 9.113887 8 C pz 147 8.457999 7 C px
118 7.822209 6 C px 50 -7.179752 3 C px
81 -7.046105 4 C pz 21 -6.442180 2 C px
149 5.328422 7 C pz 120 -4.593202 6 C pz
52 -4.465114 3 C pz 175 -3.063760 8 C s
Vector 284 Occ=0.000000D+00 E= 1.766170D+00
MO Center= 6.6D-01, -1.4D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.765646 3 C s 208 -6.796131 9 C s
78 -6.129031 4 C s 20 -6.097238 2 C s
146 -5.649725 7 C s 176 -4.136794 8 C px
120 4.021437 6 C pz 117 3.981095 6 C s
175 3.908578 8 C s 351 3.127657 16 N px
Vector 285 Occ=0.000000D+00 E= 1.769019D+00
MO Center= 4.7D-01, -8.8D-03, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -8.718487 8 C pz 50 8.664896 3 C px
147 -8.703575 7 C px 81 8.216307 4 C pz
21 7.809882 2 C px 118 -7.599525 6 C px
149 -5.481990 7 C pz 52 5.372482 3 C pz
120 4.347682 6 C pz 175 3.566700 8 C s
Vector 286 Occ=0.000000D+00 E= 1.793649D+00
MO Center= -4.9D-01, 3.1D-02, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.383050 7 C s 176 7.590775 8 C px
117 -7.324526 6 C s 175 -7.314082 8 C s
437 7.167428 19 N s 149 6.448635 7 C pz
52 -6.201770 3 C pz 120 -6.209093 6 C pz
440 -5.816805 19 N pz 208 -5.754112 9 C s
Vector 287 Occ=0.000000D+00 E= 1.810673D+00
MO Center= 3.0D-01, 4.2D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.872775 7 C s 208 6.830375 9 C s
204 6.184267 9 C s 149 5.616030 7 C pz
118 -5.094592 6 C px 176 4.525687 8 C px
117 -3.576400 6 C s 175 -3.585590 8 C s
178 3.538068 8 C pz 147 -3.481893 7 C px
Vector 288 Occ=0.000000D+00 E= 1.830838D+00
MO Center= 3.7D-02, -3.6D-02, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.203011 13 N s 350 -7.169913 16 N s
176 -5.743168 8 C px 120 -5.383849 6 C pz
264 -5.338557 13 N px 267 -4.918289 13 N s
354 4.890854 16 N s 353 -4.307073 16 N pz
20 -3.928609 2 C s 78 3.919906 4 C s
Vector 289 Occ=0.000000D+00 E= 1.851049D+00
MO Center= -1.1D+00, 3.7D-02, 1.8D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.253354 2 C s 78 -10.257967 4 C s
50 -10.063972 3 C px 438 7.545367 19 N px
52 -6.222909 3 C pz 466 -5.548158 20 O s
495 5.544321 21 O s 263 5.284102 13 N s
350 -5.272585 16 N s 440 4.670054 19 N pz
Vector 290 Occ=0.000000D+00 E= 1.857598D+00
MO Center= -4.8D-01, -1.2D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.823020 19 N s 350 7.128540 16 N s
263 6.730549 13 N s 354 -4.907363 16 N s
146 -4.850719 7 C s 175 4.768309 8 C s
267 -4.719399 13 N s 117 4.688068 6 C s
204 4.403311 9 C s 441 -2.885090 19 N s
Vector 291 Occ=0.000000D+00 E= 1.866573D+00
MO Center= 3.5D-01, -1.1D-02, -4.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 9.115245 13 N s 350 -8.767902 16 N s
50 3.853921 3 C px 81 3.694962 4 C pz
267 -3.645686 13 N s 354 3.422650 16 N s
21 3.279608 2 C px 52 2.444849 3 C pz
259 -2.248745 13 N s 346 2.178548 16 N s
Vector 292 Occ=0.000000D+00 E= 1.896272D+00
MO Center= -4.5D-01, 4.8D-02, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 19.942737 19 N s 146 12.986095 7 C s
350 -9.870563 16 N s 263 -9.808313 13 N s
208 -9.431706 9 C s 52 -7.989674 3 C pz
118 -6.664139 6 C px 440 -5.254620 19 N pz
176 5.078034 8 C px 441 -5.054256 19 N s
Vector 293 Occ=0.000000D+00 E= 1.920423D+00
MO Center= -4.3D-01, -9.4D-03, 7.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.485179 2 C s 78 -8.491802 4 C s
120 5.349763 6 C pz 50 -4.506632 3 C px
176 3.977362 8 C px 178 -3.979465 8 C pz
263 -3.431497 13 N s 350 3.427728 16 N s
94 2.843897 4 C dxz 52 -2.783783 3 C pz
Vector 294 Occ=0.000000D+00 E= 1.970546D+00
MO Center= -2.5D-01, -5.6D-02, 4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.363562 2 C s 78 10.366943 4 C s
117 -10.157053 6 C s 175 -10.161083 8 C s
49 -9.707121 3 C s 146 8.160333 7 C s
208 -6.217005 9 C s 149 6.084679 7 C pz
437 5.906653 19 N s 79 5.263060 4 C px
Vector 295 Occ=0.000000D+00 E= 1.995844D+00
MO Center= 4.4D-03, -2.8D-02, -4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.566198 2 C s 78 -6.497975 4 C s
50 -4.220011 3 C px 118 -3.792122 6 C px
178 -3.764914 8 C pz 350 -3.326811 16 N s
263 3.145239 13 N s 34 3.066773 2 C dxx
94 -2.983901 4 C dxz 131 2.855730 6 C dxx
Vector 296 Occ=0.000000D+00 E= 1.999851D+00
MO Center= -1.7D-01, -5.7D-04, 3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.416228 19 N s 204 -4.804329 9 C s
263 -4.749915 13 N s 350 -4.640810 16 N s
200 4.331383 9 C s 208 -3.966620 9 C s
120 -3.580238 6 C pz 160 -3.214044 7 C dxx
165 -3.122912 7 C dzz 78 3.066268 4 C s
Vector 297 Occ=0.000000D+00 E= 2.040465D+00
MO Center= -1.1D-01, 1.3D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.552529 7 C s 208 -7.324985 9 C s
118 -5.625855 6 C px 178 4.985115 8 C pz
65 -4.741237 3 C dxz 36 -3.967689 2 C dxz
437 3.630039 19 N s 52 -3.526220 3 C pz
53 3.525167 3 C s 150 3.431661 7 C s
Vector 298 Occ=0.000000D+00 E= 2.049956D+00
MO Center= 4.4D-01, -6.7D-02, -7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.038138 2 C s 78 -9.042074 4 C s
120 6.076942 6 C pz 176 5.123501 8 C px
50 -4.582878 3 C px 263 -4.329253 13 N s
350 4.327111 16 N s 147 -3.805797 7 C px
178 -3.313633 8 C pz 52 -2.821043 3 C pz
Vector 299 Occ=0.000000D+00 E= 2.058918D+00
MO Center= -1.6D+00, 4.5D-02, 2.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 1.529695 19 N dyz 510 -1.323631 21 O dxy
55 1.256249 3 C py 481 1.195441 20 O dxy
437 1.149548 19 N s 443 -1.035630 19 N py
67 0.956370 3 C dyz 439 0.938839 19 N py
452 -0.942406 19 N dxy 49 -0.929964 3 C s
Vector 300 Occ=0.000000D+00 E= 2.079923D+00
MO Center= 6.8D-01, -5.7D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.137189 8 C pz 118 3.555333 6 C px
20 -3.131997 2 C s 78 3.123780 4 C s
147 3.062208 7 C px 133 2.138180 6 C dxz
120 -2.113464 6 C pz 149 1.896258 7 C pz
81 -1.868586 4 C pz 263 1.760347 13 N s
Vector 301 Occ=0.000000D+00 E= 2.085163D+00
MO Center= 4.1D-01, -3.7D-02, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.708179 7 C s 65 3.286458 3 C dxz
117 -3.076817 6 C s 175 -3.077763 8 C s
36 2.509799 2 C dxz 441 -2.205623 19 N s
49 2.104740 3 C s 118 -1.910958 6 C px
92 1.789552 4 C dxx 2 -1.780272 1 H s
Vector 302 Occ=0.000000D+00 E= 2.117751D+00
MO Center= 2.2D-01, 6.6D-02, -3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.708372 2 C s 78 10.709368 4 C s
49 -8.132690 3 C s 437 -6.216011 19 N s
52 5.391260 3 C pz 117 -5.391264 6 C s
175 -5.404403 8 C s 65 -5.133033 3 C dxz
178 -4.567480 8 C pz 23 -4.440573 2 C pz
Vector 303 Occ=0.000000D+00 E= 2.132911D+00
MO Center= 2.2D-01, -5.7D-02, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.740553 13 N s 350 -7.743343 16 N s
2 -4.166154 1 H s 99 4.171283 5 H s
92 -3.935901 4 C dxx 117 -3.510300 6 C s
175 3.488040 8 C s 189 -3.401087 8 C dxx
39 3.200387 2 C dzz 36 3.137999 2 C dxz
Vector 304 Occ=0.000000D+00 E= 2.179426D+00
MO Center= -1.4D-01, -2.6D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -6.078868 3 C dxz 2 5.816326 1 H s
99 5.815556 5 H s 146 -5.749218 7 C s
92 -5.488527 4 C dxx 36 -5.410464 2 C dxz
441 4.843100 19 N s 49 -4.447894 3 C s
39 -4.194733 2 C dzz 68 4.075995 3 C dzz
Vector 305 Occ=0.000000D+00 E= 2.234934D+00
MO Center= -9.0D-01, 9.3D-03, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.169430 13 N s 354 -2.174916 16 N s
263 2.058656 13 N s 350 -1.927061 16 N s
452 -1.899517 19 N dxy 133 -1.822377 6 C dxz
189 1.812199 8 C dxx 296 -1.734225 14 O s
383 1.714411 17 O s 369 1.703106 16 N dzz
Vector 306 Occ=0.000000D+00 E= 2.245151D+00
MO Center= 5.2D-01, -3.7D-02, -9.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.516936 16 N s 263 6.464644 13 N s
204 -4.311865 9 C s 153 4.111873 7 C pz
208 3.798104 9 C s 367 -2.876157 16 N dyy
280 -2.803051 13 N dyy 346 -2.721058 16 N s
277 -2.696100 13 N dxx 259 -2.681169 13 N s
Vector 307 Occ=0.000000D+00 E= 2.268048D+00
MO Center= 6.5D-02, 2.3D-02, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.812885 2 C s 78 -4.801662 4 C s
117 3.285149 6 C s 175 -3.269471 8 C s
133 -2.684134 6 C dxz 120 2.650130 6 C pz
189 2.292277 8 C dxx 176 2.092899 8 C px
2 2.056000 1 H s 92 2.058050 4 C dxx
Vector 308 Occ=0.000000D+00 E= 2.283576D+00
MO Center= 3.2D-01, 6.9D-02, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -3.649387 13 N s 354 3.651626 16 N s
136 3.538366 6 C dzz 92 -3.162459 4 C dxx
189 -3.154686 8 C dxx 2 -3.132578 1 H s
99 3.125588 5 H s 39 2.948469 2 C dzz
364 -2.343525 16 N dxx 191 2.269083 8 C dxz
Vector 309 Occ=0.000000D+00 E= 2.318661D+00
MO Center= -6.7D-01, -5.4D-02, 1.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.635806 9 C s 437 -7.137992 19 N s
146 -5.158360 7 C s 53 -4.426521 3 C s
150 -4.347034 7 C s 441 -4.227607 19 N s
153 3.519663 7 C pz 456 3.269318 19 N dzz
451 3.163817 19 N dxx 68 -2.828332 3 C dzz
Vector 310 Occ=0.000000D+00 E= 2.319765D+00
MO Center= 3.8D-01, -9.5D-02, -5.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.794101 8 C px 267 -2.519583 13 N s
354 2.494520 16 N s 117 2.356769 6 C s
175 -2.365554 8 C s 124 2.215378 6 C pz
263 -2.172886 13 N s 350 2.157764 16 N s
191 -2.117482 8 C dxz 122 1.873781 6 C px
Vector 311 Occ=0.000000D+00 E= 2.413205D+00
MO Center= 2.0D-01, -2.3D-02, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.407332 7 C s 149 -6.426311 7 C pz
49 6.065383 3 C s 117 5.869425 6 C s
175 5.860551 8 C s 350 5.332724 16 N s
65 5.303616 3 C dxz 263 5.323740 13 N s
36 4.985873 2 C dxz 20 -4.925399 2 C s
Vector 312 Occ=0.000000D+00 E= 2.462290D+00
MO Center= 3.8D-01, 2.0D-01, -6.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.810727 7 C dxz 133 5.333660 6 C dxz
208 4.440928 9 C s 292 4.072718 14 O s
379 4.078525 17 O s 191 3.059879 8 C dxz
437 -2.995640 19 N s 194 -2.959761 8 C dzz
354 2.531937 16 N s 52 2.514180 3 C pz
Vector 313 Occ=0.000000D+00 E= 2.485558D+00
MO Center= 7.8D-01, -1.9D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.154946 13 N s 354 -5.149363 16 N s
321 5.009522 15 O s 408 -4.991017 18 O s
117 3.955720 6 C s 175 -3.971301 8 C s
292 3.787209 14 O s 379 -3.782191 17 O s
263 -3.607639 13 N s 350 3.594804 16 N s
Vector 314 Occ=0.000000D+00 E= 2.498823D+00
MO Center= -1.8D+00, 2.7D-02, 2.9D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.889804 19 N s 208 7.947726 9 C s
466 -6.972753 20 O s 495 -6.978053 21 O s
153 5.270279 7 C pz 441 -5.045705 19 N s
53 -4.260466 3 C s 496 -3.773825 21 O px
150 -3.619792 7 C s 151 -3.274546 7 C px
Vector 315 Occ=0.000000D+00 E= 2.515148D+00
MO Center= 3.7D-01, 8.9D-03, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.237778 7 C dxz 133 5.177023 6 C dxz
208 4.743649 9 C s 194 -4.225664 8 C dzz
36 -3.854728 2 C dxz 321 -3.614769 15 O s
408 -3.614633 18 O s 264 3.424559 13 N px
176 3.351647 8 C px 97 3.254809 4 C dzz
Vector 316 Occ=0.000000D+00 E= 2.522296D+00
MO Center= 6.8D-01, -2.7D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.099659 15 O s 408 5.115309 18 O s
292 -3.394440 14 O s 379 -3.408793 17 O s
266 2.944572 13 N pz 352 2.864355 16 N py
265 2.808800 13 N py 353 2.405087 16 N pz
411 2.210053 18 O pz 325 2.032114 15 O s
Vector 317 Occ=0.000000D+00 E= 2.533873D+00
MO Center= 5.3D-01, 9.1D-02, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 5.672785 14 O s 379 -5.657485 17 O s
321 -4.678513 15 O s 408 4.656359 18 O s
266 -3.831072 13 N pz 352 3.465569 16 N py
265 -3.310706 13 N py 351 -3.206737 16 N px
325 -2.875234 15 O s 412 2.862115 18 O s
Vector 318 Occ=0.000000D+00 E= 2.559098D+00
MO Center= -1.7D+00, 3.6D-02, 2.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 -8.757754 20 O s 495 8.741808 21 O s
438 8.342019 19 N px 50 -6.926999 3 C px
20 5.436259 2 C s 78 -5.443387 4 C s
440 5.158575 19 N pz 496 4.501612 21 O px
52 -4.288325 3 C pz 469 4.033536 20 O pz
Vector 319 Occ=0.000000D+00 E= 2.596448D+00
MO Center= -1.7D-01, 1.5D-02, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.721679 9 C s 153 3.234710 7 C pz
321 2.759486 15 O s 408 2.764659 18 O s
53 -2.453662 3 C s 150 -2.388832 7 C s
379 -2.117084 17 O s 78 2.101311 4 C s
20 2.086040 2 C s 292 -2.093529 14 O s
Vector 320 Occ=0.000000D+00 E= 2.629770D+00
MO Center= 6.4D-01, -6.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 4.476931 16 N s 267 4.427200 13 N s
146 -2.982591 7 C s 379 2.418443 17 O s
292 2.394805 14 O s 437 -2.066735 19 N s
194 -1.977961 8 C dzz 412 -1.953821 18 O s
325 -1.930876 15 O s 264 -1.809036 13 N px
Vector 321 Occ=0.000000D+00 E= 2.635267D+00
MO Center= 5.8D-01, -1.7D-02, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.621766 13 N s 354 -5.586685 16 N s
147 4.140137 7 C px 178 3.050873 8 C pz
120 -2.801369 6 C pz 149 2.544326 7 C pz
325 -2.149235 15 O s 412 2.134949 18 O s
20 -2.119319 2 C s 78 2.112211 4 C s
Vector 322 Occ=0.000000D+00 E= 2.666038D+00
MO Center= -8.0D-01, 6.9D-02, 1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.232719 2 C dxz 438 -3.498176 19 N px
466 3.187830 20 O s 495 -3.190464 21 O s
63 -3.027075 3 C dxx 65 3.032718 3 C dxz
68 3.039752 3 C dzz 50 2.966946 3 C px
92 -2.927967 4 C dxx 16 2.607297 2 C s
Vector 323 Occ=0.000000D+00 E= 2.719794D+00
MO Center= -1.6D+00, 4.7D-02, 2.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.080656 19 N s 146 5.000805 7 C s
49 -4.220975 3 C s 437 4.149933 19 N s
149 3.748896 7 C pz 453 3.649424 19 N dxz
65 -3.626350 3 C dxz 118 -3.407178 6 C px
176 3.306066 8 C px 470 -3.300706 20 O s
Vector 324 Occ=0.000000D+00 E= 2.794785D+00
MO Center= 1.2D+00, -9.0D-02, -1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.033907 2 C s 78 9.034511 4 C s
117 -5.879952 6 C s 175 -5.868142 8 C s
23 -4.646854 2 C pz 52 4.452265 3 C pz
437 -4.279886 19 N s 49 -4.242675 3 C s
79 4.043591 4 C px 120 -3.670687 6 C pz
Vector 325 Occ=0.000000D+00 E= 2.811455D+00
MO Center= -4.6D-01, 2.5D-02, 7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.680402 13 N s 354 -1.684055 16 N s
412 1.246528 18 O s 325 -1.230530 15 O s
18 -1.223477 2 C py 76 1.224142 4 C py
263 1.154092 13 N s 350 -1.140345 16 N s
180 -1.038135 8 C px 81 1.020345 4 C pz
Vector 326 Occ=0.000000D+00 E= 2.834620D+00
MO Center= 1.0D+00, 1.5D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.322796 11 H s 245 -3.210997 12 H s
205 2.998979 9 C px 147 -2.185436 7 C px
379 -2.027926 17 O s 207 1.878389 9 C pz
118 -1.768178 6 C px 292 1.698250 14 O s
351 -1.705941 16 N px 350 -1.679499 16 N s
Vector 327 Occ=0.000000D+00 E= 2.836058D+00
MO Center= -1.2D-01, -1.0D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.526858 7 C s 20 -2.188100 2 C s
78 -2.092043 4 C s 178 1.997122 8 C pz
292 -1.928127 14 O s 118 -1.859185 6 C px
149 1.666789 7 C pz 379 -1.598269 17 O s
321 1.544455 15 O s 204 1.489300 9 C s
Vector 328 Occ=0.000000D+00 E= 2.889683D+00
MO Center= 2.7D-01, -8.1D-03, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.938002 13 N s 354 2.936691 16 N s
325 -2.656242 15 O s 412 -2.657593 18 O s
20 -2.410054 2 C s 78 -2.406923 4 C s
204 2.331343 9 C s 49 2.090649 3 C s
52 -1.347208 3 C pz 144 1.333213 7 C py
Vector 329 Occ=0.000000D+00 E= 2.930576D+00
MO Center= 3.9D-01, 4.8D-02, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.188827 13 N s 354 -2.183395 16 N s
20 -1.634295 2 C s 78 1.623431 4 C s
325 -1.590296 15 O s 412 1.584918 18 O s
178 1.453770 8 C pz 147 1.327070 7 C px
50 1.302475 3 C px 235 1.162504 11 H s
Vector 330 Occ=0.000000D+00 E= 2.981033D+00
MO Center= -4.4D-01, 3.8D-02, 7.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.899858 2 C s 78 -6.891636 4 C s
79 -5.327574 4 C px 176 4.443159 8 C px
2 4.357000 1 H s 99 -4.357698 5 H s
23 -4.180285 2 C pz 117 3.948818 6 C s
175 -3.959028 8 C s 470 -3.669457 20 O s
Vector 331 Occ=0.000000D+00 E= 3.027430D+00
MO Center= -6.1D-02, 2.1D-03, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 2.077728 19 N px 470 -1.794178 20 O s
499 1.798505 21 O s 191 -1.612567 8 C dxz
292 -1.554792 14 O s 379 1.556510 17 O s
178 1.545081 8 C pz 120 -1.503377 6 C pz
20 -1.439046 2 C s 78 1.441679 4 C s
Vector 332 Occ=0.000000D+00 E= 3.060779D+00
MO Center= 8.5D-01, 1.9D-02, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.633918 9 C s 20 -5.984283 2 C s
78 -5.989851 4 C s 267 -5.098840 13 N s
354 -5.067564 16 N s 150 -4.960068 7 C s
53 -4.916730 3 C s 117 4.415488 6 C s
175 4.417579 8 C s 153 3.799461 7 C pz
Vector 333 Occ=0.000000D+00 E= 3.076956D+00
MO Center= -8.3D-02, 1.8D-02, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.023799 7 C py 55 0.988140 3 C py
117 -0.984715 6 C s 175 -0.980767 8 C s
152 -0.969094 7 C py 93 -0.916740 4 C dxy
47 0.886501 3 C py 26 -0.823011 2 C py
84 -0.826555 4 C py 20 0.807066 2 C s
Vector 334 Occ=0.000000D+00 E= 3.080196D+00
MO Center= 2.5D-01, -3.7D-03, -4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.268093 16 N s 267 5.228607 13 N s
412 3.656798 18 O s 325 -3.628053 15 O s
383 2.470834 17 O s 296 -2.454811 14 O s
408 -2.385012 18 O s 321 2.365624 15 O s
180 -2.189289 8 C px 263 1.796878 13 N s
Vector 335 Occ=0.000000D+00 E= 3.137079D+00
MO Center= 6.9D-01, -6.1D-02, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 6.167397 9 C s 208 3.249296 9 C s
149 3.039482 7 C pz 175 2.742116 8 C s
20 -2.693486 2 C s 78 -2.617583 4 C s
117 2.538326 6 C s 325 -2.009157 15 O s
118 -1.986728 6 C px 146 1.996643 7 C s
Vector 336 Occ=0.000000D+00 E= 3.139710D+00
MO Center= 6.8D-01, -5.6D-02, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -5.278512 18 O s 325 5.194784 15 O s
117 4.977123 6 C s 175 -4.860359 8 C s
408 4.238055 18 O s 321 -4.156012 15 O s
147 3.596809 7 C px 178 3.223290 8 C pz
118 3.095781 6 C px 21 -2.501263 2 C px
Vector 337 Occ=0.000000D+00 E= 3.143813D+00
MO Center= 5.3D-01, -9.9D-02, -8.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.747012 19 N s 208 5.001293 9 C s
146 3.497692 7 C s 204 -3.393350 9 C s
470 -3.085495 20 O s 499 -3.081409 21 O s
153 3.010392 7 C pz 225 2.850309 10 H s
150 -2.607153 7 C s 53 -2.325582 3 C s
Vector 338 Occ=0.000000D+00 E= 3.160164D+00
MO Center= -4.2D-01, 6.3D-03, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.540564 19 N s 149 -3.687671 7 C pz
204 -3.566969 9 C s 117 3.382064 6 C s
175 3.389778 8 C s 499 -3.273604 21 O s
470 -3.254589 20 O s 146 -2.651256 7 C s
133 -2.533665 6 C dxz 162 -2.515333 7 C dxz
Vector 339 Occ=0.000000D+00 E= 3.192393D+00
MO Center= 3.9D-01, 7.0D-03, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.764068 7 C s 204 3.549317 9 C s
149 3.491174 7 C pz 441 3.335472 19 N s
225 -2.857727 10 H s 147 -2.184041 7 C px
470 -2.142483 20 O s 499 -2.092374 21 O s
153 2.043503 7 C pz 133 -1.892025 6 C dxz
Vector 340 Occ=0.000000D+00 E= 3.194680D+00
MO Center= 3.8D-01, 5.2D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.661221 14 O s 383 9.665996 17 O s
292 -7.642181 14 O s 379 -7.649050 17 O s
267 -5.175193 13 N s 354 -5.172222 16 N s
441 4.466789 19 N s 325 -3.967973 15 O s
412 -3.973937 18 O s 270 -3.480980 13 N pz
Vector 341 Occ=0.000000D+00 E= 3.205225D+00
MO Center= 3.5D-02, 5.1D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.095563 14 O s 383 -9.089054 17 O s
292 -7.833668 14 O s 379 7.821095 17 O s
267 -5.191112 13 N s 354 5.195321 16 N s
270 -3.999944 13 N pz 355 -3.845964 16 N px
356 3.490874 16 N py 470 -3.260168 20 O s
Vector 342 Occ=0.000000D+00 E= 3.231999D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.442849 15 O s 412 6.450002 18 O s
321 -5.652324 15 O s 408 -5.648838 18 O s
267 -5.035626 13 N s 354 -5.010849 16 N s
146 3.184054 7 C s 204 3.108300 9 C s
208 -2.686898 9 C s 149 2.603231 7 C pz
Vector 343 Occ=0.000000D+00 E= 3.244574D+00
MO Center= -9.8D-01, -3.0D-04, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -11.224413 21 O s 470 11.164837 20 O s
442 -8.105848 19 N px 495 7.433874 21 O s
466 -7.371526 20 O s 444 -5.003060 19 N pz
25 -3.433185 2 C px 85 -3.259201 4 C pz
325 3.026003 15 O s 412 -2.994385 18 O s
Vector 344 Occ=0.000000D+00 E= 3.250655D+00
MO Center= -5.3D-01, 5.0D-02, 8.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -8.647934 21 O s 470 8.557982 20 O s
495 6.429837 21 O s 466 -6.309000 20 O s
442 -5.966668 19 N px 383 -4.096310 17 O s
296 4.070500 14 O s 444 -3.682421 19 N pz
117 3.523769 6 C s 175 -3.515428 8 C s
Vector 345 Occ=0.000000D+00 E= 3.251218D+00
MO Center= -2.7D-01, 2.6D-02, 4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.489418 3 C s 441 3.487745 19 N s
466 3.154604 20 O s 495 2.745864 21 O s
470 -2.666769 20 O s 325 2.605696 15 O s
412 2.540894 18 O s 321 -2.402101 15 O s
408 -2.370654 18 O s 133 2.148962 6 C dxz
Vector 346 Occ=0.000000D+00 E= 3.263783D+00
MO Center= -5.2D-01, 4.6D-02, 8.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.066393 4 C s 20 3.939822 2 C s
49 -3.164068 3 C s 175 -2.427423 8 C s
117 -2.378703 6 C s 208 2.323356 9 C s
153 2.279004 7 C pz 85 2.089005 4 C pz
124 -2.051035 6 C pz 150 -1.845432 7 C s
Vector 347 Occ=0.000000D+00 E= 3.264193D+00
MO Center= 2.0D-01, -4.8D-02, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -3.593884 21 O s 470 3.381012 20 O s
442 -2.683869 19 N px 408 2.428879 18 O s
412 -2.377639 18 O s 321 -2.195929 15 O s
325 2.135617 15 O s 495 2.099605 21 O s
466 -1.903744 20 O s 25 -1.693482 2 C px
Vector 348 Occ=0.000000D+00 E= 3.278705D+00
MO Center= 8.9D-01, -1.4D-01, -1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.985409 15 O s 412 -7.982711 18 O s
321 -6.488611 15 O s 408 6.488290 18 O s
267 -5.777983 13 N s 354 5.771945 16 N s
117 -4.723866 6 C s 175 4.715951 8 C s
147 -4.189191 7 C px 180 3.523423 8 C px
Vector 349 Occ=0.000000D+00 E= 3.289468D+00
MO Center= -6.5D-01, 3.2D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 12.267024 19 N s 208 7.571672 9 C s
20 -6.773707 2 C s 78 -6.789701 4 C s
470 -5.764904 20 O s 499 -5.773032 21 O s
204 5.403947 9 C s 466 5.160263 20 O s
495 5.168358 21 O s 56 -4.403120 3 C pz
Vector 350 Occ=0.000000D+00 E= 3.318578D+00
MO Center= 3.9D-01, -1.6D-02, -6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.044732 6 C s 175 -5.030522 8 C s
20 -3.687770 2 C s 78 3.669225 4 C s
296 -2.899803 14 O s 383 2.910714 17 O s
147 2.707202 7 C px 408 2.367328 18 O s
412 -2.365645 18 O s 321 -2.344182 15 O s
Vector 351 Occ=0.000000D+00 E= 3.347424D+00
MO Center= 1.1D+00, -2.8D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.683809 15 O s 408 5.680753 18 O s
175 4.821313 8 C s 117 4.794847 6 C s
325 -4.809391 15 O s 412 -4.810444 18 O s
225 4.607833 10 H s 49 4.505668 3 C s
78 -4.383730 4 C s 20 -4.351667 2 C s
Vector 352 Occ=0.000000D+00 E= 3.355159D+00
MO Center= 2.9D-01, 2.8D-02, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.920956 2 C s 78 6.919372 4 C s
49 -5.846642 3 C s 117 -5.724839 6 C s
175 -5.703912 8 C s 441 -5.551496 19 N s
146 5.125431 7 C s 79 3.489741 4 C px
56 3.017796 3 C pz 23 -2.887890 2 C pz
Vector 353 Occ=0.000000D+00 E= 3.381789D+00
MO Center= 8.8D-02, -3.0D-02, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -8.224434 7 C s 49 8.131840 3 C s
204 5.670521 9 C s 208 4.817942 9 C s
20 -3.758904 2 C s 78 -3.723325 4 C s
441 -2.911883 19 N s 53 -2.611493 3 C s
79 -2.251908 4 C px 45 -1.932401 3 C s
Vector 354 Occ=0.000000D+00 E= 3.404412D+00
MO Center= -6.8D-02, 1.9D-02, -6.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.991746 4 C s 81 3.770864 4 C pz
50 3.585390 3 C px 49 -3.558946 3 C s
52 3.311001 3 C pz 146 3.263319 7 C s
118 -2.870752 6 C px 21 2.348147 2 C px
204 -1.927266 9 C s 175 -1.863061 8 C s
Vector 355 Occ=0.000000D+00 E= 3.404665D+00
MO Center= 9.2D-02, 2.0D-02, 3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.419922 3 C s 146 -11.408043 7 C s
20 -7.117553 2 C s 204 6.725362 9 C s
208 6.454592 9 C s 78 -5.935652 4 C s
21 4.087287 2 C px 79 -3.622684 4 C px
354 3.333378 16 N s 267 3.201502 13 N s
Vector 356 Occ=0.000000D+00 E= 3.440313D+00
MO Center= -4.2D-01, 3.5D-02, 6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.121378 2 C s 78 -6.121577 4 C s
117 3.480304 6 C s 175 -3.477782 8 C s
470 3.213443 20 O s 499 -3.219652 21 O s
466 -2.815024 20 O s 495 2.820673 21 O s
25 -2.783371 2 C px 180 2.797124 8 C px
Vector 357 Occ=0.000000D+00 E= 3.445346D+00
MO Center= 9.9D-02, 3.3D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.587646 3 C px 81 3.069129 4 C pz
21 2.729601 2 C px 178 -2.460035 8 C pz
117 2.415665 6 C s 175 -2.386773 8 C s
52 2.204894 3 C pz 118 -2.125406 6 C px
267 1.822993 13 N s 296 -1.805251 14 O s
Vector 358 Occ=0.000000D+00 E= 3.471015D+00
MO Center= -8.9D-02, 5.7D-02, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.420889 3 C px 23 -4.134170 2 C pz
20 -4.105008 2 C s 78 4.098546 4 C s
438 -3.378791 19 N px 52 3.344186 3 C pz
175 -3.357254 8 C s 117 3.324841 6 C s
79 -3.141289 4 C px 81 2.972857 4 C pz
Vector 359 Occ=0.000000D+00 E= 3.482991D+00
MO Center= 4.9D-01, -4.7D-03, -7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.282136 9 C s 146 -4.555961 7 C s
149 3.178151 7 C pz 49 2.261951 3 C s
437 2.194775 19 N s 52 -2.156478 3 C pz
147 -2.014211 7 C px 142 1.496771 7 C s
191 -1.490687 8 C dxz 354 1.450366 16 N s
Vector 360 Occ=0.000000D+00 E= 3.494691D+00
MO Center= 2.1D-02, 3.2D-02, -3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -13.730895 3 C s 20 12.617277 2 C s
78 12.608354 4 C s 117 -11.650745 6 C s
175 -11.660574 8 C s 146 10.096109 7 C s
52 7.197990 3 C pz 79 7.190496 4 C px
208 6.545223 9 C s 23 -6.175336 2 C pz
Vector 361 Occ=0.000000D+00 E= 3.537403D+00
MO Center= 1.4D-01, 3.8D-02, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -3.133272 8 C s 117 3.098862 6 C s
20 2.437447 2 C s 78 -2.410814 4 C s
23 -1.524034 2 C pz 120 1.512518 6 C pz
39 1.324514 2 C dzz 94 1.272660 4 C dxz
176 1.170338 8 C px 79 -1.128717 4 C px
Vector 362 Occ=0.000000D+00 E= 3.541692D+00
MO Center= 3.1D-01, -1.3D-02, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.290647 6 C s 175 6.261668 8 C s
208 -6.284113 9 C s 204 -5.557371 9 C s
149 -4.978997 7 C pz 146 -4.447656 7 C s
20 -4.028462 2 C s 78 -4.027544 4 C s
437 3.322006 19 N s 176 -3.284870 8 C px
Vector 363 Occ=0.000000D+00 E= 3.551447D+00
MO Center= 3.1D-02, -1.1D-02, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.925380 9 C s 204 4.508185 9 C s
149 3.187341 7 C pz 53 -2.714720 3 C s
150 -2.666387 7 C s 153 2.651570 7 C pz
78 2.565798 4 C s 20 2.541705 2 C s
175 -2.424245 8 C s 49 -2.398478 3 C s
Vector 364 Occ=0.000000D+00 E= 3.559315D+00
MO Center= 4.8D-02, 4.4D-02, -7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.550851 14 O s 379 -1.549017 17 O s
267 1.237870 13 N s 245 1.222700 12 H s
354 -1.209066 16 N s 205 -1.201943 9 C px
235 -1.201910 11 H s 64 -1.163017 3 C dxy
201 -1.016825 9 C px 161 -0.964866 7 C dxy
Vector 365 Occ=0.000000D+00 E= 3.562964D+00
MO Center= 4.3D-01, 4.0D-02, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.768843 7 C pz 204 7.135260 9 C s
117 -6.567164 6 C s 175 -6.572019 8 C s
20 6.008758 2 C s 78 6.025647 4 C s
176 5.207638 8 C px 147 -4.799266 7 C px
120 -4.604880 6 C pz 49 -4.397303 3 C s
Vector 366 Occ=0.000000D+00 E= 3.589363D+00
MO Center= -1.4D-01, 3.8D-02, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.170719 3 C s 20 -3.385548 2 C s
78 -3.374296 4 C s 117 2.159743 6 C s
175 2.142160 8 C s 149 -1.929366 7 C pz
325 1.918198 15 O s 412 1.907834 18 O s
79 -1.720740 4 C px 120 1.662664 6 C pz
Vector 367 Occ=0.000000D+00 E= 3.611687D+00
MO Center= 3.3D-01, -1.1D-02, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.660719 6 C s 175 -2.654729 8 C s
147 2.346255 7 C px 20 1.885862 2 C s
78 -1.883819 4 C s 292 1.884319 14 O s
379 -1.886607 17 O s 149 1.447672 7 C pz
2 -1.411640 1 H s 99 1.409968 5 H s
Vector 368 Occ=0.000000D+00 E= 3.614970D+00
MO Center= 4.2D-01, 6.1D-02, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.657064 3 C s 204 -4.794855 9 C s
20 -4.712703 2 C s 78 -4.717081 4 C s
149 -3.506530 7 C pz 208 -3.107363 9 C s
21 2.756605 2 C px 225 2.639655 10 H s
52 -2.619821 3 C pz 206 2.407666 9 C py
Vector 369 Occ=0.000000D+00 E= 3.659643D+00
MO Center= 1.2D-01, 1.8D-02, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.309566 6 C s 175 7.325224 8 C s
208 -6.877704 9 C s 149 -6.225447 7 C pz
204 -5.657958 9 C s 20 -5.377585 2 C s
78 -5.373776 4 C s 146 -5.194283 7 C s
120 4.777661 6 C pz 176 -4.708250 8 C px
Vector 370 Occ=0.000000D+00 E= 3.681386D+00
MO Center= 6.5D-01, 2.0D-03, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.702337 9 C px 325 -2.511897 15 O s
412 2.509746 18 O s 235 2.219626 11 H s
245 -2.208119 12 H s 270 -2.028851 13 N pz
219 1.978955 9 C dxy 355 -1.725267 16 N px
207 1.677044 9 C pz 201 1.611840 9 C px
Vector 371 Occ=0.000000D+00 E= 3.686625D+00
MO Center= 8.2D-02, 3.3D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.490328 7 C s 117 -7.423312 6 C s
175 -7.426166 8 C s 20 5.179222 2 C s
78 5.202920 4 C s 208 -4.859307 9 C s
49 -2.998907 3 C s 149 2.991350 7 C pz
176 2.939775 8 C px 23 -2.920863 2 C pz
Vector 372 Occ=0.000000D+00 E= 3.711853D+00
MO Center= 6.9D-01, 2.4D-02, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.250358 13 N s 354 -3.256547 16 N s
235 2.209581 11 H s 245 -2.213064 12 H s
180 -2.183371 8 C px 20 -2.136147 2 C s
78 2.097862 4 C s 122 -1.978888 6 C px
131 -1.973926 6 C dxx 120 -1.804392 6 C pz
Vector 373 Occ=0.000000D+00 E= 3.775731D+00
MO Center= -1.2D+00, 4.0D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.349717 7 C s 175 -4.159997 8 C s
117 -4.106765 6 C s 20 3.252673 2 C s
208 -3.164033 9 C s 78 3.016893 4 C s
49 -2.450256 3 C s 79 1.821212 4 C px
53 1.711393 3 C s 441 -1.709754 19 N s
Vector 374 Occ=0.000000D+00 E= 3.781502D+00
MO Center= 3.5D-01, 3.5D-02, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.116485 4 C s 20 2.899651 2 C s
178 -2.569154 8 C pz 118 -2.272809 6 C px
147 -1.665942 7 C px 97 -1.635275 4 C dzz
2 -1.585862 1 H s 99 1.523453 5 H s
412 -1.514963 18 O s 193 1.504674 8 C dyz
Vector 375 Occ=0.000000D+00 E= 3.811829D+00
MO Center= 2.2D-01, 4.5D-02, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -4.702749 4 C s 20 4.659402 2 C s
147 -4.319387 7 C px 178 -4.151787 8 C pz
118 -3.754714 6 C px 149 -2.746287 7 C pz
50 -2.677113 3 C px 34 2.439733 2 C dxx
97 -2.133532 4 C dzz 354 -2.132079 16 N s
Vector 376 Occ=0.000000D+00 E= 3.814854D+00
MO Center= 5.7D-01, 2.0D-02, -9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.119784 7 C s 117 -5.519418 6 C s
175 -5.527238 8 C s 149 5.101057 7 C pz
118 -4.307934 6 C px 153 -3.700685 7 C pz
176 3.246979 8 C px 147 -3.202696 7 C px
178 3.087069 8 C pz 204 2.850331 9 C s
Vector 377 Occ=0.000000D+00 E= 3.831523D+00
MO Center= -5.3D-03, 2.0D-03, 1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.445642 4 C dxz 63 2.326047 3 C dxx
65 -2.319739 3 C dxz 68 -2.323164 3 C dzz
442 -2.055703 19 N px 21 1.866173 2 C px
17 1.838127 2 C px 470 1.819907 20 O s
499 -1.817632 21 O s 81 1.643073 4 C pz
Vector 378 Occ=0.000000D+00 E= 3.879393D+00
MO Center= 5.8D-01, -2.0D-02, -9.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.171439 7 C s 49 -7.361297 3 C s
117 -7.171502 6 C s 175 -7.156125 8 C s
20 7.114462 2 C s 78 7.119554 4 C s
208 -4.169668 9 C s 79 3.529359 4 C px
23 -3.358775 2 C pz 52 2.634457 3 C pz
Vector 379 Occ=0.000000D+00 E= 3.908047D+00
MO Center= 1.3D+00, 1.4D-01, -2.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -4.613686 8 C s 117 4.583890 6 C s
147 3.824002 7 C px 118 3.312378 6 C px
178 2.789818 8 C pz 20 2.645492 2 C s
78 -2.617826 4 C s 149 2.374029 7 C pz
50 -1.937044 3 C px 176 1.842059 8 C px
Vector 380 Occ=0.000000D+00 E= 3.929744D+00
MO Center= 8.2D-02, 1.6D-02, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 17.786962 7 C s 117 -15.844368 6 C s
175 -15.841428 8 C s 49 -13.486987 3 C s
20 10.985116 2 C s 78 10.988718 4 C s
149 7.722919 7 C pz 208 7.236460 9 C s
176 5.334853 8 C px 133 -4.786636 6 C dxz
Vector 381 Occ=0.000000D+00 E= 3.946138D+00
MO Center= -6.2D-01, 2.4D-02, 9.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -1.025162 6 C s 175 -1.024517 8 C s
20 0.943295 2 C s 78 0.945972 4 C s
103 -0.828523 5 H py 6 -0.820789 1 H py
9 0.736932 1 H py 106 0.732521 5 H py
152 -0.684778 7 C py 93 0.598238 4 C dxy
Vector 382 Occ=0.000000D+00 E= 3.948866D+00
MO Center= -6.1D-01, 5.1D-02, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.799181 1 H py 103 -0.793870 5 H py
93 0.787667 4 C dxy 9 -0.733205 1 H py
106 0.723795 5 H py 87 -0.686356 4 C dxy
38 0.674843 2 C dyz 118 0.659936 6 C px
50 -0.612990 3 C px 32 -0.584532 2 C dyz
Vector 383 Occ=0.000000D+00 E= 3.989984D+00
MO Center= 1.1D+00, -3.2D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.948106 2 C s 78 9.963909 4 C s
117 -9.985615 6 C s 175 -9.987229 8 C s
49 -9.485258 3 C s 146 8.521808 7 C s
208 7.288178 9 C s 149 4.792951 7 C pz
176 4.721983 8 C px 120 -4.392048 6 C pz
Vector 384 Occ=0.000000D+00 E= 3.999180D+00
MO Center= 3.4D-01, 6.6D-02, -5.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.174923 2 C s 78 -4.135686 4 C s
147 -3.483631 7 C px 178 -3.001497 8 C pz
191 2.626157 8 C dxz 118 -2.278193 6 C px
120 2.155948 6 C pz 149 -2.140443 7 C pz
94 2.086085 4 C dxz 131 -1.874687 6 C dxx
Vector 385 Occ=0.000000D+00 E= 4.007660D+00
MO Center= 2.9D-01, 5.5D-02, -4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.397640 3 C s 20 -9.716887 2 C s
78 -9.720504 4 C s 117 5.168683 6 C s
175 5.160384 8 C s 65 -4.426916 3 C dxz
79 -3.260097 4 C px 23 3.231072 2 C pz
45 -2.840516 3 C s 36 -2.806695 2 C dxz
Vector 386 Occ=0.000000D+00 E= 4.040037D+00
MO Center= 3.6D-01, 1.2D-01, -5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.990079 7 C s 117 -2.206863 6 C s
175 -2.190296 8 C s 65 -2.139865 3 C dxz
162 -1.990670 7 C dxz 208 1.862679 9 C s
21 -1.685946 2 C px 81 1.665912 4 C pz
118 -1.569756 6 C px 124 1.422334 6 C pz
Vector 387 Occ=0.000000D+00 E= 4.049828D+00
MO Center= 5.0D-01, 1.9D-01, -8.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.615522 2 C s 78 -7.609216 4 C s
117 4.348931 6 C s 175 -4.353144 8 C s
50 -3.678452 3 C px 52 -2.274680 3 C pz
16 -2.240514 2 C s 74 2.239102 4 C s
92 1.930042 4 C dxx 36 -1.905949 2 C dxz
Vector 388 Occ=0.000000D+00 E= 4.083488D+00
MO Center= 4.3D-01, 4.8D-02, -7.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.435355 7 C s 117 6.268964 6 C s
175 6.264736 8 C s 20 -5.225238 2 C s
78 -5.216525 4 C s 149 -4.392638 7 C pz
176 -4.134351 8 C px 120 3.564523 6 C pz
49 3.290753 3 C s 162 2.969744 7 C dxz
Vector 389 Occ=0.000000D+00 E= 4.109263D+00
MO Center= 2.1D-01, 8.9D-02, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.083589 2 C s 78 -5.100897 4 C s
2 4.502554 1 H s 99 -4.503334 5 H s
92 4.351536 4 C dxx 36 -3.938174 2 C dxz
39 -3.161116 2 C dzz 16 -3.059405 2 C s
74 3.061353 4 C s 267 -2.289147 13 N s
Vector 390 Occ=0.000000D+00 E= 4.130997D+00
MO Center= 1.5D+00, 3.6D-01, -2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.444766 7 C s 49 -2.899923 3 C s
117 -2.851817 6 C s 175 -2.841888 8 C s
208 2.752057 9 C s 20 2.373099 2 C s
78 2.360464 4 C s 45 1.553153 3 C s
97 -1.522221 4 C dzz 16 -1.461938 2 C s
Vector 391 Occ=0.000000D+00 E= 4.152416D+00
MO Center= -7.8D-02, 3.9D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -5.570417 2 C s 78 -5.576631 4 C s
16 5.385122 2 C s 74 5.386574 4 C s
49 5.033203 3 C s 92 5.000620 4 C dxx
39 4.812967 2 C dzz 2 -4.075343 1 H s
99 -4.085400 5 H s 68 -3.753984 3 C dzz
Vector 392 Occ=0.000000D+00 E= 4.175106D+00
MO Center= 5.2D-01, -7.2D-03, -8.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.959042 6 C s 175 -3.959829 8 C s
36 3.217673 2 C dxz 118 3.151968 6 C px
178 3.133958 8 C pz 133 2.741078 6 C dxz
147 2.442065 7 C px 2 -2.372665 1 H s
99 2.360509 5 H s 92 -2.040607 4 C dxx
Vector 393 Occ=0.000000D+00 E= 4.203863D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.868606 6 C s 175 -4.857726 8 C s
147 2.666317 7 C px 20 2.187353 2 C s
78 -2.177682 4 C s 205 -2.019064 9 C px
149 1.645883 7 C pz 207 -1.248703 9 C pz
176 1.184739 8 C px 118 1.159553 6 C px
Vector 394 Occ=0.000000D+00 E= 4.213078D+00
MO Center= -5.1D-03, 3.3D-02, 1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.796949 3 C s 146 5.218142 7 C s
208 4.815918 9 C s 117 -3.930344 6 C s
175 -3.937304 8 C s 142 -2.971357 7 C s
113 2.363625 6 C s 171 2.363698 8 C s
160 -2.339524 7 C dxx 150 -2.077249 7 C s
Vector 395 Occ=0.000000D+00 E= 4.232935D+00
MO Center= 4.2D-01, -3.6D-02, -6.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 4.722905 4 C pz 178 -4.697320 8 C pz
118 -4.461890 6 C px 21 4.111812 2 C px
117 3.192140 6 C s 175 -3.202534 8 C s
147 -3.181993 7 C px 50 3.093897 3 C px
133 -2.905654 6 C dxz 191 2.641255 8 C dxz
Vector 396 Occ=0.000000D+00 E= 4.259711D+00
MO Center= 9.5D-01, -4.5D-02, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.796973 9 C s 146 -4.141863 7 C s
204 3.608478 9 C s 150 -2.218991 7 C s
53 -1.759405 3 C s 149 -1.751296 7 C pz
176 -1.550869 8 C px 65 1.512767 3 C dxz
226 -1.496407 10 H s 263 1.466288 13 N s
Vector 397 Occ=0.000000D+00 E= 4.287325D+00
MO Center= -2.0D-01, 3.9D-02, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.340974 3 C px 147 -3.022547 7 C px
133 2.773435 6 C dxz 81 2.758825 4 C pz
178 -2.624432 8 C pz 118 -2.455199 6 C px
21 2.406497 2 C px 52 2.066386 3 C pz
78 1.911365 4 C s 20 -1.897500 2 C s
Vector 398 Occ=0.000000D+00 E= 4.351216D+00
MO Center= -2.5D-01, 2.0D-02, 4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.705404 9 C s 65 -4.753795 3 C dxz
146 -4.034939 7 C s 49 3.847380 3 C s
178 -3.724615 8 C pz 53 -3.674421 3 C s
117 -3.604864 6 C s 175 -3.605135 8 C s
150 -3.550069 7 C s 153 3.378150 7 C pz
Vector 399 Occ=0.000000D+00 E= 4.402967D+00
MO Center= -3.5D-01, 9.6D-03, 5.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -1.783389 19 N px 36 1.689359 2 C dxz
117 1.677784 6 C s 175 -1.683163 8 C s
131 -1.638566 6 C dxx 470 1.574293 20 O s
499 -1.576399 21 O s 194 1.379401 8 C dzz
113 -1.361371 6 C s 171 1.358284 8 C s
Vector 400 Occ=0.000000D+00 E= 4.417320D+00
MO Center= 4.7D-01, 4.1D-02, -7.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -3.714981 9 C s 65 3.605647 3 C dxz
97 -3.070368 4 C dzz 36 3.035508 2 C dxz
45 2.612075 3 C s 142 -2.615055 7 C s
149 -2.496945 7 C pz 34 -2.372687 2 C dxx
63 2.374317 3 C dxx 131 2.216771 6 C dxx
Vector 401 Occ=0.000000D+00 E= 4.471859D+00
MO Center= 6.7D-01, 4.5D-02, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 7.914917 7 C s 208 4.993956 9 C s
162 -4.460770 7 C dxz 49 -3.809236 3 C s
117 -3.305000 6 C s 175 -3.305735 8 C s
204 3.233958 9 C s 133 -3.192908 6 C dxz
142 -2.981093 7 C s 149 2.925920 7 C pz
Vector 402 Occ=0.000000D+00 E= 4.475033D+00
MO Center= -6.9D-01, 2.0D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 8.776471 4 C pz 178 -8.341235 8 C pz
50 8.264964 3 C px 21 7.902412 2 C px
118 -7.548906 6 C px 147 -7.192809 7 C px
52 5.113558 3 C pz 149 -4.450434 7 C pz
23 -3.812022 2 C pz 120 3.546031 6 C pz
Vector 403 Occ=0.000000D+00 E= 4.553945D+00
MO Center= 2.2D-02, -2.4D-02, -3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.030712 7 C dxz 133 7.697576 6 C dxz
65 -6.946274 3 C dxz 36 -6.775126 2 C dxz
194 -6.233841 8 C dzz 97 5.405717 4 C dzz
117 5.315411 6 C s 175 5.318640 8 C s
146 -4.928587 7 C s 20 -4.513613 2 C s
Vector 404 Occ=0.000000D+00 E= 4.649630D+00
MO Center= -1.3D-01, 1.1D-02, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 4.811461 1 H s 99 -4.796606 5 H s
36 -4.053586 2 C dxz 92 3.743732 4 C dxx
20 -3.461700 2 C s 78 3.439586 4 C s
39 -2.693798 2 C dzz 147 2.534941 7 C px
189 2.296238 8 C dxx 133 -2.266139 6 C dxz
Vector 405 Occ=0.000000D+00 E= 4.664840D+00
MO Center= -5.5D-01, 1.2D-02, 8.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.916344 2 C s 78 3.926997 4 C s
208 -3.424780 9 C s 92 3.293252 4 C dxx
99 -3.237180 5 H s 2 -3.214284 1 H s
117 -3.188274 6 C s 175 -3.197491 8 C s
68 -3.110420 3 C dzz 39 2.978954 2 C dzz
Vector 406 Occ=0.000000D+00 E= 4.719687D+00
MO Center= 5.6D-01, -1.9D-02, -9.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.303194 13 N s 350 -2.301570 16 N s
117 1.918343 6 C s 175 -1.922952 8 C s
189 -1.876157 8 C dxx 133 1.588044 6 C dxz
136 1.410258 6 C dzz 264 -1.273912 13 N px
180 -1.224054 8 C px 92 -1.213805 4 C dxx
Vector 407 Occ=0.000000D+00 E= 4.764636D+00
MO Center= 1.1D-01, -1.5D-02, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.183929 9 C s 117 -4.238039 6 C s
175 -4.242062 8 C s 162 -3.673448 7 C dxz
20 3.377556 2 C s 78 3.372406 4 C s
133 -3.331875 6 C dxz 437 -3.214643 19 N s
208 3.038147 9 C s 36 2.305322 2 C dxz
Vector 408 Occ=0.000000D+00 E= 4.784529D+00
MO Center= -1.5D+00, 3.6D-02, 2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 1.630408 19 N dxy 452 -1.619579 19 N dxy
64 1.047343 3 C dxy 449 1.028234 19 N dyz
455 -1.018682 19 N dyz 67 0.636937 3 C dyz
35 0.555040 2 C dxy 96 0.546335 4 C dyz
81 -0.413931 4 C pz 292 -0.414479 14 O s
Vector 409 Occ=0.000000D+00 E= 4.798484D+00
MO Center= -1.5D+00, 3.2D-02, 2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 1.639680 19 N dyz 455 -1.395809 19 N dyz
146 -1.266787 7 C s 78 -1.215542 4 C s
20 -1.180808 2 C s 49 1.101947 3 C s
446 -1.017427 19 N dxy 117 1.005529 6 C s
175 0.989095 8 C s 452 0.855611 19 N dxy
Vector 410 Occ=0.000000D+00 E= 4.807152D+00
MO Center= -3.6D-02, 2.3D-03, 6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.719255 7 C s 20 2.800178 2 C s
78 2.794165 4 C s 117 -2.759886 6 C s
175 -2.764058 8 C s 118 -2.364383 6 C px
437 -2.221814 19 N s 263 -2.123966 13 N s
350 -2.125464 16 N s 36 2.086747 2 C dxz
Vector 411 Occ=0.000000D+00 E= 4.837971D+00
MO Center= 6.5D-01, -5.3D-02, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.451058 3 C s 20 -2.561001 2 C s
78 -2.562612 4 C s 146 -2.436726 7 C s
117 2.056031 6 C s 175 2.057776 8 C s
2 -1.674358 1 H s 99 -1.672696 5 H s
263 1.649319 13 N s 350 1.652347 16 N s
Vector 412 Occ=0.000000D+00 E= 4.856010D+00
MO Center= 5.7D-01, -2.6D-02, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.664470 13 N s 350 -2.663567 16 N s
50 2.541234 3 C px 21 2.426021 2 C px
81 2.360605 4 C pz 118 -2.283775 6 C px
176 -1.831382 8 C px 178 -1.636804 8 C pz
52 1.574456 3 C pz 180 -1.442674 8 C px
Vector 413 Occ=0.000000D+00 E= 4.872519D+00
MO Center= 5.9D-01, -2.3D-02, -9.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.427596 2 C s 78 -4.420472 4 C s
178 -3.594233 8 C pz 147 -3.456980 7 C px
120 3.084885 6 C pz 118 -2.479592 6 C px
149 -2.138161 7 C pz 176 1.660800 8 C px
23 -1.501845 2 C pz 263 -1.443677 13 N s
Vector 414 Occ=0.000000D+00 E= 4.900871D+00
MO Center= 6.2D-01, -1.9D-02, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.160524 7 C s 20 -4.536157 2 C s
78 -4.533522 4 C s 178 2.713920 8 C pz
118 -2.573565 6 C px 437 2.352057 19 N s
52 -2.258992 3 C pz 65 -1.787817 3 C dxz
36 -1.685354 2 C dxz 23 1.594007 2 C pz
Vector 415 Occ=0.000000D+00 E= 4.960781D+00
MO Center= 5.4D-01, -4.1D-02, -8.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.975196 7 C s 162 -4.430060 7 C dxz
133 -3.986971 6 C dxz 117 -3.637626 6 C s
175 -3.640782 8 C s 36 3.527097 2 C dxz
65 3.342023 3 C dxz 20 2.816884 2 C s
78 2.814234 4 C s 194 2.644003 8 C dzz
Vector 416 Occ=0.000000D+00 E= 4.977727D+00
MO Center= 5.9D-01, 2.3D-02, -9.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.405396 7 C s 208 -1.992896 9 C s
412 1.526989 18 O s 325 1.510741 15 O s
270 1.360404 13 N pz 383 -1.267996 17 O s
296 -1.250838 14 O s 355 -1.243931 16 N px
150 1.189686 7 C s 279 -1.167329 13 N dxz
Vector 417 Occ=0.000000D+00 E= 4.982368D+00
MO Center= -2.7D-01, 3.9D-04, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.874097 13 N pz 296 -1.828639 14 O s
383 1.818587 17 O s 325 1.740911 15 O s
412 -1.726679 18 O s 355 1.710598 16 N px
50 1.415032 3 C px 151 1.347453 7 C px
20 -1.284180 2 C s 78 1.284150 4 C s
Vector 418 Occ=0.000000D+00 E= 4.988853D+00
MO Center= -8.9D-01, 5.1D-02, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 2.377777 14 O s 383 -2.375141 17 O s
270 -1.925205 13 N pz 325 -1.896052 15 O s
412 1.892995 18 O s 355 -1.566870 16 N px
356 1.538259 16 N py 269 -1.463899 13 N py
50 -1.361505 3 C px 123 -1.297806 6 C py
Vector 419 Occ=0.000000D+00 E= 4.992883D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -1.166761 19 N py 208 1.146462 9 C s
464 1.105418 20 O py 493 1.091701 21 O py
55 1.033241 3 C py 460 -0.887704 20 O py
489 -0.876492 21 O py 468 -0.840429 20 O py
497 -0.830090 21 O py 472 0.642412 20 O py
Vector 420 Occ=0.000000D+00 E= 5.009053D+00
MO Center= -7.2D-01, 1.1D-01, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -1.962148 21 O s 27 1.951783 2 C pz
470 1.957140 20 O s 83 1.842796 4 C px
50 -1.774698 3 C px 442 -1.694588 19 N px
151 1.666400 7 C px 20 1.516106 2 C s
78 -1.519851 4 C s 122 -1.395778 6 C px
Vector 421 Occ=0.000000D+00 E= 5.028050D+00
MO Center= 2.0D-01, 4.2D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.270249 8 C px 267 -1.848375 13 N s
354 1.846252 16 N s 124 1.806924 6 C pz
122 1.492862 6 C px 442 -1.479045 19 N px
118 -1.452402 6 C px 178 -1.397797 8 C pz
470 1.370141 20 O s 499 -1.371233 21 O s
Vector 422 Occ=0.000000D+00 E= 5.036259D+00
MO Center= 5.1D-01, 3.7D-01, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.751719 9 C s 153 3.433003 7 C pz
150 -2.861696 7 C s 53 -2.734547 3 C s
151 -2.156281 7 C px 49 1.976201 3 C s
85 1.374540 4 C pz 121 1.330344 6 C s
179 1.329173 8 C s 146 -1.304705 7 C s
Vector 423 Occ=0.000000D+00 E= 5.049936D+00
MO Center= -1.1D+00, 8.7D-02, 1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.296170 19 N px 470 -4.232705 20 O s
499 4.240306 21 O s 85 2.812106 4 C pz
25 2.744716 2 C px 444 2.648388 19 N pz
180 -2.555436 8 C px 124 -2.410532 6 C pz
54 -2.025719 3 C px 20 -1.281795 2 C s
Vector 424 Occ=0.000000D+00 E= 5.053838D+00
MO Center= 5.7D-01, -2.2D-01, -8.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.961535 13 N s 354 2.934239 16 N s
133 2.246945 6 C dxz 208 2.237891 9 C s
180 -2.167409 8 C px 124 2.125135 6 C pz
176 2.011948 8 C px 149 1.840180 7 C pz
36 -1.647805 2 C dxz 120 -1.654125 6 C pz
Vector 425 Occ=0.000000D+00 E= 5.056337D+00
MO Center= 1.5D-01, -1.9D-01, -2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.869160 6 C pz 267 1.860401 13 N s
354 1.866223 16 N s 56 1.720913 3 C pz
180 -1.693052 8 C px 204 -1.540168 9 C s
208 1.448613 9 C s 263 -1.294833 13 N s
437 -1.295184 19 N s 350 -1.283953 16 N s
Vector 426 Occ=0.000000D+00 E= 5.075343D+00
MO Center= 8.8D-01, -4.8D-01, -1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.720224 13 N s 354 -3.723984 16 N s
180 -2.263722 8 C px 124 -2.129655 6 C pz
120 1.949042 6 C pz 263 -1.944928 13 N s
350 1.946346 16 N s 296 -1.851180 14 O s
383 1.854102 17 O s 20 1.728925 2 C s
Vector 427 Occ=0.000000D+00 E= 5.096013D+00
MO Center= 7.1D-01, 1.9D-02, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.050034 6 C dxz 189 -1.885566 8 C dxx
118 -1.533991 6 C px 147 -1.520000 7 C px
136 1.475291 6 C dzz 25 1.437879 2 C px
143 -1.390574 7 C px 178 -1.349298 8 C pz
264 -1.325955 13 N px 180 -1.294135 8 C px
Vector 428 Occ=0.000000D+00 E= 5.110888D+00
MO Center= -1.0D+00, 1.3D-02, 1.6D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.739125 9 C s 153 4.533473 7 C pz
441 -4.001650 19 N s 53 -3.214011 3 C s
151 -2.830702 7 C px 150 -2.441024 7 C s
162 2.170633 7 C dxz 437 2.087414 19 N s
65 1.822479 3 C dxz 133 1.827493 6 C dxz
Vector 429 Occ=0.000000D+00 E= 5.131684D+00
MO Center= 5.4D-01, -4.2D-02, -8.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.457383 9 C s 162 -5.394764 7 C dxz
133 -4.388948 6 C dxz 65 4.171146 3 C dxz
441 -3.741738 19 N s 36 3.602067 2 C dxz
194 3.588186 8 C dzz 53 -3.503570 3 C s
153 3.329125 7 C pz 20 3.163249 2 C s
Vector 430 Occ=0.000000D+00 E= 5.136298D+00
MO Center= 9.5D-01, 7.5D-02, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.528063 13 N s 354 -3.544675 16 N s
350 2.045755 16 N s 263 -2.020968 13 N s
325 -1.934867 15 O s 412 1.932941 18 O s
180 -1.720614 8 C px 176 1.621276 8 C px
120 1.425753 6 C pz 124 -1.389828 6 C pz
Vector 431 Occ=0.000000D+00 E= 5.163783D+00
MO Center= 4.7D-01, -1.4D-01, -7.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.612326 13 N s 350 2.603862 16 N s
208 2.587800 9 C s 437 2.575149 19 N s
267 -1.935774 13 N s 354 -1.925782 16 N s
65 -1.735940 3 C dxz 16 1.725949 2 C s
74 1.725050 4 C s 142 1.682954 7 C s
Vector 432 Occ=0.000000D+00 E= 5.264308D+00
MO Center= 4.2D-02, -5.7D-02, -7.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.644888 13 N s 350 -3.642922 16 N s
267 -2.910766 13 N s 354 2.907230 16 N s
94 2.783509 4 C dxz 77 2.637314 4 C pz
17 2.532064 2 C px 46 2.429637 3 C px
191 2.392805 8 C dxz 133 -1.902712 6 C dxz
Vector 433 Occ=0.000000D+00 E= 5.270004D+00
MO Center= 6.9D-01, 7.8D-02, -1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.593332 13 N s 350 -3.584271 16 N s
267 -2.628463 13 N s 354 2.621537 16 N s
191 -2.559359 8 C dxz 143 2.513101 7 C px
178 2.485819 8 C pz 120 -2.405827 6 C pz
147 2.371672 7 C px 114 2.317555 6 C px
Vector 434 Occ=0.000000D+00 E= 5.303504D+00
MO Center= -8.4D-01, 3.6D-03, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 10.128995 19 N s 52 -4.380606 3 C pz
146 4.314533 7 C s 45 -3.744370 3 C s
263 -3.714740 13 N s 350 -3.726383 16 N s
149 3.480186 7 C pz 20 -3.436149 2 C s
65 -3.419149 3 C dxz 78 -3.430740 4 C s
Vector 435 Occ=0.000000D+00 E= 5.335999D+00
MO Center= 4.1D-01, -2.4D-02, -6.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.108338 13 N dxz 191 1.665831 8 C dxz
270 1.363817 13 N pz 296 -1.279274 14 O s
383 1.279858 17 O s 278 1.194514 13 N dxy
355 1.150681 16 N px 368 1.152008 16 N dyz
325 1.138417 15 O s 412 -1.141343 18 O s
Vector 436 Occ=0.000000D+00 E= 5.387527D+00
MO Center= 7.2D-01, -2.9D-01, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.646015 7 C s 204 -2.642190 9 C s
191 1.862768 8 C dxz 437 1.838608 19 N s
279 1.686459 13 N dxz 142 -1.642634 7 C s
441 -1.426680 19 N s 263 -1.320253 13 N s
350 -1.320568 16 N s 131 1.305492 6 C dxx
Vector 437 Occ=0.000000D+00 E= 5.427911D+00
MO Center= 6.7D-01, -6.6D-02, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.472522 13 N s 350 -3.466121 16 N s
120 -2.842116 6 C pz 176 -2.837563 8 C px
264 -2.327036 13 N px 366 -1.949164 16 N dxz
353 -1.895677 16 N pz 20 -1.624800 2 C s
78 1.617723 4 C s 113 1.410360 6 C s
Vector 438 Occ=0.000000D+00 E= 5.442141D+00
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.377669 7 C s 117 3.326771 6 C s
162 3.323465 7 C dxz 175 3.325037 8 C s
149 -3.177150 7 C pz 133 3.083062 6 C dxz
204 -3.031563 9 C s 20 -2.841163 2 C s
78 -2.848851 4 C s 176 -2.783604 8 C px
Vector 439 Occ=0.000000D+00 E= 5.480662D+00
MO Center= -1.6D+00, 3.6D-02, 2.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.128347 3 C dxz 453 -3.870702 19 N dxz
208 -2.761572 9 C s 52 -2.632983 3 C pz
146 2.608211 7 C s 440 -2.514002 19 N pz
49 1.845406 3 C s 50 1.625532 3 C px
438 1.555310 19 N px 56 -1.538146 3 C pz
Vector 440 Occ=0.000000D+00 E= 5.594629D+00
MO Center= -1.3D+00, 3.7D-02, 2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.873738 2 C dxz 63 -2.866957 3 C dxx
65 2.861143 3 C dxz 68 2.869954 3 C dzz
20 -2.600610 2 C s 78 2.593654 4 C s
16 2.394468 2 C s 74 -2.392913 4 C s
92 -2.285148 4 C dxx 451 -2.190046 19 N dxx
Vector 441 Occ=0.000000D+00 E= 6.208960D+00
MO Center= 6.6D-01, -5.2D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 2.015677 16 N s 263 1.994359 13 N s
208 1.502864 9 C s 346 -1.442027 16 N s
259 -1.426108 13 N s 146 1.379924 7 C s
49 -1.354341 3 C s 153 1.223142 7 C pz
282 -1.156544 13 N dzz 117 -1.052253 6 C s
Vector 442 Occ=0.000000D+00 E= 6.216212D+00
MO Center= 7.1D-01, -3.5D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.921096 13 N s 350 -1.898313 16 N s
259 -1.430560 13 N s 346 1.414340 16 N s
282 -1.169464 13 N dzz 367 0.962104 16 N dyy
280 -0.936912 13 N dyy 364 0.919247 16 N dxx
281 -0.898957 13 N dyz 376 -0.865557 17 O px
Vector 443 Occ=0.000000D+00 E= 6.304416D+00
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.817813 3 C dxz 63 2.227031 3 C dxx
97 -1.992293 4 C dzz 453 -1.998447 19 N dxz
208 -1.927036 9 C s 451 -1.923543 19 N dxx
437 1.913900 19 N s 16 -1.793327 2 C s
74 -1.796380 4 C s 433 -1.715077 19 N s
Vector 444 Occ=0.000000D+00 E= 6.375420D+00
MO Center= 5.3D-01, -5.2D-02, -9.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.326341 13 N pz 348 -1.233514 16 N py
261 1.158877 13 N py 279 1.138906 13 N dxz
383 1.115799 17 O s 296 -1.097692 14 O s
347 1.091713 16 N px 412 -1.007614 18 O s
325 0.987606 15 O s 394 -0.955376 17 O dxy
Vector 445 Occ=0.000000D+00 E= 6.375922D+00
MO Center= 7.4D-01, -3.6D-02, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.389748 13 N pz 279 1.247861 13 N dxz
348 1.242583 16 N py 261 1.207798 13 N py
208 1.198295 9 C s 347 -1.124645 16 N px
325 1.044643 15 O s 412 1.026749 18 O s
296 -0.993704 14 O s 394 0.984342 17 O dxy
Vector 446 Occ=0.000000D+00 E= 6.391659D+00
MO Center= -1.7D+00, 3.8D-02, 2.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -2.149244 19 N px 50 2.061112 3 C px
438 -1.646780 19 N px 470 1.539889 20 O s
499 -1.539423 21 O s 492 -1.507804 21 O px
20 -1.347381 2 C s 78 1.345768 4 C s
436 -1.331301 19 N pz 509 -1.306379 21 O dxx
Vector 447 Occ=0.000000D+00 E= 6.687466D+00
MO Center= -1.9D+00, 4.1D-02, 3.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.362862 21 O dyz 475 1.309465 20 O dxy
513 -0.657528 21 O dyz 481 -0.622080 20 O dxy
478 -0.433550 20 O dyz 484 0.228690 20 O dyz
504 0.198231 21 O dxy 383 0.193439 17 O s
296 -0.191900 14 O s 270 0.160623 13 N pz
Vector 448 Occ=0.000000D+00 E= 6.710786D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.335786 21 O dyz 475 -1.032679 20 O dxy
478 0.916316 20 O dyz 513 -0.688561 21 O dyz
152 -0.563504 7 C py 481 0.550033 20 O dxy
123 0.500919 6 C py 181 0.498231 8 C py
484 -0.437482 20 O dyz 412 -0.379274 18 O s
Vector 449 Occ=0.000000D+00 E= 6.720416D+00
MO Center= 5.4D-01, 3.4D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.094796 3 C s 146 -1.960632 7 C s
208 1.573561 9 C s 204 1.383638 9 C s
20 -0.962634 2 C s 78 -0.964100 4 C s
53 -0.778832 3 C s 267 0.776213 13 N s
354 0.775930 16 N s 150 -0.752064 7 C s
Vector 450 Occ=0.000000D+00 E= 6.731529D+00
MO Center= 4.9D-01, 4.3D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.620731 3 C px 81 1.534289 4 C pz
21 1.507881 2 C px 118 -1.279982 6 C px
178 -1.079442 8 C pz 52 1.003180 3 C pz
20 -0.909938 2 C s 78 0.910121 4 C s
147 -0.836978 7 C px 263 0.802780 13 N s
Vector 451 Occ=0.000000D+00 E= 6.763603D+00
MO Center= 7.2D-01, -2.3D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.776029 2 C s 78 -0.776143 4 C s
266 0.733731 13 N pz 417 0.712599 18 O dxy
178 -0.667822 8 C pz 418 -0.606671 18 O dxz
321 0.596194 15 O s 351 0.598464 16 N px
408 -0.595742 18 O s 330 0.585251 15 O dxy
Vector 452 Occ=0.000000D+00 E= 6.775654D+00
MO Center= 9.1D-01, -4.1D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.675817 9 C s 204 2.123299 9 C s
150 -1.896793 7 C s 153 1.884126 7 C pz
53 -1.777653 3 C s 151 -1.155124 7 C px
178 1.153528 8 C pz 118 -1.097136 6 C px
20 -1.047901 2 C s 78 -1.047807 4 C s
Vector 453 Occ=0.000000D+00 E= 6.791904D+00
MO Center= 1.9D-01, 5.0D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.004349 3 C s 267 -1.917357 13 N s
354 -1.917079 16 N s 20 -1.422395 2 C s
78 -1.428051 4 C s 117 1.421285 6 C s
175 1.419021 8 C s 52 -0.961188 3 C pz
441 -0.954629 19 N s 146 0.856278 7 C s
Vector 454 Occ=0.000000D+00 E= 6.797457D+00
MO Center= 5.5D-01, 2.3D-01, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.058331 13 N s 354 -2.058502 16 N s
81 -1.511619 4 C pz 50 -1.434014 3 C px
21 -1.277829 2 C px 120 -1.200317 6 C pz
176 -0.973943 8 C px 52 -0.889697 3 C pz
23 0.818998 2 C pz 263 0.814996 13 N s
Vector 455 Occ=0.000000D+00 E= 6.807201D+00
MO Center= -1.5D+00, 6.1D-02, 2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.800147 7 C s 117 -2.036800 6 C s
175 -2.033583 8 C s 441 1.806702 19 N s
208 -1.294119 9 C s 176 1.175970 8 C px
149 1.156867 7 C pz 120 -0.985481 6 C pz
52 -0.937886 3 C pz 65 0.834795 3 C dxz
Vector 456 Occ=0.000000D+00 E= 6.810554D+00
MO Center= 8.8D-01, -5.8D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.291647 6 C px 354 1.145022 16 N s
267 -1.136299 13 N s 178 1.030188 8 C pz
205 0.903483 9 C px 331 0.856709 15 O dxz
176 0.806120 8 C px 147 0.743664 7 C px
21 -0.694561 2 C px 350 0.652859 16 N s
Vector 457 Occ=0.000000D+00 E= 6.833365D+00
MO Center= 8.3D-01, -5.3D-01, -1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.564686 9 C s 204 3.781496 9 C s
150 -1.991303 7 C s 53 -1.876135 3 C s
78 1.420367 4 C s 20 1.364244 2 C s
149 1.350014 7 C pz 267 -1.211174 13 N s
354 -1.207456 16 N s 120 -1.134801 6 C pz
Vector 458 Occ=0.000000D+00 E= 6.837511D+00
MO Center= -1.5D+00, -2.4D-03, 2.4D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.791669 2 C s 78 -3.768653 4 C s
50 -2.322969 3 C px 438 1.918828 19 N px
175 -1.619074 8 C s 117 1.606607 6 C s
52 -1.436817 3 C pz 120 1.432240 6 C pz
466 -1.340659 20 O s 495 1.344564 21 O s
Vector 459 Occ=0.000000D+00 E= 6.890219D+00
MO Center= -1.9D+00, 4.2D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.395089 21 O dxy 478 1.339871 20 O dyz
510 -1.009905 21 O dxy 484 -0.963062 20 O dyz
452 -0.706734 19 N dxy 475 0.440415 20 O dxy
455 -0.435835 19 N dyz 481 -0.337008 20 O dxy
78 0.243940 4 C s 64 0.228963 3 C dxy
Vector 460 Occ=0.000000D+00 E= 6.919243D+00
MO Center= 7.6D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.332838 3 C s 204 1.164808 9 C s
133 0.923899 6 C dxz 162 0.834452 7 C dxz
208 0.822728 9 C s 146 -0.662815 7 C s
331 0.663996 15 O dxz 330 -0.569569 15 O dxy
418 0.572407 18 O dxz 420 0.553957 18 O dyz
Vector 461 Occ=0.000000D+00 E= 6.922909D+00
MO Center= 6.4D-01, 8.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.135754 6 C s 175 -1.136817 8 C s
81 0.912470 4 C pz 50 0.887290 3 C px
21 0.799426 2 C px 331 0.565872 15 O dxz
301 0.558789 14 O dxy 52 0.550759 3 C pz
387 0.530938 17 O dxx 147 0.491100 7 C px
Vector 462 Occ=0.000000D+00 E= 6.927510D+00
MO Center= -1.8D+00, 3.2D-02, 3.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.355656 21 O dxy 478 -1.052565 20 O dyz
475 -0.930101 20 O dxy 510 -0.930777 21 O dxy
484 0.722478 20 O dyz 481 0.640980 20 O dxy
439 0.543550 19 N py 507 0.361694 21 O dyz
455 0.317986 19 N dyz 55 0.309586 3 C py
Vector 463 Occ=0.000000D+00 E= 6.952506D+00
MO Center= 7.1D-01, -3.8D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.473408 7 C s 178 1.537931 8 C pz
118 -1.478904 6 C px 78 -1.299497 4 C s
20 -1.282177 2 C s 266 -0.701511 13 N pz
351 0.580574 16 N px 208 0.548328 9 C s
120 0.514810 6 C pz 418 0.513961 18 O dxz
Vector 464 Occ=0.000000D+00 E= 6.954720D+00
MO Center= 7.3D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.564387 8 C pz 20 2.436651 2 C s
78 -2.424651 4 C s 147 -2.288418 7 C px
118 -2.183290 6 C px 149 -1.417947 7 C pz
120 1.340169 6 C pz 81 0.806579 4 C pz
23 -0.739750 2 C pz 266 0.643810 13 N pz
Vector 465 Occ=0.000000D+00 E= 7.010192D+00
MO Center= -1.3D+00, 3.5D-02, 2.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
505 1.231088 21 O dxz 438 1.034199 19 N px
511 -0.874061 21 O dxz 50 -0.793974 3 C px
476 -0.785393 20 O dxz 466 -0.644669 20 O s
495 0.644330 21 O s 440 0.639484 19 N pz
20 0.589925 2 C s 78 -0.585722 4 C s
Vector 466 Occ=0.000000D+00 E= 7.021742D+00
MO Center= 2.1D-01, -8.4D-02, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.331822 2 C s 78 -2.336857 4 C s
178 -2.190192 8 C pz 147 -1.819657 7 C px
118 -1.667991 6 C px 120 1.578192 6 C pz
149 -1.125692 7 C pz 23 -1.030709 2 C pz
81 0.908635 4 C pz 79 -0.698670 4 C px
Vector 467 Occ=0.000000D+00 E= 7.028494D+00
MO Center= 6.8D-01, 3.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.801052 7 C s 20 -2.141201 2 C s
78 -2.139045 4 C s 178 2.003234 8 C pz
118 -1.777500 6 C px 120 0.925352 6 C pz
23 0.874717 2 C pz 49 0.780122 3 C s
204 -0.782771 9 C s 52 -0.729730 3 C pz
Vector 468 Occ=0.000000D+00 E= 7.122738D+00
MO Center= 6.7D-01, -8.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.658935 7 C s 264 1.244520 13 N px
263 -1.075710 13 N s 350 -1.077655 16 N s
353 -1.046877 16 N pz 176 0.992388 8 C px
118 -0.948379 6 C px 389 -0.692389 17 O dxz
351 -0.686289 16 N px 149 0.682467 7 C pz
Vector 469 Occ=0.000000D+00 E= 7.137402D+00
MO Center= 7.3D-01, -2.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 -1.841964 13 N s 350 1.842400 16 N s
120 1.806952 6 C pz 176 1.528616 8 C px
264 1.504136 13 N px 147 -1.400085 7 C px
20 1.382447 2 C s 78 -1.379895 4 C s
353 1.239242 16 N pz 178 -0.983751 8 C pz
Vector 470 Occ=0.000000D+00 E= 7.180828D+00
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.648355 19 N s 52 -2.997154 3 C pz
146 2.675469 7 C s 440 -2.298166 19 N pz
20 -2.122020 2 C s 78 -2.124535 4 C s
50 1.854537 3 C px 441 1.750647 19 N s
118 -1.711734 6 C px 178 1.517439 8 C pz
Vector 471 Occ=0.000000D+00 E= 7.358973D+00
MO Center= 9.6D-02, -3.8D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 3.101130 18 O s 321 3.080745 15 O s
208 -2.758730 9 C s 466 1.788370 20 O s
495 1.782186 21 O s 441 1.694874 19 N s
153 -1.667019 7 C pz 53 1.428918 3 C s
437 -1.370664 19 N s 353 1.342262 16 N pz
Vector 472 Occ=0.000000D+00 E= 7.363210D+00
MO Center= 9.0D-01, -3.3D-01, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.365883 15 O s 408 -3.321870 18 O s
292 -2.220282 14 O s 379 2.155511 17 O s
266 1.804323 13 N pz 352 -1.660195 16 N py
265 1.650571 13 N py 353 -1.281475 16 N pz
351 1.253613 16 N px 411 -1.206971 18 O pz
Vector 473 Occ=0.000000D+00 E= 7.363957D+00
MO Center= -1.0D-01, 3.3D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 3.270216 17 O s 292 3.232936 14 O s
208 -2.231730 9 C s 146 -1.813308 7 C s
466 1.610594 20 O s 495 1.614324 21 O s
351 1.556705 16 N px 266 -1.424840 13 N pz
153 -1.408315 7 C pz 267 1.411114 13 N s
Vector 474 Occ=0.000000D+00 E= 7.378844D+00
MO Center= -4.3D-01, -5.8D-02, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.435774 19 N s 466 2.139713 20 O s
495 2.142582 21 O s 208 -1.919203 9 C s
321 -1.793892 15 O s 408 -1.800037 18 O s
146 1.700332 7 C s 153 -1.637639 7 C pz
292 -1.623335 14 O s 52 -1.614939 3 C pz
Vector 475 Occ=0.000000D+00 E= 7.392325D+00
MO Center= 5.4D-01, 2.0D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 3.064157 14 O s 379 -3.068668 17 O s
267 2.675430 13 N s 354 -2.679728 16 N s
264 -1.877391 13 N px 120 -1.835272 6 C pz
176 -1.772563 8 C px 117 1.652043 6 C s
175 -1.647596 8 C s 20 -1.639137 2 C s
Vector 476 Occ=0.000000D+00 E= 7.428356D+00
MO Center= -1.8D+00, 4.8D-02, 2.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 5.277938 20 O s 495 -5.276830 21 O s
438 -4.715162 19 N px 50 4.392037 3 C px
20 -3.598519 2 C s 78 3.597507 4 C s
440 -2.914212 19 N pz 52 2.719104 3 C pz
21 2.077739 2 C px 496 -2.085705 21 O px
Vector 477 Occ=0.000000D+00 E= 8.542021D+00
MO Center= -1.6D-01, 1.5D-02, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.621798 2 C s 74 3.621678 4 C s
49 3.473178 3 C s 142 3.085260 7 C s
267 -2.872987 13 N s 354 -2.873340 16 N s
117 2.704255 6 C s 175 2.703845 8 C s
45 2.618847 3 C s 208 -2.282063 9 C s
Vector 478 Occ=0.000000D+00 E= 8.651961D+00
MO Center= 3.6D-02, 9.1D-03, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 4.335982 7 C s 49 -3.440644 3 C s
45 -3.136240 3 C s 441 2.706356 19 N s
146 2.632216 7 C s 16 -2.128107 2 C s
74 -2.131657 4 C s 113 2.101889 6 C s
171 2.103207 8 C s 157 -2.053015 7 C dyy
Vector 479 Occ=0.000000D+00 E= 8.662543D+00
MO Center= -9.6D-02, 1.5D-02, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.402505 2 C s 74 -3.401314 4 C s
267 -3.264284 13 N s 354 3.266214 16 N s
113 -3.228520 6 C s 171 3.227160 8 C s
117 -3.208798 6 C s 175 3.207399 8 C s
180 2.467595 8 C px 20 2.180440 2 C s
Vector 480 Occ=0.000000D+00 E= 8.819765D+00
MO Center= 1.4D+00, 5.8D-02, -2.2D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.228434 9 C s 204 8.771320 9 C s
200 5.884017 9 C s 150 -5.490573 7 C s
53 -4.925198 3 C s 153 3.641028 7 C pz
212 -3.088020 9 C dxx 215 -3.099376 9 C dyy
217 -3.078874 9 C dzz 218 -2.780951 9 C dxx
Vector 481 Occ=0.000000D+00 E= 8.876923D+00
MO Center= -9.3D-02, 1.7D-02, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.773636 3 C s 146 6.508183 7 C s
117 -3.753631 6 C s 175 -3.727867 8 C s
45 3.445660 3 C s 441 -2.942654 19 N s
204 -2.922563 9 C s 142 2.687997 7 C s
20 -2.502452 2 C s 78 -2.476167 4 C s
Vector 482 Occ=0.000000D+00 E= 8.882791D+00
MO Center= -9.9D-02, 1.7D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.078264 2 C s 78 -5.090912 4 C s
117 5.020109 6 C s 175 -5.041678 8 C s
16 2.863088 2 C s 74 -2.870473 4 C s
113 2.835599 6 C s 171 -2.844249 8 C s
92 1.731976 4 C dxx 189 1.704323 8 C dxx
Vector 483 Occ=0.000000D+00 E= 9.011660D+00
MO Center= -5.2D-02, 1.6D-02, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.582122 3 C s 146 7.447806 7 C s
20 7.353031 2 C s 78 7.352371 4 C s
117 -7.293037 6 C s 175 -7.293120 8 C s
204 -2.265319 9 C s 16 2.161307 2 C s
74 2.161085 4 C s 45 -2.071347 3 C s
Vector 484 Occ=0.000000D+00 E= 1.267004D+01
MO Center= -8.9D-01, 1.6D-02, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 6.193071 19 N s 433 5.565017 19 N s
208 -3.587480 9 C s 263 -2.830519 13 N s
350 -2.844123 16 N s 259 -2.732725 13 N s
346 -2.745346 16 N s 448 -2.677862 19 N dyy
445 -2.654218 19 N dxx 450 -2.666592 19 N dzz
Vector 485 Occ=0.000000D+00 E= 1.267640D+01
MO Center= 6.2D-01, -3.1D-02, -9.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.173011 13 N s 350 -5.166273 16 N s
259 4.780683 13 N s 346 -4.774405 16 N s
271 -2.293768 13 N dxx 274 -2.291477 13 N dyy
276 -2.280194 13 N dzz 358 2.282418 16 N dxx
361 2.287869 16 N dyy 363 2.286171 16 N dzz
Vector 486 Occ=0.000000D+00 E= 1.268408D+01
MO Center= -9.3D-02, -9.7D-03, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.313038 19 N s 263 4.206749 13 N s
350 4.205376 16 N s 259 3.955636 13 N s
346 3.954681 16 N s 433 3.815762 19 N s
271 -1.887198 13 N dxx 274 -1.889406 13 N dyy
276 -1.881530 13 N dzz 358 -1.882976 16 N dxx
Vector 487 Occ=0.000000D+00 E= 1.775127D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.618492 13 N s 354 -4.641135 16 N s
288 3.995111 14 O s 375 -4.011067 17 O s
292 3.825139 14 O s 379 -3.840226 17 O s
317 3.549335 15 O s 404 -3.560652 18 O s
321 3.266280 15 O s 408 -3.277393 18 O s
Vector 488 Occ=0.000000D+00 E= 1.776128D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.702917 13 N s 354 4.681488 16 N s
288 4.010063 14 O s 375 3.993131 17 O s
292 3.780467 14 O s 379 3.764166 17 O s
317 3.528313 15 O s 404 3.512864 18 O s
321 3.337903 15 O s 408 3.323438 18 O s
Vector 489 Occ=0.000000D+00 E= 1.779417D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.318280 19 N s 462 5.317701 20 O s
491 5.316125 21 O s 466 5.129408 20 O s
495 5.127652 21 O s 470 -4.541755 20 O s
499 -4.545719 21 O s 208 3.475832 9 C s
153 2.991827 7 C pz 56 -2.924080 3 C pz
Vector 490 Occ=0.000000D+00 E= 1.795580D+01
MO Center= 7.8D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -4.781880 15 O s 412 -4.785839 18 O s
296 4.443068 14 O s 383 4.445996 17 O s
321 4.389502 15 O s 408 4.393715 18 O s
317 3.911619 15 O s 404 3.915036 18 O s
292 -3.889276 14 O s 379 -3.892637 17 O s
Vector 491 Occ=0.000000D+00 E= 1.797689D+01
MO Center= 7.7D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.598991 15 O s 412 -5.597694 18 O s
296 -5.074195 14 O s 383 5.072227 17 O s
321 -4.443303 15 O s 408 4.442179 18 O s
292 3.908108 14 O s 317 -3.899922 15 O s
379 -3.906360 17 O s 404 3.899017 18 O s
Vector 492 Occ=0.000000D+00 E= 1.798558D+01
MO Center= -1.9D+00, 3.9D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.873026 20 O s 499 -7.873864 21 O s
466 -6.164135 20 O s 495 6.163437 21 O s
442 -5.522754 19 N px 462 -5.186004 20 O s
491 5.185550 21 O s 444 -3.413718 19 N pz
474 2.348291 20 O dxx 477 2.349998 20 O dyy
Vector 493 Occ=0.000000D+00 E= 3.518309D+01
MO Center= 1.4D-02, 1.5D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.165924 6 C s 175 6.164475 8 C s
49 5.129111 3 C s 16 3.733028 2 C s
74 3.732670 4 C s 142 3.253788 7 C s
267 -3.131952 13 N s 354 -3.132720 16 N s
194 -2.531513 8 C dzz 131 -2.177327 6 C dxx
Vector 494 Occ=0.000000D+00 E= 3.570767D+01
MO Center= 1.0D+00, 4.4D-02, -1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.092751 9 C s 208 7.930544 9 C s
146 -7.684778 7 C s 200 4.140171 9 C s
196 -3.898103 9 C s 150 -3.851354 7 C s
53 -3.632611 3 C s 49 -3.386192 3 C s
218 -3.025567 9 C dxx 221 -2.916695 9 C dyy
Vector 495 Occ=0.000000D+00 E= 3.597140D+01
MO Center= -3.4D-01, 2.6D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.194040 2 C s 78 -5.191802 4 C s
117 3.871877 6 C s 175 -3.875049 8 C s
16 3.618641 2 C s 74 -3.619807 4 C s
12 -2.992762 2 C s 70 2.993489 4 C s
92 2.527804 4 C dxx 39 -2.468973 2 C dzz
Vector 496 Occ=0.000000D+00 E= 3.607188D+01
MO Center= 4.0D-01, 1.9D-02, -6.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.738180 9 C s 142 4.322260 7 C s
49 3.992414 3 C s 150 -4.003486 7 C s
20 -3.622559 2 C s 78 -3.621485 4 C s
146 3.442245 7 C s 200 3.430584 9 C s
204 3.182685 9 C s 53 -3.091069 3 C s
Vector 497 Occ=0.000000D+00 E= 3.631050D+01
MO Center= 1.2D-01, 7.3D-03, -2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.482958 6 C s 175 -5.330595 8 C s
113 4.060670 6 C s 171 -3.883957 8 C s
354 -3.698056 16 N s 267 3.540040 13 N s
109 -3.075622 6 C s 167 2.951105 8 C s
16 -2.597376 2 C s 136 -2.592927 6 C dzz
Vector 498 Occ=0.000000D+00 E= 3.631201D+01
MO Center= -3.6D-01, 1.9D-02, 6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.863662 3 C s 45 4.892114 3 C s
441 -4.400682 19 N s 41 -3.846975 3 C s
68 -2.959226 3 C dzz 142 -2.788011 7 C s
63 -2.757894 3 C dxx 66 -2.531738 3 C dyy
60 -2.452882 3 C dyy 78 -2.340446 4 C s
Vector 499 Occ=0.000000D+00 E= 3.677478D+01
MO Center= 5.9D-02, 9.8D-03, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.195957 6 C s 175 5.194250 8 C s
146 -4.689027 7 C s 20 -3.963488 2 C s
78 -3.964108 4 C s 208 -3.463023 9 C s
16 -3.357511 2 C s 74 -3.357423 4 C s
113 3.239507 6 C s 171 3.239447 8 C s
Vector 500 Occ=0.000000D+00 E= 5.098724D+01
MO Center= -9.8D-01, 1.9D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 7.205101 19 N s 433 4.610429 19 N s
208 -4.325079 9 C s 429 -3.824210 19 N s
263 -2.874966 13 N s 350 -2.884024 16 N s
454 -2.395487 19 N dyy 456 -2.375410 19 N dzz
451 -2.309134 19 N dxx 153 -2.297220 7 C pz
Vector 501 Occ=0.000000D+00 E= 5.104362D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.890526 13 N s 350 -5.886344 16 N s
259 3.853030 13 N s 346 -3.850073 16 N s
255 -3.191862 13 N s 342 3.189456 16 N s
277 -2.030580 13 N dxx 369 2.023501 16 N dzz
364 1.952958 16 N dxx 282 -1.940799 13 N dzz
Vector 502 Occ=0.000000D+00 E= 5.124370D+01
MO Center= -3.4D-03, -1.3D-02, 4.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.048957 13 N s 350 5.048321 16 N s
437 4.768715 19 N s 259 3.321306 13 N s
346 3.321096 16 N s 433 2.894381 19 N s
255 -2.717082 13 N s 342 -2.716845 16 N s
429 -2.395010 19 N s 49 -1.908241 3 C s
Vector 503 Occ=0.000000D+00 E= 6.741949D+01
MO Center= 6.7D-01, 7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.105366 13 N s 354 -5.125899 16 N s
292 3.946221 14 O s 379 -3.958265 17 O s
296 -3.600061 14 O s 383 3.611383 17 O s
321 3.173719 15 O s 408 -3.181037 18 O s
288 2.805157 14 O s 375 -2.813742 17 O s
Vector 504 Occ=0.000000D+00 E= 6.748151D+01
MO Center= 6.7D-01, 7.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.295030 13 N s 354 5.276969 16 N s
292 3.926210 14 O s 379 3.913638 17 O s
321 3.240017 15 O s 408 3.229311 18 O s
296 -3.204305 14 O s 383 -3.192452 17 O s
325 -2.898895 15 O s 412 -2.890035 18 O s
Vector 505 Occ=0.000000D+00 E= 6.763984D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.318856 19 N s 466 5.205923 20 O s
495 5.206743 21 O s 470 -4.953355 20 O s
499 -4.961134 21 O s 208 4.159007 9 C s
462 3.671487 20 O s 491 3.671826 21 O s
153 3.512312 7 C pz 56 -3.288987 3 C pz
Vector 506 Occ=0.000000D+00 E= 6.821369D+01
MO Center= 7.9D-01, -1.8D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.480728 15 O s 412 5.485701 18 O s
296 -4.906114 14 O s 383 -4.910036 17 O s
321 -4.679290 15 O s 408 -4.684347 18 O s
292 3.934772 14 O s 379 3.939111 17 O s
270 2.871616 13 N pz 317 -2.781882 15 O s
Vector 507 Occ=0.000000D+00 E= 6.832605D+01
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.350892 15 O s 412 -6.354837 18 O s
296 -5.613183 14 O s 383 5.615038 17 O s
321 -4.672852 15 O s 408 4.675949 18 O s
292 3.942329 14 O s 379 -3.943419 17 O s
270 3.612271 13 N pz 356 -3.306632 16 N py
Vector 508 Occ=0.000000D+00 E= 6.834852D+01
MO Center= -1.8D+00, 3.5D-02, 2.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.826412 20 O s 499 -8.824432 21 O s
466 -6.346623 20 O s 495 6.342829 21 O s
442 -6.261938 19 N px 444 -3.871171 19 N pz
462 -3.556881 20 O s 491 3.554352 21 O s
458 3.094687 20 O s 487 -3.092650 21 O s
center of mass
--------------
x = -0.02898715 y = -0.00255510 z = 0.04664923
moments of inertia (a.u.)
------------------
3426.769999520409 192.911445855421 93.738372120821
192.911445855421 6484.947125948527 -65.771305787652
93.738372120821 -65.771305787652 3318.005578687050
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -58.000000 -58.000000 116.000000
1 1 0 0 0.342760 0.171380 0.171380 0.000000
1 0 1 0 0.040562 0.020281 0.020281 -0.000000
1 0 0 1 -0.548073 -0.274036 -0.274036 -0.000000
2 2 0 0 -80.807318 -852.806937 -852.806937 1624.806556
2 1 1 0 2.071580 49.366290 49.366290 -96.661000
2 1 0 1 -2.548521 31.443702 31.443702 -65.435925
2 0 2 0 -66.873477 -67.311496 -67.311496 67.749515
2 0 1 1 -2.058865 -16.966788 -16.966788 31.874711
2 0 0 2 -78.512687 -888.076755 -888.076755 1697.640822
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 116
Alpha electrons : 58
Beta electrons : 58
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: 514
number of shells: 206
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1009
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036400 -0.071507 4.396221 0.000008 0.000014 0.000010
2 C 1.065638 -0.040893 2.605610 0.000006 -0.000025 0.000016
3 C -1.541257 0.054544 2.495441 0.000040 0.000005 -0.000001
4 C -2.803375 0.154387 0.212098 -0.000023 0.000004 0.000019
5 H -4.835808 0.274570 0.144733 -0.000009 -0.000014 -0.000010
6 C -1.385865 0.098121 -1.985967 0.000021 -0.000004 0.000012
7 C 1.263117 -0.012143 -2.042827 0.000009 0.000003 -0.000004
8 C 2.395853 -0.092547 0.353710 -0.000023 0.000006 -0.000012
9 C 2.761314 0.114543 -4.454193 -0.000009 0.000004 0.000003
10 H 3.116350 -1.778417 -5.180573 0.000007 0.000004 -0.000004
11 H 1.740900 1.151414 -5.900132 0.000003 0.000001 -0.000006
12 H 4.580438 1.009660 -4.143239 0.000001 -0.000001 -0.000007
13 N 5.178466 -0.260861 0.606452 0.000019 -0.000027 -0.000015
14 O 6.151855 0.981394 2.291091 0.000021 0.000010 0.000012
15 O 6.292798 -1.665415 -0.848770 -0.000005 0.000008 0.000009
16 N -2.858410 0.144345 -4.365973 0.000029 -0.000028 -0.000033
17 O -4.704203 1.529360 -4.426150 -0.000041 0.000029 -0.000013
18 O -2.155613 -1.240085 -6.075262 0.000004 0.000004 0.000015
19 N -3.009626 0.071073 4.870490 0.000003 0.000009 0.000016
20 O -1.818524 -0.016640 6.846259 -0.000009 -0.000010 -0.000049
21 O -5.309294 0.170924 4.688205 -0.000050 0.000008 0.000041
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 33.11 |
----------------------------------------
| WALL | 0.03 | 36.88 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -885.34195862 0.0D+00 0.00005 0.00001 0.00000 0.00000 358.0
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.07796 0.00001
2 Stretch 2 3 1.38166 0.00003
3 Stretch 2 8 1.38430 0.00002
4 Stretch 3 4 1.38161 0.00002
5 Stretch 3 19 1.47765 0.00004
6 Stretch 4 5 1.07799 0.00001
7 Stretch 4 6 1.38438 0.00003
8 Stretch 6 7 1.40332 0.00001
9 Stretch 6 16 1.48122 0.00003
10 Stretch 7 8 1.40336 0.00001
11 Stretch 7 9 1.50377 0.00001
12 Stretch 8 13 1.48124 0.00004
13 Stretch 9 10 1.08925 -0.00000
14 Stretch 9 11 1.08541 0.00000
15 Stretch 9 12 1.08541 -0.00000
16 Stretch 13 14 1.22155 0.00002
17 Stretch 13 15 1.22195 -0.00001
18 Stretch 16 17 1.22157 0.00005
19 Stretch 16 18 1.22196 -0.00001
20 Stretch 19 20 1.22171 -0.00005
21 Stretch 19 21 1.22189 0.00005
22 Bend 1 2 3 120.89370 0.00000
23 Bend 1 2 8 120.93505 -0.00000
24 Bend 2 3 4 121.39649 -0.00000
25 Bend 2 3 19 119.29857 -0.00001
26 Bend 2 8 7 124.06450 0.00000
27 Bend 2 8 13 115.40162 0.00000
28 Bend 3 2 8 118.17119 -0.00000
29 Bend 3 4 5 120.89603 0.00001
30 Bend 3 4 6 118.16771 -0.00001
31 Bend 3 19 20 117.15355 -0.00003
32 Bend 3 19 21 117.18264 0.00004
33 Bend 4 3 19 119.30306 0.00001
34 Bend 4 6 7 124.06663 0.00001
35 Bend 4 6 16 115.40421 0.00001
36 Bend 5 4 6 120.93624 -0.00000
37 Bend 6 7 8 114.11357 0.00001
38 Bend 6 7 9 122.88672 -0.00001
39 Bend 6 16 17 116.91830 0.00001
40 Bend 6 16 18 117.34697 -0.00001
41 Bend 7 6 16 120.52789 -0.00002
42 Bend 7 8 13 120.53257 -0.00001
43 Bend 7 9 10 110.44966 0.00000
44 Bend 7 9 11 111.00470 0.00000
45 Bend 7 9 12 111.00160 0.00000
46 Bend 8 7 9 122.88746 0.00000
47 Bend 8 13 14 116.91832 0.00001
48 Bend 8 13 15 117.34819 -0.00000
49 Bend 10 9 11 107.57340 -0.00000
50 Bend 10 9 12 107.56901 -0.00000
51 Bend 11 9 12 109.11608 -0.00000
52 Bend 14 13 15 125.71498 -0.00001
53 Bend 17 16 18 125.71621 -0.00000
54 Bend 20 19 21 125.66380 -0.00001
55 Torsion 1 2 3 4 178.46044 -0.00000
56 Torsion 1 2 3 19 -1.03667 -0.00000
57 Torsion 1 2 8 7 -178.81881 0.00000
58 Torsion 1 2 8 13 1.59669 0.00001
59 Torsion 2 3 4 5 -178.48618 -0.00001
60 Torsion 2 3 4 6 1.45671 -0.00000
61 Torsion 2 3 19 20 -0.40962 -0.00001
62 Torsion 2 3 19 21 179.59968 -0.00000
63 Torsion 2 8 7 6 -0.70856 -0.00000
64 Torsion 2 8 7 9 175.53801 -0.00000
65 Torsion 2 8 13 14 -39.82044 -0.00000
66 Torsion 2 8 13 15 138.70518 -0.00000
67 Torsion 3 2 8 7 1.09320 -0.00000
68 Torsion 3 2 8 13 -178.49130 0.00000
69 Torsion 3 4 6 7 -1.10414 0.00000
70 Torsion 3 4 6 16 178.48571 -0.00000
71 Torsion 4 3 2 8 -1.45161 0.00000
72 Torsion 4 3 19 20 -179.91737 -0.00001
73 Torsion 4 3 19 21 0.09193 -0.00000
74 Torsion 4 6 7 8 0.71418 0.00000
75 Torsion 4 6 7 9 -175.53242 0.00000
76 Torsion 4 6 16 17 39.83695 0.00000
77 Torsion 4 6 16 18 -138.68811 0.00000
78 Torsion 5 4 3 19 1.01091 -0.00000
79 Torsion 5 4 6 7 178.83872 0.00000
80 Torsion 5 4 6 16 -1.57143 0.00000
81 Torsion 6 4 3 19 -179.04620 -0.00000
82 Torsion 6 7 8 13 178.85570 -0.00000
83 Torsion 6 7 9 10 -92.06770 -0.00000
84 Torsion 6 7 9 11 27.16401 0.00000
85 Torsion 6 7 9 12 148.70807 -0.00000
86 Torsion 7 6 16 17 -140.55748 0.00000
87 Torsion 7 6 16 18 40.91746 -0.00000
88 Torsion 7 8 13 14 140.57917 -0.00000
89 Torsion 7 8 13 15 -40.89522 0.00000
90 Torsion 8 2 3 19 179.05128 0.00000
91 Torsion 8 7 6 16 -178.85571 0.00000
92 Torsion 8 7 9 10 92.01251 -0.00000
93 Torsion 8 7 9 11 -148.75578 -0.00000
94 Torsion 8 7 9 12 -27.21172 -0.00000
95 Torsion 9 7 6 16 4.89769 0.00000
96 Torsion 9 7 8 13 -4.89773 -0.00000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 116
Alpha electrons : 58
Beta electrons : 58
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: 514
number of shells: 206
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1009
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09255E-07
Largest S eigenvalue : 4.58235E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.09D-07 8.17D-07 9.22D-07 9.79D-07 2.94D-06 4.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Time after variat. SCF: 360.3
Time prior to 1st pass: 360.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247420
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -885.3419582820 -1.99D+03 6.23D-06 3.49D-06 371.3
d= 0,ls=0.0,diis 2 -885.3419583510 -6.90D-08 3.91D-06 5.24D-06 382.1
Total DFT energy = -885.341958350963
One electron energy = -3391.783924781334
Coulomb energy = 1517.754813370049
Exchange-Corr. energy = -111.947943259030
Nuclear repulsion energy = 1100.635096319352
Numeric. integr. density = 116.000046390648
Total iterative time = 21.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920663D+01
MO Center= -1.1D+00, -6.6D-01, -3.2D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.552604 18 O s 400 0.463192 18 O s
412 -0.052180 18 O s 408 0.044061 18 O s
354 0.030835 16 N s
Vector 2 Occ=2.000000D+00 E=-1.920660D+01
MO Center= 3.3D+00, -8.8D-01, -4.5D-01, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.552585 15 O s 313 0.463176 15 O s
325 -0.052188 15 O s 321 0.044071 15 O s
267 0.030775 13 N s
Vector 3 Occ=2.000000D+00 E=-1.920614D+01
MO Center= 3.3D+00, 5.2D-01, 1.2D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.552586 14 O s 284 0.463219 14 O s
296 -0.049302 14 O s 292 0.043027 14 O s
267 0.031108 13 N s
Vector 4 Occ=2.000000D+00 E=-1.920613D+01
MO Center= -2.5D+00, 8.1D-01, -2.3D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.552605 17 O s 371 0.463235 17 O s
383 -0.049312 17 O s 379 0.043034 17 O s
354 0.031042 16 N s
Vector 5 Occ=2.000000D+00 E=-1.920220D+01
MO Center= -2.8D+00, 9.0D-02, 2.5D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.552574 21 O s 487 0.463150 21 O s
499 -0.058032 21 O s 495 0.045158 21 O s
441 0.038101 19 N s 442 -0.030182 19 N px
Vector 6 Occ=2.000000D+00 E=-1.920183D+01
MO Center= -9.6D-01, -8.7D-03, 3.6D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.552573 20 O s 458 0.463152 20 O s
470 -0.057347 20 O s 466 0.044975 20 O s
441 0.039709 19 N s
Vector 7 Occ=2.000000D+00 E=-1.459915D+01
MO Center= -1.4D+00, 7.2D-02, -2.3D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 0.552955 16 N s 342 0.452436 16 N s
254 0.083840 13 N s 255 0.068573 13 N s
350 0.049769 16 N s
Vector 8 Occ=2.000000D+00 E=-1.459914D+01
MO Center= 2.6D+00, -1.3D-01, 2.6D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.552953 13 N s 255 0.452444 13 N s
341 -0.083832 16 N s 342 -0.068621 16 N s
263 0.049763 13 N s
Vector 9 Occ=2.000000D+00 E=-1.459738D+01
MO Center= -1.6D+00, 3.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.559276 19 N s 429 0.457630 19 N s
437 0.052371 19 N s 208 -0.025462 9 C s
Vector 10 Occ=2.000000D+00 E=-1.029922D+01
MO Center= -7.1D-01, 5.1D-02, -1.0D+00, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.562309 6 C s 109 0.450151 6 C s
117 0.060274 6 C s 166 -0.056401 8 C s
167 -0.045089 8 C s 113 0.032575 6 C s
354 -0.031397 16 N s
Vector 11 Occ=2.000000D+00 E=-1.029920D+01
MO Center= 1.2D+00, -4.8D-02, 1.7D-01, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.562282 8 C s 167 0.450142 8 C s
175 0.060680 8 C s 108 0.056136 6 C s
109 0.045002 6 C s 171 0.032570 8 C s
267 -0.031589 13 N s 189 -0.025896 8 C dxx
Vector 12 Occ=2.000000D+00 E=-1.029463D+01
MO Center= -8.2D-01, 2.9D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.565167 3 C s 41 0.452469 3 C s
49 0.072963 3 C s 441 -0.038239 19 N s
45 0.031597 3 C s
Vector 13 Occ=2.000000D+00 E=-1.028666D+01
MO Center= 6.7D-01, -6.4D-03, -1.1D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.565009 7 C s 138 0.452421 7 C s
142 0.042031 7 C s 146 0.030400 7 C s
Vector 14 Occ=2.000000D+00 E=-1.026531D+01
MO Center= -1.4D+00, 7.9D-02, 1.5D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.557302 4 C s 70 0.446269 4 C s
11 -0.093734 2 C s 12 -0.075031 2 C s
74 0.042688 4 C s 78 0.025867 4 C s
Vector 15 Occ=2.000000D+00 E=-1.026527D+01
MO Center= 5.1D-01, -1.9D-02, 1.3D+00, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.557291 2 C s 12 0.446270 2 C s
69 0.093669 4 C s 70 0.075037 4 C s
16 0.045432 2 C s 117 0.027061 6 C s
Vector 16 Occ=2.000000D+00 E=-1.021762D+01
MO Center= 1.5D+00, 6.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.565217 9 C s 196 0.452751 9 C s
204 0.069690 9 C s 208 0.059542 9 C s
146 -0.041659 7 C s 200 0.032939 9 C s
150 -0.028269 7 C s 53 -0.025556 3 C s
Vector 17 Occ=2.000000D+00 E=-1.278520D+00
MO Center= 4.8D-01, -3.3D-02, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.289073 16 N s 259 0.266372 13 N s
375 0.195576 17 O s 404 0.196442 18 O s
288 0.180059 14 O s 317 0.180890 15 O s
350 0.119373 16 N s 379 0.111974 17 O s
408 0.111850 18 O s 263 0.108964 13 N s
Vector 18 Occ=2.000000D+00 E=-1.278377D+00
MO Center= 8.7D-01, -5.2D-02, -9.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.286381 13 N s 346 -0.263451 16 N s
288 0.195664 14 O s 317 0.196153 15 O s
375 -0.180157 17 O s 404 -0.180574 18 O s
263 0.130690 13 N s 350 -0.121267 16 N s
292 0.114197 14 O s 321 0.113108 15 O s
Vector 19 Occ=2.000000D+00 E=-1.274735D+00
MO Center= -1.7D+00, 3.9D-02, 2.8D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.392341 19 N s 462 0.265234 20 O s
491 0.265372 21 O s 437 0.155971 19 N s
466 0.154230 20 O s 495 0.154349 21 O s
429 -0.140688 19 N s 441 0.105491 19 N s
208 -0.102523 9 C s 428 -0.093295 19 N s
Vector 20 Occ=2.000000D+00 E=-1.106172D+00
MO Center= 5.2D-01, -3.5D-02, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 0.261152 17 O s 404 -0.260851 18 O s
288 0.243488 14 O s 317 -0.243119 15 O s
408 -0.178471 18 O s 379 0.176632 17 O s
321 -0.166423 15 O s 292 0.164690 14 O s
262 0.111202 13 N pz 348 0.104594 16 N py
Vector 21 Occ=2.000000D+00 E=-1.106068D+00
MO Center= 8.5D-01, -5.3D-02, -1.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.260894 14 O s 317 -0.261559 15 O s
375 -0.243193 17 O s 404 0.243902 18 O s
321 -0.177862 15 O s 292 0.176433 14 O s
408 0.165771 18 O s 379 -0.164453 17 O s
262 0.119169 13 N pz 261 0.099962 13 N py
Vector 22 Occ=2.000000D+00 E=-1.102592D+00
MO Center= -1.8D+00, 3.9D-02, 2.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.353725 20 O s 491 -0.353732 21 O s
466 0.261430 20 O s 495 -0.261442 21 O s
434 0.181634 19 N px 430 0.128244 19 N px
458 -0.121074 20 O s 487 0.121070 21 O s
436 0.112408 19 N pz 492 -0.087038 21 O px
Vector 23 Occ=2.000000D+00 E=-9.687691D-01
MO Center= -3.9D-02, 1.2D-02, 6.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.215093 6 C s 171 0.215066 8 C s
45 0.205246 3 C s 142 0.201427 7 C s
16 0.187940 2 C s 74 0.187971 4 C s
146 0.087184 7 C s 20 0.081638 2 C s
78 0.081638 4 C s 109 -0.079410 6 C s
Vector 24 Occ=2.000000D+00 E=-8.870325D-01
MO Center= -3.0D-01, 1.8D-02, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294889 3 C s 142 -0.217158 7 C s
441 -0.154489 19 N s 113 -0.123662 6 C s
171 -0.123657 8 C s 200 -0.116874 9 C s
16 0.116195 2 C s 74 0.116261 4 C s
436 -0.111132 19 N pz 41 -0.109724 3 C s
Vector 25 Occ=2.000000D+00 E=-8.824020D-01
MO Center= 2.2D-01, 1.2D-04, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.258527 6 C s 171 -0.258542 8 C s
16 -0.164432 2 C s 74 0.164396 4 C s
267 0.158568 13 N s 354 -0.158554 16 N s
260 0.122148 13 N px 349 0.104383 16 N pz
288 0.102178 14 O s 375 -0.102186 17 O s
Vector 26 Occ=2.000000D+00 E=-8.027692D-01
MO Center= 5.3D-01, 3.5D-02, -8.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.281540 9 C s 142 0.220823 7 C s
208 0.215610 9 C s 204 0.125903 9 C s
433 0.110558 19 N s 196 -0.106536 9 C s
153 0.104067 7 C pz 53 -0.103140 3 C s
150 -0.102435 7 C s 16 -0.094524 2 C s
Vector 27 Occ=2.000000D+00 E=-7.706249D-01
MO Center= -2.1D-01, -9.6D-04, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.189896 19 N s 259 0.167461 13 N s
346 0.167524 16 N s 462 -0.126744 20 O s
491 -0.126756 21 O s 260 -0.120634 13 N px
208 0.118893 9 C s 436 -0.117113 19 N pz
317 -0.113257 15 O s 404 -0.113297 18 O s
Vector 28 Occ=2.000000D+00 E=-7.593853D-01
MO Center= -1.0D-01, -6.6D-03, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.279841 2 C s 74 -0.279806 4 C s
259 -0.146381 13 N s 346 0.146280 16 N s
46 0.111458 3 C px 116 -0.108058 6 C pz
317 0.107867 15 O s 404 -0.107792 18 O s
321 0.105887 15 O s 408 -0.105816 18 O s
Vector 29 Occ=2.000000D+00 E=-7.166781D-01
MO Center= 4.9D-01, 4.0D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.303604 9 C s 142 -0.189827 7 C s
433 -0.153245 19 N s 16 0.123399 2 C s
74 0.123386 4 C s 145 -0.108005 7 C pz
196 -0.107929 9 C s 114 -0.102001 6 C px
462 0.094977 20 O s 491 0.095007 21 O s
Vector 30 Occ=2.000000D+00 E=-6.407718D-01
MO Center= 5.0D-01, 2.5D-02, -8.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.209213 13 N s 346 -0.209040 16 N s
292 -0.181549 14 O s 379 0.181426 17 O s
288 -0.173137 14 O s 375 0.173011 17 O s
113 0.168226 6 C s 171 -0.168332 8 C s
321 -0.146027 15 O s 317 -0.145163 15 O s
Vector 31 Occ=2.000000D+00 E=-6.366813D-01
MO Center= -2.2D-01, -7.2D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 -0.197642 19 N s 45 0.186692 3 C s
208 0.175177 9 C s 466 0.152306 20 O s
495 0.152453 21 O s 321 -0.150482 15 O s
408 -0.150671 18 O s 259 0.148765 13 N s
346 0.149034 16 N s 462 0.148444 20 O s
Vector 32 Occ=2.000000D+00 E=-6.102861D-01
MO Center= -7.3D-01, 4.1D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.354226 9 C s 153 0.228062 7 C pz
466 0.190748 20 O s 495 0.191140 21 O s
53 -0.184423 3 C s 433 -0.175556 19 N s
462 0.173907 20 O s 491 0.174234 21 O s
150 -0.169639 7 C s 151 -0.141736 7 C px
Vector 33 Occ=2.000000D+00 E=-6.020285D-01
MO Center= 3.0D-01, -7.2D-02, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.121568 13 N pz 349 -0.108347 16 N pz
442 0.108277 19 N px 261 -0.107503 13 N py
348 0.106417 16 N py 46 -0.104744 3 C px
174 0.105237 8 C pz 77 0.103381 4 C pz
114 0.100708 6 C px 319 -0.098484 15 O py
Vector 34 Occ=2.000000D+00 E=-5.869696D-01
MO Center= 2.2D-01, -3.9D-03, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.256515 9 C s 150 -0.145398 7 C s
347 0.144850 16 N px 261 0.136865 13 N py
348 0.125809 16 N py 53 -0.114324 3 C s
262 -0.113736 13 N pz 320 -0.111823 15 O pz
290 0.110631 14 O py 377 0.109557 17 O py
Vector 35 Occ=2.000000D+00 E=-5.795517D-01
MO Center= -1.5D+00, 5.4D-02, 2.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.325104 19 N py 431 0.213004 19 N py
439 0.204964 19 N py 493 0.172909 21 O py
464 0.171219 20 O py 497 0.125999 21 O py
468 0.124860 20 O py 489 0.115937 21 O py
460 0.114768 20 O py 47 0.088294 3 C py
Vector 36 Occ=2.000000D+00 E=-5.772791D-01
MO Center= 1.3D-01, 1.2D-02, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.157370 13 N px 267 0.131893 13 N s
354 -0.131269 16 N s 349 0.129309 16 N pz
113 -0.126984 6 C s 171 0.127149 8 C s
172 -0.122938 8 C px 116 -0.114113 6 C pz
19 -0.111191 2 C pz 256 0.104752 13 N px
Vector 37 Occ=2.000000D+00 E=-5.694872D-01
MO Center= 1.6D-01, 8.5D-02, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.381922 9 C s 153 0.219684 7 C pz
150 -0.193595 7 C s 53 -0.189918 3 C s
348 0.156688 16 N py 261 0.151643 13 N py
151 -0.139081 7 C px 292 -0.135985 14 O s
379 -0.136027 17 O s 45 -0.129169 3 C s
Vector 38 Occ=2.000000D+00 E=-5.654848D-01
MO Center= 5.5D-01, -7.2D-02, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.182307 13 N py 348 -0.182347 16 N py
321 0.153570 15 O s 408 -0.153718 18 O s
292 -0.140261 14 O s 379 0.140454 17 O s
376 -0.135126 17 O px 407 0.130202 18 O pz
317 0.125943 15 O s 404 -0.126055 18 O s
Vector 39 Occ=2.000000D+00 E=-5.556720D-01
MO Center= 3.9D-01, -1.4D-01, -6.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.166245 15 O s 408 0.165935 18 O s
262 0.152366 13 N pz 317 0.129643 15 O s
404 0.129389 18 O s 292 -0.127499 14 O s
379 -0.127200 17 O s 319 -0.116140 15 O py
349 0.116715 16 N pz 406 -0.113171 18 O py
Vector 40 Occ=2.000000D+00 E=-5.523401D-01
MO Center= -1.2D+00, 3.8D-02, 1.9D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.224053 20 O s 495 -0.223635 21 O s
492 0.189443 21 O px 434 -0.187374 19 N px
465 0.179087 20 O pz 462 0.170807 20 O s
491 -0.170432 21 O s 488 0.133899 21 O px
461 0.126044 20 O pz 430 -0.121897 19 N px
Vector 41 Occ=2.000000D+00 E=-5.381624D-01
MO Center= 1.1D-01, 3.6D-02, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.166127 7 C s 19 0.126981 2 C pz
203 0.116612 9 C pz 436 0.108207 19 N pz
75 -0.102154 4 C px 113 -0.100609 6 C s
171 -0.100557 8 C s 15 0.091542 2 C pz
23 0.087969 2 C pz 145 -0.086243 7 C pz
Vector 42 Occ=2.000000D+00 E=-5.278169D-01
MO Center= 4.1D-02, 3.4D-02, -6.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.133672 8 C pz 262 -0.132158 13 N pz
77 0.118941 4 C pz 347 -0.117107 16 N px
114 0.115215 6 C px 143 -0.115570 7 C px
377 -0.102258 17 O py 466 -0.101480 20 O s
495 0.101310 21 O s 290 0.098673 14 O py
Vector 43 Occ=2.000000D+00 E=-4.805130D-01
MO Center= 8.7D-01, -8.3D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.207748 9 C py 144 0.165612 7 C py
225 -0.154004 10 H s 198 0.146644 9 C py
206 0.141049 9 C py 224 -0.115724 10 H s
115 0.107732 6 C py 140 0.106831 7 C py
173 0.106980 8 C py 153 0.094797 7 C pz
Vector 44 Occ=2.000000D+00 E=-4.711413D-01
MO Center= -1.8D-01, 7.2D-02, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.176395 4 C px 17 0.159995 2 C px
46 -0.157553 3 C px 2 0.127361 1 H s
99 -0.127348 5 H s 71 0.124432 4 C px
19 0.117636 2 C pz 13 0.114395 2 C px
42 -0.110075 3 C px 1 0.106687 1 H s
Vector 45 Occ=2.000000D+00 E=-4.507349D-01
MO Center= 6.7D-01, 5.9D-02, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -0.222481 9 C s 145 0.215444 7 C pz
203 -0.190520 9 C pz 141 0.145333 7 C pz
143 -0.133443 7 C px 199 -0.132875 9 C pz
174 -0.129302 8 C pz 149 0.123917 7 C pz
201 0.120245 9 C px 19 0.117647 2 C pz
Vector 46 Occ=2.000000D+00 E=-4.377687D-01
MO Center= 1.1D+00, 1.8D-01, -1.8D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.206444 9 C px 235 -0.179578 11 H s
245 0.179275 12 H s 197 0.149031 9 C px
205 0.134090 9 C px 203 0.127722 9 C pz
234 -0.127828 11 H s 244 0.127617 12 H s
174 0.092264 8 C pz 199 0.092205 9 C pz
Vector 47 Occ=2.000000D+00 E=-4.360156D-01
MO Center= 3.5D-01, -7.4D-02, -5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.180118 9 C py 225 -0.161710 10 H s
47 -0.157593 3 C py 18 -0.141632 2 C py
76 -0.141600 4 C py 198 0.129866 9 C py
206 0.113989 9 C py 224 -0.113955 10 H s
51 -0.107151 3 C py 173 -0.106476 8 C py
Vector 48 Occ=2.000000D+00 E=-3.660311D-01
MO Center= 4.4D-02, 1.1D-01, -7.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.172384 17 O pz 382 0.157883 17 O pz
173 -0.149160 8 C py 115 0.147104 6 C py
289 0.137983 14 O px 293 0.129995 14 O px
18 -0.128700 2 C py 76 0.126884 4 C py
119 0.121094 6 C py 177 -0.120328 8 C py
Vector 49 Occ=2.000000D+00 E=-3.650348D-01
MO Center= -1.3D-02, -3.2D-02, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.169147 14 O px 378 -0.159850 17 O pz
318 0.158958 15 O px 293 0.150290 14 O px
494 0.146904 21 O pz 382 -0.145998 17 O pz
322 0.141418 15 O px 498 0.136075 21 O pz
405 -0.131746 18 O px 409 -0.123814 18 O px
Vector 50 Occ=2.000000D+00 E=-3.605949D-01
MO Center= 6.4D-01, -5.0D-02, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.263857 9 C s 153 0.206311 7 C pz
180 0.188137 8 C px 124 -0.180594 6 C pz
290 0.170534 14 O py 319 -0.168293 15 O py
377 0.164668 17 O py 406 -0.164997 18 O py
323 -0.156492 15 O py 294 0.154586 14 O py
Vector 51 Occ=2.000000D+00 E=-3.569696D-01
MO Center= 5.1D-01, -5.7D-02, -8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.207688 8 C px 124 0.181139 6 C pz
319 -0.165541 15 O py 406 0.164343 18 O py
323 -0.154237 15 O py 290 0.153138 14 O py
410 0.153153 18 O py 377 -0.147077 17 O py
291 -0.140014 14 O pz 294 0.140418 14 O py
Vector 52 Occ=2.000000D+00 E=-3.554702D-01
MO Center= -1.4D+00, 4.7D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.285072 20 O py 493 -0.285634 21 O py
468 0.256256 20 O py 497 -0.256760 21 O py
460 0.195774 20 O py 489 -0.196175 21 O py
296 -0.086572 14 O s 383 0.086465 17 O s
452 0.081467 19 N dxy 320 -0.079347 15 O pz
Vector 53 Occ=2.000000D+00 E=-3.528234D-01
MO Center= -6.1D-01, 2.5D-01, 9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 -0.184228 17 O pz 289 0.180424 14 O px
494 -0.177315 21 O pz 382 -0.170015 17 O pz
293 0.168633 14 O px 498 -0.165913 21 O pz
465 -0.150047 20 O pz 208 0.131096 9 C s
469 -0.129679 20 O pz 374 -0.128478 17 O pz
Vector 54 Occ=2.000000D+00 E=-3.505389D-01
MO Center= 7.1D-01, -2.2D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.210813 15 O px 322 0.195831 15 O px
405 0.175612 18 O px 409 0.164080 18 O px
289 0.156208 14 O px 314 0.148666 15 O px
407 0.148164 18 O pz 293 0.137276 14 O px
411 0.137098 18 O pz 378 0.133562 17 O pz
Vector 55 Occ=2.000000D+00 E=-3.476385D-01
MO Center= 4.7D-02, -2.0D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223787 9 C s 318 0.163056 15 O px
322 0.155253 15 O px 405 -0.154684 18 O px
409 -0.140675 18 O px 47 -0.128367 3 C py
494 -0.120288 21 O pz 498 -0.113857 21 O pz
56 0.112986 3 C pz 314 0.112644 15 O px
Vector 56 Occ=2.000000D+00 E=-3.385830D-01
MO Center= -1.7D+00, 3.1D-02, 2.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.314637 21 O pz 463 0.300568 20 O px
498 0.290034 21 O pz 467 0.267340 20 O px
490 0.218262 21 O pz 459 0.210339 20 O px
470 0.166728 20 O s 499 -0.166340 21 O s
442 -0.162806 19 N px 469 -0.116380 20 O pz
Vector 57 Occ=2.000000D+00 E=-3.270959D-01
MO Center= 2.9D-01, -8.6D-02, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -0.196239 7 C py 47 0.186691 3 C py
148 -0.158101 7 C py 51 0.155095 3 C py
140 -0.128449 7 C py 322 0.127425 15 O px
318 0.126411 15 O px 173 -0.124547 8 C py
115 -0.123637 6 C py 43 0.120167 3 C py
Vector 58 Occ=2.000000D+00 E=-3.224803D-01
MO Center= 2.7D-01, 8.3D-02, -4.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.164433 17 O pz 289 0.160797 14 O px
293 0.160109 14 O px 382 0.156971 17 O pz
115 -0.148910 6 C py 18 0.147260 2 C py
76 -0.147879 4 C py 173 0.146668 8 C py
151 0.133290 7 C px 22 0.122289 2 C py
Vector 59 Occ=0.000000D+00 E=-1.412661D-01
MO Center= -6.0D-01, 8.6D-03, 9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.289555 9 C s 439 0.242013 19 N py
148 0.231607 7 C py 435 0.216821 19 N py
144 0.198652 7 C py 468 -0.193865 20 O py
497 -0.193830 21 O py 464 -0.176308 20 O py
493 -0.176257 21 O py 51 0.161598 3 C py
Vector 60 Occ=0.000000D+00 E=-1.356363D-01
MO Center= 3.2D-01, -2.5D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.202729 4 C py 22 0.200382 2 C py
265 -0.169248 13 N py 18 0.163392 2 C py
76 -0.163231 4 C py 352 0.163801 16 N py
261 -0.145178 13 N py 348 0.140795 16 N py
266 0.139362 13 N pz 323 0.132938 15 O py
Vector 61 Occ=0.000000D+00 E=-1.228771D-01
MO Center= 7.1D-02, -2.1D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.634912 9 C s 150 -0.315850 7 C s
53 -0.290614 3 C s 153 0.289483 7 C pz
439 -0.197765 19 N py 265 -0.192913 13 N py
352 -0.188365 16 N py 151 -0.177196 7 C px
435 -0.172487 19 N py 261 -0.164046 13 N py
Vector 62 Occ=0.000000D+00 E=-6.333029D-02
MO Center= 2.1D-01, 4.2D-03, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.306202 8 C py 119 0.301942 6 C py
123 0.289044 6 C py 181 -0.284945 8 C py
84 -0.257705 4 C py 26 0.253062 2 C py
22 0.243828 2 C py 80 -0.240665 4 C py
115 0.212254 6 C py 173 -0.212567 8 C py
Vector 63 Occ=0.000000D+00 E=-4.986579D-02
MO Center= -3.7D-01, -2.4D-02, 6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.497717 7 C py 208 -0.384973 9 C s
123 -0.345428 6 C py 181 -0.347028 8 C py
51 0.327258 3 C py 148 0.301626 7 C py
439 -0.300136 19 N py 227 0.273336 10 H s
55 0.261465 3 C py 435 -0.246224 19 N py
Vector 64 Occ=0.000000D+00 E=-2.271833D-02
MO Center= 6.1D-01, 2.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.215750 9 C s 53 -2.112078 3 C s
441 2.064206 19 N s 150 -1.922249 7 C s
27 1.514708 2 C pz 267 1.345041 13 N s
354 1.346145 16 N s 153 1.309634 7 C pz
83 -1.302258 4 C px 4 -1.188372 1 H s
Vector 65 Occ=0.000000D+00 E=-4.097270D-03
MO Center= 1.1D-01, 4.3D-02, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.075973 9 C s 150 -2.994763 7 C s
53 -2.480331 3 C s 4 2.043378 1 H s
101 2.047597 5 H s 56 2.022714 3 C pz
83 1.712483 4 C px 27 -1.514149 2 C pz
441 -1.519346 19 N s 54 -1.246176 3 C px
Vector 66 Occ=0.000000D+00 E= 7.097193D-03
MO Center= -1.9D-01, 1.1D-01, 3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.319008 1 H s 101 -3.317200 5 H s
83 -3.131783 4 C px 180 2.547995 8 C px
25 -2.427413 2 C px 27 -2.295084 2 C pz
124 1.908372 6 C pz 122 1.892738 6 C px
151 -1.766526 7 C px 85 -1.144570 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.167256D-02
MO Center= 3.6D-01, 8.0D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.676659 9 C s 267 -2.832609 13 N s
354 -2.833961 16 N s 441 -2.842858 19 N s
121 1.957863 6 C s 179 1.957170 8 C s
237 -1.647541 11 H s 247 -1.647989 12 H s
56 1.366395 3 C pz 122 -1.191214 6 C px
Vector 68 Occ=0.000000D+00 E= 1.938756D-02
MO Center= 1.2D+00, -5.6D-01, -1.9D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.643442 9 C s 227 -3.897423 10 H s
150 -3.631348 7 C s 53 -3.129388 3 C s
211 2.009606 9 C pz 210 -1.852670 9 C py
237 1.721024 11 H s 247 1.718683 12 H s
153 1.567385 7 C pz 182 1.512927 8 C pz
Vector 69 Occ=0.000000D+00 E= 3.097568D-02
MO Center= 1.0D+00, 9.1D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.840023 11 H s 247 -3.839636 12 H s
4 2.781079 1 H s 101 -2.779063 5 H s
83 -2.144913 4 C px 209 2.021797 9 C px
27 -1.797134 2 C pz 211 1.252796 9 C pz
25 -1.246006 2 C px 151 -1.064652 7 C px
Vector 70 Occ=0.000000D+00 E= 3.477447D-02
MO Center= 1.7D-01, 1.7D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.073460 9 C s 150 -4.282594 7 C s
56 -4.089742 3 C pz 53 -3.982550 3 C s
153 3.477845 7 C pz 180 3.456292 8 C px
441 3.454564 19 N s 124 -3.046996 6 C pz
85 2.661725 4 C pz 54 2.546420 3 C px
Vector 71 Occ=0.000000D+00 E= 3.987640D-02
MO Center= 2.6D-02, -3.5D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.435475 9 C s 150 -4.007276 7 C s
53 -3.754068 3 C s 153 3.740148 7 C pz
151 -2.304961 7 C px 227 2.247201 10 H s
85 1.805461 4 C pz 211 1.629607 9 C pz
25 -1.427543 2 C px 441 1.279220 19 N s
Vector 72 Occ=0.000000D+00 E= 5.906129D-02
MO Center= -2.8D-01, -3.0D-02, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.436273 9 C s 153 4.810699 7 C pz
150 -3.962359 7 C s 53 -3.546846 3 C s
101 -3.173208 5 H s 4 -3.139304 1 H s
56 3.103574 3 C pz 211 3.076445 9 C pz
151 -2.967851 7 C px 441 -2.012713 19 N s
Vector 73 Occ=0.000000D+00 E= 5.937114D-02
MO Center= -3.3D-02, -1.1D+00, -2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.648014 8 C px 124 5.738801 6 C pz
122 5.706435 6 C px 267 -5.631227 13 N s
354 5.633346 16 N s 151 -3.100308 7 C px
237 2.871819 11 H s 247 -2.864054 12 H s
182 2.562759 8 C pz 4 -2.122292 1 H s
Vector 74 Occ=0.000000D+00 E= 7.145578D-02
MO Center= 2.5D-01, 3.5D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.092262 9 C s 150 -11.575259 7 C s
53 -10.679511 3 C s 153 6.806541 7 C pz
441 5.309747 19 N s 211 4.817485 9 C pz
151 -4.345535 7 C px 24 -3.055622 2 C s
82 -3.056511 4 C s 209 -2.908243 9 C px
Vector 75 Occ=0.000000D+00 E= 7.566215D-02
MO Center= 4.9D-01, 1.1D+00, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 6.029418 8 C px 124 5.045548 6 C pz
267 -4.540388 13 N s 354 4.540931 16 N s
122 3.349269 6 C px 25 -2.240343 2 C px
54 2.194448 3 C px 442 -1.983895 19 N px
85 -1.923378 4 C pz 470 1.684797 20 O s
Vector 76 Occ=0.000000D+00 E= 7.864892D-02
MO Center= 6.1D-03, -5.9D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.248004 9 C s 150 -5.644000 7 C s
153 5.196017 7 C pz 53 -5.062200 3 C s
151 -3.367823 7 C px 152 -3.041811 7 C py
227 2.758827 10 H s 123 2.686634 6 C py
55 2.630447 3 C py 181 2.583557 8 C py
Vector 77 Occ=0.000000D+00 E= 8.306963D-02
MO Center= 2.4D-01, 2.3D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.253210 9 C s 150 -10.724672 7 C s
53 -8.909119 3 C s 153 7.092095 7 C pz
211 4.935256 9 C pz 151 -4.318785 7 C px
209 -3.180630 9 C px 56 3.118892 3 C pz
122 -3.039488 6 C px 182 2.916494 8 C pz
Vector 78 Occ=0.000000D+00 E= 9.041713D-02
MO Center= -1.3D-01, -3.6D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.143250 13 N s 354 -5.138551 16 N s
296 -2.654667 14 O s 383 2.642776 17 O s
180 -2.352276 8 C px 124 -2.064117 6 C pz
54 -2.018745 3 C px 25 1.908800 2 C px
237 1.705994 11 H s 247 -1.695813 12 H s
Vector 79 Occ=0.000000D+00 E= 9.160249D-02
MO Center= -9.4D-02, -1.8D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.514370 9 C s 441 5.402843 19 N s
153 3.945220 7 C pz 4 -3.374809 1 H s
27 3.351421 2 C pz 101 -3.349052 5 H s
227 -3.047849 10 H s 83 -3.004283 4 C px
53 -2.804904 3 C s 121 2.554536 6 C s
Vector 80 Occ=0.000000D+00 E= 9.547697D-02
MO Center= 3.3D-01, -3.6D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.955027 4 C px 101 4.013038 5 H s
4 -3.991538 1 H s 27 3.809207 2 C pz
25 3.242984 2 C px 209 -2.231208 9 C px
151 2.095549 7 C px 26 -1.373718 2 C py
122 -1.370272 6 C px 211 -1.374541 9 C pz
Vector 81 Occ=0.000000D+00 E= 9.736873D-02
MO Center= 2.4D-01, 4.9D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.017972 9 C s 153 3.063199 7 C pz
325 -2.771455 15 O s 412 -2.780081 18 O s
123 2.689751 6 C py 181 2.615408 8 C py
237 -2.109512 11 H s 247 -2.087561 12 H s
121 1.955055 6 C s 179 1.954665 8 C s
Vector 82 Occ=0.000000D+00 E= 1.027164D-01
MO Center= 8.7D-02, 4.8D-01, -9.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.084232 1 H s 101 -5.080205 5 H s
267 4.614770 13 N s 354 -4.633582 16 N s
83 -4.509740 4 C px 27 -4.404316 2 C pz
180 -4.005955 8 C px 237 -3.688944 11 H s
247 3.698813 12 H s 124 -3.185172 6 C pz
Vector 83 Occ=0.000000D+00 E= 1.114318D-01
MO Center= 6.6D-01, -1.9D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.289932 9 C s 150 -10.703118 7 C s
53 -10.061478 3 C s 153 7.353394 7 C pz
267 5.562987 13 N s 354 5.557051 16 N s
151 -4.515802 7 C px 85 3.876828 4 C pz
27 3.838287 2 C pz 227 -3.844772 10 H s
Vector 84 Occ=0.000000D+00 E= 1.151046D-01
MO Center= 9.9D-02, 9.2D-02, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.430157 9 C s 153 11.422577 7 C pz
150 -10.731539 7 C s 53 -10.126013 3 C s
151 -7.068774 7 C px 27 6.380005 2 C pz
211 5.583024 9 C pz 83 -4.775740 4 C px
85 4.787126 4 C pz 209 -3.526198 9 C px
Vector 85 Occ=0.000000D+00 E= 1.166328D-01
MO Center= 6.1D-01, 4.8D-01, -9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.267020 9 C s 150 -6.119907 7 C s
53 -5.726119 3 C s 441 -3.856438 19 N s
56 3.153650 3 C pz 325 -3.046604 15 O s
412 -3.048169 18 O s 237 -2.999560 11 H s
247 -2.995929 12 H s 55 2.923273 3 C py
Vector 86 Occ=0.000000D+00 E= 1.287932D-01
MO Center= -7.1D-02, 6.3D-03, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.007867 8 C px 124 6.179526 6 C pz
25 -4.644006 2 C px 85 -3.934558 4 C pz
54 3.440819 3 C px 122 3.141425 6 C px
325 -2.517286 15 O s 412 2.519551 18 O s
83 -2.467688 4 C px 237 2.274833 11 H s
Vector 87 Occ=0.000000D+00 E= 1.314958D-01
MO Center= -1.5D-01, -1.9D-02, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.991230 9 C s 150 -7.005057 7 C s
53 -5.876466 3 C s 4 5.171020 1 H s
101 5.145865 5 H s 83 4.194035 4 C px
296 4.108809 14 O s 383 4.097879 17 O s
267 -3.749919 13 N s 227 -3.730031 10 H s
Vector 88 Occ=0.000000D+00 E= 1.347816D-01
MO Center= 7.6D-01, 6.2D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.564636 4 C px 237 -6.078005 11 H s
247 5.980173 12 H s 101 5.780207 5 H s
4 -5.726507 1 H s 27 5.577925 2 C pz
209 -5.268445 9 C px 151 5.220458 7 C px
122 -4.389403 6 C px 153 3.501201 7 C pz
Vector 89 Occ=0.000000D+00 E= 1.350351D-01
MO Center= -4.1D-01, 6.7D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.445296 9 C s 441 -16.073672 19 N s
56 10.882087 3 C pz 150 -10.737459 7 C s
53 -9.486631 3 C s 153 7.452806 7 C pz
54 -6.744430 3 C px 182 6.328653 8 C pz
211 5.787098 9 C pz 122 -5.268064 6 C px
Vector 90 Occ=0.000000D+00 E= 1.404308D-01
MO Center= 1.0D+00, -3.4D-01, -1.6D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.306278 9 C s 56 8.190076 3 C pz
124 8.026514 6 C pz 441 -7.816246 19 N s
227 -7.007722 10 H s 180 -6.528263 8 C px
210 -6.460873 9 C py 247 5.317528 12 H s
237 5.280336 11 H s 54 -4.931756 3 C px
Vector 91 Occ=0.000000D+00 E= 1.448785D-01
MO Center= -3.0D-01, 5.0D-03, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.961566 8 C px 267 -7.704337 13 N s
354 7.733807 16 N s 25 -7.411341 2 C px
122 6.952532 6 C px 124 6.420417 6 C pz
83 -6.237436 4 C px 442 -5.697660 19 N px
151 -5.604179 7 C px 54 5.284905 3 C px
Vector 92 Occ=0.000000D+00 E= 1.510154D-01
MO Center= 1.7D-01, -2.9D-02, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.045165 8 C px 25 -5.562027 2 C px
124 5.538535 6 C pz 122 5.196995 6 C px
83 -4.556534 4 C px 442 -4.260179 19 N px
85 -4.110655 4 C pz 54 4.051262 3 C px
267 -3.953660 13 N s 354 3.936118 16 N s
Vector 93 Occ=0.000000D+00 E= 1.534624D-01
MO Center= 5.0D-01, -2.2D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.333648 9 C s 325 -4.434045 15 O s
412 -4.452139 18 O s 55 -3.090323 3 C py
152 -2.974281 7 C py 441 2.910657 19 N s
356 -2.795322 16 N py 269 -2.768329 13 N py
354 2.611831 16 N s 267 2.562804 13 N s
Vector 94 Occ=0.000000D+00 E= 1.581646D-01
MO Center= -2.8D-01, 4.2D-02, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.043359 9 C s 153 13.876672 7 C pz
150 -12.707980 7 C s 53 -12.536374 3 C s
441 9.658876 19 N s 151 -8.662091 7 C px
85 7.701183 4 C pz 56 -6.943893 3 C pz
25 -5.913908 2 C px 27 5.483254 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.618251D-01
MO Center= 2.3D-01, 1.8D-01, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.259859 15 O s 412 -7.257679 18 O s
296 -6.282941 14 O s 383 6.262936 17 O s
356 -5.833725 16 N py 269 5.675250 13 N py
270 5.470941 13 N pz 181 -5.123162 8 C py
123 5.016955 6 C py 355 4.093530 16 N px
Vector 96 Occ=0.000000D+00 E= 1.654544D-01
MO Center= 4.3D-01, -2.3D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -10.294741 16 N s 267 10.236927 13 N s
124 -7.577758 6 C pz 180 -7.413838 8 C px
325 -4.139165 15 O s 412 4.142691 18 O s
357 3.076814 16 N pz 237 2.820515 11 H s
209 2.801211 9 C px 247 -2.800751 12 H s
Vector 97 Occ=0.000000D+00 E= 1.664947D-01
MO Center= 6.6D-01, 2.8D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 47.601444 9 C s 153 22.547309 7 C pz
150 -21.694912 7 C s 53 -20.395220 3 C s
267 -16.829953 13 N s 354 -16.790210 16 N s
151 -14.000288 7 C px 180 12.498010 8 C px
85 11.078274 4 C pz 121 10.764951 6 C s
Vector 98 Occ=0.000000D+00 E= 1.729980D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 13.685558 7 C py 441 -9.582465 19 N s
123 -9.279574 6 C py 181 -9.244353 8 C py
55 -5.807958 3 C py 26 5.573646 2 C py
84 5.577496 4 C py 210 -5.227308 9 C py
56 4.752082 3 C pz 208 -3.743290 9 C s
Vector 99 Occ=0.000000D+00 E= 1.770666D-01
MO Center= 1.4D-01, -1.3D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.967923 9 C s 150 -21.723149 7 C s
441 17.031176 19 N s 53 -16.734216 3 C s
211 9.953827 9 C pz 153 9.646176 7 C pz
354 7.035086 16 N s 124 6.754529 6 C pz
267 6.475113 13 N s 182 6.431223 8 C pz
Vector 100 Occ=0.000000D+00 E= 1.777133D-01
MO Center= 7.3D-02, -2.8D-01, -4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -12.298968 13 N s 354 12.025790 16 N s
180 11.266123 8 C px 124 9.759784 6 C pz
442 -5.601772 19 N px 122 5.386480 6 C px
470 5.086189 20 O s 499 -4.912005 21 O s
85 -4.588445 4 C pz 25 -4.154687 2 C px
Vector 101 Occ=0.000000D+00 E= 1.863507D-01
MO Center= 6.6D-02, 1.4D-01, -9.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -14.712374 13 N s 354 14.687314 16 N s
180 13.982691 8 C px 122 11.688738 6 C px
124 9.521709 6 C pz 151 -9.308384 7 C px
182 6.348717 8 C pz 442 5.862161 19 N px
153 -5.695945 7 C pz 470 -5.409184 20 O s
Vector 102 Occ=0.000000D+00 E= 1.891879D-01
MO Center= -1.9D-01, -1.8D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.611250 9 C s 150 -18.386533 7 C s
53 -17.498074 3 C s 153 15.943129 7 C pz
441 -12.995390 19 N s 56 10.748055 3 C pz
151 -10.200599 7 C px 211 8.058183 9 C pz
152 -6.788333 7 C py 54 -6.566898 3 C px
Vector 103 Occ=0.000000D+00 E= 1.979248D-01
MO Center= -5.5D-01, 3.0D-02, 9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.276921 9 C s 153 10.724766 7 C pz
441 -10.426486 19 N s 56 9.352037 3 C pz
53 -7.185595 3 C s 151 -6.550489 7 C px
267 6.299918 13 N s 354 6.213915 16 N s
54 -5.774242 3 C px 150 -5.637484 7 C s
Vector 104 Occ=0.000000D+00 E= 2.036442D-01
MO Center= 2.1D-02, -2.4D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 9.555540 7 C py 354 -8.393168 16 N s
267 -8.314237 13 N s 208 8.018898 9 C s
181 -7.934265 8 C py 123 -7.448525 6 C py
441 7.201282 19 N s 56 -7.154791 3 C pz
180 5.843230 8 C px 124 -5.484170 6 C pz
Vector 105 Occ=0.000000D+00 E= 2.138347D-01
MO Center= -2.3D-01, -1.3D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.102291 9 C s 441 -12.434787 19 N s
267 10.423145 13 N s 56 10.033292 3 C pz
354 9.970971 16 N s 150 -9.700116 7 C s
124 9.460773 6 C pz 53 -9.377720 3 C s
180 -8.301325 8 C px 153 7.817529 7 C pz
Vector 106 Occ=0.000000D+00 E= 2.148771D-01
MO Center= 1.9D-01, 6.4D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 16.153686 8 C px 124 14.122692 6 C pz
354 9.678777 16 N s 267 -9.163824 13 N s
122 8.946500 6 C px 85 -8.809124 4 C pz
25 -8.325542 2 C px 151 -6.839515 7 C px
442 -6.060709 19 N px 54 5.956428 3 C px
Vector 107 Occ=0.000000D+00 E= 2.178911D-01
MO Center= 2.2D-01, -6.1D-04, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.449786 8 C px 124 11.227063 6 C pz
122 9.796765 6 C px 151 -9.551082 7 C px
153 -5.950237 7 C pz 27 5.303577 2 C pz
85 -5.234541 4 C pz 355 -5.228577 16 N px
4 -4.283905 1 H s 101 4.294853 5 H s
Vector 108 Occ=0.000000D+00 E= 2.238908D-01
MO Center= 3.2D-01, 1.7D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 58.831871 9 C s 150 -28.170754 7 C s
53 -26.960616 3 C s 153 25.876736 7 C pz
151 -15.638075 7 C px 211 12.823753 9 C pz
56 9.936852 3 C pz 209 -8.193035 9 C px
152 7.834580 7 C py 441 -7.471682 19 N s
Vector 109 Occ=0.000000D+00 E= 2.373552D-01
MO Center= 1.7D-01, 1.2D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.557522 6 C px 354 7.823933 16 N s
267 -7.495524 13 N s 151 -7.357191 7 C px
182 6.617468 8 C pz 180 5.556166 8 C px
270 -5.021541 13 N pz 153 -4.692390 7 C pz
355 -4.276455 16 N px 383 -4.232724 17 O s
Vector 110 Occ=0.000000D+00 E= 2.389342D-01
MO Center= -4.5D-01, -2.0D-02, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.976057 13 N s 354 5.482235 16 N s
441 5.290131 19 N s 83 -4.769897 4 C px
180 -4.095961 8 C px 27 3.929157 2 C pz
25 3.081977 2 C px 124 3.083319 6 C pz
56 -2.579758 3 C pz 325 -2.513902 15 O s
Vector 111 Occ=0.000000D+00 E= 2.426669D-01
MO Center= -1.3D-01, 6.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.436318 9 C s 53 -10.004773 3 C s
150 -9.244183 7 C s 153 8.365857 7 C pz
151 -5.489243 7 C px 211 5.242530 9 C pz
124 4.684299 6 C pz 152 -4.202075 7 C py
56 4.053962 3 C pz 441 3.803203 19 N s
Vector 112 Occ=0.000000D+00 E= 2.451242D-01
MO Center= -1.4D-01, -1.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.847974 13 N s 354 -5.767989 16 N s
151 -4.769558 7 C px 412 3.457166 18 O s
325 -3.391603 15 O s 83 -3.345508 4 C px
356 3.065424 16 N py 4 3.020936 1 H s
123 -2.953256 6 C py 470 2.953962 20 O s
Vector 113 Occ=0.000000D+00 E= 2.484822D-01
MO Center= 3.3D-02, 8.2D-02, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 50.186848 9 C s 150 -28.215088 7 C s
53 -25.448420 3 C s 153 22.668672 7 C pz
151 -14.172943 7 C px 211 9.377536 9 C pz
85 9.217727 4 C pz 25 -8.847289 2 C px
24 -8.196520 2 C s 82 -8.195806 4 C s
Vector 114 Occ=0.000000D+00 E= 2.564121D-01
MO Center= -1.1D-01, -2.0D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.489710 19 N px 470 -4.367131 20 O s
499 4.384223 21 O s 25 4.242294 2 C px
85 3.816353 4 C pz 444 3.418252 19 N pz
54 -3.224494 3 C px 269 2.335679 13 N py
356 -2.233546 16 N py 56 -2.008419 3 C pz
Vector 115 Occ=0.000000D+00 E= 2.618695D-01
MO Center= 9.1D-02, -1.6D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 43.396017 9 C s 150 -22.021403 7 C s
53 -19.785915 3 C s 153 13.594453 7 C pz
56 10.539393 3 C pz 182 9.234628 8 C pz
151 -8.650199 7 C px 124 8.066939 6 C pz
211 7.819488 9 C pz 54 -6.470632 3 C px
Vector 116 Occ=0.000000D+00 E= 2.714083D-01
MO Center= -4.1D-01, -4.2D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -7.103428 16 N s 267 7.044735 13 N s
442 -6.741526 19 N px 85 -4.365391 4 C pz
470 4.277688 20 O s 499 -4.272894 21 O s
444 -4.153800 19 N pz 27 3.963843 2 C pz
25 -2.957210 2 C px 357 -2.926447 16 N pz
Vector 117 Occ=0.000000D+00 E= 2.738419D-01
MO Center= -8.7D-02, -4.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.927580 13 N s 354 6.903166 16 N s
150 -4.222722 7 C s 325 -3.737998 15 O s
412 -3.733656 18 O s 356 -3.554228 16 N py
355 3.516171 16 N px 269 -3.308524 13 N py
270 -3.321278 13 N pz 117 -3.223007 6 C s
Vector 118 Occ=0.000000D+00 E= 2.829389D-01
MO Center= -4.7D-01, 6.2D-03, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 12.568937 7 C px 180 -10.478999 8 C px
25 9.586532 2 C px 83 9.353084 4 C px
122 -8.801427 6 C px 153 7.961296 7 C pz
124 -7.571580 6 C pz 85 6.236763 4 C pz
267 -5.908284 13 N s 354 5.834989 16 N s
Vector 119 Occ=0.000000D+00 E= 2.866822D-01
MO Center= 5.0D-02, -4.4D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.380156 2 C px 83 10.305149 4 C px
442 9.559503 19 N px 54 -8.121820 3 C px
499 7.478224 21 O s 208 -7.115733 9 C s
470 -6.564296 20 O s 444 6.360183 19 N pz
151 6.035828 7 C px 101 5.635764 5 H s
Vector 120 Occ=0.000000D+00 E= 2.867860D-01
MO Center= -1.8D-01, 2.5D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.445229 9 C s 153 16.576119 7 C pz
85 11.806294 4 C pz 27 10.808751 2 C pz
53 -10.494633 3 C s 151 -8.989892 7 C px
150 -8.682812 7 C s 124 -8.236351 6 C pz
121 6.487072 6 C s 179 6.361387 8 C s
Vector 121 Occ=0.000000D+00 E= 2.917010D-01
MO Center= 1.3D-01, -1.4D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 8.047488 2 C px 54 -7.020978 3 C px
85 6.846348 4 C pz 442 6.792176 19 N px
355 -6.090521 16 N px 151 -5.608433 7 C px
270 -5.178254 13 N pz 209 5.132241 9 C px
56 -4.341530 3 C pz 444 4.191851 19 N pz
Vector 122 Occ=0.000000D+00 E= 2.967780D-01
MO Center= 2.0D-01, -2.3D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 5.727755 7 C pz 443 4.039430 19 N py
151 -3.816937 7 C px 150 -3.366733 7 C s
123 3.252249 6 C py 325 -3.233412 15 O s
181 3.197965 8 C py 412 -3.170666 18 O s
146 3.107029 7 C s 208 -3.079336 9 C s
Vector 123 Occ=0.000000D+00 E= 3.042834D-01
MO Center= 1.9D-02, 1.0D-01, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.715003 9 C s 55 -4.722769 3 C py
146 -4.193568 7 C s 443 4.098007 19 N py
354 -3.998372 16 N s 267 -3.970318 13 N s
441 3.686032 19 N s 53 -3.548259 3 C s
153 2.610030 7 C pz 152 2.503626 7 C py
Vector 124 Occ=0.000000D+00 E= 3.074237D-01
MO Center= 1.8D-01, 4.1D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.264036 4 C px 27 5.975268 2 C pz
296 -5.926483 14 O s 383 5.920504 17 O s
123 5.538543 6 C py 181 -5.385850 8 C py
356 -5.300525 16 N py 269 5.131719 13 N py
267 4.768162 13 N s 25 4.742436 2 C px
Vector 125 Occ=0.000000D+00 E= 3.111670D-01
MO Center= 2.4D-01, 1.7D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.778994 9 C s 153 10.598720 7 C pz
53 -10.231507 3 C s 150 -8.817477 7 C s
267 -7.313801 13 N s 354 -7.321987 16 N s
151 -6.650603 7 C px 85 6.585958 4 C pz
121 5.751458 6 C s 179 5.744747 8 C s
Vector 126 Occ=0.000000D+00 E= 3.177028D-01
MO Center= 2.0D-01, 4.6D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 13.327979 8 C px 124 10.052252 6 C pz
122 9.818553 6 C px 151 -7.269194 7 C px
25 -6.068941 2 C px 83 -5.045383 4 C px
54 4.481525 3 C px 85 -4.460660 4 C pz
153 -4.478178 7 C pz 442 -4.451547 19 N px
Vector 127 Occ=0.000000D+00 E= 3.224228D-01
MO Center= -5.2D-01, -3.4D-01, 8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 15.824871 7 C pz 208 13.419164 9 C s
151 -10.048034 7 C px 53 -8.783178 3 C s
56 7.609118 3 C pz 55 7.446977 3 C py
150 -6.326586 7 C s 441 5.228215 19 N s
121 5.146425 6 C s 179 5.158250 8 C s
Vector 128 Occ=0.000000D+00 E= 3.246312D-01
MO Center= 1.1D-01, -2.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.010564 2 C pz 83 6.657340 4 C px
122 -6.241903 6 C px 182 -6.040803 8 C pz
151 5.183064 7 C px 209 -4.767697 9 C px
354 -4.389259 16 N s 267 4.222477 13 N s
356 4.087213 16 N py 269 -3.991100 13 N py
Vector 129 Occ=0.000000D+00 E= 3.276815D-01
MO Center= -2.5D-01, -6.4D-03, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 20.442947 7 C pz 151 -12.769109 7 C px
208 12.282162 9 C s 53 -10.776840 3 C s
85 10.432292 4 C pz 27 9.952617 2 C pz
150 -8.334501 7 C s 124 -8.225665 6 C pz
56 -6.998075 3 C pz 25 -6.641363 2 C px
Vector 130 Occ=0.000000D+00 E= 3.294520D-01
MO Center= 3.4D-01, -3.3D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.762821 9 C s 53 -13.328407 3 C s
150 -12.506990 7 C s 124 11.318089 6 C pz
153 10.614042 7 C pz 180 -9.413147 8 C px
56 8.422306 3 C pz 357 -7.024564 16 N pz
182 6.513678 8 C pz 151 -6.372914 7 C px
Vector 131 Occ=0.000000D+00 E= 3.358363D-01
MO Center= 9.2D-02, -9.3D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.843842 8 C px 124 12.926749 6 C pz
122 7.117462 6 C px 267 -6.745227 13 N s
354 6.708472 16 N s 85 -6.221639 4 C pz
27 5.376483 2 C pz 25 -4.381620 2 C px
54 4.385112 3 C px 442 -4.398589 19 N px
Vector 132 Occ=0.000000D+00 E= 3.426749D-01
MO Center= 7.9D-01, -4.4D-01, -1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 12.748175 7 C pz 210 8.720932 9 C py
151 -8.213334 7 C px 267 -7.461667 13 N s
354 -7.478976 16 N s 227 7.215114 10 H s
152 -6.398730 7 C py 226 6.060547 10 H s
296 5.099438 14 O s 383 5.112896 17 O s
Vector 133 Occ=0.000000D+00 E= 3.463316D-01
MO Center= 5.4D-02, 1.8D-01, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 12.195288 6 C pz 180 11.991330 8 C px
85 -10.971721 4 C pz 25 -9.900893 2 C px
442 -9.415891 19 N px 54 7.502713 3 C px
325 6.450081 15 O s 412 -6.481337 18 O s
470 6.450253 20 O s 499 -6.428953 21 O s
Vector 134 Occ=0.000000D+00 E= 3.509928D-01
MO Center= 8.7D-02, 2.9D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.204922 9 C s 153 22.863842 7 C pz
85 20.640296 4 C pz 150 -20.207211 7 C s
53 -18.305161 3 C s 25 -17.048018 2 C px
180 15.678712 8 C px 124 -15.301600 6 C pz
151 -14.532406 7 C px 27 12.288968 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.635306D-01
MO Center= 5.1D-01, 2.0D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.211750 9 C s 325 -7.576034 15 O s
412 -7.568927 18 O s 55 -7.145877 3 C py
267 7.050164 13 N s 354 7.059144 16 N s
153 6.186161 7 C pz 146 5.636069 7 C s
180 4.594164 8 C px 124 -4.560854 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.676055D-01
MO Center= 1.2D-01, -6.0D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.838370 7 C px 122 -10.054075 6 C px
267 -9.146763 13 N s 354 9.104856 16 N s
182 -8.720762 8 C pz 153 8.572100 7 C pz
442 8.594164 19 N px 270 8.353606 13 N pz
355 7.274184 16 N px 54 -6.378140 3 C px
Vector 137 Occ=0.000000D+00 E= 3.805114D-01
MO Center= 2.8D-02, 6.6D-02, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.487365 2 C pz 83 6.601930 4 C px
151 4.786267 7 C px 442 -4.664715 19 N px
267 -4.291244 13 N s 354 4.260472 16 N s
182 -4.129547 8 C pz 247 -4.106994 12 H s
237 4.008696 11 H s 4 -3.808527 1 H s
Vector 138 Occ=0.000000D+00 E= 3.828124D-01
MO Center= 9.2D-03, 1.2D-01, 1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.841808 9 C s 182 11.906375 8 C pz
56 10.694216 3 C pz 124 10.709630 6 C pz
85 -9.819055 4 C pz 27 -9.149440 2 C pz
441 -8.293977 19 N s 153 -8.089033 7 C pz
122 -8.031363 6 C px 54 -6.666651 3 C px
Vector 139 Occ=0.000000D+00 E= 3.908627D-01
MO Center= -8.5D-01, 5.2D-02, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.547932 9 C s 441 -23.030632 19 N s
153 19.673565 7 C pz 53 -14.473324 3 C s
151 -11.974441 7 C px 150 -11.793066 7 C s
470 9.980965 20 O s 499 9.965293 21 O s
56 8.762517 3 C pz 444 -7.143375 19 N pz
Vector 140 Occ=0.000000D+00 E= 3.957471D-01
MO Center= 6.0D-01, -1.9D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 23.339487 13 N s 354 -23.431887 16 N s
180 -13.929247 8 C px 122 -13.491490 6 C px
296 -12.203131 14 O s 383 12.260285 17 O s
151 11.181293 7 C px 325 -9.385244 15 O s
412 9.360762 18 O s 124 -8.875353 6 C pz
Vector 141 Occ=0.000000D+00 E= 4.041363D-01
MO Center= -5.4D-01, -2.7D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.398905 9 C s 153 18.382860 7 C pz
441 -16.233933 19 N s 53 -12.123186 3 C s
56 11.906817 3 C pz 151 -11.565787 7 C px
267 -11.377716 13 N s 354 -11.296561 16 N s
121 8.514509 6 C s 179 8.508087 8 C s
Vector 142 Occ=0.000000D+00 E= 4.139871D-01
MO Center= 2.2D-01, 1.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 21.915330 13 N s 354 21.846876 16 N s
124 14.641123 6 C pz 180 -13.441498 8 C px
441 -11.048488 19 N s 325 -10.847006 15 O s
412 -10.787324 18 O s 153 -8.114107 7 C pz
357 -6.877729 16 N pz 56 6.520995 3 C pz
Vector 143 Occ=0.000000D+00 E= 4.205773D-01
MO Center= 8.8D-01, 5.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.209389 14 O s 383 8.212445 17 O s
441 8.216224 19 N s 325 -7.990625 15 O s
412 -7.989844 18 O s 146 -6.177218 7 C s
180 -5.434178 8 C px 270 -5.138981 13 N pz
356 -5.061304 16 N py 269 -4.853336 13 N py
Vector 144 Occ=0.000000D+00 E= 4.342730D-01
MO Center= -2.0D-01, 8.6D-02, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 15.475416 16 N s 180 15.264760 8 C px
267 -14.630341 13 N s 124 13.850938 6 C pz
122 7.842056 6 C px 78 -7.249791 4 C s
20 7.166262 2 C s 412 -6.307941 18 O s
325 6.089074 15 O s 151 -5.667774 7 C px
Vector 145 Occ=0.000000D+00 E= 4.368895D-01
MO Center= 2.7D-01, -9.8D-02, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 18.323230 13 N s 354 17.632082 16 N s
56 13.229109 3 C pz 180 -11.429619 8 C px
296 -9.721467 14 O s 383 -9.485371 17 O s
124 9.015009 6 C pz 25 8.569582 2 C px
54 -8.313711 3 C px 146 -8.344684 7 C s
Vector 146 Occ=0.000000D+00 E= 4.493467D-01
MO Center= -4.5D-01, -4.3D-03, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 49.092440 9 C s 53 -23.723970 3 C s
150 -23.586447 7 C s 153 22.697338 7 C pz
56 17.144706 3 C pz 441 -15.707721 19 N s
151 -12.055041 7 C px 78 10.290806 4 C s
54 -10.180342 3 C px 117 -9.503127 6 C s
Vector 147 Occ=0.000000D+00 E= 4.495204D-01
MO Center= 5.6D-01, -3.2D-02, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 11.500436 13 N pz 296 -11.397615 14 O s
151 11.201142 7 C px 383 10.245785 17 O s
180 -9.458965 8 C px 355 9.436715 16 N px
122 -8.130043 6 C px 267 8.170147 13 N s
325 8.152830 15 O s 354 -7.748757 16 N s
Vector 148 Occ=0.000000D+00 E= 4.538739D-01
MO Center= -4.9D-02, 1.7D-01, 8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 54.926971 9 C s 150 -28.954838 7 C s
53 -24.950898 3 C s 153 23.329483 7 C pz
441 22.573481 19 N s 151 -14.817235 7 C px
211 10.226805 9 C pz 470 -7.910392 20 O s
499 -7.724471 21 O s 78 -7.441603 4 C s
Vector 149 Occ=0.000000D+00 E= 4.606389D-01
MO Center= 9.2D-03, 1.5D-01, 8.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.670835 8 C px 267 -13.504717 13 N s
354 13.539133 16 N s 124 12.937092 6 C pz
325 12.835155 15 O s 412 -12.789927 18 O s
122 7.591673 6 C px 499 7.432395 21 O s
470 -7.372536 20 O s 357 -6.761761 16 N pz
Vector 150 Occ=0.000000D+00 E= 4.759634D-01
MO Center= 1.6D-01, -1.5D-01, -2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 44.552861 9 C s 150 -23.237889 7 C s
53 -20.911394 3 C s 153 19.026711 7 C pz
151 -11.881762 7 C px 441 8.359810 19 N s
211 8.301667 9 C pz 204 5.567789 9 C s
85 5.469864 4 C pz 209 -5.139946 9 C px
Vector 151 Occ=0.000000D+00 E= 4.793471D-01
MO Center= 7.9D-01, -3.8D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 36.459186 9 C s 153 18.419537 7 C pz
53 -17.593600 3 C s 150 -16.422320 7 C s
412 12.524384 18 O s 325 12.450450 15 O s
151 -11.417187 7 C px 56 11.166888 3 C pz
441 -10.541600 19 N s 383 -9.270105 17 O s
Vector 152 Occ=0.000000D+00 E= 4.827066D-01
MO Center= -2.7D-01, 8.3D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -8.204702 17 O s 296 8.161636 14 O s
356 4.728625 16 N py 81 -4.672159 4 C pz
175 -4.677024 8 C s 117 4.650106 6 C s
269 -4.566061 13 N py 470 -4.362655 20 O s
499 4.363626 21 O s 21 -4.322242 2 C px
Vector 153 Occ=0.000000D+00 E= 4.924374D-01
MO Center= -5.5D-01, -4.2D-02, 9.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.797703 9 C s 354 -4.742707 16 N s
267 -4.581272 13 N s 53 -4.239546 3 C s
150 -4.111443 7 C s 153 3.555232 7 C pz
55 -3.351919 3 C py 49 3.113550 3 C s
204 2.976136 9 C s 26 2.861628 2 C py
Vector 154 Occ=0.000000D+00 E= 4.950759D-01
MO Center= 5.6D-01, -2.1D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 12.510423 14 O s 383 -12.431599 17 O s
325 -9.855090 15 O s 412 9.860954 18 O s
117 -9.359647 6 C s 175 9.334619 8 C s
180 9.353041 8 C px 356 8.146188 16 N py
269 -7.827875 13 N py 270 -7.836759 13 N pz
Vector 155 Occ=0.000000D+00 E= 5.017530D-01
MO Center= -7.5D-01, -1.8D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -22.748106 20 O s 499 22.758476 21 O s
442 20.969030 19 N px 444 12.980752 19 N pz
25 9.563025 2 C px 85 9.347476 4 C pz
54 -6.884558 3 C px 180 -6.780838 8 C px
124 -5.942180 6 C pz 56 -4.278280 3 C pz
Vector 156 Occ=0.000000D+00 E= 5.102551D-01
MO Center= -1.1D-01, 1.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.834414 9 C s 441 -14.658389 19 N s
53 -10.914037 3 C s 56 10.580001 3 C pz
153 10.585369 7 C pz 49 10.275179 3 C s
150 -9.559771 7 C s 325 -7.115682 15 O s
412 -7.095932 18 O s 267 6.921968 13 N s
Vector 157 Occ=0.000000D+00 E= 5.136561D-01
MO Center= -7.6D-02, -1.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 20.851488 19 N px 470 -20.906587 20 O s
499 20.864872 21 O s 85 13.704890 4 C pz
25 13.372796 2 C px 444 12.910066 19 N pz
325 -10.688769 15 O s 412 10.731207 18 O s
124 -9.939803 6 C pz 180 -9.797834 8 C px
Vector 158 Occ=0.000000D+00 E= 5.256609D-01
MO Center= -1.9D-01, 3.4D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.405156 15 O s 412 -6.327392 18 O s
296 -5.401691 14 O s 383 5.317440 17 O s
356 -5.073860 16 N py 269 4.914329 13 N py
270 4.809354 13 N pz 355 4.058169 16 N px
181 -3.840033 8 C py 123 3.742791 6 C py
Vector 159 Occ=0.000000D+00 E= 5.288212D-01
MO Center= 9.7D-01, -1.0D-02, -1.6D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.107527 9 C s 153 13.837187 7 C pz
53 -10.330445 3 C s 150 -9.763241 7 C s
151 -8.400840 7 C px 412 5.417931 18 O s
325 5.337303 15 O s 383 -4.952565 17 O s
296 -4.888302 14 O s 56 4.631604 3 C pz
Vector 160 Occ=0.000000D+00 E= 5.374430D-01
MO Center= 7.6D-01, 1.8D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 12.098161 13 N s 354 -12.135992 16 N s
180 -10.182132 8 C px 124 -8.433935 6 C pz
122 -6.188385 6 C px 442 4.991067 19 N px
117 4.954390 6 C s 175 -4.946190 8 C s
25 4.670779 2 C px 85 4.536737 4 C pz
Vector 161 Occ=0.000000D+00 E= 5.461444D-01
MO Center= 9.8D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.935930 19 N s 49 -8.347585 3 C s
124 -5.891608 6 C pz 56 -5.811174 3 C pz
267 -5.360222 13 N s 153 5.069507 7 C pz
354 -5.074084 16 N s 204 -4.944332 9 C s
182 -4.715874 8 C pz 27 4.683741 2 C pz
Vector 162 Occ=0.000000D+00 E= 5.677231D-01
MO Center= -2.5D-01, 9.3D-02, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.357454 9 C s 153 14.704606 7 C pz
53 -14.450538 3 C s 150 -14.292176 7 C s
204 9.763112 9 C s 441 9.636420 19 N s
354 9.516493 16 N s 267 9.464427 13 N s
151 -9.177601 7 C px 27 7.462804 2 C pz
Vector 163 Occ=0.000000D+00 E= 5.777531D-01
MO Center= -4.3D-02, -6.9D-02, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.417826 19 N s 117 -8.126937 6 C s
175 -7.698359 8 C s 208 5.316831 9 C s
78 4.571614 4 C s 146 4.577707 7 C s
267 4.160962 13 N s 20 4.137525 2 C s
150 -3.915617 7 C s 176 -3.538770 8 C px
Vector 164 Occ=0.000000D+00 E= 5.785202D-01
MO Center= 5.8D-01, 1.6D-01, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -8.580346 16 N s 267 8.270363 13 N s
151 -6.378916 7 C px 175 6.266016 8 C s
20 -5.954018 2 C s 78 5.654244 4 C s
117 -5.662406 6 C s 25 -5.210652 2 C px
83 -4.056129 4 C px 153 -4.017676 7 C pz
Vector 165 Occ=0.000000D+00 E= 5.934905D-01
MO Center= 8.2D-01, 4.0D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.259940 9 C s 153 14.229737 7 C pz
204 14.277916 9 C s 53 -11.973949 3 C s
150 -10.147669 7 C s 151 -9.041283 7 C px
146 -8.437791 7 C s 121 7.080309 6 C s
179 7.068655 8 C s 85 6.534134 4 C pz
Vector 166 Occ=0.000000D+00 E= 5.961356D-01
MO Center= -5.4D-02, -8.7D-02, 8.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.728692 13 N s 354 -11.677484 16 N s
117 8.611160 6 C s 175 -8.610397 8 C s
442 -4.752263 19 N px 470 4.184459 20 O s
499 -4.177235 21 O s 27 3.892122 2 C pz
20 3.619055 2 C s 78 -3.628784 4 C s
Vector 167 Occ=0.000000D+00 E= 6.183997D-01
MO Center= 2.0D-02, -1.5D-01, -3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.810999 3 C s 146 6.787539 7 C s
153 6.392574 7 C pz 208 6.361038 9 C s
117 -6.327040 6 C s 175 -6.263837 8 C s
152 -5.572636 7 C py 441 -5.520317 19 N s
151 -4.151391 7 C px 150 -3.943879 7 C s
Vector 168 Occ=0.000000D+00 E= 6.204733D-01
MO Center= 3.2D-01, -4.0D-02, -5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 -6.892344 16 N py 383 6.785981 17 O s
296 -6.729228 14 O s 269 6.565667 13 N py
412 -6.301700 18 O s 325 6.150508 15 O s
270 5.363345 13 N pz 83 -4.319916 4 C px
355 4.321475 16 N px 27 -3.467960 2 C pz
Vector 169 Occ=0.000000D+00 E= 6.277510D-01
MO Center= 4.7D-01, 1.4D-02, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -11.882598 19 N s 49 11.586609 3 C s
152 6.226809 7 C py 56 5.443729 3 C pz
208 4.983518 9 C s 210 -4.815491 9 C py
124 4.769796 6 C pz 226 -4.074622 10 H s
123 -4.017073 6 C py 180 -4.025468 8 C px
Vector 170 Occ=0.000000D+00 E= 6.307045D-01
MO Center= 1.8D-01, 1.3D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.195518 4 C px 27 5.494820 2 C pz
20 5.203140 2 C s 78 -5.210799 4 C s
25 5.024919 2 C px 3 -4.111045 1 H s
100 4.105393 5 H s 4 -3.792157 1 H s
101 3.778778 5 H s 54 -3.466197 3 C px
Vector 171 Occ=0.000000D+00 E= 6.436578D-01
MO Center= -5.2D-01, 1.2D-01, 8.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.035144 13 N s 354 -6.878037 16 N s
175 -6.413971 8 C s 83 -6.330529 4 C px
117 6.306683 6 C s 27 -6.160183 2 C pz
180 -5.085841 8 C px 3 4.696094 1 H s
100 -4.666507 5 H s 124 -4.515356 6 C pz
Vector 172 Occ=0.000000D+00 E= 6.463934D-01
MO Center= -1.4D-01, -4.3D-03, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 7.429926 7 C pz 124 -5.227788 6 C pz
354 -5.084693 16 N s 208 -4.914090 9 C s
267 -4.795958 13 N s 151 -4.676486 7 C px
226 4.644617 10 H s 182 -3.903877 8 C pz
180 3.703192 8 C px 117 3.596079 6 C s
Vector 173 Occ=0.000000D+00 E= 6.474383D-01
MO Center= -2.5D-01, -1.8D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.585009 8 C s 117 6.538515 6 C s
83 -5.310363 4 C px 27 -4.914372 2 C pz
267 4.840831 13 N s 354 -4.771101 16 N s
4 3.589794 1 H s 101 -3.577517 5 H s
180 -3.327371 8 C px 20 -3.068679 2 C s
Vector 174 Occ=0.000000D+00 E= 6.537112D-01
MO Center= 7.8D-01, -5.2D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 39.039539 9 C s 204 15.537948 9 C s
150 -15.080947 7 C s 53 -13.249853 3 C s
226 -8.881226 10 H s 146 -8.439804 7 C s
182 7.383720 8 C pz 211 6.469754 9 C pz
124 6.248286 6 C pz 122 -5.103175 6 C px
Vector 175 Occ=0.000000D+00 E= 6.692891D-01
MO Center= 3.1D-01, 6.2D-02, -5.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.797074 9 C s 153 12.615965 7 C pz
53 -9.132758 3 C s 150 -8.726879 7 C s
151 -7.797246 7 C px 49 5.582479 3 C s
146 -4.607734 7 C s 85 4.004017 4 C pz
121 3.329494 6 C s 179 3.331784 8 C s
Vector 176 Occ=0.000000D+00 E= 6.818605D-01
MO Center= 4.5D-01, 1.1D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.677462 3 C s 153 -10.080284 7 C pz
267 9.939755 13 N s 354 9.924632 16 N s
146 9.409844 7 C s 441 -8.563543 19 N s
151 6.194036 7 C px 20 -5.997398 2 C s
78 -5.992730 4 C s 263 -4.647989 13 N s
Vector 177 Occ=0.000000D+00 E= 6.886986D-01
MO Center= 4.8D-01, -9.5D-02, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.748027 9 C s 150 -11.215015 7 C s
53 -10.715047 3 C s 153 10.167018 7 C pz
441 7.948759 19 N s 263 7.080257 13 N s
350 7.109363 16 N s 267 -6.339926 13 N s
354 -6.341637 16 N s 151 -6.193349 7 C px
Vector 178 Occ=0.000000D+00 E= 7.095429D-01
MO Center= -8.5D-02, -2.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.967537 2 C s 78 -11.995911 4 C s
117 7.360533 6 C s 175 -7.313770 8 C s
470 6.591220 20 O s 499 -6.605605 21 O s
25 -6.261856 2 C px 263 -6.125122 13 N s
350 6.122324 16 N s 442 -5.336090 19 N px
Vector 179 Occ=0.000000D+00 E= 7.161435D-01
MO Center= -5.0D-01, -4.0D-02, 8.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.822653 9 C s 150 -12.680367 7 C s
117 -12.477396 6 C s 175 -12.527435 8 C s
49 -12.117256 3 C s 53 -10.468239 3 C s
20 9.244556 2 C s 78 9.170112 4 C s
153 8.038406 7 C pz 146 7.265550 7 C s
Vector 180 Occ=0.000000D+00 E= 7.246296D-01
MO Center= -5.3D-01, 3.7D-02, 9.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.918055 3 C s 204 -9.884086 9 C s
437 -5.888934 19 N s 175 5.669069 8 C s
117 5.372578 6 C s 208 -5.321697 9 C s
441 -5.219016 19 N s 78 -4.795923 4 C s
20 -4.553755 2 C s 150 4.213165 7 C s
Vector 181 Occ=0.000000D+00 E= 7.250087D-01
MO Center= 3.5D-01, 7.9D-02, -6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -7.489527 7 C px 180 7.401379 8 C px
350 7.405157 16 N s 263 -7.202628 13 N s
122 7.118960 6 C px 124 4.980059 6 C pz
153 -4.743000 7 C pz 325 4.141734 15 O s
182 3.902349 8 C pz 25 -3.865427 2 C px
Vector 182 Occ=0.000000D+00 E= 7.420649D-01
MO Center= 2.2D-01, 2.7D-01, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.810129 2 C s 78 -6.722746 4 C s
50 -5.980337 3 C px 151 5.510356 7 C px
122 -4.760518 6 C px 180 -4.260683 8 C px
21 -4.048353 2 C px 81 -3.692305 4 C pz
263 3.705467 13 N s 350 -3.639520 16 N s
Vector 183 Occ=0.000000D+00 E= 7.427904D-01
MO Center= -2.0D-01, -2.3D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.725149 3 C s 78 -7.966871 4 C s
20 -6.870549 2 C s 267 4.632428 13 N s
354 4.399908 16 N s 437 -4.340077 19 N s
204 -4.114812 9 C s 117 2.621729 6 C s
175 2.386446 8 C s 79 -2.138893 4 C px
Vector 184 Occ=0.000000D+00 E= 7.568100D-01
MO Center= -5.2D-02, 1.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.412918 9 C s 204 13.246275 9 C s
150 -7.826714 7 C s 53 -7.406360 3 C s
149 7.030767 7 C pz 437 -6.882732 19 N s
78 -6.017226 4 C s 20 -5.943281 2 C s
56 5.466171 3 C pz 49 5.407339 3 C s
Vector 185 Occ=0.000000D+00 E= 7.772519D-01
MO Center= -1.3D-01, 3.8D-02, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.860187 3 C px 20 -10.610116 2 C s
78 10.556316 4 C s 81 9.378828 4 C pz
21 9.106604 2 C px 118 -8.812580 6 C px
52 7.940973 3 C pz 178 -7.927236 8 C pz
147 -7.458470 7 C px 149 -4.595459 7 C pz
Vector 186 Occ=0.000000D+00 E= 7.897437D-01
MO Center= 3.5D-01, -4.1D-02, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.309224 8 C pz 117 -4.896630 6 C s
175 4.898817 8 C s 20 -4.648835 2 C s
78 4.637911 4 C s 23 4.323581 2 C pz
118 4.312074 6 C px 81 -3.870252 4 C pz
263 -3.649130 13 N s 350 3.654229 16 N s
Vector 187 Occ=0.000000D+00 E= 8.019953D-01
MO Center= 3.5D-01, -1.1D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.919725 7 C s 117 -9.199712 6 C s
175 -9.183295 8 C s 49 -7.642932 3 C s
78 7.379792 4 C s 20 7.328100 2 C s
176 5.428418 8 C px 120 -4.126035 6 C pz
267 4.026346 13 N s 354 4.028514 16 N s
Vector 188 Occ=0.000000D+00 E= 8.200257D-01
MO Center= 2.6D-01, -1.1D-02, -4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.984393 9 C s 208 -6.517493 9 C s
49 -5.233733 3 C s 263 4.739063 13 N s
350 4.727957 16 N s 150 4.284506 7 C s
153 -4.180941 7 C pz 53 3.796585 3 C s
270 -3.659048 13 N pz 437 3.608355 19 N s
Vector 189 Occ=0.000000D+00 E= 8.244302D-01
MO Center= -1.3D+00, 3.0D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.445812 9 C s 153 5.689554 7 C pz
146 5.112934 7 C s 150 -4.822952 7 C s
55 4.719498 3 C py 53 -4.649907 3 C s
204 4.381468 9 C s 443 -3.623288 19 N py
151 -3.511837 7 C px 149 3.393355 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.341225D-01
MO Center= 3.1D-01, -4.1D-02, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 8.452731 6 C pz 20 7.283342 2 C s
78 -7.294587 4 C s 147 -6.669591 7 C px
178 -6.521532 8 C pz 176 6.165877 8 C px
263 -4.934514 13 N s 350 4.940017 16 N s
442 -4.372676 19 N px 149 -4.110541 7 C pz
Vector 191 Occ=0.000000D+00 E= 8.555046D-01
MO Center= 5.2D-01, -2.2D-02, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.665613 4 C s 20 10.434305 2 C s
120 4.527299 6 C pz 178 -3.954987 8 C pz
147 -3.644980 7 C px 263 -3.640961 13 N s
350 3.559061 16 N s 270 -3.533870 13 N pz
383 -3.223989 17 O s 296 3.179452 14 O s
Vector 192 Occ=0.000000D+00 E= 8.564161D-01
MO Center= 5.6D-01, -4.0D-02, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.283052 9 C s 150 -11.789087 7 C s
153 11.493308 7 C pz 53 -10.652947 3 C s
146 10.262868 7 C s 204 8.245573 9 C s
151 -7.179643 7 C px 20 -6.713549 2 C s
78 -6.294964 4 C s 178 6.108537 8 C pz
Vector 193 Occ=0.000000D+00 E= 8.664506D-01
MO Center= 3.3D-01, 6.6D-02, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.453428 13 N s 354 -6.345322 16 N s
263 -5.707663 13 N s 325 -5.656761 15 O s
350 5.669147 16 N s 412 5.625677 18 O s
20 -4.326894 2 C s 78 4.340097 4 C s
118 4.148859 6 C px 176 4.052532 8 C px
Vector 194 Occ=0.000000D+00 E= 8.701250D-01
MO Center= -8.3D-01, 6.6D-02, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -10.269502 19 N s 204 9.731932 9 C s
208 7.361783 9 C s 49 -7.161157 3 C s
25 -5.316647 2 C px 149 5.265177 7 C pz
354 5.245727 16 N s 85 5.215954 4 C pz
267 5.130635 13 N s 175 -4.533893 8 C s
Vector 195 Occ=0.000000D+00 E= 8.951382D-01
MO Center= 4.8D-01, -8.6D-03, -7.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 7.529535 7 C px 178 4.952322 8 C pz
149 4.588641 7 C pz 117 4.382515 6 C s
175 -4.344032 8 C s 354 -3.862498 16 N s
267 3.840249 13 N s 118 3.684708 6 C px
120 -3.435321 6 C pz 20 -2.774202 2 C s
Vector 196 Occ=0.000000D+00 E= 9.035634D-01
MO Center= 1.4D-01, -9.8D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.475256 7 C s 204 -8.175070 9 C s
49 -6.019557 3 C s 208 -4.179120 9 C s
441 -4.069428 19 N s 437 3.909523 19 N s
124 -3.325585 6 C pz 149 -3.298223 7 C pz
178 3.294664 8 C pz 118 -3.092744 6 C px
Vector 197 Occ=0.000000D+00 E= 9.053128D-01
MO Center= 2.0D-01, -1.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.834939 7 C s 208 10.409200 9 C s
117 -8.947776 6 C s 175 -8.896533 8 C s
78 6.665754 4 C s 20 6.630015 2 C s
153 6.313014 7 C pz 53 -5.756383 3 C s
52 5.628718 3 C pz 150 -5.599719 7 C s
Vector 198 Occ=0.000000D+00 E= 9.114324D-01
MO Center= 3.4D-01, -1.4D-01, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -8.330856 8 C s 117 8.259193 6 C s
267 -7.444828 13 N s 354 7.395652 16 N s
118 6.814412 6 C px 147 6.310857 7 C px
178 6.159170 8 C pz 21 -4.221366 2 C px
149 3.918813 7 C pz 79 -3.416816 4 C px
Vector 199 Occ=0.000000D+00 E= 9.337592D-01
MO Center= 3.0D-01, 1.6D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.027128 3 C s 208 -9.637962 9 C s
437 -6.601533 19 N s 117 5.602277 6 C s
175 5.556506 8 C s 150 5.052700 7 C s
53 4.997581 3 C s 153 -4.410299 7 C pz
20 -3.237033 2 C s 78 -3.215860 4 C s
Vector 200 Occ=0.000000D+00 E= 9.440798D-01
MO Center= 6.5D-02, -1.0D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.661073 3 C s 204 6.907743 9 C s
146 -6.786483 7 C s 208 6.194587 9 C s
437 -6.165506 19 N s 149 3.242749 7 C pz
52 3.066682 3 C pz 440 2.649471 19 N pz
124 2.468452 6 C pz 150 -2.461452 7 C s
Vector 201 Occ=0.000000D+00 E= 9.585139D-01
MO Center= -3.3D-01, -3.4D-02, 5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.503173 3 C pz 437 -7.054643 19 N s
175 -6.483198 8 C s 117 -6.424809 6 C s
20 5.532994 2 C s 78 5.536502 4 C s
50 -4.532389 3 C px 124 4.149784 6 C pz
85 -3.953315 4 C pz 153 -3.578172 7 C pz
Vector 202 Occ=0.000000D+00 E= 9.718231D-01
MO Center= -5.0D-01, -1.7D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -3.682250 16 N s 263 3.631550 13 N s
118 -3.212099 6 C px 176 -3.025729 8 C px
25 2.216976 2 C px 147 -2.184224 7 C px
120 -1.877304 6 C pz 178 -1.875297 8 C pz
180 -1.820452 8 C px 85 1.797384 4 C pz
Vector 203 Occ=0.000000D+00 E= 9.813435D-01
MO Center= 1.2D-01, -9.9D-03, -2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -5.589698 8 C s 117 5.555118 6 C s
267 -4.421567 13 N s 354 4.403199 16 N s
81 4.298884 4 C pz 21 3.655116 2 C px
321 -2.880487 15 O s 408 2.876890 18 O s
20 2.647981 2 C s 78 -2.603574 4 C s
Vector 204 Occ=0.000000D+00 E= 1.009690D+00
MO Center= 2.3D-01, 4.2D-02, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 22.318219 7 C s 437 7.940746 19 N s
178 6.957613 8 C pz 118 -6.863637 6 C px
117 -6.823580 6 C s 175 -6.777333 8 C s
49 -6.543348 3 C s 204 -4.491659 9 C s
81 3.709442 4 C pz 149 3.629231 7 C pz
Vector 205 Occ=0.000000D+00 E= 1.016373D+00
MO Center= 3.2D-01, -1.4D-02, -5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.091252 8 C s 117 6.047314 6 C s
180 4.630940 8 C px 147 4.480825 7 C px
124 4.346103 6 C pz 263 -4.203273 13 N s
350 4.139200 16 N s 118 4.070677 6 C px
178 3.901315 8 C pz 85 -3.789297 4 C pz
Vector 206 Occ=0.000000D+00 E= 1.022329D+00
MO Center= 5.4D-01, 4.5D-02, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 4.074532 15 O s 412 -4.045240 18 O s
120 -3.044637 6 C pz 296 2.982914 14 O s
383 -2.879684 17 O s 176 -2.733507 8 C px
50 -2.719613 3 C px 23 2.671316 2 C pz
263 -2.627453 13 N s 81 -2.470568 4 C pz
Vector 207 Occ=0.000000D+00 E= 1.022552D+00
MO Center= -1.7D-02, -2.6D-02, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.043973 9 C s 153 5.944549 7 C pz
441 -5.733024 19 N s 49 -5.379978 3 C s
52 5.350671 3 C pz 150 -4.596804 7 C s
53 -4.497358 3 C s 151 -3.747292 7 C px
350 3.534890 16 N s 50 -3.426072 3 C px
Vector 208 Occ=0.000000D+00 E= 1.044811D+00
MO Center= 1.2D-01, 9.5D-03, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.285864 4 C s 20 13.138395 2 C s
49 -12.742464 3 C s 52 7.787144 3 C pz
79 5.637367 4 C px 50 -4.860272 3 C px
117 -4.726694 6 C s 175 -4.668500 8 C s
23 -4.540923 2 C pz 325 4.187104 15 O s
Vector 209 Occ=0.000000D+00 E= 1.050554D+00
MO Center= -6.9D-01, -4.9D-02, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.137981 4 C s 20 -4.814585 2 C s
120 -2.980606 6 C pz 180 -2.956565 8 C px
147 2.754387 7 C px 178 2.570987 8 C pz
117 -2.485877 6 C s 124 -2.491599 6 C pz
79 2.107834 4 C px 470 -1.915643 20 O s
Vector 210 Occ=0.000000D+00 E= 1.051585D+00
MO Center= -1.0D-02, 1.3D-02, 1.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.014225 2 C s 78 15.356922 4 C s
208 -9.923265 9 C s 52 9.325866 3 C pz
49 -9.105066 3 C s 175 -8.090352 8 C s
117 -7.846553 6 C s 23 -7.077331 2 C pz
79 6.847172 4 C px 437 -6.746815 19 N s
Vector 211 Occ=0.000000D+00 E= 1.065314D+00
MO Center= -8.0D-01, 1.8D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -5.280018 4 C s 20 5.081124 2 C s
118 -3.324974 6 C px 147 -3.293126 7 C px
178 -3.258317 8 C pz 296 2.911607 14 O s
383 -2.900999 17 O s 50 -2.411867 3 C px
149 -2.005252 7 C pz 470 1.948472 20 O s
Vector 212 Occ=0.000000D+00 E= 1.071631D+00
MO Center= -1.4D+00, 8.0D-02, 2.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.449110 9 C s 437 12.350418 19 N s
441 11.369778 19 N s 153 11.201437 7 C pz
470 -8.025199 20 O s 499 -7.981857 21 O s
53 -6.959246 3 C s 151 -6.959231 7 C px
27 6.542225 2 C pz 150 -6.543219 7 C s
Vector 213 Occ=0.000000D+00 E= 1.085666D+00
MO Center= -3.9D-01, -2.7D-02, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.589479 4 C s 20 10.530611 2 C s
117 -8.482252 6 C s 175 -8.399561 8 C s
49 -6.372613 3 C s 208 6.299961 9 C s
153 5.879638 7 C pz 146 5.533572 7 C s
204 5.469733 9 C s 149 5.431855 7 C pz
Vector 214 Occ=0.000000D+00 E= 1.088190D+00
MO Center= -2.2D-01, 4.6D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 13.253644 8 C s 117 13.133907 6 C s
146 -11.791187 7 C s 20 -10.876732 2 C s
78 -10.893845 4 C s 149 -7.031834 7 C pz
176 -5.794543 8 C px 23 5.286921 2 C pz
79 -5.129597 4 C px 120 4.944880 6 C pz
Vector 215 Occ=0.000000D+00 E= 1.092130D+00
MO Center= -2.8D-01, 2.3D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 6.524149 7 C px 117 5.324071 6 C s
175 -4.789188 8 C s 50 -4.682075 3 C px
118 4.235863 6 C px 178 4.179523 8 C pz
267 -3.889174 13 N s 354 3.878925 16 N s
149 3.838299 7 C pz 438 3.805112 19 N px
Vector 216 Occ=0.000000D+00 E= 1.100707D+00
MO Center= -5.0D-02, 2.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.508803 6 C s 175 -7.339761 8 C s
147 5.088384 7 C px 124 -4.925404 6 C pz
180 -4.510390 8 C px 383 4.372358 17 O s
354 -3.870913 16 N s 149 3.738710 7 C pz
499 -3.372937 21 O s 296 -3.186936 14 O s
Vector 217 Occ=0.000000D+00 E= 1.101802D+00
MO Center= 7.1D-01, -5.7D-02, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.245622 13 N s 354 10.572623 16 N s
204 -9.433169 9 C s 180 -7.695962 8 C px
124 7.087682 6 C pz 296 -6.786088 14 O s
49 -6.708464 3 C s 20 6.652655 2 C s
78 6.311386 4 C s 383 -6.088839 17 O s
Vector 218 Occ=0.000000D+00 E= 1.106817D+00
MO Center= 1.1D-01, 3.7D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.068203 2 C s 78 -7.756107 4 C s
120 5.179130 6 C pz 354 5.114271 16 N s
267 -4.876486 13 N s 470 4.693899 20 O s
499 -4.664082 21 O s 176 4.176685 8 C px
180 3.509582 8 C px 178 -3.395646 8 C pz
Vector 219 Occ=0.000000D+00 E= 1.113256D+00
MO Center= 3.2D-01, -3.8D-02, -6.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.612060 7 C s 175 -12.451731 8 C s
176 10.427355 8 C px 49 -9.662998 3 C s
20 9.549814 2 C s 149 7.568728 7 C pz
78 6.863930 4 C s 23 -6.296177 2 C pz
263 -4.612865 13 N s 52 4.247027 3 C pz
Vector 220 Occ=0.000000D+00 E= 1.113431D+00
MO Center= -5.7D-02, -5.0D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.723651 7 C s 49 -15.898685 3 C s
117 -15.916389 6 C s 78 14.396472 4 C s
20 12.736694 2 C s 175 -10.463470 8 C s
79 8.437004 4 C px 120 -8.395937 6 C pz
118 -8.287879 6 C px 147 -7.636422 7 C px
Vector 221 Occ=0.000000D+00 E= 1.126730D+00
MO Center= 1.6D-01, -2.2D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.877890 3 C s 146 -5.220596 7 C s
208 -4.656518 9 C s 21 4.348985 2 C px
81 -4.309813 4 C pz 204 -4.200538 9 C s
441 -2.713074 19 N s 52 -2.684739 3 C pz
267 -2.518790 13 N s 354 -2.505319 16 N s
Vector 222 Occ=0.000000D+00 E= 1.129878D+00
MO Center= 3.1D-01, 1.0D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.173330 9 C s 146 -7.556290 7 C s
117 7.274835 6 C s 175 7.253641 8 C s
53 -6.108677 3 C s 153 6.139207 7 C pz
204 5.378181 9 C s 150 -5.275049 7 C s
151 -3.918705 7 C px 56 3.895715 3 C pz
Vector 223 Occ=0.000000D+00 E= 1.140596D+00
MO Center= -5.4D-01, -1.3D-01, 8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 6.368419 4 C pz 21 5.656969 2 C px
175 -4.974323 8 C s 50 4.904490 3 C px
117 4.879795 6 C s 178 -4.792205 8 C pz
267 -4.247634 13 N s 354 4.251874 16 N s
118 -4.151226 6 C px 296 4.023751 14 O s
Vector 224 Occ=0.000000D+00 E= 1.145785D+00
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.404266 2 C s 78 -10.615165 4 C s
325 7.547291 15 O s 412 -7.414366 18 O s
178 -6.854083 8 C pz 296 -5.332563 14 O s
383 5.318876 17 O s 118 -5.088378 6 C px
147 -5.024515 7 C px 23 -4.974426 2 C pz
Vector 225 Occ=0.000000D+00 E= 1.148009D+00
MO Center= 2.2D-01, 2.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 25.706014 6 C s 175 25.671194 8 C s
146 -22.474224 7 C s 78 -20.787940 4 C s
20 -20.138587 2 C s 49 15.329167 3 C s
149 -13.575194 7 C pz 176 -13.355306 8 C px
120 12.194953 6 C pz 79 -10.542577 4 C px
Vector 226 Occ=0.000000D+00 E= 1.152373D+00
MO Center= 4.6D-01, 3.2D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.584149 8 C px 267 -3.549886 13 N s
354 3.549413 16 N s 117 2.904062 6 C s
124 2.781499 6 C pz 175 -2.677961 8 C s
499 -2.533967 21 O s 122 2.488481 6 C px
470 2.485833 20 O s 379 -2.424194 17 O s
Vector 227 Occ=0.000000D+00 E= 1.161299D+00
MO Center= 1.5D-01, -1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.226230 8 C s 117 -9.165386 6 C s
20 8.728020 2 C s 208 -8.422734 9 C s
78 7.996353 4 C s 441 -6.362113 19 N s
437 -5.956737 19 N s 23 -5.018569 2 C pz
52 4.953578 3 C pz 150 4.510185 7 C s
Vector 228 Occ=0.000000D+00 E= 1.165083D+00
MO Center= 2.9D-01, -8.1D-02, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.898382 4 C s 20 7.564743 2 C s
470 -7.575374 20 O s 499 7.395778 21 O s
383 6.330203 17 O s 296 -6.105308 14 O s
50 -5.907502 3 C px 355 5.299182 16 N px
442 4.964462 19 N px 270 4.891656 13 N pz
Vector 229 Occ=0.000000D+00 E= 1.169832D+00
MO Center= 5.2D-01, -7.9D-03, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 21.482637 2 C s 78 21.488870 4 C s
49 -21.287686 3 C s 146 21.176309 7 C s
175 -13.816290 8 C s 117 -13.715457 6 C s
79 9.764695 4 C px 149 9.648971 7 C pz
354 -9.574891 16 N s 267 -9.458540 13 N s
Vector 230 Occ=0.000000D+00 E= 1.180460D+00
MO Center= 5.2D-01, -5.6D-03, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 32.629689 9 C s 150 -15.539528 7 C s
153 15.481836 7 C pz 53 -15.319087 3 C s
49 12.354253 3 C s 78 -11.781661 4 C s
20 -11.183158 2 C s 151 -10.017266 7 C px
412 -7.844100 18 O s 325 -7.626686 15 O s
Vector 231 Occ=0.000000D+00 E= 1.181383D+00
MO Center= 3.2D-01, 3.4D-02, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -10.701732 13 N s 20 10.455768 2 C s
354 10.439575 16 N s 117 -9.874022 6 C s
175 9.678136 8 C s 78 -9.376058 4 C s
499 7.849391 21 O s 470 -7.665223 20 O s
383 -7.371575 17 O s 296 6.975342 14 O s
Vector 232 Occ=0.000000D+00 E= 1.185277D+00
MO Center= 7.0D-01, -4.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.515760 13 N s 354 -11.406703 16 N s
325 -10.019288 15 O s 117 9.765596 6 C s
175 -9.803238 8 C s 412 9.711405 18 O s
78 -7.811592 4 C s 20 7.523256 2 C s
180 -6.678673 8 C px 124 -5.776975 6 C pz
Vector 233 Occ=0.000000D+00 E= 1.191261D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.798341 9 C s 441 -15.621272 19 N s
20 14.055155 2 C s 78 14.101243 4 C s
117 -13.482751 6 C s 175 -13.324178 8 C s
153 11.655006 7 C pz 56 9.742194 3 C pz
146 9.703479 7 C s 53 -9.611694 3 C s
Vector 234 Occ=0.000000D+00 E= 1.197017D+00
MO Center= 6.6D-01, -2.7D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.969119 9 C s 153 9.220161 7 C pz
53 -8.532386 3 C s 204 8.125369 9 C s
150 -7.465186 7 C s 49 6.588539 3 C s
146 -6.395839 7 C s 151 -5.747084 7 C px
383 3.907023 17 O s 296 3.832514 14 O s
Vector 235 Occ=0.000000D+00 E= 1.208967D+00
MO Center= 5.3D-01, -5.2D-02, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.909700 7 C s 325 9.755211 15 O s
412 9.716975 18 O s 270 5.518768 13 N pz
175 -5.239223 8 C s 117 -5.150116 6 C s
355 -4.775182 16 N px 296 -4.725269 14 O s
383 -4.716689 17 O s 356 4.272820 16 N py
Vector 236 Occ=0.000000D+00 E= 1.214284D+00
MO Center= -3.5D-01, 6.6D-02, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.660023 14 O s 383 -7.664988 17 O s
325 -6.031448 15 O s 412 6.027864 18 O s
178 5.580830 8 C pz 81 -5.367573 4 C pz
118 4.811826 6 C px 21 -4.679102 2 C px
356 4.280148 16 N py 147 4.123736 7 C px
Vector 237 Occ=0.000000D+00 E= 1.224500D+00
MO Center= 2.4D-01, -6.2D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 14.424511 13 N s 354 -14.366468 16 N s
175 11.661603 8 C s 117 -11.591768 6 C s
180 -8.784119 8 C px 325 -8.610165 15 O s
412 8.626730 18 O s 147 -8.072895 7 C px
20 -7.984705 2 C s 78 7.928260 4 C s
Vector 238 Occ=0.000000D+00 E= 1.229690D+00
MO Center= -1.2D-01, 1.1D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.223554 13 N s 354 -11.124705 16 N s
175 -10.440121 8 C s 180 -10.290337 8 C px
117 9.531817 6 C s 470 -9.381018 20 O s
50 -8.531812 3 C px 499 8.495893 21 O s
124 -8.379490 6 C pz 147 8.116802 7 C px
Vector 239 Occ=0.000000D+00 E= 1.231866D+00
MO Center= -2.9D-03, 2.1D-02, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -13.070375 19 N s 49 12.922260 3 C s
354 -8.452746 16 N s 153 8.313804 7 C pz
208 7.859353 9 C s 267 -7.192575 13 N s
117 6.980863 6 C s 412 6.480683 18 O s
325 6.381670 15 O s 175 5.829734 8 C s
Vector 240 Occ=0.000000D+00 E= 1.234148D+00
MO Center= 4.8D-01, 6.8D-02, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 13.836039 13 N s 354 13.287073 16 N s
441 -12.440169 19 N s 208 -8.905525 9 C s
146 -8.192451 7 C s 204 6.438091 9 C s
150 5.985796 7 C s 325 -5.776112 15 O s
412 -5.736484 18 O s 292 5.551784 14 O s
Vector 241 Occ=0.000000D+00 E= 1.254089D+00
MO Center= -6.0D-02, -1.3D-01, 7.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.391877 9 C s 117 -10.702016 6 C s
175 -10.547723 8 C s 204 9.270475 9 C s
153 8.544070 7 C pz 53 -8.051846 3 C s
150 -7.891720 7 C s 20 7.240441 2 C s
78 7.205977 4 C s 149 6.688242 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.269459D+00
MO Center= 2.3D-02, 1.5D-01, -7.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.835961 9 C s 441 13.336934 19 N s
153 11.375011 7 C pz 150 -10.848214 7 C s
53 -9.438989 3 C s 296 -9.056614 14 O s
383 -8.894877 17 O s 325 8.545109 15 O s
412 8.408117 18 O s 151 -6.965517 7 C px
Vector 243 Occ=0.000000D+00 E= 1.277312D+00
MO Center= 2.8D-01, -8.4D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -11.529364 17 O s 296 11.429750 14 O s
470 -9.880466 20 O s 499 9.805733 21 O s
412 9.134288 18 O s 325 -9.006424 15 O s
270 -8.880999 13 N pz 442 8.921939 19 N px
355 -7.254739 16 N px 20 7.099046 2 C s
Vector 244 Occ=0.000000D+00 E= 1.287978D+00
MO Center= -1.3D-01, -2.9D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 9.689463 7 C px 442 7.558261 19 N px
178 7.406986 8 C pz 499 6.634257 21 O s
470 -6.579252 20 O s 118 6.082006 6 C px
149 6.094086 7 C pz 50 -5.991065 3 C px
180 -5.813292 8 C px 124 -5.097984 6 C pz
Vector 245 Occ=0.000000D+00 E= 1.295067D+00
MO Center= 3.9D-01, -2.1D-03, -6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.879284 3 C s 146 -16.083770 7 C s
208 15.585657 9 C s 20 -13.409506 2 C s
78 -13.366630 4 C s 149 -10.928981 7 C pz
176 -9.238795 8 C px 53 -7.376577 3 C s
79 -7.292383 4 C px 120 7.124560 6 C pz
Vector 246 Occ=0.000000D+00 E= 1.296125D+00
MO Center= 4.0D-01, -2.0D-03, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 23.380915 6 C s 175 23.317454 8 C s
20 -20.486416 2 C s 78 -20.490168 4 C s
208 -15.406865 9 C s 23 10.920338 2 C pz
146 -10.750529 7 C s 120 9.847134 6 C pz
441 9.395835 19 N s 79 -8.651200 4 C px
Vector 247 Occ=0.000000D+00 E= 1.309717D+00
MO Center= -6.6D-01, -4.4D-02, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.784359 9 C s 441 -13.996824 19 N s
117 -13.274581 6 C s 175 -13.299591 8 C s
56 8.638467 3 C pz 153 8.192866 7 C pz
53 -8.127695 3 C s 20 7.399435 2 C s
78 7.295631 4 C s 149 6.889893 7 C pz
Vector 248 Occ=0.000000D+00 E= 1.320559D+00
MO Center= -6.6D-01, -3.6D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.016841 20 O s 499 -15.046784 21 O s
442 -12.031842 19 N px 78 -9.764198 4 C s
20 9.615912 2 C s 466 -8.783255 20 O s
495 8.804084 21 O s 296 8.356042 14 O s
117 8.284485 6 C s 383 -8.306312 17 O s
Vector 249 Occ=0.000000D+00 E= 1.326269D+00
MO Center= -1.7D-01, 9.4D-02, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -11.104514 8 C s 117 10.979167 6 C s
442 4.995242 19 N px 147 4.754428 7 C px
118 4.334878 6 C px 50 -4.047971 3 C px
178 4.008549 8 C pz 180 -3.983461 8 C px
21 -3.932983 2 C px 20 3.782412 2 C s
Vector 250 Occ=0.000000D+00 E= 1.335671D+00
MO Center= -7.4D-01, 2.4D-02, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 14.283286 3 C px 470 -11.593933 20 O s
499 11.589469 21 O s 81 10.596315 4 C pz
442 9.977471 19 N px 21 9.735530 2 C px
52 8.844367 3 C pz 466 8.624226 20 O s
495 -8.621168 21 O s 20 -7.424348 2 C s
Vector 251 Occ=0.000000D+00 E= 1.350743D+00
MO Center= 3.8D-01, -6.8D-02, -6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.162090 7 C px 175 -5.111813 8 C s
117 5.072703 6 C s 325 3.784857 15 O s
412 -3.772494 18 O s 178 3.540056 8 C pz
120 -3.421072 6 C pz 149 3.217704 7 C pz
50 2.694221 3 C px 470 2.445357 20 O s
Vector 252 Occ=0.000000D+00 E= 1.353345D+00
MO Center= -4.3D-02, 1.2D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.569592 9 C s 146 10.382839 7 C s
49 -7.941650 3 C s 150 -6.460721 7 C s
437 5.707346 19 N s 53 -5.322951 3 C s
204 4.787690 9 C s 153 4.597270 7 C pz
354 -4.486313 16 N s 267 -3.823649 13 N s
Vector 253 Occ=0.000000D+00 E= 1.354111D+00
MO Center= 2.2D-01, 3.4D-02, -4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.361692 4 C s 20 7.151136 2 C s
178 -6.641913 8 C pz 118 -6.453181 6 C px
147 -5.946156 7 C px 267 -5.012010 13 N s
354 4.477923 16 N s 180 4.082622 8 C px
81 3.801538 4 C pz 325 3.770863 15 O s
Vector 254 Occ=0.000000D+00 E= 1.382956D+00
MO Center= 3.1D-01, 2.3D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.274822 3 C s 146 13.742100 7 C s
20 -10.577625 2 C s 78 -10.613921 4 C s
441 -7.763332 19 N s 45 -5.667628 3 C s
52 -4.818294 3 C pz 21 4.734857 2 C px
79 -4.642465 4 C px 66 -4.466792 3 C dyy
Vector 255 Occ=0.000000D+00 E= 1.387583D+00
MO Center= 4.4D-01, -1.8D-02, -7.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.796316 6 C s 175 -6.727658 8 C s
383 5.148586 17 O s 296 -5.092996 14 O s
83 -4.985889 4 C px 499 -4.544500 21 O s
470 4.476631 20 O s 25 -4.395440 2 C px
178 -4.245014 8 C pz 412 -4.197588 18 O s
Vector 256 Occ=0.000000D+00 E= 1.408874D+00
MO Center= -7.6D-02, -8.5D-02, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.092156 9 C s 49 -9.838233 3 C s
153 9.647251 7 C pz 53 -8.802524 3 C s
150 -8.371312 7 C s 204 7.830987 9 C s
78 6.356699 4 C s 20 6.270217 2 C s
151 -6.004478 7 C px 267 -3.307762 13 N s
Vector 257 Occ=0.000000D+00 E= 1.416842D+00
MO Center= -3.3D-02, -5.9D-02, 9.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -12.779379 8 C pz 78 -12.648360 4 C s
20 12.468736 2 C s 147 -11.952728 7 C px
118 -11.796501 6 C px 149 -7.676502 7 C pz
120 5.213846 6 C pz 81 4.370973 4 C pz
117 4.339943 6 C s 23 -3.903765 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.418003D+00
MO Center= 3.2D-01, -1.3D-01, -4.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.774276 8 C s 117 8.565070 6 C s
149 -6.650619 7 C pz 20 -5.032048 2 C s
120 4.720918 6 C pz 147 4.618513 7 C px
23 4.387790 2 C pz 78 -4.382750 4 C s
176 -4.249919 8 C px 79 -3.801800 4 C px
Vector 259 Occ=0.000000D+00 E= 1.430480D+00
MO Center= 7.4D-01, 1.3D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 24.781682 7 C s 117 -11.091710 6 C s
175 -11.109968 8 C s 208 9.783033 9 C s
178 8.907869 8 C pz 118 -8.730540 6 C px
150 -5.783765 7 C s 153 5.157077 7 C pz
78 -4.839172 4 C s 437 4.851808 19 N s
Vector 260 Occ=0.000000D+00 E= 1.458399D+00
MO Center= -1.4D-02, -3.6D-02, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.627276 2 C s 78 -24.494015 4 C s
175 -12.949509 8 C s 117 12.837123 6 C s
50 -10.029818 3 C px 176 8.672325 8 C px
120 8.312468 6 C pz 263 -8.132951 13 N s
350 8.140307 16 N s 21 -6.496478 2 C px
Vector 261 Occ=0.000000D+00 E= 1.465109D+00
MO Center= 2.4D-01, -1.7D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.970685 3 C s 78 -13.717081 4 C s
20 -13.621382 2 C s 117 12.879883 6 C s
175 12.809254 8 C s 146 -10.873181 7 C s
204 6.835587 9 C s 79 -3.625864 4 C px
441 -3.623289 19 N s 23 3.470156 2 C pz
Vector 262 Occ=0.000000D+00 E= 1.474319D+00
MO Center= 2.8D-01, -8.0D-02, -4.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.266259 7 C s 49 -12.278353 3 C s
117 -11.474157 6 C s 175 -11.491828 8 C s
350 4.615193 16 N s 263 4.575871 13 N s
21 -3.663533 2 C px 437 3.544609 19 N s
79 3.492078 4 C px 118 -3.342476 6 C px
Vector 263 Occ=0.000000D+00 E= 1.478409D+00
MO Center= 8.5D-01, 2.0D-02, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.314380 8 C s 117 6.059743 6 C s
50 4.992032 3 C px 81 4.522979 4 C pz
21 3.849199 2 C px 52 3.261451 3 C pz
325 -3.056113 15 O s 412 2.995687 18 O s
23 -2.654203 2 C pz 219 2.298148 9 C dxy
Vector 264 Occ=0.000000D+00 E= 1.479703D+00
MO Center= 3.5D-01, 4.3D-02, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -23.055818 3 C s 20 22.729031 2 C s
78 22.794304 4 C s 117 -10.931295 6 C s
175 -10.700287 8 C s 153 7.085427 7 C pz
52 6.857589 3 C pz 441 5.930743 19 N s
178 -5.821787 8 C pz 23 -5.733155 2 C pz
Vector 265 Occ=0.000000D+00 E= 1.483084D+00
MO Center= -1.2D+00, 7.9D-03, 2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.942864 7 C px 178 5.835876 8 C pz
118 4.532801 6 C px 149 3.861897 7 C pz
120 -3.090747 6 C pz 81 -2.428166 4 C pz
175 -2.417930 8 C s 20 -2.224776 2 C s
21 -2.089693 2 C px 117 1.925575 6 C s
Vector 266 Occ=0.000000D+00 E= 1.491335D+00
MO Center= -3.2D-02, 4.1D-02, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.598512 7 C px 117 5.205948 6 C s
178 5.005492 8 C pz 175 -4.579930 8 C s
118 4.374599 6 C px 149 3.244318 7 C pz
50 -2.657106 3 C px 120 -2.599606 6 C pz
81 -2.492835 4 C pz 21 -2.163754 2 C px
Vector 267 Occ=0.000000D+00 E= 1.499713D+00
MO Center= 6.4D-01, 3.4D-01, -1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 21.558964 6 C s 175 21.659921 8 C s
146 -20.695412 7 C s 20 -16.388547 2 C s
78 -16.375761 4 C s 49 12.588565 3 C s
149 -9.739238 7 C pz 176 -7.115836 8 C px
204 6.982040 9 C s 52 -6.780946 3 C pz
Vector 268 Occ=0.000000D+00 E= 1.525275D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 11.704819 9 C s 208 10.106487 9 C s
20 -5.439052 2 C s 78 -5.426304 4 C s
117 5.324507 6 C s 175 5.302955 8 C s
150 -4.163543 7 C s 81 3.901851 4 C pz
200 -3.836425 9 C s 178 3.642165 8 C pz
Vector 269 Occ=0.000000D+00 E= 1.534010D+00
MO Center= 5.8D-01, 3.4D-02, -9.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.011180 7 C s 117 -6.948517 6 C s
175 -6.974394 8 C s 149 5.041039 7 C pz
20 3.855757 2 C s 78 3.845552 4 C s
118 -3.481147 6 C px 200 3.441238 9 C s
176 3.277825 8 C px 147 -3.174001 7 C px
Vector 270 Occ=0.000000D+00 E= 1.546537D+00
MO Center= 3.4D-01, 1.2D-01, -5.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.760218 8 C pz 147 9.458180 7 C px
81 -8.759202 4 C pz 118 8.179516 6 C px
120 -7.642122 6 C pz 50 -7.075814 3 C px
21 -6.808729 2 C px 23 5.828991 2 C pz
149 5.832329 7 C pz 350 -4.366512 16 N s
Vector 271 Occ=0.000000D+00 E= 1.547153D+00
MO Center= -1.4D-01, -4.6D-02, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 12.349606 9 C s 208 10.894598 9 C s
49 -6.597804 3 C s 437 5.764693 19 N s
146 -5.456444 7 C s 53 -5.312691 3 C s
150 -5.338305 7 C s 441 4.938144 19 N s
153 4.281382 7 C pz 200 -3.952402 9 C s
Vector 272 Occ=0.000000D+00 E= 1.577109D+00
MO Center= 6.3D-01, -5.1D-02, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.800689 8 C pz 118 5.652141 6 C px
263 -5.498364 13 N s 350 5.494401 16 N s
147 4.818709 7 C px 21 -4.407214 2 C px
81 -4.380484 4 C pz 20 -4.333568 2 C s
78 4.315654 4 C s 267 3.269075 13 N s
Vector 273 Occ=0.000000D+00 E= 1.578793D+00
MO Center= -4.5D-01, 6.6D-02, 7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 7.182965 2 C px 118 -6.615471 6 C px
81 6.396774 4 C pz 50 6.297764 3 C px
178 -6.085720 8 C pz 147 -4.813458 7 C px
83 4.611573 4 C px 52 3.894080 3 C pz
3 -3.713137 1 H s 100 3.721289 5 H s
Vector 274 Occ=0.000000D+00 E= 1.597242D+00
MO Center= 7.3D-01, 9.9D-02, -1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.920815 7 C pz 204 7.674591 9 C s
146 7.039916 7 C s 118 -5.506312 6 C px
117 -5.442317 6 C s 175 -5.447913 8 C s
263 -4.948651 13 N s 350 -4.961830 16 N s
147 -4.915171 7 C px 176 4.936846 8 C px
Vector 275 Occ=0.000000D+00 E= 1.606445D+00
MO Center= 2.5D-01, -9.7D-02, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.953631 3 C px 81 11.795183 4 C pz
21 10.081222 2 C px 178 -9.582171 8 C pz
147 -8.059329 7 C px 118 -7.673016 6 C px
52 7.406548 3 C pz 23 -6.265708 2 C pz
120 5.990623 6 C pz 149 -4.985153 7 C pz
Vector 276 Occ=0.000000D+00 E= 1.616588D+00
MO Center= 8.8D-01, -1.3D-01, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.923981 9 C s 204 14.432764 9 C s
150 -9.738188 7 C s 53 -7.892801 3 C s
146 -5.837255 7 C s 117 -5.687140 6 C s
175 -5.677927 8 C s 226 -5.085332 10 H s
182 4.769982 8 C pz 267 4.535552 13 N s
Vector 277 Occ=0.000000D+00 E= 1.633737D+00
MO Center= 1.8D-02, -3.7D-02, -2.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -4.779739 6 C pz 176 -4.634316 8 C px
117 4.539714 6 C s 175 -4.534420 8 C s
20 -4.081761 2 C s 78 4.086095 4 C s
263 3.863832 13 N s 350 -3.835508 16 N s
264 -2.792639 13 N px 147 2.590108 7 C px
Vector 278 Occ=0.000000D+00 E= 1.643572D+00
MO Center= -3.8D-01, -9.9D-02, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.066434 6 C s 175 13.097431 8 C s
146 -12.714562 7 C s 20 -7.794271 2 C s
78 -7.779191 4 C s 149 -7.165184 7 C pz
437 -6.269139 19 N s 176 -6.026421 8 C px
120 5.258463 6 C pz 49 5.060909 3 C s
Vector 279 Occ=0.000000D+00 E= 1.658961D+00
MO Center= -2.0D-01, 1.7D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.139088 7 C s 149 10.043250 7 C pz
176 9.075534 8 C px 117 -8.564122 6 C s
175 -8.552915 8 C s 120 -6.893782 6 C pz
118 -6.613714 6 C px 208 -6.408357 9 C s
147 -6.192011 7 C px 200 6.058129 9 C s
Vector 280 Occ=0.000000D+00 E= 1.681268D+00
MO Center= -2.9D-01, -3.4D-02, 4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 11.668491 7 C s 175 -6.446945 8 C s
117 -6.396598 6 C s 49 -5.711093 3 C s
200 4.501526 9 C s 149 4.344704 7 C pz
20 4.243412 2 C s 78 4.207033 4 C s
204 -3.620499 9 C s 176 3.216626 8 C px
Vector 281 Occ=0.000000D+00 E= 1.744311D+00
MO Center= -1.0D-01, 7.4D-02, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.264261 7 C s 117 -11.228932 6 C s
175 -11.052754 8 C s 49 -10.989904 3 C s
78 7.010453 4 C s 20 6.871394 2 C s
149 4.707026 7 C pz 208 4.183044 9 C s
437 3.818830 19 N s 176 3.221133 8 C px
Vector 282 Occ=0.000000D+00 E= 1.746077D+00
MO Center= 1.9D-01, 2.9D-02, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.810218 8 C px 263 -5.598828 13 N s
350 5.589255 16 N s 20 4.833987 2 C s
120 4.839977 6 C pz 78 -4.736729 4 C s
118 3.295057 6 C px 175 -2.732968 8 C s
267 -2.617284 13 N s 354 2.597037 16 N s
Vector 283 Occ=0.000000D+00 E= 1.752654D+00
MO Center= 5.6D-01, 1.8D-02, -9.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 9.109686 8 C pz 147 8.455519 7 C px
118 7.822132 6 C px 50 -7.177430 3 C px
81 -7.042403 4 C pz 21 -6.438147 2 C px
149 5.323407 7 C pz 120 -4.586568 6 C pz
52 -4.457635 3 C pz 175 -3.064632 8 C s
Vector 284 Occ=0.000000D+00 E= 1.766178D+00
MO Center= 6.6D-01, -1.4D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -6.792143 9 C s 49 6.754487 3 C s
78 -6.123586 4 C s 20 -6.089049 2 C s
146 -5.633706 7 C s 176 -4.134426 8 C px
120 4.008686 6 C pz 117 3.972884 6 C s
175 3.891857 8 C s 351 3.131687 16 N px
Vector 285 Occ=0.000000D+00 E= 1.769036D+00
MO Center= 4.8D-01, -9.0D-03, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -8.723666 8 C pz 50 8.676068 3 C px
147 -8.709499 7 C px 81 8.224840 4 C pz
21 7.818587 2 C px 118 -7.608504 6 C px
149 -5.490467 7 C pz 52 5.367274 3 C pz
120 4.360069 6 C pz 175 3.575730 8 C s
Vector 286 Occ=0.000000D+00 E= 1.793680D+00
MO Center= -4.9D-01, 3.1D-02, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.387463 7 C s 176 7.588805 8 C px
117 -7.333992 6 C s 175 -7.314689 8 C s
437 7.168075 19 N s 149 6.453748 7 C pz
52 -6.199671 3 C pz 120 -6.216296 6 C pz
440 -5.818329 19 N pz 208 -5.751198 9 C s
Vector 287 Occ=0.000000D+00 E= 1.810680D+00
MO Center= 3.0D-01, 4.2D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.874170 7 C s 208 6.828582 9 C s
204 6.184165 9 C s 149 5.616620 7 C pz
118 -5.097042 6 C px 176 4.523100 8 C px
117 -3.574676 6 C s 175 -3.584663 8 C s
178 3.538623 8 C pz 147 -3.481159 7 C px
Vector 288 Occ=0.000000D+00 E= 1.830834D+00
MO Center= 3.5D-02, -3.6D-02, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.199344 13 N s 350 -7.173148 16 N s
176 -5.741740 8 C px 120 -5.385972 6 C pz
264 -5.336502 13 N px 267 -4.914405 13 N s
354 4.888607 16 N s 353 -4.302362 16 N pz
20 -3.941231 2 C s 78 3.940672 4 C s
Vector 289 Occ=0.000000D+00 E= 1.851034D+00
MO Center= -1.1D+00, 3.7D-02, 1.8D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.247949 2 C s 78 -10.256933 4 C s
50 -10.060140 3 C px 438 7.543926 19 N px
52 -6.225948 3 C pz 466 -5.547708 20 O s
495 5.542920 21 O s 263 5.296197 13 N s
350 -5.291133 16 N s 440 4.669077 19 N pz
Vector 290 Occ=0.000000D+00 E= 1.857619D+00
MO Center= -4.8D-01, -1.2D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.825154 19 N s 350 7.112337 16 N s
263 6.748006 13 N s 354 -4.901213 16 N s
146 -4.852471 7 C s 175 4.764166 8 C s
267 -4.726700 13 N s 117 4.692264 6 C s
204 4.402726 9 C s 441 -2.883315 19 N s
Vector 291 Occ=0.000000D+00 E= 1.866594D+00
MO Center= 3.4D-01, -1.1D-02, -4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 9.092726 13 N s 350 -8.784115 16 N s
50 3.862837 3 C px 81 3.701033 4 C pz
267 -3.630395 13 N s 354 3.429478 16 N s
21 3.278766 2 C px 52 2.437207 3 C pz
259 -2.244393 13 N s 346 2.182065 16 N s
Vector 292 Occ=0.000000D+00 E= 1.896292D+00
MO Center= -4.5D-01, 4.8D-02, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 19.950126 19 N s 146 12.992937 7 C s
263 -9.821909 13 N s 350 -9.864962 16 N s
208 -9.431007 9 C s 52 -7.994640 3 C pz
118 -6.670162 6 C px 440 -5.256693 19 N pz
176 5.084080 8 C px 441 -5.054945 19 N s
Vector 293 Occ=0.000000D+00 E= 1.920463D+00
MO Center= -4.3D-01, -9.5D-03, 7.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.493373 2 C s 78 -8.487505 4 C s
120 5.339468 6 C pz 50 -4.509343 3 C px
176 3.979697 8 C px 178 -3.981020 8 C pz
263 -3.429290 13 N s 350 3.419116 16 N s
94 2.839374 4 C dxz 52 -2.789066 3 C pz
Vector 294 Occ=0.000000D+00 E= 1.970583D+00
MO Center= -2.5D-01, -5.6D-02, 4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.359918 2 C s 78 10.361971 4 C s
117 -10.156656 6 C s 175 -10.160675 8 C s
49 -9.706607 3 C s 146 8.164551 7 C s
208 -6.214300 9 C s 149 6.083566 7 C pz
437 5.902596 19 N s 79 5.261362 4 C px
Vector 295 Occ=0.000000D+00 E= 1.995882D+00
MO Center= 1.1D-02, -2.9D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.551371 2 C s 78 -6.497548 4 C s
50 -4.230984 3 C px 118 -3.789774 6 C px
178 -3.752164 8 C pz 350 -3.290883 16 N s
263 3.184945 13 N s 34 3.070618 2 C dxx
94 -2.973468 4 C dxz 131 2.841232 6 C dxx
Vector 296 Occ=0.000000D+00 E= 1.999903D+00
MO Center= -1.8D-01, -4.0D-04, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.408167 19 N s 204 -4.803079 9 C s
263 -4.723209 13 N s 350 -4.652617 16 N s
200 4.330411 9 C s 208 -3.964185 9 C s
120 -3.580620 6 C pz 160 -3.211654 7 C dxx
165 -3.120942 7 C dzz 78 3.043162 4 C s
Vector 297 Occ=0.000000D+00 E= 2.040509D+00
MO Center= -1.2D-01, 1.3D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.555673 7 C s 208 -7.327931 9 C s
118 -5.627631 6 C px 178 4.976288 8 C pz
65 -4.741723 3 C dxz 36 -3.968959 2 C dxz
437 3.635937 19 N s 52 -3.536966 3 C pz
53 3.526495 3 C s 150 3.433322 7 C s
Vector 298 Occ=0.000000D+00 E= 2.049948D+00
MO Center= 4.5D-01, -6.7D-02, -7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.043669 2 C s 78 -9.047546 4 C s
120 6.080469 6 C pz 176 5.117688 8 C px
50 -4.589621 3 C px 263 -4.324670 13 N s
350 4.335372 16 N s 147 -3.800749 7 C px
178 -3.323730 8 C pz 52 -2.820338 3 C pz
Vector 299 Occ=0.000000D+00 E= 2.058902D+00
MO Center= -1.6D+00, 4.5D-02, 2.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 1.529141 19 N dyz 510 -1.323660 21 O dxy
55 1.256287 3 C py 481 1.195214 20 O dxy
437 1.152182 19 N s 443 -1.035484 19 N py
67 0.956795 3 C dyz 439 0.938945 19 N py
452 -0.943434 19 N dxy 49 -0.930581 3 C s
Vector 300 Occ=0.000000D+00 E= 2.079937D+00
MO Center= 6.8D-01, -5.7D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.139157 8 C pz 118 3.551818 6 C px
20 -3.136064 2 C s 78 3.126714 4 C s
147 3.061112 7 C px 133 2.136259 6 C dxz
120 -2.115834 6 C pz 149 1.899699 7 C pz
81 -1.867910 4 C pz 350 -1.769143 16 N s
Vector 301 Occ=0.000000D+00 E= 2.085181D+00
MO Center= 4.0D-01, -3.6D-02, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.702490 7 C s 65 3.284679 3 C dxz
117 -3.079530 6 C s 175 -3.079321 8 C s
36 2.505795 2 C dxz 441 -2.204898 19 N s
49 2.103193 3 C s 118 -1.914324 6 C px
92 1.791995 4 C dxx 2 -1.776481 1 H s
Vector 302 Occ=0.000000D+00 E= 2.117769D+00
MO Center= 2.2D-01, 6.6D-02, -3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.710950 2 C s 78 10.710494 4 C s
49 -8.135973 3 C s 437 -6.215931 19 N s
52 5.391246 3 C pz 117 -5.396909 6 C s
175 -5.400586 8 C s 65 -5.136448 3 C dxz
178 -4.569026 8 C pz 23 -4.439422 2 C pz
Vector 303 Occ=0.000000D+00 E= 2.132924D+00
MO Center= 2.2D-01, -5.7D-02, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.739938 13 N s 350 -7.741786 16 N s
2 -4.168231 1 H s 99 4.170496 5 H s
92 -3.934694 4 C dxx 117 -3.503808 6 C s
175 3.494284 8 C s 189 -3.398151 8 C dxx
39 3.201340 2 C dzz 36 3.141089 2 C dxz
Vector 304 Occ=0.000000D+00 E= 2.179443D+00
MO Center= -1.4D-01, -2.6D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -6.078330 3 C dxz 2 5.817139 1 H s
99 5.814608 5 H s 146 -5.749599 7 C s
92 -5.487363 4 C dxx 36 -5.411134 2 C dxz
441 4.842274 19 N s 49 -4.447680 3 C s
39 -4.195270 2 C dzz 68 4.075161 3 C dzz
Vector 305 Occ=0.000000D+00 E= 2.234954D+00
MO Center= -9.1D-01, 9.4D-03, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.172607 13 N s 354 -2.176799 16 N s
263 2.052693 13 N s 350 -1.933866 16 N s
452 -1.898015 19 N dxy 133 -1.824986 6 C dxz
189 1.812183 8 C dxx 296 -1.734180 14 O s
383 1.716380 17 O s 369 1.706936 16 N dzz
Vector 306 Occ=0.000000D+00 E= 2.245160D+00
MO Center= 5.2D-01, -3.7D-02, -9.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.515363 16 N s 263 6.467489 13 N s
204 -4.313390 9 C s 153 4.112433 7 C pz
208 3.797351 9 C s 367 -2.874957 16 N dyy
280 -2.804879 13 N dyy 346 -2.719924 16 N s
277 -2.697927 13 N dxx 259 -2.682910 13 N s
Vector 307 Occ=0.000000D+00 E= 2.268059D+00
MO Center= 6.3D-02, 2.3D-02, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.812875 2 C s 78 -4.801317 4 C s
117 3.285401 6 C s 175 -3.268662 8 C s
133 -2.683474 6 C dxz 120 2.649788 6 C pz
189 2.289823 8 C dxx 176 2.091875 8 C px
2 2.053324 1 H s 92 2.057335 4 C dxx
Vector 308 Occ=0.000000D+00 E= 2.283610D+00
MO Center= 3.2D-01, 6.9D-02, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -3.650794 13 N s 354 3.654782 16 N s
136 3.538468 6 C dzz 92 -3.163152 4 C dxx
189 -3.155852 8 C dxx 2 -3.133905 1 H s
99 3.126865 5 H s 39 2.949769 2 C dzz
364 -2.343505 16 N dxx 191 2.268045 8 C dxz
Vector 309 Occ=0.000000D+00 E= 2.318686D+00
MO Center= -6.6D-01, -5.5D-02, 1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.635470 9 C s 437 -7.139626 19 N s
146 -5.157206 7 C s 53 -4.425817 3 C s
150 -4.346904 7 C s 441 -4.227468 19 N s
153 3.523220 7 C pz 456 3.266730 19 N dzz
451 3.166346 19 N dxx 68 -2.829975 3 C dzz
Vector 310 Occ=0.000000D+00 E= 2.319814D+00
MO Center= 3.7D-01, -9.4D-02, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.789271 8 C px 267 -2.511314 13 N s
354 2.500511 16 N s 117 2.357610 6 C s
175 -2.366806 8 C s 124 2.221522 6 C pz
263 -2.170914 13 N s 350 2.157787 16 N s
191 -2.115270 8 C dxz 122 1.871423 6 C px
Vector 311 Occ=0.000000D+00 E= 2.413237D+00
MO Center= 2.0D-01, -2.3D-02, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.410286 7 C s 149 -6.423999 7 C pz
49 6.063344 3 C s 117 5.867791 6 C s
175 5.861193 8 C s 350 5.330845 16 N s
65 5.303426 3 C dxz 263 5.326147 13 N s
36 4.987169 2 C dxz 20 -4.925933 2 C s
Vector 312 Occ=0.000000D+00 E= 2.462332D+00
MO Center= 3.8D-01, 2.0D-01, -6.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.811245 7 C dxz 133 5.333365 6 C dxz
208 4.441046 9 C s 292 4.072885 14 O s
379 4.076925 17 O s 191 3.059534 8 C dxz
437 -2.992962 19 N s 194 -2.959943 8 C dzz
354 2.528529 16 N s 52 2.512962 3 C pz
Vector 313 Occ=0.000000D+00 E= 2.485564D+00
MO Center= 7.8D-01, -1.9D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.153224 13 N s 354 -5.150205 16 N s
321 5.009832 15 O s 408 -4.994602 18 O s
117 3.954035 6 C s 175 -3.971228 8 C s
292 3.783779 14 O s 379 -3.780695 17 O s
263 -3.606519 13 N s 350 3.594575 16 N s
Vector 314 Occ=0.000000D+00 E= 2.498830D+00
MO Center= -1.8D+00, 2.7D-02, 2.9D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.889878 19 N s 208 7.951273 9 C s
466 -6.965946 20 O s 495 -6.984774 21 O s
153 5.271792 7 C pz 441 -5.045335 19 N s
53 -4.261273 3 C s 496 -3.777032 21 O px
150 -3.621475 7 C s 151 -3.276679 7 C px
Vector 315 Occ=0.000000D+00 E= 2.515190D+00
MO Center= 3.7D-01, 4.4D-03, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.228140 7 C dxz 133 5.169506 6 C dxz
208 4.737194 9 C s 194 -4.222820 8 C dzz
36 -3.858668 2 C dxz 321 -3.639181 15 O s
408 -3.644022 18 O s 264 3.432020 13 N px
176 3.360016 8 C px 97 3.254503 4 C dzz
Vector 316 Occ=0.000000D+00 E= 2.522309D+00
MO Center= 6.8D-01, -2.7D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.083967 15 O s 408 5.091875 18 O s
292 -3.413394 14 O s 379 -3.422726 17 O s
266 2.947051 13 N pz 352 2.861144 16 N py
265 2.808491 13 N py 353 2.387958 16 N pz
411 2.201128 18 O pz 325 2.032270 15 O s
Vector 317 Occ=0.000000D+00 E= 2.533909D+00
MO Center= 5.3D-01, 9.2D-02, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 5.670512 14 O s 379 -5.662980 17 O s
321 -4.676840 15 O s 408 4.655932 18 O s
266 -3.829629 13 N pz 352 3.467324 16 N py
265 -3.309639 13 N py 351 -3.208912 16 N px
325 -2.874267 15 O s 412 2.863437 18 O s
Vector 318 Occ=0.000000D+00 E= 2.559113D+00
MO Center= -1.7D+00, 3.6D-02, 2.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 -8.763842 20 O s 495 8.737219 21 O s
438 8.338668 19 N px 50 -6.930839 3 C px
20 5.438586 2 C s 78 -5.443926 4 C s
440 5.166576 19 N pz 496 4.499494 21 O px
52 -4.285945 3 C pz 469 4.036261 20 O pz
Vector 319 Occ=0.000000D+00 E= 2.596461D+00
MO Center= -1.7D-01, 1.5D-02, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.722027 9 C s 153 3.235208 7 C pz
321 2.759097 15 O s 408 2.765702 18 O s
53 -2.453411 3 C s 150 -2.388981 7 C s
379 -2.116906 17 O s 20 2.091016 2 C s
78 2.101263 4 C s 292 -2.092292 14 O s
Vector 320 Occ=0.000000D+00 E= 2.629813D+00
MO Center= 6.4D-01, -6.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 4.475064 16 N s 267 4.429812 13 N s
146 -2.985815 7 C s 379 2.418948 17 O s
292 2.397804 14 O s 437 -2.068516 19 N s
194 -1.979525 8 C dzz 412 -1.952490 18 O s
325 -1.932675 15 O s 264 -1.809435 13 N px
Vector 321 Occ=0.000000D+00 E= 2.635288D+00
MO Center= 5.8D-01, -1.7D-02, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.619197 13 N s 354 -5.588522 16 N s
147 4.139906 7 C px 178 3.052538 8 C pz
120 -2.802790 6 C pz 149 2.545960 7 C pz
325 -2.148664 15 O s 412 2.135898 18 O s
20 -2.119176 2 C s 78 2.112053 4 C s
Vector 322 Occ=0.000000D+00 E= 2.666085D+00
MO Center= -7.9D-01, 6.8D-02, 1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.237744 2 C dxz 438 -3.500435 19 N px
466 3.186523 20 O s 495 -3.193119 21 O s
65 3.040968 3 C dxz 68 3.040057 3 C dzz
63 -3.023444 3 C dxx 50 2.967307 3 C px
92 -2.924996 4 C dxx 16 2.605942 2 C s
Vector 323 Occ=0.000000D+00 E= 2.719831D+00
MO Center= -1.6D+00, 4.7D-02, 2.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.080996 19 N s 146 5.000886 7 C s
49 -4.220126 3 C s 437 4.149658 19 N s
149 3.746723 7 C pz 453 3.655159 19 N dxz
65 -3.619531 3 C dxz 118 -3.409883 6 C px
176 3.307578 8 C px 470 -3.297819 20 O s
Vector 324 Occ=0.000000D+00 E= 2.794749D+00
MO Center= 1.2D+00, -9.0D-02, -1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.035113 2 C s 78 9.037925 4 C s
117 -5.882930 6 C s 175 -5.867770 8 C s
23 -4.648328 2 C pz 52 4.454243 3 C pz
437 -4.280897 19 N s 49 -4.244042 3 C s
79 4.044639 4 C px 120 -3.672433 6 C pz
Vector 325 Occ=0.000000D+00 E= 2.811479D+00
MO Center= -4.6D-01, 2.5D-02, 7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.682157 13 N s 354 -1.683509 16 N s
412 1.246206 18 O s 325 -1.231944 15 O s
18 -1.223228 2 C py 76 1.224167 4 C py
263 1.153864 13 N s 350 -1.142306 16 N s
180 -1.038572 8 C px 81 1.024180 4 C pz
Vector 326 Occ=0.000000D+00 E= 2.834595D+00
MO Center= 1.0D+00, 1.5D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.322189 11 H s 245 -3.218824 12 H s
205 3.003165 9 C px 147 -2.174772 7 C px
379 -2.006315 17 O s 207 1.878876 9 C pz
118 -1.743113 6 C px 292 1.724163 14 O s
351 -1.691193 16 N px 350 -1.669240 16 N s
Vector 327 Occ=0.000000D+00 E= 2.836095D+00
MO Center= -1.3D-01, -1.0D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.528145 7 C s 20 -2.182931 2 C s
78 -2.100535 4 C s 178 1.979604 8 C pz
292 -1.905394 14 O s 118 -1.880354 6 C px
149 1.649547 7 C pz 379 -1.623777 17 O s
321 1.531109 15 O s 204 1.488688 9 C s
Vector 328 Occ=0.000000D+00 E= 2.889705D+00
MO Center= 2.7D-01, -8.0D-03, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.937852 13 N s 354 2.936739 16 N s
325 -2.656310 15 O s 412 -2.656501 18 O s
20 -2.407922 2 C s 78 -2.407327 4 C s
204 2.332754 9 C s 49 2.090222 3 C s
52 -1.347776 3 C pz 144 1.332997 7 C py
Vector 329 Occ=0.000000D+00 E= 2.930602D+00
MO Center= 3.9D-01, 4.8D-02, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.189301 13 N s 354 -2.182510 16 N s
20 -1.640276 2 C s 78 1.625021 4 C s
325 -1.589478 15 O s 412 1.584020 18 O s
178 1.455142 8 C pz 147 1.329171 7 C px
50 1.304943 3 C px 235 1.162376 11 H s
Vector 330 Occ=0.000000D+00 E= 2.981063D+00
MO Center= -4.4D-01, 3.8D-02, 7.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.899278 2 C s 78 -6.889340 4 C s
79 -5.327012 4 C px 176 4.441507 8 C px
2 4.357358 1 H s 99 -4.357594 5 H s
23 -4.180489 2 C pz 117 3.948971 6 C s
175 -3.957339 8 C s 470 -3.668612 20 O s
Vector 331 Occ=0.000000D+00 E= 3.027472D+00
MO Center= -6.1D-02, 2.0D-03, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 2.076978 19 N px 470 -1.793892 20 O s
499 1.796690 21 O s 191 -1.612984 8 C dxz
292 -1.555167 14 O s 379 1.556399 17 O s
178 1.544522 8 C pz 120 -1.505440 6 C pz
20 -1.438571 2 C s 78 1.445097 4 C s
Vector 332 Occ=0.000000D+00 E= 3.060783D+00
MO Center= 8.5D-01, 1.9D-02, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.634969 9 C s 20 -5.985542 2 C s
78 -5.989219 4 C s 267 -5.097490 13 N s
354 -5.067357 16 N s 150 -4.960715 7 C s
53 -4.915798 3 C s 117 4.414941 6 C s
175 4.418094 8 C s 153 3.799346 7 C pz
Vector 333 Occ=0.000000D+00 E= 3.076985D+00
MO Center= -8.3D-02, 1.8D-02, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.023821 7 C py 55 0.988038 3 C py
117 -0.986760 6 C s 175 -0.983060 8 C s
152 -0.969693 7 C py 93 -0.916838 4 C dxy
47 0.886521 3 C py 26 -0.822833 2 C py
84 -0.826843 4 C py 20 0.806539 2 C s
Vector 334 Occ=0.000000D+00 E= 3.080196D+00
MO Center= 2.5D-01, -3.7D-03, -4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.265431 16 N s 267 5.229587 13 N s
412 3.652920 18 O s 325 -3.628793 15 O s
383 2.470599 17 O s 296 -2.455907 14 O s
408 -2.384041 18 O s 321 2.367987 15 O s
180 -2.189304 8 C px 263 1.796419 13 N s
Vector 335 Occ=0.000000D+00 E= 3.137064D+00
MO Center= 6.9D-01, -6.1D-02, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 6.167373 9 C s 208 3.255547 9 C s
149 3.063059 7 C pz 175 2.692384 8 C s
20 -2.678720 2 C s 78 -2.632365 4 C s
117 2.588694 6 C s 146 1.999549 7 C s
118 -1.956309 6 C px 325 -1.955342 15 O s
Vector 336 Occ=0.000000D+00 E= 3.139702D+00
MO Center= 6.8D-01, -5.6D-02, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -5.263970 18 O s 325 5.213702 15 O s
117 4.948707 6 C s 175 -4.893081 8 C s
408 4.218764 18 O s 321 -4.176649 15 O s
147 3.612232 7 C px 178 3.205840 8 C pz
118 3.118741 6 C px 21 -2.497124 2 C px
Vector 337 Occ=0.000000D+00 E= 3.143810D+00
MO Center= 5.3D-01, -9.9D-02, -8.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.740871 19 N s 208 4.999282 9 C s
146 3.497758 7 C s 204 -3.392550 9 C s
470 -3.087030 20 O s 499 -3.073109 21 O s
153 3.007594 7 C pz 225 2.852174 10 H s
150 -2.606142 7 C s 53 -2.323508 3 C s
Vector 338 Occ=0.000000D+00 E= 3.160191D+00
MO Center= -4.3D-01, 6.3D-03, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.546797 19 N s 149 -3.690733 7 C pz
204 -3.572727 9 C s 117 3.386255 6 C s
175 3.384255 8 C s 499 -3.281331 21 O s
470 -3.253964 20 O s 146 -2.648303 7 C s
133 -2.536313 6 C dxz 162 -2.517460 7 C dxz
Vector 339 Occ=0.000000D+00 E= 3.192391D+00
MO Center= 3.9D-01, 6.3D-03, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.776393 7 C s 204 3.551513 9 C s
149 3.498624 7 C pz 441 3.358229 19 N s
225 -2.864445 10 H s 147 -2.191841 7 C px
470 -2.147791 20 O s 499 -2.106337 21 O s
153 2.047621 7 C pz 133 -1.891550 6 C dxz
Vector 340 Occ=0.000000D+00 E= 3.194693D+00
MO Center= 3.8D-01, 5.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.670039 14 O s 383 9.661926 17 O s
292 -7.653062 14 O s 379 -7.648347 17 O s
267 -5.174934 13 N s 354 -5.162603 16 N s
441 4.455444 19 N s 325 -3.971500 15 O s
412 -3.975603 18 O s 270 -3.484247 13 N pz
Vector 341 Occ=0.000000D+00 E= 3.205262D+00
MO Center= 3.1D-02, 5.1D-01, -1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.085975 14 O s 383 -9.094405 17 O s
292 -7.826831 14 O s 379 7.826236 17 O s
267 -5.188700 13 N s 354 5.200190 16 N s
270 -3.995579 13 N pz 355 -3.846666 16 N px
356 3.492128 16 N py 470 -3.259586 20 O s
Vector 342 Occ=0.000000D+00 E= 3.231992D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.441191 15 O s 412 6.449593 18 O s
321 -5.651047 15 O s 408 -5.649880 18 O s
267 -5.033636 13 N s 354 -5.013776 16 N s
146 3.185196 7 C s 204 3.110353 9 C s
208 -2.689109 9 C s 149 2.604612 7 C pz
Vector 343 Occ=0.000000D+00 E= 3.244582D+00
MO Center= -9.8D-01, -4.0D-04, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -11.209455 21 O s 470 11.152906 20 O s
442 -8.094242 19 N px 495 7.422411 21 O s
466 -7.363631 20 O s 444 -5.001544 19 N pz
25 -3.429749 2 C px 85 -3.256483 4 C pz
325 3.022746 15 O s 412 -3.009098 18 O s
Vector 344 Occ=0.000000D+00 E= 3.250691D+00
MO Center= -5.1D-01, 4.9D-02, 8.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.689260 20 O s 499 -8.564513 21 O s
466 -6.458566 20 O s 495 6.310654 21 O s
442 -5.970279 19 N px 296 4.115800 14 O s
383 -4.048554 17 O s 444 -3.716497 19 N pz
175 -3.543548 8 C s 117 3.494693 6 C s
Vector 345 Occ=0.000000D+00 E= 3.251262D+00
MO Center= -2.9D-01, 2.8D-02, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.484400 3 C s 441 3.490667 19 N s
495 3.066100 21 O s 466 2.837849 20 O s
412 2.683108 18 O s 499 -2.531514 21 O s
325 2.464776 15 O s 408 -2.455185 18 O s
321 -2.319692 15 O s 470 -2.238664 20 O s
Vector 346 Occ=0.000000D+00 E= 3.263808D+00
MO Center= -5.2D-01, 4.6D-02, 8.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.068865 4 C s 20 3.942797 2 C s
49 -3.171396 3 C s 175 -2.421439 8 C s
117 -2.389559 6 C s 208 2.322648 9 C s
153 2.273317 7 C pz 85 2.085455 4 C pz
124 -2.045570 6 C pz 150 -1.845429 7 C s
Vector 347 Occ=0.000000D+00 E= 3.264210D+00
MO Center= 2.0D-01, -4.8D-02, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -3.576575 21 O s 470 3.382106 20 O s
442 -2.673368 19 N px 408 2.424580 18 O s
412 -2.376293 18 O s 321 -2.215624 15 O s
325 2.158692 15 O s 495 2.084862 21 O s
466 -1.904580 20 O s 25 -1.678785 2 C px
Vector 348 Occ=0.000000D+00 E= 3.278682D+00
MO Center= 8.9D-01, -1.4D-01, -1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.987245 15 O s 412 -7.980413 18 O s
321 -6.489794 15 O s 408 6.486136 18 O s
267 -5.778764 13 N s 354 5.769976 16 N s
117 -4.723261 6 C s 175 4.712981 8 C s
147 -4.188944 7 C px 180 3.522288 8 C px
Vector 349 Occ=0.000000D+00 E= 3.289487D+00
MO Center= -6.5D-01, 3.2D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 12.265859 19 N s 208 7.572717 9 C s
20 -6.781021 2 C s 78 -6.787770 4 C s
470 -5.778781 20 O s 499 -5.757063 21 O s
204 5.404286 9 C s 466 5.168726 20 O s
495 5.158001 21 O s 56 -4.404146 3 C pz
Vector 350 Occ=0.000000D+00 E= 3.318571D+00
MO Center= 3.9D-01, -1.6D-02, -6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.050406 6 C s 175 -5.027793 8 C s
20 -3.689034 2 C s 78 3.666416 4 C s
296 -2.896649 14 O s 383 2.909754 17 O s
147 2.709312 7 C px 408 2.366691 18 O s
412 -2.362739 18 O s 321 -2.338682 15 O s
Vector 351 Occ=0.000000D+00 E= 3.347379D+00
MO Center= 1.1D+00, -2.8D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.686281 15 O s 408 5.679192 18 O s
175 4.820581 8 C s 117 4.795380 6 C s
325 -4.811641 15 O s 412 -4.808808 18 O s
225 4.607072 10 H s 49 4.504473 3 C s
78 -4.385045 4 C s 20 -4.348547 2 C s
Vector 352 Occ=0.000000D+00 E= 3.355152D+00
MO Center= 2.9D-01, 2.8D-02, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.919056 2 C s 78 6.920392 4 C s
49 -5.847783 3 C s 117 -5.722509 6 C s
175 -5.705133 8 C s 441 -5.549964 19 N s
146 5.126876 7 C s 79 3.490747 4 C px
56 3.017525 3 C pz 23 -2.887251 2 C pz
Vector 353 Occ=0.000000D+00 E= 3.381776D+00
MO Center= 8.7D-02, -3.0D-02, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -8.221589 7 C s 49 8.130366 3 C s
204 5.664735 9 C s 208 4.819992 9 C s
20 -3.759229 2 C s 78 -3.722048 4 C s
441 -2.913020 19 N s 53 -2.611592 3 C s
79 -2.251134 4 C px 45 -1.932187 3 C s
Vector 354 Occ=0.000000D+00 E= 3.404428D+00
MO Center= -5.4D-02, 1.8D-02, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.723158 3 C px 81 3.728586 4 C pz
78 3.683601 4 C s 52 3.199954 3 C pz
49 -2.921177 3 C s 118 -2.787692 6 C px
146 2.679207 7 C s 21 2.552756 2 C px
178 -1.888424 8 C pz 175 -1.742092 8 C s
Vector 355 Occ=0.000000D+00 E= 3.404680D+00
MO Center= 7.9D-02, 2.0D-02, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.584394 3 C s 146 -11.561186 7 C s
20 -7.092307 2 C s 204 6.817933 9 C s
208 6.545946 9 C s 78 -6.130320 4 C s
21 3.961679 2 C px 79 -3.711774 4 C px
354 3.365073 16 N s 267 3.253957 13 N s
Vector 356 Occ=0.000000D+00 E= 3.440358D+00
MO Center= -4.2D-01, 3.5D-02, 6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.129475 2 C s 78 -6.120215 4 C s
117 3.474837 6 C s 175 -3.477133 8 C s
470 3.211557 20 O s 499 -3.217714 21 O s
466 -2.815643 20 O s 495 2.820460 21 O s
180 2.798014 8 C px 25 -2.783100 2 C px
Vector 357 Occ=0.000000D+00 E= 3.445384D+00
MO Center= 9.9D-02, 3.3D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.585440 3 C px 81 3.068808 4 C pz
21 2.727588 2 C px 178 -2.459567 8 C pz
117 2.419831 6 C s 175 -2.394975 8 C s
52 2.204758 3 C pz 118 -2.124020 6 C px
267 1.819872 13 N s 296 -1.802829 14 O s
Vector 358 Occ=0.000000D+00 E= 3.470986D+00
MO Center= -8.9D-02, 5.7D-02, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.425525 3 C px 20 -4.113911 2 C s
23 -4.131673 2 C pz 78 4.089695 4 C s
438 -3.378441 19 N px 52 3.340781 3 C pz
117 3.337790 6 C s 175 -3.349522 8 C s
79 -3.146495 4 C px 81 2.975013 4 C pz
Vector 359 Occ=0.000000D+00 E= 3.482998D+00
MO Center= 4.9D-01, -4.8D-03, -7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.281634 9 C s 146 -4.566179 7 C s
149 3.175382 7 C pz 49 2.274936 3 C s
437 2.197888 19 N s 52 -2.159781 3 C pz
147 -2.014144 7 C px 142 1.499885 7 C s
191 -1.490728 8 C dxz 267 1.442316 13 N s
Vector 360 Occ=0.000000D+00 E= 3.494707D+00
MO Center= 2.1D-02, 3.2D-02, -3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -13.731683 3 C s 20 12.612071 2 C s
78 12.611764 4 C s 117 -11.649379 6 C s
175 -11.663763 8 C s 146 10.095712 7 C s
52 7.200046 3 C pz 79 7.187710 4 C px
208 6.546249 9 C s 23 -6.177315 2 C pz
Vector 361 Occ=0.000000D+00 E= 3.537435D+00
MO Center= 1.4D-01, 3.8D-02, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.119485 6 C s 175 -3.108016 8 C s
20 2.421762 2 C s 78 -2.425764 4 C s
23 -1.514426 2 C pz 120 1.521284 6 C pz
39 1.327356 2 C dzz 94 1.271691 4 C dxz
176 1.155254 8 C px 79 -1.136548 4 C px
Vector 362 Occ=0.000000D+00 E= 3.541704D+00
MO Center= 3.1D-01, -1.3D-02, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.274318 6 C s 175 6.266809 8 C s
208 -6.279796 9 C s 204 -5.554079 9 C s
149 -4.978529 7 C pz 146 -4.442864 7 C s
20 -4.033334 2 C s 78 -4.013006 4 C s
437 3.321315 19 N s 176 -3.286225 8 C px
Vector 363 Occ=0.000000D+00 E= 3.551470D+00
MO Center= 3.1D-02, -1.1D-02, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.931509 9 C s 204 4.515408 9 C s
149 3.197191 7 C pz 53 -2.717150 3 C s
150 -2.669470 7 C s 153 2.655335 7 C pz
78 2.573584 4 C s 20 2.554374 2 C s
175 -2.437199 8 C s 49 -2.408070 3 C s
Vector 364 Occ=0.000000D+00 E= 3.559348D+00
MO Center= 4.8D-02, 4.4D-02, -7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.553345 14 O s 379 -1.550361 17 O s
267 1.241020 13 N s 245 1.222949 12 H s
354 -1.208436 16 N s 205 -1.201173 9 C px
235 -1.201688 11 H s 64 -1.163319 3 C dxy
201 -1.015892 9 C px 161 -0.964740 7 C dxy
Vector 365 Occ=0.000000D+00 E= 3.562969D+00
MO Center= 4.3D-01, 4.0D-02, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.766651 7 C pz 204 7.130573 9 C s
117 -6.568862 6 C s 175 -6.575300 8 C s
20 6.012785 2 C s 78 6.026459 4 C s
176 5.208436 8 C px 147 -4.799635 7 C px
120 -4.603315 6 C pz 49 -4.400380 3 C s
Vector 366 Occ=0.000000D+00 E= 3.589382D+00
MO Center= -1.4D-01, 3.8D-02, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.165702 3 C s 20 -3.380229 2 C s
78 -3.370257 4 C s 117 2.156914 6 C s
175 2.138160 8 C s 149 -1.923389 7 C pz
325 1.917010 15 O s 412 1.907450 18 O s
79 -1.718901 4 C px 120 1.659382 6 C pz
Vector 367 Occ=0.000000D+00 E= 3.611702D+00
MO Center= 3.3D-01, -1.1D-02, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.659167 6 C s 175 -2.653325 8 C s
147 2.352576 7 C px 78 -1.899620 4 C s
292 1.886200 14 O s 379 -1.884117 17 O s
20 1.871087 2 C s 149 1.437487 7 C pz
2 -1.411766 1 H s 99 1.410495 5 H s
Vector 368 Occ=0.000000D+00 E= 3.615035D+00
MO Center= 4.2D-01, 6.1D-02, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.663079 3 C s 204 -4.796380 9 C s
20 -4.724415 2 C s 78 -4.716667 4 C s
149 -3.516642 7 C pz 208 -3.107997 9 C s
21 2.758933 2 C px 225 2.639164 10 H s
52 -2.618416 3 C pz 206 2.407710 9 C py
Vector 369 Occ=0.000000D+00 E= 3.659648D+00
MO Center= 1.2D-01, 1.8D-02, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.308576 6 C s 175 7.321808 8 C s
208 -6.878589 9 C s 149 -6.220244 7 C pz
204 -5.655334 9 C s 20 -5.374564 2 C s
78 -5.368937 4 C s 146 -5.191532 7 C s
120 4.774933 6 C pz 176 -4.705308 8 C px
Vector 370 Occ=0.000000D+00 E= 3.681409D+00
MO Center= 6.5D-01, 2.0D-03, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.701621 9 C px 325 -2.511713 15 O s
412 2.509493 18 O s 235 2.219019 11 H s
245 -2.207056 12 H s 270 -2.028927 13 N pz
219 1.978932 9 C dxy 355 -1.725414 16 N px
207 1.677193 9 C pz 201 1.611343 9 C px
Vector 371 Occ=0.000000D+00 E= 3.686633D+00
MO Center= 8.2D-02, 3.3D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.493357 7 C s 117 -7.429088 6 C s
175 -7.431067 8 C s 20 5.184840 2 C s
78 5.205120 4 C s 208 -4.855271 9 C s
49 -3.000723 3 C s 149 2.994600 7 C pz
176 2.943088 8 C px 23 -2.923161 2 C pz
Vector 372 Occ=0.000000D+00 E= 3.711853D+00
MO Center= 6.9D-01, 2.3D-02, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.251489 13 N s 354 -3.256950 16 N s
235 2.210820 11 H s 245 -2.213776 12 H s
180 -2.183365 8 C px 20 -2.134890 2 C s
78 2.099880 4 C s 122 -1.978806 6 C px
131 -1.973737 6 C dxx 120 -1.805489 6 C pz
Vector 373 Occ=0.000000D+00 E= 3.775750D+00
MO Center= -1.2D+00, 4.0D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.347799 7 C s 175 -4.158399 8 C s
117 -4.108368 6 C s 20 3.248496 2 C s
208 -3.163405 9 C s 78 3.022075 4 C s
49 -2.451038 3 C s 79 1.820904 4 C px
53 1.710505 3 C s 441 -1.709287 19 N s
Vector 374 Occ=0.000000D+00 E= 3.781547D+00
MO Center= 3.5D-01, 3.5D-02, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.111904 4 C s 20 2.901454 2 C s
178 -2.566292 8 C pz 118 -2.272541 6 C px
147 -1.665533 7 C px 97 -1.634897 4 C dzz
2 -1.582924 1 H s 99 1.524815 5 H s
412 -1.514743 18 O s 193 1.505131 8 C dyz
Vector 375 Occ=0.000000D+00 E= 3.811851D+00
MO Center= 2.2D-01, 4.5D-02, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -4.704771 4 C s 20 4.666006 2 C s
147 -4.330467 7 C px 178 -4.145043 8 C pz
118 -3.769518 6 C px 149 -2.732312 7 C pz
50 -2.681229 3 C px 34 2.440998 2 C dxx
97 -2.135809 4 C dzz 354 -2.125193 16 N s
Vector 376 Occ=0.000000D+00 E= 3.814882D+00
MO Center= 5.7D-01, 2.0D-02, -9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.123146 7 C s 117 -5.525026 6 C s
175 -5.527815 8 C s 149 5.112547 7 C pz
118 -4.295907 6 C px 153 -3.701405 7 C pz
176 3.249926 8 C px 147 -3.189014 7 C px
178 3.101925 8 C pz 204 2.851476 9 C s
Vector 377 Occ=0.000000D+00 E= 3.831545D+00
MO Center= -5.2D-03, 2.0D-03, 1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.444734 4 C dxz 63 2.326929 3 C dxx
65 -2.319629 3 C dxz 68 -2.323469 3 C dzz
442 -2.056990 19 N px 21 1.869427 2 C px
17 1.838944 2 C px 470 1.819677 20 O s
499 -1.820696 21 O s 81 1.643071 4 C pz
Vector 378 Occ=0.000000D+00 E= 3.879396D+00
MO Center= 5.8D-01, -2.0D-02, -9.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.170191 7 C s 49 -7.360715 3 C s
117 -7.168585 6 C s 175 -7.156426 8 C s
20 7.114733 2 C s 78 7.117893 4 C s
208 -4.172300 9 C s 79 3.528757 4 C px
23 -3.358736 2 C pz 52 2.634246 3 C pz
Vector 379 Occ=0.000000D+00 E= 3.908054D+00
MO Center= 1.3D+00, 1.4D-01, -2.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -4.612211 8 C s 117 4.586792 6 C s
147 3.824044 7 C px 118 3.313392 6 C px
178 2.788777 8 C pz 20 2.644849 2 C s
78 -2.620781 4 C s 149 2.373944 7 C pz
50 -1.937230 3 C px 176 1.841836 8 C px
Vector 380 Occ=0.000000D+00 E= 3.929745D+00
MO Center= 8.2D-02, 1.6D-02, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 17.786601 7 C s 117 -15.845336 6 C s
175 -15.841380 8 C s 49 -13.488102 3 C s
20 10.987384 2 C s 78 10.988809 4 C s
149 7.721620 7 C pz 208 7.234646 9 C s
176 5.334786 8 C px 133 -4.787069 6 C dxz
Vector 381 Occ=0.000000D+00 E= 3.946169D+00
MO Center= -6.3D-01, 2.5D-02, 9.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -1.032002 8 C s 117 -1.025773 6 C s
20 0.948838 2 C s 78 0.947430 4 C s
103 -0.831825 5 H py 6 -0.817417 1 H py
9 0.733830 1 H py 106 0.735510 5 H py
152 -0.684586 7 C py 93 0.601399 4 C dxy
Vector 382 Occ=0.000000D+00 E= 3.948902D+00
MO Center= -6.0D-01, 5.1D-02, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.802758 1 H py 103 -0.790277 5 H py
93 0.785394 4 C dxy 9 -0.736426 1 H py
106 0.720553 5 H py 87 -0.684075 4 C dxy
38 0.677430 2 C dyz 118 0.664571 6 C px
50 -0.610708 3 C px 32 -0.586778 2 C dyz
Vector 383 Occ=0.000000D+00 E= 3.989983D+00
MO Center= 1.1D+00, -3.2D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.957909 2 C s 78 9.963378 4 C s
117 -9.992034 6 C s 175 -9.991305 8 C s
49 -9.489791 3 C s 146 8.526244 7 C s
208 7.289532 9 C s 149 4.793814 7 C pz
176 4.725423 8 C px 120 -4.392290 6 C pz
Vector 384 Occ=0.000000D+00 E= 3.999213D+00
MO Center= 3.4D-01, 6.7D-02, -5.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.166755 2 C s 78 -4.132727 4 C s
147 -3.478288 7 C px 178 -3.004308 8 C pz
191 2.628319 8 C dxz 118 -2.273575 6 C px
120 2.159400 6 C pz 149 -2.150552 7 C pz
94 2.086502 4 C dxz 131 -1.874848 6 C dxx
Vector 385 Occ=0.000000D+00 E= 4.007663D+00
MO Center= 2.9D-01, 5.5D-02, -4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.397426 3 C s 20 -9.713333 2 C s
78 -9.724663 4 C s 117 5.166673 6 C s
175 5.166171 8 C s 65 -4.427964 3 C dxz
79 -3.262009 4 C px 23 3.230020 2 C pz
45 -2.840138 3 C s 36 -2.807954 2 C dxz
Vector 386 Occ=0.000000D+00 E= 4.040044D+00
MO Center= 3.6D-01, 1.2D-01, -5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.991863 7 C s 117 -2.201805 6 C s
175 -2.195707 8 C s 65 -2.142015 3 C dxz
162 -1.991025 7 C dxz 208 1.862971 9 C s
21 -1.688822 2 C px 81 1.663906 4 C pz
118 -1.571418 6 C px 124 1.422351 6 C pz
Vector 387 Occ=0.000000D+00 E= 4.049846D+00
MO Center= 5.0D-01, 1.9D-01, -8.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.612493 2 C s 78 -7.614459 4 C s
117 4.352270 6 C s 175 -4.349969 8 C s
50 -3.677981 3 C px 52 -2.276312 3 C pz
16 -2.238758 2 C s 74 2.239972 4 C s
92 1.927917 4 C dxx 36 -1.907718 2 C dxz
Vector 388 Occ=0.000000D+00 E= 4.083520D+00
MO Center= 4.3D-01, 4.8D-02, -7.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.437946 7 C s 117 6.274843 6 C s
175 6.260514 8 C s 20 -5.221568 2 C s
78 -5.218176 4 C s 149 -4.392581 7 C pz
176 -4.135859 8 C px 120 3.563613 6 C pz
49 3.288928 3 C s 162 2.969461 7 C dxz
Vector 389 Occ=0.000000D+00 E= 4.109282D+00
MO Center= 2.0D-01, 8.9D-02, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.089799 2 C s 78 -5.098799 4 C s
2 4.502337 1 H s 99 -4.504895 5 H s
92 4.352890 4 C dxx 36 -3.936528 2 C dxz
39 -3.161278 2 C dzz 16 -3.061431 2 C s
74 3.061497 4 C s 267 -2.289765 13 N s
Vector 390 Occ=0.000000D+00 E= 4.130990D+00
MO Center= 1.5D+00, 3.6D-01, -2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.445007 7 C s 49 -2.897260 3 C s
117 -2.848944 6 C s 175 -2.844068 8 C s
208 2.750482 9 C s 20 2.369568 2 C s
78 2.358947 4 C s 45 1.550887 3 C s
97 -1.520005 4 C dzz 16 -1.457733 2 C s
Vector 391 Occ=0.000000D+00 E= 4.152456D+00
MO Center= -7.8D-02, 3.9D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -5.575281 2 C s 78 -5.577239 4 C s
16 5.387297 2 C s 74 5.387764 4 C s
49 5.036261 3 C s 92 4.999094 4 C dxx
39 4.814723 2 C dzz 2 -4.077592 1 H s
99 -4.083180 5 H s 68 -3.754153 3 C dzz
Vector 392 Occ=0.000000D+00 E= 4.175125D+00
MO Center= 5.2D-01, -7.5D-03, -8.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.953421 6 C s 175 -3.955258 8 C s
36 3.217092 2 C dxz 118 3.151086 6 C px
178 3.133730 8 C pz 133 2.742257 6 C dxz
147 2.439221 7 C px 2 -2.371231 1 H s
99 2.365425 5 H s 92 -2.046573 4 C dxx
Vector 393 Occ=0.000000D+00 E= 4.203849D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.870407 6 C s 175 -4.860322 8 C s
147 2.671638 7 C px 20 2.187461 2 C s
78 -2.177120 4 C s 205 -2.017858 9 C px
149 1.648444 7 C pz 207 -1.248568 9 C pz
176 1.186237 8 C px 118 1.166959 6 C px
Vector 394 Occ=0.000000D+00 E= 4.213126D+00
MO Center= -4.6D-03, 3.3D-02, 1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.800135 3 C s 146 5.219994 7 C s
208 4.809505 9 C s 117 -3.925800 6 C s
175 -3.934491 8 C s 142 -2.971825 7 C s
113 2.362466 6 C s 171 2.363438 8 C s
160 -2.339400 7 C dxx 150 -2.074336 7 C s
Vector 395 Occ=0.000000D+00 E= 4.232940D+00
MO Center= 4.2D-01, -3.6D-02, -6.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 4.724845 4 C pz 178 -4.696989 8 C pz
118 -4.461994 6 C px 21 4.111364 2 C px
117 3.197496 6 C s 175 -3.203860 8 C s
147 -3.180798 7 C px 50 3.093730 3 C px
133 -2.904985 6 C dxz 191 2.640842 8 C dxz
Vector 396 Occ=0.000000D+00 E= 4.259714D+00
MO Center= 9.5D-01, -4.5D-02, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.800437 9 C s 146 -4.138148 7 C s
204 3.606977 9 C s 150 -2.220683 7 C s
53 -1.760427 3 C s 149 -1.750573 7 C pz
176 -1.550939 8 C px 65 1.512283 3 C dxz
226 -1.496633 10 H s 263 1.466886 13 N s
Vector 397 Occ=0.000000D+00 E= 4.287342D+00
MO Center= -2.0D-01, 3.9D-02, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.339599 3 C px 147 -3.022274 7 C px
133 2.774541 6 C dxz 81 2.757235 4 C pz
178 -2.624445 8 C pz 118 -2.453735 6 C px
21 2.405901 2 C px 52 2.066091 3 C pz
78 1.911537 4 C s 20 -1.897280 2 C s
Vector 398 Occ=0.000000D+00 E= 4.351258D+00
MO Center= -2.5D-01, 2.1D-02, 4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.707180 9 C s 65 -4.754639 3 C dxz
146 -4.031314 7 C s 49 3.847994 3 C s
178 -3.724771 8 C pz 53 -3.674596 3 C s
117 -3.605885 6 C s 175 -3.608700 8 C s
150 -3.551038 7 C s 153 3.379205 7 C pz
Vector 399 Occ=0.000000D+00 E= 4.403022D+00
MO Center= -3.5D-01, 9.6D-03, 5.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -1.783028 19 N px 36 1.692367 2 C dxz
117 1.678818 6 C s 175 -1.683476 8 C s
131 -1.637829 6 C dxx 470 1.574942 20 O s
499 -1.575848 21 O s 194 1.381613 8 C dzz
113 -1.361288 6 C s 171 1.359563 8 C s
Vector 400 Occ=0.000000D+00 E= 4.417375D+00
MO Center= 4.7D-01, 4.1D-02, -7.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -3.717789 9 C s 65 3.603204 3 C dxz
97 -3.070333 4 C dzz 36 3.032637 2 C dxz
45 2.611790 3 C s 142 -2.614615 7 C s
149 -2.498953 7 C pz 34 -2.371509 2 C dxx
63 2.374180 3 C dxx 131 2.217957 6 C dxx
Vector 401 Occ=0.000000D+00 E= 4.471907D+00
MO Center= 6.7D-01, 4.5D-02, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 7.916797 7 C s 208 4.989371 9 C s
162 -4.458207 7 C dxz 49 -3.811379 3 C s
117 -3.302377 6 C s 175 -3.306670 8 C s
204 3.231773 9 C s 133 -3.193268 6 C dxz
142 -2.981914 7 C s 149 2.943636 7 C pz
Vector 402 Occ=0.000000D+00 E= 4.475099D+00
MO Center= -6.9D-01, 2.0D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 8.780393 4 C pz 178 -8.339155 8 C pz
50 8.266300 3 C px 21 7.898921 2 C px
118 -7.557686 6 C px 147 -7.202029 7 C px
52 5.114279 3 C pz 149 -4.437875 7 C pz
23 -3.816513 2 C pz 120 3.538800 6 C pz
Vector 403 Occ=0.000000D+00 E= 4.553971D+00
MO Center= 2.2D-02, -2.4D-02, -3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.030643 7 C dxz 133 7.697500 6 C dxz
65 -6.947502 3 C dxz 36 -6.777891 2 C dxz
194 -6.234669 8 C dzz 97 5.406068 4 C dzz
117 5.317191 6 C s 175 5.319276 8 C s
146 -4.929221 7 C s 20 -4.515079 2 C s
Vector 404 Occ=0.000000D+00 E= 4.649687D+00
MO Center= -1.3D-01, 1.1D-02, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 4.804823 1 H s 99 -4.804022 5 H s
36 -4.050196 2 C dxz 92 3.751456 4 C dxx
20 -3.452109 2 C s 78 3.448865 4 C s
39 -2.687489 2 C dzz 147 2.530798 7 C px
189 2.292667 8 C dxx 133 -2.266919 6 C dxz
Vector 405 Occ=0.000000D+00 E= 4.664924D+00
MO Center= -5.4D-01, 1.2D-02, 8.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.921134 2 C s 78 3.919799 4 C s
208 -3.424515 9 C s 92 3.283756 4 C dxx
2 -3.224968 1 H s 99 -3.225581 5 H s
117 -3.191477 6 C s 175 -3.194713 8 C s
68 -3.109354 3 C dzz 39 2.985050 2 C dzz
Vector 406 Occ=0.000000D+00 E= 4.719720D+00
MO Center= 5.6D-01, -1.9D-02, -9.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.303257 13 N s 350 -2.302788 16 N s
117 1.918227 6 C s 175 -1.921816 8 C s
189 -1.875979 8 C dxx 133 1.588439 6 C dxz
136 1.410434 6 C dzz 264 -1.273975 13 N px
180 -1.224122 8 C px 92 -1.213483 4 C dxx
Vector 407 Occ=0.000000D+00 E= 4.764670D+00
MO Center= 1.1D-01, -1.5D-02, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.183278 9 C s 117 -4.233273 6 C s
175 -4.238330 8 C s 162 -3.672411 7 C dxz
20 3.373076 2 C s 78 3.367789 4 C s
133 -3.330801 6 C dxz 437 -3.213708 19 N s
208 3.036404 9 C s 36 2.301747 2 C dxz
Vector 408 Occ=0.000000D+00 E= 4.784572D+00
MO Center= -1.5D+00, 3.6D-02, 2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 1.638803 19 N dxy 452 -1.626590 19 N dxy
64 1.043552 3 C dxy 449 1.014688 19 N dyz
455 -1.007459 19 N dyz 67 0.642937 3 C dyz
35 0.554746 2 C dxy 96 0.545971 4 C dyz
81 -0.413396 4 C pz 292 -0.414421 14 O s
Vector 409 Occ=0.000000D+00 E= 4.798492D+00
MO Center= -1.5D+00, 3.2D-02, 2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 1.648583 19 N dyz 455 -1.404727 19 N dyz
146 -1.257915 7 C s 78 -1.212407 4 C s
20 -1.177288 2 C s 49 1.098285 3 C s
117 1.004195 6 C s 446 -1.004148 19 N dxy
175 0.985080 8 C s 452 0.842277 19 N dxy
Vector 410 Occ=0.000000D+00 E= 4.807194D+00
MO Center= -3.6D-02, 2.3D-03, 6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.724266 7 C s 20 2.803133 2 C s
78 2.795371 4 C s 117 -2.763983 6 C s
175 -2.767683 8 C s 118 -2.367652 6 C px
437 -2.225140 19 N s 263 -2.123464 13 N s
350 -2.124354 16 N s 36 2.088264 2 C dxz
Vector 411 Occ=0.000000D+00 E= 4.838003D+00
MO Center= 6.5D-01, -5.3D-02, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.453498 3 C s 20 -2.563536 2 C s
78 -2.564868 4 C s 146 -2.440930 7 C s
117 2.058670 6 C s 175 2.060093 8 C s
2 -1.674066 1 H s 99 -1.672935 5 H s
263 1.648937 13 N s 350 1.653342 16 N s
Vector 412 Occ=0.000000D+00 E= 4.856006D+00
MO Center= 5.7D-01, -2.6D-02, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.662689 13 N s 350 -2.662084 16 N s
50 2.541980 3 C px 21 2.426717 2 C px
81 2.363357 4 C pz 118 -2.289581 6 C px
176 -1.829986 8 C px 178 -1.640111 8 C pz
52 1.572164 3 C pz 180 -1.442175 8 C px
Vector 413 Occ=0.000000D+00 E= 4.872552D+00
MO Center= 5.9D-01, -2.3D-02, -9.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.427928 2 C s 78 -4.423714 4 C s
178 -3.593456 8 C pz 147 -3.455562 7 C px
120 3.086457 6 C pz 118 -2.476074 6 C px
149 -2.138762 7 C pz 176 1.661744 8 C px
23 -1.501039 2 C pz 263 -1.445884 13 N s
Vector 414 Occ=0.000000D+00 E= 4.900882D+00
MO Center= 6.2D-01, -1.9D-02, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.159201 7 C s 20 -4.537473 2 C s
78 -4.538149 4 C s 178 2.713796 8 C pz
118 -2.573454 6 C px 437 2.354054 19 N s
52 -2.261034 3 C pz 65 -1.789718 3 C dxz
36 -1.687679 2 C dxz 23 1.594609 2 C pz
Vector 415 Occ=0.000000D+00 E= 4.960810D+00
MO Center= 5.4D-01, -4.1D-02, -8.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.976682 7 C s 162 -4.429513 7 C dxz
133 -3.986955 6 C dxz 117 -3.638179 6 C s
175 -3.641052 8 C s 36 3.527119 2 C dxz
65 3.342410 3 C dxz 20 2.816128 2 C s
78 2.815828 4 C s 194 2.643589 8 C dzz
Vector 416 Occ=0.000000D+00 E= 4.977744D+00
MO Center= 5.9D-01, 2.2D-02, -9.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.399898 7 C s 208 -1.995108 9 C s
412 1.526759 18 O s 325 1.512026 15 O s
270 1.361313 13 N pz 383 -1.266206 17 O s
296 -1.251297 14 O s 355 -1.242381 16 N px
150 1.190842 7 C s 279 -1.167971 13 N dxz
Vector 417 Occ=0.000000D+00 E= 4.982371D+00
MO Center= -2.8D-01, 8.6D-04, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.873755 13 N pz 296 -1.827966 14 O s
383 1.818390 17 O s 325 1.740585 15 O s
412 -1.728204 18 O s 355 1.710369 16 N px
50 1.416836 3 C px 151 1.348594 7 C px
20 -1.286174 2 C s 78 1.284777 4 C s
Vector 418 Occ=0.000000D+00 E= 4.988848D+00
MO Center= -9.1D-01, 5.2D-02, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 2.375870 14 O s 383 -2.375752 17 O s
270 -1.923219 13 N pz 325 -1.895382 15 O s
412 1.893857 18 O s 355 -1.567790 16 N px
356 1.538723 16 N py 269 -1.463058 13 N py
50 -1.361559 3 C px 123 -1.304995 6 C py
Vector 419 Occ=0.000000D+00 E= 4.992877D+00
MO Center= -1.8D+00, 3.9D-02, 3.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -1.166123 19 N py 208 1.145600 9 C s
464 1.121958 20 O py 493 1.074489 21 O py
55 1.033090 3 C py 460 -0.901265 20 O py
489 -0.862426 21 O py 468 -0.851160 20 O py
497 -0.819012 21 O py 472 0.648667 20 O py
Vector 420 Occ=0.000000D+00 E= 5.009078D+00
MO Center= -7.2D-01, 1.1D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 1.962752 20 O s 499 -1.964032 21 O s
27 1.952110 2 C pz 83 1.842363 4 C px
50 -1.775345 3 C px 442 -1.696873 19 N px
151 1.664530 7 C px 20 1.518942 2 C s
78 -1.518421 4 C s 122 -1.395583 6 C px
Vector 421 Occ=0.000000D+00 E= 5.028141D+00
MO Center= 2.1D-01, 4.2D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.273204 8 C px 267 -1.851101 13 N s
354 1.846169 16 N s 124 1.807411 6 C pz
122 1.491487 6 C px 442 -1.481110 19 N px
118 -1.450740 6 C px 178 -1.399332 8 C pz
470 1.373555 20 O s 499 -1.373240 21 O s
Vector 422 Occ=0.000000D+00 E= 5.036308D+00
MO Center= 5.1D-01, 3.7D-01, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.754801 9 C s 153 3.431490 7 C pz
150 -2.862903 7 C s 53 -2.734416 3 C s
151 -2.154647 7 C px 49 1.974977 3 C s
85 1.370209 4 C pz 121 1.328246 6 C s
179 1.327358 8 C s 146 -1.305262 7 C s
Vector 423 Occ=0.000000D+00 E= 5.049988D+00
MO Center= -1.1D+00, 8.6D-02, 1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.290549 19 N px 470 -4.235231 20 O s
499 4.235265 21 O s 85 2.814777 4 C pz
25 2.745532 2 C px 444 2.655221 19 N pz
180 -2.564112 8 C px 124 -2.401508 6 C pz
54 -2.021095 3 C px 20 -1.270106 2 C s
Vector 424 Occ=0.000000D+00 E= 5.053847D+00
MO Center= 5.6D-01, -2.2D-01, -9.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.968872 13 N s 354 2.968753 16 N s
133 2.261706 6 C dxz 208 2.247291 9 C s
124 2.172558 6 C pz 180 -2.156497 8 C px
176 2.004886 8 C px 149 1.830457 7 C pz
36 -1.648915 2 C dxz 120 -1.647319 6 C pz
Vector 425 Occ=0.000000D+00 E= 5.056382D+00
MO Center= 1.4D-01, -1.8D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.831778 6 C pz 267 1.835799 13 N s
354 1.828324 16 N s 56 1.705616 3 C pz
180 -1.689054 8 C px 204 -1.555976 9 C s
208 1.416449 9 C s 437 -1.308489 19 N s
263 -1.277467 13 N s 350 -1.273500 16 N s
Vector 426 Occ=0.000000D+00 E= 5.075328D+00
MO Center= 8.8D-01, -4.8D-01, -1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.722248 13 N s 354 -3.718194 16 N s
180 -2.268478 8 C px 124 -2.129927 6 C pz
120 1.947638 6 C pz 263 -1.945161 13 N s
350 1.942441 16 N s 296 -1.852553 14 O s
383 1.851553 17 O s 20 1.730503 2 C s
Vector 427 Occ=0.000000D+00 E= 5.096054D+00
MO Center= 7.1D-01, 2.0D-02, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.054583 6 C dxz 189 -1.887612 8 C dxx
118 -1.535320 6 C px 147 -1.518482 7 C px
136 1.477824 6 C dzz 25 1.438398 2 C px
143 -1.391781 7 C px 178 -1.346266 8 C pz
264 -1.328021 13 N px 92 -1.285052 4 C dxx
Vector 428 Occ=0.000000D+00 E= 5.110922D+00
MO Center= -1.0D+00, 1.3D-02, 1.6D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.741036 9 C s 153 4.534135 7 C pz
441 -4.002550 19 N s 53 -3.214327 3 C s
151 -2.832272 7 C px 150 -2.441972 7 C s
162 2.170850 7 C dxz 437 2.090777 19 N s
65 1.822037 3 C dxz 133 1.827120 6 C dxz
Vector 429 Occ=0.000000D+00 E= 5.131718D+00
MO Center= 5.4D-01, -4.2D-02, -8.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.457302 9 C s 162 -5.396333 7 C dxz
133 -4.391785 6 C dxz 65 4.169972 3 C dxz
441 -3.740582 19 N s 36 3.601310 2 C dxz
194 3.588865 8 C dzz 53 -3.502910 3 C s
153 3.328646 7 C pz 20 3.163390 2 C s
Vector 430 Occ=0.000000D+00 E= 5.136314D+00
MO Center= 9.5D-01, 7.6D-02, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -3.546417 16 N s 267 3.528685 13 N s
350 2.048909 16 N s 263 -2.021368 13 N s
325 -1.934989 15 O s 412 1.932165 18 O s
180 -1.719832 8 C px 176 1.622291 8 C px
120 1.428057 6 C pz 124 -1.391078 6 C pz
Vector 431 Occ=0.000000D+00 E= 5.163797D+00
MO Center= 4.7D-01, -1.4D-01, -7.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.612490 13 N s 350 2.607337 16 N s
208 2.582172 9 C s 437 2.575332 19 N s
267 -1.935569 13 N s 354 -1.929137 16 N s
65 -1.736853 3 C dxz 16 1.727461 2 C s
74 1.726563 4 C s 142 1.683246 7 C s
Vector 432 Occ=0.000000D+00 E= 5.264407D+00
MO Center= 4.5D-02, -5.8D-02, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.666843 13 N s 350 -3.667466 16 N s
267 -2.925473 13 N s 354 2.924109 16 N s
94 2.775219 4 C dxz 77 2.631735 4 C pz
17 2.527246 2 C px 46 2.423999 3 C px
191 2.377223 8 C dxz 133 -1.900937 6 C dxz
Vector 433 Occ=0.000000D+00 E= 5.270034D+00
MO Center= 6.9D-01, 7.8D-02, -1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.568749 13 N s 350 -3.561808 16 N s
267 -2.608259 13 N s 354 2.603934 16 N s
191 -2.574982 8 C dxz 143 2.517173 7 C px
178 2.491988 8 C pz 120 -2.401746 6 C pz
147 2.368645 7 C px 114 2.325899 6 C px
Vector 434 Occ=0.000000D+00 E= 5.303567D+00
MO Center= -8.4D-01, 3.4D-03, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 10.129141 19 N s 52 -4.381171 3 C pz
146 4.315269 7 C s 45 -3.744711 3 C s
263 -3.718742 13 N s 350 -3.722890 16 N s
149 3.480382 7 C pz 20 -3.435014 2 C s
65 -3.418672 3 C dxz 78 -3.432020 4 C s
Vector 435 Occ=0.000000D+00 E= 5.336052D+00
MO Center= 4.0D-01, -2.3D-02, -6.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.107504 13 N dxz 191 1.665449 8 C dxz
270 1.363658 13 N pz 296 -1.279821 14 O s
383 1.282069 17 O s 278 1.194269 13 N dxy
355 1.151146 16 N px 368 1.152803 16 N dyz
325 1.137818 15 O s 412 -1.138848 18 O s
Vector 436 Occ=0.000000D+00 E= 5.387528D+00
MO Center= 7.3D-01, -2.9D-01, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.650037 7 C s 204 -2.638769 9 C s
191 1.860877 8 C dxz 437 1.844781 19 N s
279 1.685750 13 N dxz 142 -1.642688 7 C s
441 -1.428016 19 N s 263 -1.323145 13 N s
350 -1.326739 16 N s 131 1.306130 6 C dxx
Vector 437 Occ=0.000000D+00 E= 5.427889D+00
MO Center= 6.8D-01, -6.6D-02, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.475238 13 N s 350 -3.463924 16 N s
120 -2.840428 6 C pz 176 -2.840451 8 C px
264 -2.328570 13 N px 366 -1.947740 16 N dxz
353 -1.894194 16 N pz 20 -1.626479 2 C s
78 1.615929 4 C s 171 -1.417033 8 C s
Vector 438 Occ=0.000000D+00 E= 5.442170D+00
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.376032 7 C s 117 3.327794 6 C s
162 3.324716 7 C dxz 175 3.324789 8 C s
149 -3.177219 7 C pz 133 3.083866 6 C dxz
204 -3.032613 9 C s 20 -2.841054 2 C s
78 -2.850855 4 C s 176 -2.780743 8 C px
Vector 439 Occ=0.000000D+00 E= 5.480617D+00
MO Center= -1.6D+00, 3.6D-02, 2.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.129616 3 C dxz 453 -3.871397 19 N dxz
208 -2.762177 9 C s 52 -2.632477 3 C pz
146 2.606954 7 C s 440 -2.513287 19 N pz
49 1.845635 3 C s 50 1.624308 3 C px
438 1.555544 19 N px 56 -1.538671 3 C pz
Vector 440 Occ=0.000000D+00 E= 5.594718D+00
MO Center= -1.3D+00, 3.7D-02, 2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.873321 2 C dxz 63 -2.869146 3 C dxx
65 2.861369 3 C dxz 68 2.868260 3 C dzz
20 -2.602933 2 C s 78 2.591457 4 C s
16 2.395734 2 C s 74 -2.391508 4 C s
92 -2.284452 4 C dxx 451 -2.190065 19 N dxx
Vector 441 Occ=0.000000D+00 E= 6.209042D+00
MO Center= 6.7D-01, -5.3D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.001202 13 N s 350 2.008823 16 N s
208 1.503509 9 C s 259 -1.431303 13 N s
346 -1.437098 16 N s 146 1.379741 7 C s
49 -1.354964 3 C s 153 1.224825 7 C pz
282 -1.160782 13 N dzz 117 -1.051625 6 C s
Vector 442 Occ=0.000000D+00 E= 6.216293D+00
MO Center= 6.9D-01, -3.5D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.913864 13 N s 350 -1.905594 16 N s
259 -1.425479 13 N s 346 1.419749 16 N s
282 -1.165326 13 N dzz 367 0.965690 16 N dyy
280 -0.933667 13 N dyy 364 0.922184 16 N dxx
281 -0.896255 13 N dyz 376 -0.868096 17 O px
Vector 443 Occ=0.000000D+00 E= 6.304475D+00
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.817564 3 C dxz 63 2.228284 3 C dxx
97 -1.993383 4 C dzz 453 -1.999898 19 N dxz
208 -1.927451 9 C s 451 -1.923001 19 N dxx
437 1.913384 19 N s 16 -1.793941 2 C s
74 -1.796386 4 C s 433 -1.714969 19 N s
Vector 444 Occ=0.000000D+00 E= 6.375448D+00
MO Center= 6.3D-01, -5.6D-02, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.353141 13 N pz 348 -1.208897 16 N py
261 1.182161 13 N py 279 1.162962 13 N dxz
296 -1.117090 14 O s 383 1.096869 17 O s
347 1.069531 16 N px 325 1.007795 15 O s
412 -0.987188 18 O s 394 -0.936350 17 O dxy
Vector 445 Occ=0.000000D+00 E= 6.375953D+00
MO Center= 6.5D-01, -3.1D-02, -1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.363769 13 N pz 348 1.266367 16 N py
279 1.225552 13 N dxz 208 1.197291 9 C s
261 1.185099 13 N py 347 -1.145809 16 N px
412 1.045916 18 O s 325 1.025315 15 O s
394 1.003260 17 O dxy 383 -0.995283 17 O s
Vector 446 Occ=0.000000D+00 E= 6.391669D+00
MO Center= -1.7D+00, 3.8D-02, 2.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -2.148027 19 N px 50 2.061289 3 C px
438 -1.646040 19 N px 470 1.540568 20 O s
499 -1.538750 21 O s 492 -1.506542 21 O px
20 -1.345888 2 C s 78 1.347362 4 C s
436 -1.332818 19 N pz 509 -1.305458 21 O dxx
Vector 447 Occ=0.000000D+00 E= 6.687447D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.370205 21 O dyz 475 1.303845 20 O dxy
513 -0.661325 21 O dyz 481 -0.619036 20 O dxy
478 -0.428365 20 O dyz 484 0.226253 20 O dyz
504 0.196058 21 O dxy 383 0.194928 17 O s
296 -0.190607 14 O s 270 0.159057 13 N pz
Vector 448 Occ=0.000000D+00 E= 6.710787D+00
MO Center= -1.9D+00, 4.0D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.328325 21 O dyz 475 -1.040136 20 O dxy
478 0.917936 20 O dyz 513 -0.685004 21 O dyz
152 -0.563464 7 C py 481 0.553603 20 O dxy
123 0.500285 6 C py 181 0.498894 8 C py
484 -0.438248 20 O dyz 412 -0.378591 18 O s
Vector 449 Occ=0.000000D+00 E= 6.720448D+00
MO Center= 5.4D-01, 3.4D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.094859 3 C s 146 -1.962404 7 C s
208 1.577409 9 C s 204 1.385224 9 C s
20 -0.963917 2 C s 78 -0.964579 4 C s
53 -0.780582 3 C s 267 0.776457 13 N s
354 0.776107 16 N s 150 -0.754004 7 C s
Vector 450 Occ=0.000000D+00 E= 6.731566D+00
MO Center= 4.8D-01, 4.3D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.620307 3 C px 81 1.533764 4 C pz
21 1.507189 2 C px 118 -1.280030 6 C px
178 -1.078818 8 C pz 52 1.002773 3 C pz
20 -0.909808 2 C s 78 0.910981 4 C s
147 -0.837010 7 C px 263 0.802772 13 N s
Vector 451 Occ=0.000000D+00 E= 6.763594D+00
MO Center= 7.2D-01, -2.3D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.774284 2 C s 78 -0.776770 4 C s
266 0.732649 13 N pz 417 0.714782 18 O dxy
178 -0.668098 8 C pz 418 -0.607691 18 O dxz
351 0.599215 16 N px 321 0.595115 15 O s
408 -0.595685 18 O s 330 0.584662 15 O dxy
Vector 452 Occ=0.000000D+00 E= 6.775632D+00
MO Center= 9.2D-01, -4.1D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.674189 9 C s 204 2.121032 9 C s
150 -1.896354 7 C s 153 1.883952 7 C pz
53 -1.776637 3 C s 151 -1.155032 7 C px
178 1.152716 8 C pz 118 -1.096980 6 C px
20 -1.047682 2 C s 78 -1.045285 4 C s
Vector 453 Occ=0.000000D+00 E= 6.791957D+00
MO Center= 1.9D-01, 5.0D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.006374 3 C s 267 -1.918544 13 N s
354 -1.914807 16 N s 20 -1.424481 2 C s
78 -1.430020 4 C s 117 1.423387 6 C s
175 1.421624 8 C s 52 -0.960596 3 C pz
441 -0.955403 19 N s 146 0.853086 7 C s
Vector 454 Occ=0.000000D+00 E= 6.797488D+00
MO Center= 5.5D-01, 2.3D-01, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.055727 13 N s 354 -2.057607 16 N s
81 -1.512405 4 C pz 50 -1.433882 3 C px
21 -1.279034 2 C px 120 -1.200442 6 C pz
176 -0.972023 8 C px 52 -0.891051 3 C pz
23 0.819849 2 C pz 263 0.813858 13 N s
Vector 455 Occ=0.000000D+00 E= 6.807230D+00
MO Center= -1.5D+00, 6.1D-02, 2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.801573 7 C s 117 -2.036251 6 C s
175 -2.031273 8 C s 441 1.805026 19 N s
208 -1.296761 9 C s 176 1.179096 8 C px
149 1.158325 7 C pz 120 -0.983250 6 C pz
52 -0.937782 3 C pz 65 0.834970 3 C dxz
Vector 456 Occ=0.000000D+00 E= 6.810524D+00
MO Center= 8.8D-01, -5.8D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.293318 6 C px 354 1.150031 16 N s
267 -1.134482 13 N s 178 1.029834 8 C pz
205 0.903449 9 C px 331 0.856343 15 O dxz
176 0.801075 8 C px 147 0.746957 7 C px
21 -0.695591 2 C px 350 0.657228 16 N s
Vector 457 Occ=0.000000D+00 E= 6.833327D+00
MO Center= 8.3D-01, -5.3D-01, -1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.563842 9 C s 204 3.780432 9 C s
150 -1.991137 7 C s 53 -1.875511 3 C s
78 1.426215 4 C s 20 1.361432 2 C s
149 1.351512 7 C pz 267 -1.213151 13 N s
354 -1.206282 16 N s 120 -1.137369 6 C pz
Vector 458 Occ=0.000000D+00 E= 6.837530D+00
MO Center= -1.5D+00, -2.5D-03, 2.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.793361 2 C s 78 -3.767125 4 C s
50 -2.323809 3 C px 438 1.918903 19 N px
175 -1.619623 8 C s 117 1.605684 6 C s
52 -1.437437 3 C pz 120 1.429929 6 C pz
466 -1.340954 20 O s 495 1.345079 21 O s
Vector 459 Occ=0.000000D+00 E= 6.890215D+00
MO Center= -1.9D+00, 4.3D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.399791 21 O dxy 478 1.336641 20 O dyz
510 -1.013222 21 O dxy 484 -0.960782 20 O dyz
452 -0.707372 19 N dxy 455 -0.434984 19 N dyz
475 0.436425 20 O dxy 481 -0.334294 20 O dxy
78 0.243192 4 C s 64 0.228984 3 C dxy
Vector 460 Occ=0.000000D+00 E= 6.919244D+00
MO Center= 7.5D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.334515 3 C s 204 1.162955 9 C s
133 0.925141 6 C dxz 162 0.834507 7 C dxz
208 0.821029 9 C s 146 -0.660697 7 C s
331 0.662596 15 O dxz 418 0.573616 18 O dxz
330 -0.568509 15 O dxy 420 0.554938 18 O dyz
Vector 461 Occ=0.000000D+00 E= 6.922923D+00
MO Center= 6.5D-01, 8.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.135378 6 C s 175 -1.137630 8 C s
81 0.911757 4 C pz 50 0.888780 3 C px
21 0.800821 2 C px 331 0.567299 15 O dxz
301 0.559541 14 O dxy 52 0.550898 3 C pz
387 0.529848 17 O dxx 147 0.491709 7 C px
Vector 462 Occ=0.000000D+00 E= 6.927508D+00
MO Center= -1.8D+00, 3.1D-02, 3.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.350461 21 O dxy 478 -1.057500 20 O dyz
475 -0.931611 20 O dxy 510 -0.927054 21 O dxy
484 0.726023 20 O dyz 481 0.642058 20 O dxy
439 0.543530 19 N py 507 0.362733 21 O dyz
455 0.319389 19 N dyz 55 0.309575 3 C py
Vector 463 Occ=0.000000D+00 E= 6.952518D+00
MO Center= 7.1D-01, -3.7D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.473521 7 C s 178 1.536539 8 C pz
118 -1.480323 6 C px 78 -1.301009 4 C s
20 -1.280748 2 C s 266 -0.701226 13 N pz
351 0.580953 16 N px 208 0.549485 9 C s
120 0.515841 6 C pz 418 0.513996 18 O dxz
Vector 464 Occ=0.000000D+00 E= 6.954728D+00
MO Center= 7.3D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.565063 8 C pz 20 2.437724 2 C s
78 -2.425194 4 C s 147 -2.288268 7 C px
118 -2.182853 6 C px 149 -1.417744 7 C pz
120 1.340454 6 C pz 81 0.806639 4 C pz
23 -0.739976 2 C pz 266 0.644173 13 N pz
Vector 465 Occ=0.000000D+00 E= 7.010163D+00
MO Center= -1.3D+00, 3.5D-02, 2.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
505 1.233285 21 O dxz 438 1.032956 19 N px
511 -0.875884 21 O dxz 50 -0.793873 3 C px
476 -0.786516 20 O dxz 466 -0.644857 20 O s
440 0.641057 19 N pz 495 0.644079 21 O s
20 0.584760 2 C s 78 -0.578794 4 C s
Vector 466 Occ=0.000000D+00 E= 7.021750D+00
MO Center= 2.2D-01, -8.4D-02, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.338348 2 C s 78 -2.333560 4 C s
178 -2.195609 8 C pz 147 -1.819340 7 C px
118 -1.664302 6 C px 120 1.575183 6 C pz
149 -1.126602 7 C pz 23 -1.031776 2 C pz
81 0.906413 4 C pz 79 -0.696992 4 C px
Vector 467 Occ=0.000000D+00 E= 7.028505D+00
MO Center= 6.7D-01, 3.2D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.800915 7 C s 20 -2.136101 2 C s
78 -2.145430 4 C s 178 1.997418 8 C pz
118 -1.782476 6 C px 120 0.929320 6 C pz
23 0.872270 2 C pz 49 0.780653 3 C s
204 -0.782601 9 C s 52 -0.730196 3 C pz
Vector 468 Occ=0.000000D+00 E= 7.122759D+00
MO Center= 6.7D-01, -8.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.659621 7 C s 264 1.243925 13 N px
263 -1.075403 13 N s 350 -1.078484 16 N s
353 -1.047321 16 N pz 176 0.991993 8 C px
118 -0.949018 6 C px 389 -0.692737 17 O dxz
351 -0.686970 16 N px 149 0.682287 7 C pz
Vector 469 Occ=0.000000D+00 E= 7.137419D+00
MO Center= 7.3D-01, -2.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 -1.842727 13 N s 350 1.842113 16 N s
120 1.806963 6 C pz 176 1.529126 8 C px
264 1.504639 13 N px 147 -1.400332 7 C px
20 1.382430 2 C s 78 -1.379860 4 C s
353 1.238725 16 N pz 178 -0.983766 8 C pz
Vector 470 Occ=0.000000D+00 E= 7.180843D+00
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.649191 19 N s 52 -2.997341 3 C pz
146 2.675920 7 C s 440 -2.298124 19 N pz
20 -2.123147 2 C s 78 -2.122851 4 C s
50 1.854531 3 C px 441 1.749937 19 N s
118 -1.710559 6 C px 178 1.519185 8 C pz
Vector 471 Occ=0.000000D+00 E= 7.358985D+00
MO Center= 1.0D-01, -3.8D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.085423 15 O s 408 3.099104 18 O s
208 -2.759808 9 C s 466 1.781579 20 O s
495 1.786496 21 O s 441 1.693187 19 N s
153 -1.667109 7 C pz 53 1.428918 3 C s
437 -1.371145 19 N s 353 1.343130 16 N pz
Vector 472 Occ=0.000000D+00 E= 7.363235D+00
MO Center= 9.1D-01, -3.3D-01, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.368598 15 O s 408 -3.321728 18 O s
292 -2.235745 14 O s 379 2.134237 17 O s
266 1.810222 13 N pz 265 1.655517 13 N py
352 -1.653703 16 N py 353 -1.285814 16 N pz
351 1.243097 16 N px 411 -1.206799 18 O pz
Vector 473 Occ=0.000000D+00 E= 7.364006D+00
MO Center= -1.2D-01, 3.3D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 3.282264 17 O s 292 3.220227 14 O s
208 -2.231273 9 C s 146 -1.812078 7 C s
495 1.619987 21 O s 466 1.604814 20 O s
351 1.563594 16 N px 266 -1.415572 13 N pz
153 -1.408151 7 C pz 267 1.414037 13 N s
Vector 474 Occ=0.000000D+00 E= 7.378863D+00
MO Center= -4.4D-01, -5.7D-02, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.437182 19 N s 495 2.151981 21 O s
466 2.132366 20 O s 208 -1.920572 9 C s
321 -1.791992 15 O s 408 -1.794733 18 O s
146 1.701275 7 C s 153 -1.638314 7 C pz
52 -1.619397 3 C pz 292 -1.622823 14 O s
Vector 475 Occ=0.000000D+00 E= 7.392359D+00
MO Center= 5.4D-01, 2.0D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 3.067078 14 O s 379 -3.070417 17 O s
267 2.675662 13 N s 354 -2.678007 16 N s
264 -1.877782 13 N px 120 -1.834801 6 C pz
176 -1.772985 8 C px 117 1.650496 6 C s
175 -1.648434 8 C s 20 -1.638451 2 C s
Vector 476 Occ=0.000000D+00 E= 7.428367D+00
MO Center= -1.8D+00, 4.8D-02, 2.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 5.284894 20 O s 495 -5.270997 21 O s
438 -4.712251 19 N px 50 4.396036 3 C px
20 -3.602387 2 C s 78 3.595244 4 C s
440 -2.920736 19 N pz 52 2.715224 3 C pz
21 2.078249 2 C px 496 -2.082529 21 O px
Vector 477 Occ=0.000000D+00 E= 8.541997D+00
MO Center= -1.6D-01, 1.5D-02, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.621827 2 C s 74 3.621561 4 C s
49 3.473126 3 C s 142 3.085228 7 C s
267 -2.873046 13 N s 354 -2.873444 16 N s
117 2.704065 6 C s 175 2.703737 8 C s
45 2.618842 3 C s 208 -2.281696 9 C s
Vector 478 Occ=0.000000D+00 E= 8.651960D+00
MO Center= 3.7D-02, 9.0D-03, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 4.336210 7 C s 49 -3.440603 3 C s
45 -3.136072 3 C s 441 2.706377 19 N s
146 2.632181 7 C s 16 -2.129784 2 C s
74 -2.130137 4 C s 113 2.103326 6 C s
171 2.101588 8 C s 157 -2.053119 7 C dyy
Vector 479 Occ=0.000000D+00 E= 8.662539D+00
MO Center= -9.6D-02, 1.5D-02, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.401456 2 C s 74 -3.402171 4 C s
267 -3.265168 13 N s 354 3.265560 16 N s
113 -3.227736 6 C s 171 3.228150 8 C s
117 -3.207886 6 C s 175 3.208535 8 C s
180 2.467823 8 C px 20 2.179441 2 C s
Vector 480 Occ=0.000000D+00 E= 8.819744D+00
MO Center= 1.4D+00, 5.8D-02, -2.2D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.228254 9 C s 204 8.771559 9 C s
200 5.884066 9 C s 150 -5.490685 7 C s
53 -4.924349 3 C s 153 3.641170 7 C pz
212 -3.088041 9 C dxx 215 -3.099398 9 C dyy
217 -3.078890 9 C dzz 218 -2.780939 9 C dxx
Vector 481 Occ=0.000000D+00 E= 8.876948D+00
MO Center= -9.3D-02, 1.7D-02, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.773313 3 C s 146 6.509039 7 C s
117 -3.757179 6 C s 175 -3.725956 8 C s
45 3.445564 3 C s 441 -2.942729 19 N s
204 -2.922507 9 C s 142 2.688185 7 C s
20 -2.504635 2 C s 78 -2.472638 4 C s
Vector 482 Occ=0.000000D+00 E= 8.882826D+00
MO Center= -9.9D-02, 1.7D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.077052 2 C s 78 -5.093220 4 C s
117 5.018605 6 C s 175 -5.043615 8 C s
16 2.862343 2 C s 74 -2.871457 4 C s
113 2.834565 6 C s 171 -2.845028 8 C s
92 1.732521 4 C dxx 189 1.704809 8 C dxx
Vector 483 Occ=0.000000D+00 E= 9.011683D+00
MO Center= -5.2D-02, 1.6D-02, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.583884 3 C s 146 7.447383 7 C s
20 7.353931 2 C s 78 7.353990 4 C s
117 -7.293451 6 C s 175 -7.293420 8 C s
204 -2.264577 9 C s 16 2.161734 2 C s
74 2.161174 4 C s 45 -2.071649 3 C s
Vector 484 Occ=0.000000D+00 E= 1.267005D+01
MO Center= -8.9D-01, 1.6D-02, 1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 6.191842 19 N s 433 5.563779 19 N s
208 -3.587155 9 C s 350 -2.849053 16 N s
263 -2.828222 13 N s 346 -2.750083 16 N s
259 -2.730528 13 N s 448 -2.677276 19 N dyy
445 -2.653636 19 N dxx 450 -2.666008 19 N dzz
Vector 485 Occ=0.000000D+00 E= 1.267640D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.171901 13 N s 350 -5.167690 16 N s
259 4.779450 13 N s 346 -4.775578 16 N s
271 -2.293195 13 N dxx 274 -2.290899 13 N dyy
276 -2.279615 13 N dzz 358 2.282991 16 N dxx
361 2.288442 16 N dyy 363 2.286743 16 N dzz
Vector 486 Occ=0.000000D+00 E= 1.268407D+01
MO Center= -9.1D-02, -9.7D-03, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.315363 19 N s 263 4.209949 13 N s
350 4.200422 16 N s 259 3.958608 13 N s
346 3.949996 16 N s 433 3.817471 19 N s
271 -1.888621 13 N dxx 274 -1.890828 13 N dyy
276 -1.882944 13 N dzz 358 -1.880738 16 N dxx
Vector 487 Occ=0.000000D+00 E= 1.775131D+01
MO Center= 6.9D-01, 3.5D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -4.643256 16 N s 267 4.617527 13 N s
288 3.993272 14 O s 375 -4.011290 17 O s
292 3.823437 14 O s 379 -3.840314 17 O s
317 3.548614 15 O s 404 -3.563149 18 O s
321 3.265800 15 O s 408 -3.280051 18 O s
Vector 488 Occ=0.000000D+00 E= 1.776130D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.704251 13 N s 354 4.679856 16 N s
288 4.010762 14 O s 375 3.990546 17 O s
292 3.781080 14 O s 379 3.761494 17 O s
317 3.530298 15 O s 404 3.513271 18 O s
321 3.339862 15 O s 408 3.324115 18 O s
Vector 489 Occ=0.000000D+00 E= 1.779418D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.318332 19 N s 462 5.314726 20 O s
491 5.319281 21 O s 466 5.125825 20 O s
495 5.131437 21 O s 470 -4.538242 20 O s
499 -4.549320 21 O s 208 3.476252 9 C s
153 2.992351 7 C pz 56 -2.924115 3 C pz
Vector 490 Occ=0.000000D+00 E= 1.795580D+01
MO Center= 7.8D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -4.782031 15 O s 412 -4.784205 18 O s
296 4.444236 14 O s 383 4.446610 17 O s
321 4.389367 15 O s 408 4.391854 18 O s
317 3.911428 15 O s 404 3.913265 18 O s
292 -3.890500 14 O s 379 -3.893713 17 O s
Vector 491 Occ=0.000000D+00 E= 1.797690D+01
MO Center= 7.7D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.598047 15 O s 412 -5.597437 18 O s
296 -5.074256 14 O s 383 5.074011 17 O s
321 -4.442282 15 O s 408 4.441452 18 O s
292 3.908193 14 O s 317 -3.898978 15 O s
379 -3.908224 17 O s 404 3.898272 18 O s
Vector 492 Occ=0.000000D+00 E= 1.798557D+01
MO Center= -1.9D+00, 3.9D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.876059 20 O s 499 -7.871334 21 O s
466 -6.167071 20 O s 495 6.160656 21 O s
442 -5.521029 19 N px 462 -5.189030 20 O s
491 5.182375 21 O s 444 -3.417361 19 N pz
474 2.349648 20 O dxx 477 2.351350 20 O dyy
Vector 493 Occ=0.000000D+00 E= 3.518322D+01
MO Center= 1.5D-02, 1.5D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.165924 6 C s 175 6.164769 8 C s
49 5.129414 3 C s 16 3.733220 2 C s
74 3.732376 4 C s 142 3.253824 7 C s
267 -3.131987 13 N s 354 -3.132591 16 N s
194 -2.531726 8 C dzz 131 -2.177162 6 C dxx
Vector 494 Occ=0.000000D+00 E= 3.570771D+01
MO Center= 1.0D+00, 4.4D-02, -1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.092702 9 C s 208 7.930529 9 C s
146 -7.684639 7 C s 200 4.140541 9 C s
196 -3.898197 9 C s 150 -3.851597 7 C s
53 -3.632031 3 C s 49 -3.386109 3 C s
218 -3.025514 9 C dxx 221 -2.916627 9 C dyy
Vector 495 Occ=0.000000D+00 E= 3.597151D+01
MO Center= -3.4D-01, 2.6D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.193490 2 C s 78 -5.192969 4 C s
117 3.872569 6 C s 175 -3.875359 8 C s
16 3.618576 2 C s 74 -3.619882 4 C s
12 -2.992588 2 C s 70 2.993608 4 C s
92 2.528083 4 C dxx 39 -2.468781 2 C dzz
Vector 496 Occ=0.000000D+00 E= 3.607194D+01
MO Center= 4.0D-01, 1.9D-02, -6.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.737170 9 C s 142 4.322762 7 C s
49 3.992305 3 C s 150 -4.003241 7 C s
20 -3.621956 2 C s 78 -3.621093 4 C s
146 3.443281 7 C s 200 3.430283 9 C s
204 3.181054 9 C s 53 -3.090120 3 C s
Vector 497 Occ=0.000000D+00 E= 3.631054D+01
MO Center= 1.1D-01, 7.8D-03, -2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.499200 6 C s 175 -5.306847 8 C s
113 4.082448 6 C s 171 -3.856969 8 C s
354 -3.717407 16 N s 267 3.515805 13 N s
109 -3.090574 6 C s 167 2.932050 8 C s
16 -2.607078 2 C s 136 -2.600636 6 C dzz
Vector 498 Occ=0.000000D+00 E= 3.631213D+01
MO Center= -3.6D-01, 1.8D-02, 6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.857833 3 C s 45 4.888810 3 C s
441 -4.397699 19 N s 41 -3.844263 3 C s
68 -2.964016 3 C dzz 142 -2.786000 7 C s
63 -2.749075 3 C dxx 66 -2.529877 3 C dyy
60 -2.451156 3 C dyy 78 -2.346089 4 C s
Vector 499 Occ=0.000000D+00 E= 3.677505D+01
MO Center= 5.9D-02, 9.8D-03, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.196113 6 C s 175 5.193696 8 C s
146 -4.688587 7 C s 20 -3.964403 2 C s
78 -3.965566 4 C s 208 -3.462515 9 C s
16 -3.359074 2 C s 74 -3.357452 4 C s
113 3.240211 6 C s 171 3.238903 8 C s
Vector 500 Occ=0.000000D+00 E= 5.098734D+01
MO Center= -9.8D-01, 1.8D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 7.205658 19 N s 433 4.610779 19 N s
208 -4.325210 9 C s 429 -3.824476 19 N s
263 -2.877003 13 N s 350 -2.880622 16 N s
454 -2.395648 19 N dyy 456 -2.375600 19 N dzz
451 -2.309274 19 N dxx 153 -2.297766 7 C pz
Vector 501 Occ=0.000000D+00 E= 5.104370D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.889793 13 N s 350 -5.887329 16 N s
259 3.852317 13 N s 346 -3.850823 16 N s
255 -3.191304 13 N s 342 3.190027 16 N s
277 -2.030236 13 N dxx 369 2.023823 16 N dzz
364 1.953289 16 N dxx 282 -1.940494 13 N dzz
Vector 502 Occ=0.000000D+00 E= 5.124378D+01
MO Center= -3.5D-03, -1.3D-02, 4.2D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.048866 13 N s 350 5.049085 16 N s
437 4.768358 19 N s 259 3.321292 13 N s
346 3.321667 16 N s 433 2.893860 19 N s
255 -2.717039 13 N s 342 -2.717262 16 N s
429 -2.394602 19 N s 49 -1.909077 3 C s
Vector 503 Occ=0.000000D+00 E= 6.741965D+01
MO Center= 6.7D-01, 7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.103964 13 N s 354 -5.128599 16 N s
292 3.944485 14 O s 379 -3.958842 17 O s
296 -3.598320 14 O s 383 3.611058 17 O s
321 3.172833 15 O s 408 -3.183703 18 O s
288 2.803859 14 O s 375 -2.814253 17 O s
Vector 504 Occ=0.000000D+00 E= 6.748158D+01
MO Center= 6.7D-01, 7.8D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.296872 13 N s 354 5.274892 16 N s
292 3.927254 14 O s 379 3.910734 17 O s
321 3.241992 15 O s 408 3.229791 18 O s
296 -3.205023 14 O s 383 -3.189221 17 O s
325 -2.900504 15 O s 412 -2.890968 18 O s
Vector 505 Occ=0.000000D+00 E= 6.763993D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.318874 19 N s 466 5.206040 20 O s
495 5.206804 21 O s 470 -4.954777 20 O s
499 -4.959772 21 O s 208 4.159457 9 C s
462 3.671570 20 O s 491 3.671845 21 O s
153 3.512966 7 C pz 56 -3.289581 3 C pz
Vector 506 Occ=0.000000D+00 E= 6.821370D+01
MO Center= 7.9D-01, -1.8D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.481500 15 O s 412 5.483594 18 O s
296 -4.907693 14 O s 383 -4.910296 17 O s
321 -4.679686 15 O s 408 -4.682172 18 O s
292 3.936216 14 O s 379 3.939818 17 O s
270 2.872141 13 N pz 317 -2.782064 15 O s
Vector 507 Occ=0.000000D+00 E= 6.832608D+01
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.349699 15 O s 412 -6.354613 18 O s
296 -5.612745 14 O s 383 5.616743 17 O s
321 -4.671713 15 O s 408 4.675283 18 O s
292 3.941905 14 O s 379 -3.945059 17 O s
270 3.611817 13 N pz 356 -3.307002 16 N py
Vector 508 Occ=0.000000D+00 E= 6.834850D+01
MO Center= -1.8D+00, 3.5D-02, 2.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.826226 20 O s 499 -8.824410 21 O s
466 -6.346022 20 O s 495 6.343018 21 O s
442 -6.260162 19 N px 444 -3.874319 19 N pz
462 -3.556481 20 O s 491 3.554313 21 O s
458 3.094406 20 O s 487 -3.092615 21 O s
center of mass
--------------
x = -0.02904795 y = -0.00251739 z = 0.04663290
moments of inertia (a.u.)
------------------
3426.445362236575 192.860328214016 93.644246072825
192.860328214016 6484.648319476594 -65.761471139898
93.644246072825 -65.761471139898 3318.019522166676
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -58.000000 -58.000000 116.000000
1 1 0 0 0.343561 0.175050 0.175050 -0.006538
1 0 1 0 0.040936 0.018458 0.018458 0.004020
1 0 0 1 -0.547265 -0.272787 -0.272787 -0.001692
2 2 0 0 -80.810536 -852.813850 -852.813850 1624.817164
2 1 1 0 2.071080 49.353878 49.353878 -96.636675
2 1 0 1 -2.546414 31.421645 31.421645 -65.389705
2 0 2 0 -66.872765 -67.309665 -67.309665 67.746565
2 0 1 1 -2.060674 -16.966017 -16.966017 31.871360
2 0 0 2 -78.511784 -887.995514 -887.995514 1697.479244
Line search:
step= 1.00 grad=-1.2D-07 hess= 3.9D-07 energy= -885.341958 mode=accept
new step= 1.00 predicted energy= -885.341958
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.07768056 -0.03786570 2.32630829
2 C 6.0000 0.56397853 -0.02162681 1.37877637
3 C 6.0000 -0.81549908 0.02884258 1.32050095
4 C 6.0000 -1.48337491 0.08170028 0.11223346
5 H 1.0000 -2.55887861 0.14535858 0.07666601
6 C 6.0000 -0.73334226 0.05191730 -1.05094414
7 C 6.0000 0.66843260 -0.00645846 -1.08105153
8 C 6.0000 1.26786231 -0.04896779 0.18712979
9 C 6.0000 1.46129491 0.06052659 -2.35704240
10 H 1.0000 1.64913675 -0.94121830 -2.74135830
11 H 1.0000 0.92134839 0.60920996 -3.12222086
12 H 1.0000 2.42392993 0.53418649 -2.19241723
13 N 7.0000 2.74030555 -0.13795949 0.32090914
14 O 8.0000 3.25524041 0.51945767 1.21240701
15 O 8.0000 3.33008552 -0.88120429 -0.44911813
16 N 7.0000 -1.51275311 0.07643615 -2.31022654
17 O 8.0000 -2.48942798 0.80937495 -2.34175912
18 O 8.0000 -1.14110463 -0.65612146 -3.21490939
19 N 7.0000 -1.59256866 0.03755695 2.57723235
20 O 8.0000 -0.96259259 -0.00874313 3.62302720
21 O 8.0000 -2.80941023 0.09031361 2.48024085
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1100.6350963194
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0065383449 0.0040200101 -0.0016915114
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 116
Alpha electrons : 58
Beta electrons : 58
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: 514
number of shells: 206
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1009
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09255E-07
Largest S eigenvalue : 4.58235E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.09D-07 8.17D-07 9.22D-07 9.79D-07 2.94D-06 4.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Time after variat. SCF: 386.2
Time prior to 1st pass: 386.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247420
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -885.3419585807 -1.99D+03 6.73D-06 2.91D-06 397.3
d= 0,ls=0.0,diis 2 -885.3419560831 2.50D-06 5.21D-06 2.95D-05 408.2
d= 0,ls=0.0,diis 3 -885.3419588533 -2.77D-06 1.82D-07 1.39D-08 419.3
d= 0,ls=0.0,diis 4 -885.3419588537 -3.48D-10 1.10D-07 1.06D-08 430.2
Total DFT energy = -885.341958853658
One electron energy = -3391.783941104151
Coulomb energy = 1517.754675724083
Exchange-Corr. energy = -111.947789792942
Nuclear repulsion energy = 1100.635096319352
Numeric. integr. density = 116.000046389871
Total iterative time = 44.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920658D+01
MO Center= 3.3D+00, -8.8D-01, -4.5D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.552432 15 O s 313 0.463048 15 O s
325 -0.052254 15 O s 321 0.044067 15 O s
267 0.030736 13 N s
Vector 2 Occ=2.000000D+00 E=-1.920657D+01
MO Center= -1.1D+00, -6.6D-01, -3.2D+00, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.552425 18 O s 400 0.463042 18 O s
412 -0.052176 18 O s 408 0.044066 18 O s
354 0.030665 16 N s
Vector 3 Occ=2.000000D+00 E=-1.920617D+01
MO Center= -2.5D+00, 8.1D-01, -2.3D+00, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.552516 17 O s 371 0.463160 17 O s
383 -0.049285 17 O s 379 0.043013 17 O s
354 0.031160 16 N s
Vector 4 Occ=2.000000D+00 E=-1.920617D+01
MO Center= 3.3D+00, 5.2D-01, 1.2D+00, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.552524 14 O s 284 0.463167 14 O s
296 -0.049216 14 O s 292 0.043010 14 O s
267 0.031180 13 N s
Vector 5 Occ=2.000000D+00 E=-1.920205D+01
MO Center= -1.1D+00, -2.6D-03, 3.6D+00, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.535414 20 O s 458 0.448752 20 O s
486 -0.137138 21 O s 487 -0.114880 21 O s
470 -0.060049 20 O s 466 0.044806 20 O s
499 0.030528 21 O s 442 0.030372 19 N px
441 0.028035 19 N s
Vector 6 Occ=2.000000D+00 E=-1.920201D+01
MO Center= -2.7D+00, 8.4D-02, 2.6D+00, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.535409 21 O s 487 0.448780 21 O s
457 0.137117 20 O s 458 0.114992 20 O s
499 -0.051746 21 O s 441 0.047355 19 N s
495 0.042527 21 O s
Vector 7 Occ=2.000000D+00 E=-1.459914D+01
MO Center= 2.3D+00, -1.2D-01, 4.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.529500 13 N s 255 0.433241 13 N s
341 0.180052 16 N s 342 0.147297 16 N s
263 0.047664 13 N s
Vector 8 Occ=2.000000D+00 E=-1.459914D+01
MO Center= -1.1D+00, 5.4D-02, -2.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 0.529498 16 N s 342 0.433256 16 N s
254 -0.180045 13 N s 255 -0.147343 13 N s
350 0.047646 16 N s
Vector 9 Occ=2.000000D+00 E=-1.459736D+01
MO Center= -1.6D+00, 3.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.559276 19 N s 429 0.457630 19 N s
437 0.052371 19 N s 208 -0.025462 9 C s
Vector 10 Occ=2.000000D+00 E=-1.029921D+01
MO Center= -3.6D-01, 3.3D-02, -8.2D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.509574 6 C s 109 0.407913 6 C s
166 -0.244527 8 C s 167 -0.195700 8 C s
117 0.053917 6 C s 113 0.029527 6 C s
354 -0.028128 16 N s
Vector 11 Occ=2.000000D+00 E=-1.029920D+01
MO Center= 8.9D-01, -3.0D-02, -4.5D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.509459 8 C s 167 0.407875 8 C s
108 0.244287 6 C s 109 0.195621 6 C s
175 0.055683 8 C s 208 -0.029949 9 C s
171 0.029505 8 C s 267 -0.028945 13 N s
117 0.028130 6 C s
Vector 12 Occ=2.000000D+00 E=-1.029462D+01
MO Center= -8.2D-01, 2.9D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.565167 3 C s 41 0.452469 3 C s
49 0.072963 3 C s 441 -0.038239 19 N s
45 0.031597 3 C s
Vector 13 Occ=2.000000D+00 E=-1.028665D+01
MO Center= 6.7D-01, -6.4D-03, -1.1D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.565009 7 C s 138 0.452421 7 C s
142 0.042031 7 C s 146 0.030400 7 C s
Vector 14 Occ=2.000000D+00 E=-1.026530D+01
MO Center= -7.4D-01, 4.4D-02, 5.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.450849 4 C s 70 0.361011 4 C s
11 -0.340778 2 C s 12 -0.272864 2 C s
74 0.030662 4 C s
Vector 15 Occ=2.000000D+00 E=-1.026528D+01
MO Center= -1.8D-01, 1.6D-02, 9.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.450809 2 C s 12 0.361015 2 C s
69 0.340726 4 C s 70 0.272868 4 C s
16 0.040623 2 C s 74 0.033525 4 C s
117 0.028253 6 C s 175 0.025996 8 C s
Vector 16 Occ=2.000000D+00 E=-1.021761D+01
MO Center= 1.5D+00, 6.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.565217 9 C s 196 0.452751 9 C s
204 0.069690 9 C s 208 0.059542 9 C s
146 -0.041659 7 C s 200 0.032939 9 C s
150 -0.028269 7 C s 53 -0.025556 3 C s
Vector 17 Occ=2.000000D+00 E=-1.278518D+00
MO Center= 6.5D-01, -4.1D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.278975 16 N s 259 0.276938 13 N s
375 0.188702 17 O s 404 0.189494 18 O s
288 0.187291 14 O s 317 0.188116 15 O s
350 0.114735 16 N s 263 0.113795 13 N s
379 0.107959 17 O s 408 0.107839 18 O s
Vector 18 Occ=2.000000D+00 E=-1.278375D+00
MO Center= 6.9D-01, -4.3D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.276177 13 N s 346 -0.274120 16 N s
288 0.188777 14 O s 317 0.189211 15 O s
375 -0.187403 17 O s 404 -0.187795 18 O s
263 0.126508 13 N s 350 -0.125663 16 N s
292 0.110260 14 O s 321 0.109158 15 O s
Vector 19 Occ=2.000000D+00 E=-1.274734D+00
MO Center= -1.7D+00, 3.9D-02, 2.8D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.392336 19 N s 462 0.265377 20 O s
491 0.265234 21 O s 437 0.155969 19 N s
466 0.154341 20 O s 495 0.154244 21 O s
429 -0.140687 19 N s 441 0.105494 19 N s
208 -0.102521 9 C s 428 -0.093294 19 N s
Vector 20 Occ=2.000000D+00 E=-1.106170D+00
MO Center= 7.6D-01, -4.7D-02, -1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.256301 14 O s 317 -0.255974 15 O s
375 0.248578 17 O s 404 -0.248259 18 O s
321 -0.175161 15 O s 292 0.173356 14 O s
408 -0.169909 18 O s 379 0.168133 17 O s
262 0.117056 13 N pz 348 0.099557 16 N py
Vector 21 Occ=2.000000D+00 E=-1.106066D+00
MO Center= 6.1D-01, -4.1D-02, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 -0.256014 17 O s 404 0.256725 18 O s
288 0.248310 14 O s 317 -0.249001 15 O s
408 0.174543 18 O s 379 -0.173128 17 O s
321 -0.169266 15 O s 292 0.167923 14 O s
262 0.113424 13 N pz 348 -0.102628 16 N py
Vector 22 Occ=2.000000D+00 E=-1.102593D+00
MO Center= -1.8D+00, 3.9D-02, 2.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.353679 20 O s 491 -0.353781 21 O s
466 0.261411 20 O s 495 -0.261466 21 O s
434 0.181636 19 N px 430 0.128245 19 N px
458 -0.121055 20 O s 487 0.121089 21 O s
436 0.112399 19 N pz 492 -0.087073 21 O px
Vector 23 Occ=2.000000D+00 E=-9.687675D-01
MO Center= -3.9D-02, 1.2D-02, 6.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.215072 6 C s 171 0.215085 8 C s
45 0.205247 3 C s 142 0.201421 7 C s
16 0.187966 2 C s 74 0.187952 4 C s
146 0.087180 7 C s 20 0.081645 2 C s
78 0.081632 4 C s 109 -0.079402 6 C s
Vector 24 Occ=2.000000D+00 E=-8.870298D-01
MO Center= -3.0D-01, 1.8D-02, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294886 3 C s 142 -0.217158 7 C s
441 -0.154488 19 N s 113 -0.123685 6 C s
171 -0.123643 8 C s 200 -0.116872 9 C s
16 0.116227 2 C s 74 0.116224 4 C s
436 -0.111117 19 N pz 41 -0.109723 3 C s
Vector 25 Occ=2.000000D+00 E=-8.824013D-01
MO Center= 2.2D-01, 1.2D-04, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.258528 6 C s 171 -0.258539 8 C s
16 -0.164417 2 C s 74 0.164420 4 C s
267 0.158574 13 N s 354 -0.158544 16 N s
260 0.122153 13 N px 349 0.104379 16 N pz
288 0.102181 14 O s 375 -0.102176 17 O s
Vector 26 Occ=2.000000D+00 E=-8.027669D-01
MO Center= 5.3D-01, 3.5D-02, -8.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.281537 9 C s 142 0.220830 7 C s
208 0.215604 9 C s 204 0.125900 9 C s
433 0.110558 19 N s 196 -0.106534 9 C s
153 0.104062 7 C pz 53 -0.103136 3 C s
150 -0.102431 7 C s 16 -0.094516 2 C s
Vector 27 Occ=2.000000D+00 E=-7.706227D-01
MO Center= -2.1D-01, -9.7D-04, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.189899 19 N s 259 0.167493 13 N s
346 0.167489 16 N s 462 -0.126750 20 O s
491 -0.126755 21 O s 260 -0.120653 13 N px
208 0.118898 9 C s 436 -0.117092 19 N pz
317 -0.113279 15 O s 404 -0.113271 18 O s
Vector 28 Occ=2.000000D+00 E=-7.593846D-01
MO Center= -1.0D-01, -6.6D-03, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.279821 2 C s 74 -0.279823 4 C s
259 -0.146347 13 N s 346 0.146315 16 N s
46 0.111445 3 C px 116 -0.108079 6 C pz
317 0.107842 15 O s 404 -0.107814 18 O s
321 0.105864 15 O s 408 -0.105835 18 O s
Vector 29 Occ=2.000000D+00 E=-7.166760D-01
MO Center= 4.9D-01, 4.0D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.303607 9 C s 142 -0.189822 7 C s
433 -0.153245 19 N s 16 0.123388 2 C s
74 0.123394 4 C s 145 -0.108007 7 C pz
196 -0.107930 9 C s 114 -0.101997 6 C px
462 0.094998 20 O s 491 0.094988 21 O s
Vector 30 Occ=2.000000D+00 E=-6.407708D-01
MO Center= 5.0D-01, 2.5D-02, -8.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.209231 13 N s 346 -0.209018 16 N s
292 -0.181581 14 O s 379 0.181439 17 O s
288 -0.173165 14 O s 375 0.173018 17 O s
113 0.168214 6 C s 171 -0.168344 8 C s
321 -0.146035 15 O s 317 -0.145173 15 O s
Vector 31 Occ=2.000000D+00 E=-6.366799D-01
MO Center= -2.2D-01, -7.2D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 -0.197653 19 N s 45 0.186698 3 C s
208 0.175223 9 C s 466 0.152421 20 O s
495 0.152365 21 O s 321 -0.150458 15 O s
408 -0.150648 18 O s 259 0.148741 13 N s
346 0.149050 16 N s 462 0.148536 20 O s
Vector 32 Occ=2.000000D+00 E=-6.102873D-01
MO Center= -7.3D-01, 4.1D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.354186 9 C s 153 0.228056 7 C pz
466 0.190975 20 O s 495 0.190887 21 O s
53 -0.184403 3 C s 433 -0.175538 19 N s
462 0.174087 20 O s 491 0.174028 21 O s
150 -0.169615 7 C s 151 -0.141695 7 C px
Vector 33 Occ=2.000000D+00 E=-6.020262D-01
MO Center= 3.0D-01, -7.2D-02, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.121623 13 N pz 349 -0.108397 16 N pz
442 0.108274 19 N px 261 -0.107556 13 N py
348 0.106400 16 N py 174 0.105274 8 C pz
46 -0.104732 3 C px 77 0.103355 4 C pz
114 0.100692 6 C px 319 -0.098443 15 O py
Vector 34 Occ=2.000000D+00 E=-5.869683D-01
MO Center= 2.2D-01, -3.8D-03, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.256477 9 C s 150 -0.145376 7 C s
347 0.144880 16 N px 261 0.136817 13 N py
348 0.125796 16 N py 53 -0.114304 3 C s
262 -0.113708 13 N pz 320 -0.111839 15 O pz
290 0.110652 14 O py 377 0.109585 17 O py
Vector 35 Occ=2.000000D+00 E=-5.795507D-01
MO Center= -1.5D+00, 5.4D-02, 2.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.325102 19 N py 431 0.213002 19 N py
439 0.204963 19 N py 493 0.172835 21 O py
464 0.171295 20 O py 497 0.125945 21 O py
468 0.124915 20 O py 489 0.115884 21 O py
460 0.114822 20 O py 47 0.088295 3 C py
Vector 36 Occ=2.000000D+00 E=-5.772789D-01
MO Center= 1.3D-01, 1.2D-02, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.157347 13 N px 267 0.131878 13 N s
354 -0.131295 16 N s 349 0.129297 16 N pz
113 -0.126938 6 C s 171 0.127178 8 C s
172 -0.122934 8 C px 116 -0.114105 6 C pz
19 -0.111254 2 C pz 256 0.104736 13 N px
Vector 37 Occ=2.000000D+00 E=-5.694886D-01
MO Center= 1.7D-01, 8.5D-02, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.381979 9 C s 153 0.219694 7 C pz
150 -0.193626 7 C s 53 -0.189944 3 C s
348 0.156517 16 N py 261 0.151869 13 N py
151 -0.139127 7 C px 292 -0.136083 14 O s
379 -0.135889 17 O s 45 -0.129151 3 C s
Vector 38 Occ=2.000000D+00 E=-5.654825D-01
MO Center= 5.5D-01, -7.2D-02, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.182148 13 N py 348 -0.182501 16 N py
321 0.153613 15 O s 408 -0.153789 18 O s
292 -0.140118 14 O s 379 0.140463 17 O s
376 -0.135203 17 O px 407 0.130267 18 O pz
317 0.125979 15 O s 404 -0.126121 18 O s
Vector 39 Occ=2.000000D+00 E=-5.556695D-01
MO Center= 3.9D-01, -1.4D-01, -6.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.166121 15 O s 408 0.166118 18 O s
262 0.152234 13 N pz 317 0.129547 15 O s
404 0.129539 18 O s 292 -0.127304 14 O s
379 -0.127287 17 O s 349 0.116763 16 N pz
319 -0.116082 15 O py 406 -0.113228 18 O py
Vector 40 Occ=2.000000D+00 E=-5.523421D-01
MO Center= -1.1D+00, 3.8D-02, 1.9D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.223822 20 O s 495 -0.223871 21 O s
492 0.189550 21 O px 434 -0.187417 19 N px
465 0.179037 20 O pz 462 0.170603 20 O s
491 -0.170638 21 O s 488 0.133974 21 O px
461 0.126009 20 O pz 430 -0.121924 19 N px
Vector 41 Occ=2.000000D+00 E=-5.381622D-01
MO Center= 1.1D-01, 3.6D-02, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.166121 7 C s 19 0.126977 2 C pz
203 0.116596 9 C pz 436 0.108122 19 N pz
75 -0.102109 4 C px 113 -0.100591 6 C s
171 -0.100570 8 C s 15 0.091539 2 C pz
23 0.087976 2 C pz 145 -0.086262 7 C pz
Vector 42 Occ=2.000000D+00 E=-5.278166D-01
MO Center= 4.1D-02, 3.4D-02, -6.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.133683 8 C pz 262 -0.132149 13 N pz
77 0.118930 4 C pz 347 -0.117113 16 N px
114 0.115211 6 C px 143 -0.115586 7 C px
377 -0.102268 17 O py 466 -0.101358 20 O s
495 0.101403 21 O s 290 0.098672 14 O py
Vector 43 Occ=2.000000D+00 E=-4.805103D-01
MO Center= 8.7D-01, -8.3D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.207742 9 C py 144 0.165612 7 C py
225 -0.154001 10 H s 198 0.146640 9 C py
206 0.141045 9 C py 224 -0.115721 10 H s
115 0.107729 6 C py 140 0.106830 7 C py
173 0.106990 8 C py 153 0.094787 7 C pz
Vector 44 Occ=2.000000D+00 E=-4.711427D-01
MO Center= -1.8D-01, 7.2D-02, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.176404 4 C px 17 0.159979 2 C px
46 -0.157550 3 C px 2 0.127358 1 H s
99 -0.127355 5 H s 71 0.124438 4 C px
19 0.117640 2 C pz 13 0.114383 2 C px
42 -0.110073 3 C px 1 0.106683 1 H s
Vector 45 Occ=2.000000D+00 E=-4.507327D-01
MO Center= 6.7D-01, 5.9D-02, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -0.222478 9 C s 145 0.215448 7 C pz
203 -0.190552 9 C pz 141 0.145335 7 C pz
143 -0.133444 7 C px 199 -0.132899 9 C pz
174 -0.129303 8 C pz 149 0.123926 7 C pz
201 0.120199 9 C px 19 0.117631 2 C pz
Vector 46 Occ=2.000000D+00 E=-4.377656D-01
MO Center= 1.1D+00, 1.8D-01, -1.8D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.206460 9 C px 235 -0.179552 11 H s
245 0.179312 12 H s 197 0.149043 9 C px
205 0.134099 9 C px 203 0.127714 9 C pz
234 -0.127810 11 H s 244 0.127643 12 H s
174 0.092249 8 C pz 199 0.092199 9 C pz
Vector 47 Occ=2.000000D+00 E=-4.360145D-01
MO Center= 3.5D-01, -7.4D-02, -5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.180128 9 C py 225 -0.161715 10 H s
47 -0.157592 3 C py 18 -0.141644 2 C py
76 -0.141588 4 C py 198 0.129873 9 C py
206 0.113997 9 C py 224 -0.113958 10 H s
51 -0.107152 3 C py 173 -0.106476 8 C py
Vector 48 Occ=2.000000D+00 E=-3.660334D-01
MO Center= 4.1D-02, 1.1D-01, -7.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.172910 17 O pz 382 0.158362 17 O pz
173 -0.149191 8 C py 115 0.147015 6 C py
289 0.137579 14 O px 293 0.129639 14 O px
18 -0.128660 2 C py 76 0.126891 4 C py
119 0.121017 6 C py 177 -0.120356 8 C py
Vector 49 Occ=2.000000D+00 E=-3.650341D-01
MO Center= -9.1D-03, -3.1D-02, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.169684 14 O px 318 0.158755 15 O px
378 -0.159418 17 O pz 293 0.150798 14 O px
494 0.146506 21 O pz 382 -0.145602 17 O pz
322 0.141202 15 O px 498 0.135721 21 O pz
405 -0.131869 18 O px 409 -0.123913 18 O px
Vector 50 Occ=2.000000D+00 E=-3.605935D-01
MO Center= 6.4D-01, -5.0D-02, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.263845 9 C s 153 0.206254 7 C pz
180 0.188440 8 C px 124 -0.180322 6 C pz
290 0.170755 14 O py 319 -0.168517 15 O py
377 0.164478 17 O py 406 -0.164769 18 O py
323 -0.156700 15 O py 294 0.154785 14 O py
Vector 51 Occ=2.000000D+00 E=-3.569681D-01
MO Center= 5.0D-01, -5.6D-02, -8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.207419 8 C px 124 0.181337 6 C pz
319 -0.165243 15 O py 406 0.164506 18 O py
323 -0.153961 15 O py 290 0.152867 14 O py
410 0.153296 18 O py 377 -0.147190 17 O py
291 -0.139765 14 O pz 294 0.140174 14 O py
Vector 52 Occ=2.000000D+00 E=-3.554739D-01
MO Center= -1.4D+00, 4.7D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.285087 20 O py 493 -0.285337 21 O py
468 0.256269 20 O py 497 -0.256491 21 O py
460 0.195788 20 O py 489 -0.195967 21 O py
296 -0.086522 14 O s 383 0.086591 17 O s
452 0.081390 19 N dxy 320 -0.079209 15 O pz
Vector 53 Occ=2.000000D+00 E=-3.528304D-01
MO Center= -6.1D-01, 2.5D-01, 9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 -0.183757 17 O pz 289 0.180904 14 O px
494 -0.176225 21 O pz 293 0.169064 14 O px
382 -0.169580 17 O pz 498 -0.164923 21 O pz
465 -0.150400 20 O pz 208 0.131086 9 C s
469 -0.130069 20 O pz 374 -0.128148 17 O pz
Vector 54 Occ=2.000000D+00 E=-3.505324D-01
MO Center= 7.1D-01, -2.2D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.211416 15 O px 322 0.196431 15 O px
405 0.174921 18 O px 409 0.163467 18 O px
289 0.155313 14 O px 314 0.149075 15 O px
407 0.147849 18 O pz 293 0.136421 14 O px
411 0.136750 18 O pz 378 0.134474 17 O pz
Vector 55 Occ=2.000000D+00 E=-3.476337D-01
MO Center= 4.3D-02, -2.0D-01, -8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223744 9 C s 318 0.162229 15 O px
405 -0.155418 18 O px 322 0.154486 15 O px
409 -0.141374 18 O px 47 -0.128375 3 C py
494 -0.119493 21 O pz 56 0.113050 3 C pz
498 -0.113127 21 O pz 314 0.112060 15 O px
Vector 56 Occ=2.000000D+00 E=-3.385871D-01
MO Center= -1.7D+00, 3.2D-02, 2.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.315739 21 O pz 463 0.299777 20 O px
498 0.291082 21 O pz 467 0.266555 20 O px
490 0.219033 21 O pz 459 0.209793 20 O px
470 0.166594 20 O s 499 -0.166464 21 O s
442 -0.163077 19 N px 469 -0.115557 20 O pz
Vector 57 Occ=2.000000D+00 E=-3.270933D-01
MO Center= 2.8D-01, -8.6D-02, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -0.196223 7 C py 47 0.186679 3 C py
148 -0.158087 7 C py 51 0.155089 3 C py
140 -0.128438 7 C py 322 0.127423 15 O px
318 0.126414 15 O px 173 -0.124544 8 C py
115 -0.123632 6 C py 43 0.120159 3 C py
Vector 58 Occ=2.000000D+00 E=-3.224833D-01
MO Center= 2.7D-01, 8.3D-02, -4.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.164386 17 O pz 289 0.160743 14 O px
293 0.160060 14 O px 382 0.156924 17 O pz
115 -0.148893 6 C py 18 0.147233 2 C py
76 -0.147909 4 C py 173 0.146689 8 C py
151 0.133275 7 C px 22 0.122271 2 C py
Vector 59 Occ=0.000000D+00 E=-1.412654D-01
MO Center= -6.0D-01, 8.6D-03, 9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.289493 9 C s 439 0.242021 19 N py
148 0.231608 7 C py 435 0.216827 19 N py
144 0.198651 7 C py 468 -0.193800 20 O py
497 -0.193899 21 O py 464 -0.176254 20 O py
493 -0.176315 21 O py 51 0.161597 3 C py
Vector 60 Occ=0.000000D+00 E=-1.356363D-01
MO Center= 3.2D-01, -2.6D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.202669 4 C py 22 0.200455 2 C py
265 -0.169268 13 N py 18 0.163446 2 C py
76 -0.163185 4 C py 352 0.163775 16 N py
261 -0.145196 13 N py 348 0.140773 16 N py
266 0.139379 13 N pz 323 0.132953 15 O py
Vector 61 Occ=0.000000D+00 E=-1.228760D-01
MO Center= 7.0D-02, -2.1D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.634866 9 C s 150 -0.315832 7 C s
53 -0.290596 3 C s 153 0.289469 7 C pz
439 -0.197763 19 N py 265 -0.192880 13 N py
352 -0.188397 16 N py 151 -0.177167 7 C px
435 -0.172483 19 N py 261 -0.164018 13 N py
Vector 62 Occ=0.000000D+00 E=-6.332901D-02
MO Center= 2.1D-01, 4.2D-03, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.306222 8 C py 119 0.301924 6 C py
123 0.288973 6 C py 181 -0.285029 8 C py
84 -0.257650 4 C py 26 0.253128 2 C py
22 0.243843 2 C py 80 -0.240644 4 C py
115 0.212245 6 C py 173 -0.212576 8 C py
Vector 63 Occ=0.000000D+00 E=-4.986440D-02
MO Center= -3.7D-01, -2.4D-02, 6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.497721 7 C py 208 -0.384998 9 C s
123 -0.345450 6 C py 181 -0.347003 8 C py
51 0.327266 3 C py 148 0.301626 7 C py
439 -0.300140 19 N py 227 0.273325 10 H s
55 0.261485 3 C py 435 -0.246224 19 N py
Vector 64 Occ=0.000000D+00 E=-2.271824D-02
MO Center= 6.1D-01, 2.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.215093 9 C s 53 -2.111858 3 C s
441 2.064352 19 N s 150 -1.921977 7 C s
27 1.515026 2 C pz 267 1.345163 13 N s
354 1.346114 16 N s 153 1.309651 7 C pz
83 -1.302138 4 C px 4 -1.188823 1 H s
Vector 65 Occ=0.000000D+00 E=-4.097640D-03
MO Center= 1.1D-01, 4.3D-02, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.075865 9 C s 150 -2.994753 7 C s
53 -2.480344 3 C s 4 2.044666 1 H s
101 2.046205 5 H s 56 2.022706 3 C pz
83 1.711185 4 C px 27 -1.514877 2 C pz
441 -1.519011 19 N s 54 -1.245814 3 C px
Vector 66 Occ=0.000000D+00 E= 7.095991D-03
MO Center= -1.9D-01, 1.1D-01, 3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.318545 1 H s 101 -3.317905 5 H s
83 -3.132968 4 C px 180 2.547239 8 C px
25 -2.426806 2 C px 27 -2.294135 2 C pz
124 1.908332 6 C pz 122 1.893765 6 C px
151 -1.766084 7 C px 85 -1.144609 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.167272D-02
MO Center= 3.6D-01, 8.0D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.677197 9 C s 267 -2.833208 13 N s
354 -2.833287 16 N s 441 -2.843227 19 N s
121 1.957835 6 C s 179 1.957257 8 C s
237 -1.648002 11 H s 247 -1.647303 12 H s
56 1.367082 3 C pz 122 -1.190116 6 C px
Vector 68 Occ=0.000000D+00 E= 1.938880D-02
MO Center= 1.2D+00, -5.6D-01, -1.9D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.644331 9 C s 227 -3.897374 10 H s
150 -3.631886 7 C s 53 -3.129873 3 C s
211 2.009671 9 C pz 210 -1.852676 9 C py
237 1.720646 11 H s 247 1.718996 12 H s
153 1.567759 7 C pz 182 1.512953 8 C pz
Vector 69 Occ=0.000000D+00 E= 3.097590D-02
MO Center= 1.0D+00, 9.1D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.840451 11 H s 247 -3.839282 12 H s
4 2.780729 1 H s 101 -2.779099 5 H s
83 -2.144829 4 C px 209 2.022198 9 C px
27 -1.797196 2 C pz 211 1.252275 9 C pz
25 -1.244994 2 C px 151 -1.063912 7 C px
Vector 70 Occ=0.000000D+00 E= 3.477456D-02
MO Center= 1.8D-01, 1.7D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.073146 9 C s 150 -4.282367 7 C s
56 -4.089633 3 C pz 53 -3.982354 3 C s
153 3.477161 7 C pz 180 3.457096 8 C px
441 3.454423 19 N s 124 -3.046567 6 C pz
85 2.661466 4 C pz 54 2.546536 3 C px
Vector 71 Occ=0.000000D+00 E= 3.987592D-02
MO Center= 2.6D-02, -3.5D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.433988 9 C s 150 -4.006559 7 C s
53 -3.753463 3 C s 153 3.739870 7 C pz
151 -2.304570 7 C px 227 2.247460 10 H s
85 1.805404 4 C pz 211 1.629198 9 C pz
25 -1.427538 2 C px 441 1.279503 19 N s
Vector 72 Occ=0.000000D+00 E= 5.906124D-02
MO Center= -2.8D-01, -3.0D-02, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.437485 9 C s 153 4.811349 7 C pz
150 -3.962976 7 C s 53 -3.547429 3 C s
101 -3.173339 5 H s 4 -3.139143 1 H s
56 3.103307 3 C pz 211 3.076654 9 C pz
151 -2.968149 7 C px 441 -2.012370 19 N s
Vector 73 Occ=0.000000D+00 E= 5.937215D-02
MO Center= -3.3D-02, -1.1D+00, -2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.647518 8 C px 124 5.739199 6 C pz
122 5.706675 6 C px 267 -5.630686 13 N s
354 5.633722 16 N s 151 -3.099473 7 C px
237 2.872031 11 H s 247 -2.863790 12 H s
182 2.562779 8 C pz 4 -2.122325 1 H s
Vector 74 Occ=0.000000D+00 E= 7.145597D-02
MO Center= 2.5D-01, 3.5D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.092865 9 C s 150 -11.575581 7 C s
53 -10.679827 3 C s 153 6.806968 7 C pz
441 5.309890 19 N s 211 4.817722 9 C pz
151 -4.345703 7 C px 24 -3.055626 2 C s
82 -3.056615 4 C s 209 -2.908037 9 C px
Vector 75 Occ=0.000000D+00 E= 7.566069D-02
MO Center= 4.9D-01, 1.1D+00, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 6.028914 8 C px 124 5.046678 6 C pz
267 -4.540275 13 N s 354 4.541199 16 N s
122 3.348788 6 C px 25 -2.241035 2 C px
54 2.194085 3 C px 442 -1.983954 19 N px
85 -1.922857 4 C pz 470 1.684164 20 O s
Vector 76 Occ=0.000000D+00 E= 7.864899D-02
MO Center= 6.2D-03, -5.9D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.247412 9 C s 150 -5.643703 7 C s
153 5.195616 7 C pz 53 -5.061955 3 C s
151 -3.367961 7 C px 152 -3.041892 7 C py
227 2.758853 10 H s 123 2.686770 6 C py
55 2.630615 3 C py 181 2.583514 8 C py
Vector 77 Occ=0.000000D+00 E= 8.306942D-02
MO Center= 2.4D-01, 2.3D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.250843 9 C s 150 -10.723701 7 C s
53 -8.908132 3 C s 153 7.090923 7 C pz
211 4.934987 9 C pz 151 -4.318560 7 C px
209 -3.180263 9 C px 56 3.119133 3 C pz
122 -3.039410 6 C px 182 2.916463 8 C pz
Vector 78 Occ=0.000000D+00 E= 9.041673D-02
MO Center= -1.4D-01, -3.6D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.143730 13 N s 354 -5.138634 16 N s
296 -2.655225 14 O s 383 2.642951 17 O s
180 -2.353799 8 C px 124 -2.063231 6 C pz
54 -2.020372 3 C px 25 1.909343 2 C px
237 1.705941 11 H s 247 -1.694966 12 H s
Vector 79 Occ=0.000000D+00 E= 9.160305D-02
MO Center= -9.4D-02, -1.8D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.515767 9 C s 441 5.402962 19 N s
153 3.945512 7 C pz 4 -3.374862 1 H s
27 3.351442 2 C pz 101 -3.348784 5 H s
227 -3.048047 10 H s 83 -3.004067 4 C px
53 -2.805656 3 C s 121 2.554644 6 C s
Vector 80 Occ=0.000000D+00 E= 9.547830D-02
MO Center= 3.3D-01, -3.6D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.954050 4 C px 4 -3.993984 1 H s
101 4.011696 5 H s 27 3.811948 2 C pz
25 3.241847 2 C px 209 -2.231984 9 C px
151 2.092195 7 C px 26 -1.374639 2 C py
122 -1.371071 6 C px 211 -1.373541 9 C pz
Vector 81 Occ=0.000000D+00 E= 9.736909D-02
MO Center= 2.4D-01, 4.9D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.016958 9 C s 153 3.062057 7 C pz
325 -2.772655 15 O s 412 -2.779019 18 O s
123 2.690343 6 C py 181 2.614737 8 C py
237 -2.108973 11 H s 247 -2.088017 12 H s
121 1.955088 6 C s 179 1.954832 8 C s
Vector 82 Occ=0.000000D+00 E= 1.027155D-01
MO Center= 8.7D-02, 4.8D-01, -9.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.084871 1 H s 101 -5.079326 5 H s
267 4.612668 13 N s 354 -4.634792 16 N s
83 -4.508367 4 C px 27 -4.406221 2 C pz
180 -4.005709 8 C px 237 -3.688719 11 H s
247 3.698817 12 H s 124 -3.185012 6 C pz
Vector 83 Occ=0.000000D+00 E= 1.114324D-01
MO Center= 6.6D-01, -1.9D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.287378 9 C s 150 -10.702229 7 C s
53 -10.060710 3 C s 153 7.353929 7 C pz
267 5.563586 13 N s 354 5.556006 16 N s
151 -4.515585 7 C px 85 3.877129 4 C pz
27 3.838220 2 C pz 227 -3.844116 10 H s
Vector 84 Occ=0.000000D+00 E= 1.151046D-01
MO Center= 9.9D-02, 9.2D-02, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.431253 9 C s 153 11.423632 7 C pz
150 -10.732040 7 C s 53 -10.126462 3 C s
151 -7.068178 7 C px 27 6.379872 2 C pz
211 5.582527 9 C pz 83 -4.775754 4 C px
85 4.787368 4 C pz 209 -3.527436 9 C px
Vector 85 Occ=0.000000D+00 E= 1.166331D-01
MO Center= 6.1D-01, 4.8D-01, -9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.271901 9 C s 150 -6.121845 7 C s
53 -5.727906 3 C s 441 -3.856595 19 N s
56 3.154152 3 C pz 325 -3.046522 15 O s
412 -3.048147 18 O s 237 -2.999611 11 H s
247 -2.996113 12 H s 55 2.922781 3 C py
Vector 86 Occ=0.000000D+00 E= 1.287932D-01
MO Center= -7.0D-02, 6.3D-03, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.010496 8 C px 124 6.176135 6 C pz
25 -4.645130 2 C px 85 -3.932870 4 C pz
54 3.444351 3 C px 122 3.142859 6 C px
325 -2.517533 15 O s 412 2.518897 18 O s
83 -2.467783 4 C px 237 2.275070 11 H s
Vector 87 Occ=0.000000D+00 E= 1.314956D-01
MO Center= -1.5D-01, -1.9D-02, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.991582 9 C s 150 -7.005198 7 C s
53 -5.876675 3 C s 4 5.173640 1 H s
101 5.142612 5 H s 83 4.190923 4 C px
296 4.109098 14 O s 383 4.097119 17 O s
267 -3.750639 13 N s 227 -3.730377 10 H s
Vector 88 Occ=0.000000D+00 E= 1.347821D-01
MO Center= 7.6D-01, 6.2D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.558812 4 C px 237 -6.074914 11 H s
247 5.984067 12 H s 101 5.780796 5 H s
4 -5.726544 1 H s 27 5.583787 2 C pz
209 -5.259610 9 C px 151 5.233392 7 C px
122 -4.376905 6 C px 153 3.481876 7 C pz
Vector 89 Occ=0.000000D+00 E= 1.350350D-01
MO Center= -4.1D-01, 6.7D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.446743 9 C s 441 -16.075462 19 N s
56 10.885053 3 C pz 150 -10.738119 7 C s
53 -9.487194 3 C s 153 7.460859 7 C pz
54 -6.742532 3 C px 182 6.321096 8 C pz
211 5.778780 9 C pz 122 -5.277857 6 C px
Vector 90 Occ=0.000000D+00 E= 1.404323D-01
MO Center= 1.0D+00, -3.4D-01, -1.6D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.305906 9 C s 56 8.190531 3 C pz
124 8.028460 6 C pz 441 -7.815171 19 N s
227 -7.007949 10 H s 180 -6.526038 8 C px
210 -6.461148 9 C py 247 5.317195 12 H s
237 5.280903 11 H s 54 -4.929745 3 C px
Vector 91 Occ=0.000000D+00 E= 1.448783D-01
MO Center= -3.0D-01, 5.0D-03, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.961967 8 C px 267 -7.704315 13 N s
354 7.733568 16 N s 25 -7.410396 2 C px
122 6.953346 6 C px 124 6.419085 6 C pz
83 -6.238548 4 C px 442 -5.698571 19 N px
151 -5.602970 7 C px 54 5.286442 3 C px
Vector 92 Occ=0.000000D+00 E= 1.510159D-01
MO Center= 1.7D-01, -2.9D-02, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.044962 8 C px 25 -5.562188 2 C px
124 5.537346 6 C pz 122 5.196858 6 C px
83 -4.555997 4 C px 442 -4.260416 19 N px
85 -4.110427 4 C pz 54 4.051112 3 C px
267 -3.953743 13 N s 354 3.934220 16 N s
Vector 93 Occ=0.000000D+00 E= 1.534637D-01
MO Center= 5.0D-01, -2.2D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.328537 9 C s 325 -4.433788 15 O s
412 -4.452799 18 O s 55 -3.090444 3 C py
152 -2.973617 7 C py 441 2.909227 19 N s
356 -2.795715 16 N py 269 -2.768173 13 N py
354 2.614246 16 N s 267 2.561210 13 N s
Vector 94 Occ=0.000000D+00 E= 1.581643D-01
MO Center= -2.8D-01, 4.2D-02, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.039770 9 C s 153 13.873443 7 C pz
150 -12.706085 7 C s 53 -12.534624 3 C s
441 9.659753 19 N s 151 -8.662857 7 C px
85 7.698911 4 C pz 56 -6.943153 3 C pz
25 -5.915094 2 C px 27 5.482346 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.618244D-01
MO Center= 2.3D-01, 1.8D-01, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.259344 15 O s 412 -7.256683 18 O s
296 -6.281953 14 O s 383 6.264472 17 O s
356 -5.833952 16 N py 269 5.674602 13 N py
270 5.469907 13 N pz 181 -5.122542 8 C py
123 5.017093 6 C py 355 4.094172 16 N px
Vector 96 Occ=0.000000D+00 E= 1.654553D-01
MO Center= 4.4D-01, -2.3D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.248441 13 N s 354 -10.286509 16 N s
124 -7.573705 6 C pz 180 -7.423176 8 C px
325 -4.142742 15 O s 412 4.142453 18 O s
357 3.076759 16 N pz 237 2.820436 11 H s
209 2.804721 9 C px 247 -2.800518 12 H s
Vector 97 Occ=0.000000D+00 E= 1.664943D-01
MO Center= 6.6D-01, 2.8D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 47.599556 9 C s 153 22.545632 7 C pz
150 -21.693568 7 C s 53 -20.394221 3 C s
267 -16.824716 13 N s 354 -16.795567 16 N s
151 -14.001188 7 C px 180 12.494761 8 C px
85 11.078560 4 C pz 121 10.764997 6 C s
Vector 98 Occ=0.000000D+00 E= 1.729979D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 13.684956 7 C py 441 -9.583805 19 N s
123 -9.279301 6 C py 181 -9.243608 8 C py
55 -5.807742 3 C py 26 5.572961 2 C py
84 5.577605 4 C py 210 -5.227219 9 C py
56 4.752511 3 C pz 208 -3.742651 9 C s
Vector 99 Occ=0.000000D+00 E= 1.770666D-01
MO Center= 1.6D-01, -1.3D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.976231 9 C s 150 -21.727712 7 C s
441 17.032986 19 N s 53 -16.738097 3 C s
211 9.956004 9 C pz 153 9.655624 7 C pz
354 6.925893 16 N s 124 6.666091 6 C pz
267 6.582362 13 N s 182 6.429501 8 C pz
Vector 100 Occ=0.000000D+00 E= 1.777132D-01
MO Center= 5.5D-02, -2.7D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -12.240092 13 N s 354 12.086888 16 N s
180 11.229994 8 C px 124 9.819318 6 C pz
442 -5.602533 19 N px 122 5.351395 6 C px
470 5.048901 20 O s 499 -4.951351 21 O s
85 -4.558487 4 C pz 25 -4.179475 2 C px
Vector 101 Occ=0.000000D+00 E= 1.863508D-01
MO Center= 6.6D-02, 1.4D-01, -9.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -14.715141 13 N s 354 14.685552 16 N s
180 13.984598 8 C px 122 11.691509 6 C px
124 9.518455 6 C pz 151 -9.300295 7 C px
182 6.344787 8 C pz 442 5.861995 19 N px
153 -5.708539 7 C pz 470 -5.409766 20 O s
Vector 102 Occ=0.000000D+00 E= 1.891882D-01
MO Center= -1.9D-01, -1.8D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.613087 9 C s 150 -18.387701 7 C s
53 -17.498972 3 C s 153 15.940021 7 C pz
441 -12.994456 19 N s 56 10.746989 3 C pz
151 -10.207249 7 C px 211 8.059693 9 C pz
152 -6.787927 7 C py 54 -6.567051 3 C px
Vector 103 Occ=0.000000D+00 E= 1.979244D-01
MO Center= -5.5D-01, 3.0D-02, 9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.276650 9 C s 153 10.724125 7 C pz
441 -10.427029 19 N s 56 9.353004 3 C pz
53 -7.185402 3 C s 151 -6.551482 7 C px
267 6.298588 13 N s 354 6.215509 16 N s
54 -5.773132 3 C px 150 -5.637168 7 C s
Vector 104 Occ=0.000000D+00 E= 2.036453D-01
MO Center= 2.1D-02, -2.4D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 9.555815 7 C py 354 -8.394911 16 N s
267 -8.313856 13 N s 208 8.015622 9 C s
181 -7.934859 8 C py 123 -7.448329 6 C py
441 7.201496 19 N s 56 -7.155862 3 C pz
180 5.841781 8 C px 124 -5.486917 6 C pz
Vector 105 Occ=0.000000D+00 E= 2.138344D-01
MO Center= -2.3D-01, -1.3D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.100950 9 C s 441 -12.434522 19 N s
267 10.427533 13 N s 56 10.030982 3 C pz
354 9.965445 16 N s 150 -9.699337 7 C s
124 9.452489 6 C pz 53 -9.376965 3 C s
180 -8.311259 8 C px 153 7.819869 7 C pz
Vector 106 Occ=0.000000D+00 E= 2.148776D-01
MO Center= 1.9D-01, 6.4D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 16.151363 8 C px 124 14.126313 6 C pz
354 9.682703 16 N s 267 -9.159283 13 N s
122 8.946632 6 C px 85 -8.809744 4 C pz
25 -8.324720 2 C px 151 -6.841165 7 C px
442 -6.060632 19 N px 54 5.955096 3 C px
Vector 107 Occ=0.000000D+00 E= 2.178914D-01
MO Center= 2.2D-01, -6.2D-04, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.447194 8 C px 124 11.227630 6 C pz
122 9.795784 6 C px 151 -9.548611 7 C px
153 -5.952802 7 C pz 27 5.303205 2 C pz
85 -5.235192 4 C pz 355 -5.228392 16 N px
4 -4.284570 1 H s 101 4.294079 5 H s
Vector 108 Occ=0.000000D+00 E= 2.238905D-01
MO Center= 3.2D-01, 1.7D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 58.830550 9 C s 150 -28.170243 7 C s
53 -26.960027 3 C s 153 25.875704 7 C pz
151 -15.638993 7 C px 211 12.823561 9 C pz
56 9.936709 3 C pz 209 -8.192867 9 C px
152 7.835117 7 C py 441 -7.471418 19 N s
Vector 109 Occ=0.000000D+00 E= 2.373550D-01
MO Center= 1.7D-01, 1.2D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.555886 6 C px 354 7.818167 16 N s
267 -7.501472 13 N s 151 -7.355633 7 C px
182 6.617765 8 C pz 180 5.559355 8 C px
270 -5.019292 13 N pz 153 -4.694833 7 C pz
355 -4.277212 16 N px 383 -4.232120 17 O s
Vector 110 Occ=0.000000D+00 E= 2.389340D-01
MO Center= -4.5D-01, -2.0D-02, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.966610 13 N s 354 5.492189 16 N s
441 5.290593 19 N s 83 -4.771016 4 C px
180 -4.090590 8 C px 27 3.927018 2 C pz
25 3.085204 2 C px 124 3.086662 6 C pz
56 -2.580709 3 C pz 325 -2.513251 15 O s
Vector 111 Occ=0.000000D+00 E= 2.426666D-01
MO Center= -1.3D-01, 6.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.442496 9 C s 53 -10.007779 3 C s
150 -9.247410 7 C s 153 8.365938 7 C pz
151 -5.495896 7 C px 211 5.243739 9 C pz
124 4.681348 6 C pz 152 -4.201992 7 C py
56 4.053692 3 C pz 441 3.802826 19 N s
Vector 112 Occ=0.000000D+00 E= 2.451238D-01
MO Center= -1.4D-01, -1.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.852007 13 N s 354 -5.764692 16 N s
151 -4.761553 7 C px 412 3.457376 18 O s
325 -3.392346 15 O s 83 -3.342782 4 C px
356 3.067880 16 N py 4 3.023159 1 H s
123 -2.957421 6 C py 470 2.953351 20 O s
Vector 113 Occ=0.000000D+00 E= 2.484823D-01
MO Center= 3.3D-02, 8.2D-02, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 50.189453 9 C s 150 -28.216462 7 C s
53 -25.449588 3 C s 153 22.667341 7 C pz
151 -14.177231 7 C px 211 9.378492 9 C pz
85 9.218181 4 C pz 25 -8.847781 2 C px
24 -8.197545 2 C s 82 -8.195566 4 C s
Vector 114 Occ=0.000000D+00 E= 2.564126D-01
MO Center= -1.1D-01, -2.0D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.489577 19 N px 470 -4.366901 20 O s
499 4.384488 21 O s 25 4.242152 2 C px
85 3.817391 4 C pz 444 3.418675 19 N pz
54 -3.223429 3 C px 269 2.336270 13 N py
356 -2.231978 16 N py 56 -2.010498 3 C pz
Vector 115 Occ=0.000000D+00 E= 2.618707D-01
MO Center= 9.1D-02, -1.6D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 43.393373 9 C s 150 -22.019761 7 C s
53 -19.784459 3 C s 153 13.593682 7 C pz
56 10.540078 3 C pz 182 9.234506 8 C pz
151 -8.648095 7 C px 124 8.067820 6 C pz
211 7.819217 9 C pz 54 -6.470900 3 C px
Vector 116 Occ=0.000000D+00 E= 2.714073D-01
MO Center= -4.1D-01, -4.3D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -7.094950 16 N s 267 7.052170 13 N s
442 -6.740584 19 N px 85 -4.362882 4 C pz
470 4.276100 20 O s 499 -4.274193 21 O s
444 -4.154797 19 N pz 27 3.965555 2 C pz
25 -2.957580 2 C px 357 -2.926128 16 N pz
Vector 117 Occ=0.000000D+00 E= 2.738420D-01
MO Center= -8.9D-02, -4.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.920733 13 N s 354 6.910373 16 N s
150 -4.222573 7 C s 325 -3.738450 15 O s
412 -3.733734 18 O s 356 -3.555427 16 N py
355 3.513305 16 N px 270 -3.325893 13 N pz
269 -3.307818 13 N py 117 -3.224385 6 C s
Vector 118 Occ=0.000000D+00 E= 2.829383D-01
MO Center= -4.7D-01, 6.3D-03, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 12.577365 7 C px 180 -10.485668 8 C px
25 9.592621 2 C px 83 9.360107 4 C px
122 -8.801945 6 C px 153 7.947683 7 C pz
124 -7.564398 6 C pz 85 6.232392 4 C pz
267 -5.901445 13 N s 354 5.844426 16 N s
Vector 119 Occ=0.000000D+00 E= 2.866839D-01
MO Center= 3.2D-02, -4.9D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.329620 2 C px 83 10.222422 4 C px
442 9.658521 19 N px 54 -8.135357 3 C px
499 7.506172 21 O s 470 -6.655249 20 O s
208 -6.609618 9 C s 444 6.388625 19 N pz
151 5.806595 7 C px 101 5.576055 5 H s
Vector 120 Occ=0.000000D+00 E= 2.867844D-01
MO Center= -1.7D-01, 2.6D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.615938 9 C s 153 16.675532 7 C pz
85 11.699644 4 C pz 27 10.795955 2 C pz
53 -10.582388 3 C s 151 -9.126205 7 C px
150 -8.755278 7 C s 124 -8.252359 6 C pz
121 6.535374 6 C s 179 6.419909 8 C s
Vector 121 Occ=0.000000D+00 E= 2.917016D-01
MO Center= 1.3D-01, -1.4D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 8.042245 2 C px 54 -7.017441 3 C px
85 6.843665 4 C pz 442 6.788217 19 N px
355 -6.089195 16 N px 151 -5.609544 7 C px
270 -5.177488 13 N pz 209 5.133810 9 C px
56 -4.340951 3 C pz 444 4.190445 19 N pz
Vector 122 Occ=0.000000D+00 E= 2.967784D-01
MO Center= 2.0D-01, -2.3D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 5.731776 7 C pz 443 4.040058 19 N py
151 -3.814256 7 C px 150 -3.368117 7 C s
123 3.252101 6 C py 325 -3.232414 15 O s
181 3.198438 8 C py 412 -3.171877 18 O s
146 3.106621 7 C s 208 -3.076305 9 C s
Vector 123 Occ=0.000000D+00 E= 3.042847D-01
MO Center= 1.9D-02, 1.0D-01, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.711602 9 C s 55 -4.722814 3 C py
146 -4.193709 7 C s 443 4.097852 19 N py
354 -3.997796 16 N s 267 -3.969945 13 N s
441 3.685794 19 N s 53 -3.546092 3 C s
153 2.606959 7 C pz 152 2.504018 7 C py
Vector 124 Occ=0.000000D+00 E= 3.074232D-01
MO Center= 1.8D-01, 4.1D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.264818 4 C px 27 5.974759 2 C pz
296 -5.927481 14 O s 383 5.919561 17 O s
123 5.538611 6 C py 181 -5.385688 8 C py
356 -5.300060 16 N py 269 5.132335 13 N py
267 4.771931 13 N s 25 4.742566 2 C px
Vector 125 Occ=0.000000D+00 E= 3.111675D-01
MO Center= 2.4D-01, 1.7D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.781975 9 C s 153 10.601122 7 C pz
53 -10.232835 3 C s 150 -8.818561 7 C s
267 -7.313496 13 N s 354 -7.323304 16 N s
151 -6.650000 7 C px 85 6.587424 4 C pz
121 5.752200 6 C s 179 5.745215 8 C s
Vector 126 Occ=0.000000D+00 E= 3.177027D-01
MO Center= 2.0D-01, 4.6D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 13.330332 8 C px 124 10.049713 6 C pz
122 9.818931 6 C px 151 -7.266959 7 C px
25 -6.071501 2 C px 83 -5.044946 4 C px
54 4.484770 3 C px 153 -4.482517 7 C pz
85 -4.456858 4 C pz 442 -4.452307 19 N px
Vector 127 Occ=0.000000D+00 E= 3.224226D-01
MO Center= -5.2D-01, -3.4D-01, 8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 15.814973 7 C pz 208 13.417606 9 C s
151 -10.053881 7 C px 53 -8.781279 3 C s
56 7.613469 3 C pz 55 7.446975 3 C py
150 -6.325111 7 C s 441 5.228758 19 N s
121 5.144773 6 C s 179 5.156694 8 C s
Vector 128 Occ=0.000000D+00 E= 3.246329D-01
MO Center= 1.0D-01, -2.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.013559 2 C pz 83 6.653513 4 C px
122 -6.242054 6 C px 182 -6.043028 8 C pz
151 5.169815 7 C px 209 -4.769086 9 C px
354 -4.394009 16 N s 267 4.217280 13 N s
356 4.086804 16 N py 269 -3.992272 13 N py
Vector 129 Occ=0.000000D+00 E= 3.276812D-01
MO Center= -2.5D-01, -6.5D-03, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 20.447796 7 C pz 151 -12.772383 7 C px
208 12.292315 9 C s 53 -10.781466 3 C s
85 10.431251 4 C pz 27 9.951959 2 C pz
150 -8.338520 7 C s 124 -8.222818 6 C pz
56 -6.994725 3 C pz 25 -6.639439 2 C px
Vector 130 Occ=0.000000D+00 E= 3.294533D-01
MO Center= 3.4D-01, -3.3D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.757641 9 C s 53 -13.324603 3 C s
150 -12.504140 7 C s 124 11.319896 6 C pz
153 10.605821 7 C pz 180 -9.412775 8 C px
56 8.422916 3 C pz 357 -7.024610 16 N pz
182 6.517002 8 C pz 151 -6.371551 7 C px
Vector 131 Occ=0.000000D+00 E= 3.358370D-01
MO Center= 9.2D-02, -9.3D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.839695 8 C px 124 12.931989 6 C pz
122 7.116490 6 C px 267 -6.743420 13 N s
354 6.708734 16 N s 85 -6.227668 4 C pz
27 5.373010 2 C pz 442 -4.399059 19 N px
25 -4.377001 2 C px 54 4.383500 3 C px
Vector 132 Occ=0.000000D+00 E= 3.426760D-01
MO Center= 7.9D-01, -4.4D-01, -1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 12.750869 7 C pz 210 8.721100 9 C py
151 -8.212893 7 C px 267 -7.458335 13 N s
354 -7.483209 16 N s 227 7.215012 10 H s
152 -6.399664 7 C py 226 6.060471 10 H s
296 5.100265 14 O s 383 5.113014 17 O s
Vector 133 Occ=0.000000D+00 E= 3.463305D-01
MO Center= 5.6D-02, 1.8D-01, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 12.179468 6 C pz 180 12.007409 8 C px
85 -10.956079 4 C pz 25 -9.913775 2 C px
442 -9.417556 19 N px 54 7.508385 3 C px
325 6.449135 15 O s 412 -6.481184 18 O s
470 6.449221 20 O s 499 -6.430549 21 O s
Vector 134 Occ=0.000000D+00 E= 3.509924D-01
MO Center= 8.5D-02, 2.9D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.204927 9 C s 153 22.861615 7 C pz
85 20.647291 4 C pz 150 -20.207011 7 C s
53 -18.304853 3 C s 25 -17.042448 2 C px
180 15.672630 8 C px 124 -15.307993 6 C pz
151 -14.533803 7 C px 27 12.286007 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.635318D-01
MO Center= 5.1D-01, 2.0D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.210475 9 C s 325 -7.577737 15 O s
412 -7.566296 18 O s 55 -7.145717 3 C py
267 7.052114 13 N s 354 7.056667 16 N s
153 6.184578 7 C pz 146 5.635940 7 C s
180 4.593800 8 C px 124 -4.561453 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.676069D-01
MO Center= 1.2D-01, -6.0D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.840901 7 C px 122 -10.055276 6 C px
267 -9.144061 13 N s 354 9.107211 16 N s
182 -8.717481 8 C pz 153 8.566132 7 C pz
442 8.593258 19 N px 270 8.352026 13 N pz
355 7.275772 16 N px 54 -6.377427 3 C px
Vector 137 Occ=0.000000D+00 E= 3.805119D-01
MO Center= 2.8D-02, 6.6D-02, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.492874 2 C pz 83 6.597870 4 C px
151 4.779547 7 C px 442 -4.662052 19 N px
267 -4.295304 13 N s 354 4.259952 16 N s
182 -4.135835 8 C pz 247 -4.107508 12 H s
237 4.007630 11 H s 4 -3.809913 1 H s
Vector 138 Occ=0.000000D+00 E= 3.828126D-01
MO Center= 1.0D-02, 1.2D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.841625 9 C s 182 11.907718 8 C pz
56 10.695799 3 C pz 124 10.713084 6 C pz
85 -9.822128 4 C pz 27 -9.146225 2 C pz
441 -8.293588 19 N s 153 -8.091449 7 C pz
122 -8.028595 6 C px 54 -6.663775 3 C px
Vector 139 Occ=0.000000D+00 E= 3.908617D-01
MO Center= -8.5D-01, 5.2D-02, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.547830 9 C s 441 -23.031314 19 N s
153 19.670404 7 C pz 53 -14.472980 3 C s
151 -11.976935 7 C px 150 -11.792830 7 C s
470 9.982077 20 O s 499 9.965299 21 O s
56 8.763194 3 C pz 444 -7.143286 19 N pz
Vector 140 Occ=0.000000D+00 E= 3.957469D-01
MO Center= 6.0D-01, -1.9D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 23.335005 13 N s 354 -23.435279 16 N s
180 -13.929142 8 C px 122 -13.493232 6 C px
296 -12.201965 14 O s 383 12.262472 17 O s
151 11.175744 7 C px 325 -9.383565 15 O s
412 9.360974 18 O s 124 -8.872946 6 C pz
Vector 141 Occ=0.000000D+00 E= 4.041358D-01
MO Center= -5.4D-01, -2.7D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.398535 9 C s 153 18.382658 7 C pz
441 -16.233372 19 N s 53 -12.123515 3 C s
56 11.905962 3 C pz 151 -11.569819 7 C px
267 -11.386671 13 N s 354 -11.291009 16 N s
121 8.515491 6 C s 179 8.508604 8 C s
Vector 142 Occ=0.000000D+00 E= 4.139879D-01
MO Center= 2.2D-01, 1.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 21.919979 13 N s 354 21.839991 16 N s
124 14.636609 6 C pz 180 -13.445477 8 C px
441 -11.048695 19 N s 325 -10.849496 15 O s
412 -10.785181 18 O s 153 -8.111887 7 C pz
357 -6.876359 16 N pz 56 6.521637 3 C pz
Vector 143 Occ=0.000000D+00 E= 4.205778D-01
MO Center= 8.8D-01, 5.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.210080 14 O s 383 8.212670 17 O s
441 8.217448 19 N s 325 -7.991732 15 O s
412 -7.989420 18 O s 146 -6.176850 7 C s
180 -5.434674 8 C px 270 -5.139985 13 N pz
356 -5.061149 16 N py 269 -4.853834 13 N py
Vector 144 Occ=0.000000D+00 E= 4.342734D-01
MO Center= -2.0D-01, 8.6D-02, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 15.491325 16 N s 180 15.255751 8 C px
267 -14.616178 13 N s 124 13.861909 6 C pz
122 7.845468 6 C px 78 -7.250230 4 C s
20 7.166270 2 C s 412 -6.312219 18 O s
325 6.084674 15 O s 151 -5.671021 7 C px
Vector 145 Occ=0.000000D+00 E= 4.368894D-01
MO Center= 2.7D-01, -9.8D-02, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 18.330586 13 N s 354 17.624697 16 N s
56 13.228289 3 C pz 180 -11.438380 8 C px
296 -9.724112 14 O s 383 -9.482489 17 O s
124 9.007940 6 C pz 25 8.571821 2 C px
54 -8.314727 3 C px 146 -8.344497 7 C s
Vector 146 Occ=0.000000D+00 E= 4.493464D-01
MO Center= -4.4D-01, -4.8D-03, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 49.159951 9 C s 53 -23.757263 3 C s
150 -23.617709 7 C s 153 22.664882 7 C pz
56 17.165892 3 C pz 441 -15.746009 19 N s
151 -12.176248 7 C px 54 -10.218944 3 C px
78 10.262265 4 C s 117 -9.503026 6 C s
Vector 147 Occ=0.000000D+00 E= 4.495203D-01
MO Center= 5.5D-01, -3.2D-02, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 11.476174 13 N pz 296 -11.376099 14 O s
151 11.060198 7 C px 383 10.305111 17 O s
180 -9.486145 8 C px 355 9.484211 16 N px
122 -8.201837 6 C px 267 8.166779 13 N s
325 8.114160 15 O s 354 -7.781395 16 N s
Vector 148 Occ=0.000000D+00 E= 4.538735D-01
MO Center= -4.9D-02, 1.7D-01, 8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 54.943584 9 C s 150 -28.962825 7 C s
53 -24.958719 3 C s 153 23.335233 7 C pz
441 22.568094 19 N s 151 -14.823755 7 C px
211 10.230230 9 C pz 470 -7.913457 20 O s
499 -7.717301 21 O s 78 -7.439525 4 C s
Vector 149 Occ=0.000000D+00 E= 4.606390D-01
MO Center= 9.0D-03, 1.5D-01, 8.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.669099 8 C px 267 -13.503165 13 N s
354 13.540744 16 N s 124 12.937702 6 C pz
325 12.835471 15 O s 412 -12.790849 18 O s
122 7.591856 6 C px 499 7.433716 21 O s
470 -7.371525 20 O s 357 -6.762408 16 N pz
Vector 150 Occ=0.000000D+00 E= 4.759636D-01
MO Center= 1.6D-01, -1.5D-01, -2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 44.551824 9 C s 150 -23.237453 7 C s
53 -20.910892 3 C s 153 19.026134 7 C pz
151 -11.881502 7 C px 441 8.360018 19 N s
211 8.301759 9 C pz 204 5.567646 9 C s
85 5.471445 4 C pz 209 -5.139208 9 C px
Vector 151 Occ=0.000000D+00 E= 4.793498D-01
MO Center= 7.9D-01, -3.8D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 36.457288 9 C s 153 18.419616 7 C pz
53 -17.592787 3 C s 150 -16.421480 7 C s
412 12.525466 18 O s 325 12.449292 15 O s
151 -11.415258 7 C px 56 11.166691 3 C pz
441 -10.541864 19 N s 383 -9.272010 17 O s
Vector 152 Occ=0.000000D+00 E= 4.827049D-01
MO Center= -2.7D-01, 8.3D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.167957 14 O s 383 -8.200194 17 O s
356 4.725824 16 N py 81 -4.672391 4 C pz
175 -4.675600 8 C s 117 4.651849 6 C s
269 -4.570086 13 N py 470 -4.363414 20 O s
499 4.362639 21 O s 21 -4.321471 2 C px
Vector 153 Occ=0.000000D+00 E= 4.924358D-01
MO Center= -5.5D-01, -4.2D-02, 9.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.800091 9 C s 354 -4.748254 16 N s
267 -4.575664 13 N s 53 -4.240688 3 C s
150 -4.112600 7 C s 153 3.558304 7 C pz
55 -3.351885 3 C py 49 3.113509 3 C s
204 2.976266 9 C s 26 2.863384 2 C py
Vector 154 Occ=0.000000D+00 E= 4.950783D-01
MO Center= 5.6D-01, -2.1D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 12.510456 14 O s 383 -12.430605 17 O s
325 -9.853034 15 O s 412 9.863007 18 O s
117 -9.360227 6 C s 175 9.333801 8 C s
180 9.351945 8 C px 356 8.147289 16 N py
269 -7.826776 13 N py 270 -7.835904 13 N pz
Vector 155 Occ=0.000000D+00 E= 5.017524D-01
MO Center= -7.5D-01, -1.8D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -22.748551 20 O s 499 22.763371 21 O s
442 20.972033 19 N px 444 12.981895 19 N pz
25 9.565882 2 C px 85 9.347917 4 C pz
54 -6.887530 3 C px 180 -6.783500 8 C px
124 -5.942496 6 C pz 56 -4.276431 3 C pz
Vector 156 Occ=0.000000D+00 E= 5.102540D-01
MO Center= -1.1D-01, 1.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.834585 9 C s 441 -14.658814 19 N s
53 -10.914110 3 C s 56 10.579668 3 C pz
153 10.585054 7 C pz 49 10.275107 3 C s
150 -9.559898 7 C s 325 -7.118313 15 O s
412 -7.093849 18 O s 267 6.923847 13 N s
Vector 157 Occ=0.000000D+00 E= 5.136570D-01
MO Center= -7.6D-02, -1.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 20.849442 19 N px 470 -20.903335 20 O s
499 20.862895 21 O s 85 13.703751 4 C pz
25 13.371666 2 C px 444 12.908257 19 N pz
325 -10.687513 15 O s 412 10.732327 18 O s
124 -9.939684 6 C pz 180 -9.796680 8 C px
Vector 158 Occ=0.000000D+00 E= 5.256595D-01
MO Center= -1.9D-01, 3.4D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.406292 15 O s 412 -6.328846 18 O s
296 -5.402016 14 O s 383 5.317566 17 O s
356 -5.074332 16 N py 269 4.914601 13 N py
270 4.810148 13 N pz 355 4.058835 16 N px
181 -3.840051 8 C py 123 3.742934 6 C py
Vector 159 Occ=0.000000D+00 E= 5.288229D-01
MO Center= 9.7D-01, -1.0D-02, -1.6D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.106362 9 C s 153 13.836458 7 C pz
53 -10.329853 3 C s 150 -9.762763 7 C s
151 -8.400251 7 C px 412 5.419808 18 O s
325 5.335703 15 O s 383 -4.953675 17 O s
296 -4.887199 14 O s 56 4.630734 3 C pz
Vector 160 Occ=0.000000D+00 E= 5.374447D-01
MO Center= 7.6D-01, 1.8D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 12.096973 13 N s 354 -12.136540 16 N s
180 -10.181054 8 C px 124 -8.434155 6 C pz
122 -6.187735 6 C px 442 4.990573 19 N px
117 4.954359 6 C s 175 -4.945895 8 C s
25 4.670327 2 C px 85 4.536503 4 C pz
Vector 161 Occ=0.000000D+00 E= 5.461457D-01
MO Center= 9.8D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.935881 19 N s 49 -8.347632 3 C s
124 -5.889869 6 C pz 56 -5.810520 3 C pz
267 -5.360877 13 N s 153 5.070253 7 C pz
354 -5.071456 16 N s 204 -4.944161 9 C s
182 -4.715845 8 C pz 27 4.684627 2 C pz
Vector 162 Occ=0.000000D+00 E= 5.677217D-01
MO Center= -2.5D-01, 9.3D-02, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.357333 9 C s 153 14.704558 7 C pz
53 -14.450584 3 C s 150 -14.292318 7 C s
204 9.763029 9 C s 441 9.636568 19 N s
354 9.516296 16 N s 267 9.465362 13 N s
151 -9.177900 7 C px 27 7.464076 2 C pz
Vector 163 Occ=0.000000D+00 E= 5.777531D-01
MO Center= -4.0D-02, -6.9D-02, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.418392 19 N s 117 -8.108963 6 C s
175 -7.718239 8 C s 208 5.317276 9 C s
146 4.578162 7 C s 78 4.552483 4 C s
20 4.157247 2 C s 267 4.132406 13 N s
150 -3.915866 7 C s 176 -3.537595 8 C px
Vector 164 Occ=0.000000D+00 E= 5.785206D-01
MO Center= 5.7D-01, 1.6D-01, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -8.568817 16 N s 267 8.284253 13 N s
151 -6.379780 7 C px 175 6.241473 8 C s
20 -5.941116 2 C s 78 5.668963 4 C s
117 -5.688164 6 C s 25 -5.208869 2 C px
83 -4.062579 4 C px 153 -4.017517 7 C pz
Vector 165 Occ=0.000000D+00 E= 5.934913D-01
MO Center= 8.2D-01, 4.0D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.259310 9 C s 153 14.228339 7 C pz
204 14.277925 9 C s 53 -11.973587 3 C s
150 -10.147194 7 C s 151 -9.043129 7 C px
146 -8.438047 7 C s 121 7.080135 6 C s
179 7.069048 8 C s 85 6.534709 4 C pz
Vector 166 Occ=0.000000D+00 E= 5.961356D-01
MO Center= -5.4D-02, -8.7D-02, 8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.725209 13 N s 354 -11.680931 16 N s
117 8.611376 6 C s 175 -8.610132 8 C s
442 -4.752627 19 N px 470 4.184117 20 O s
499 -4.177287 21 O s 27 3.895044 2 C pz
20 3.619183 2 C s 78 -3.629252 4 C s
Vector 167 Occ=0.000000D+00 E= 6.183989D-01
MO Center= 2.0D-02, -1.5D-01, -3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.811925 3 C s 146 6.787605 7 C s
153 6.391521 7 C pz 208 6.360179 9 C s
117 -6.326996 6 C s 175 -6.264253 8 C s
152 -5.572076 7 C py 441 -5.521296 19 N s
151 -4.151071 7 C px 150 -3.943268 7 C s
Vector 168 Occ=0.000000D+00 E= 6.204737D-01
MO Center= 3.2D-01, -4.0D-02, -5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 -6.891887 16 N py 383 6.785733 17 O s
296 -6.729468 14 O s 269 6.565908 13 N py
412 -6.301542 18 O s 325 6.150685 15 O s
270 5.363633 13 N pz 83 -4.320097 4 C px
355 4.321187 16 N px 27 -3.468102 2 C pz
Vector 169 Occ=0.000000D+00 E= 6.277523D-01
MO Center= 4.7D-01, 1.4D-02, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -11.882120 19 N s 49 11.586308 3 C s
152 6.227269 7 C py 56 5.442912 3 C pz
208 4.981996 9 C s 210 -4.815556 9 C py
124 4.769237 6 C pz 226 -4.074373 10 H s
123 -4.017681 6 C py 180 -4.026078 8 C px
Vector 170 Occ=0.000000D+00 E= 6.307045D-01
MO Center= 1.8D-01, 1.3D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.196527 4 C px 27 5.494262 2 C pz
20 5.203026 2 C s 78 -5.210839 4 C s
25 5.025678 2 C px 3 -4.110647 1 H s
100 4.106185 5 H s 4 -3.792165 1 H s
101 3.779502 5 H s 54 -3.466207 3 C px
Vector 171 Occ=0.000000D+00 E= 6.436553D-01
MO Center= -5.2D-01, 1.2D-01, 8.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.039462 13 N s 354 -6.872691 16 N s
175 -6.416170 8 C s 83 -6.327232 4 C px
117 6.303169 6 C s 27 -6.162526 2 C pz
180 -5.089222 8 C px 3 4.696783 1 H s
100 -4.664843 5 H s 124 -4.509964 6 C pz
Vector 172 Occ=0.000000D+00 E= 6.463932D-01
MO Center= -1.4D-01, -4.2D-03, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 7.430521 7 C pz 124 -5.225990 6 C pz
354 -5.082493 16 N s 208 -4.910853 9 C s
267 -4.797843 13 N s 151 -4.676311 7 C px
226 4.644049 10 H s 182 -3.903936 8 C pz
180 3.704547 8 C px 117 3.590621 6 C s
Vector 173 Occ=0.000000D+00 E= 6.474369D-01
MO Center= -2.5D-01, -1.8D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.581157 8 C s 117 6.544892 6 C s
83 -5.315539 4 C px 27 -4.907734 2 C pz
267 4.834656 13 N s 354 -4.780189 16 N s
4 3.588435 1 H s 101 -3.579366 5 H s
180 -3.320520 8 C px 124 -3.089948 6 C pz
Vector 174 Occ=0.000000D+00 E= 6.537128D-01
MO Center= 7.8D-01, -5.2D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 39.040882 9 C s 204 15.538580 9 C s
150 -15.081438 7 C s 53 -13.250337 3 C s
226 -8.881656 10 H s 146 -8.440150 7 C s
182 7.383972 8 C pz 211 6.470154 9 C pz
124 6.248601 6 C pz 122 -5.103369 6 C px
Vector 175 Occ=0.000000D+00 E= 6.692893D-01
MO Center= 3.1D-01, 6.2D-02, -5.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.795555 9 C s 153 12.615199 7 C pz
53 -9.132126 3 C s 150 -8.726242 7 C s
151 -7.797618 7 C px 49 5.583400 3 C s
146 -4.607172 7 C s 85 4.003436 4 C pz
121 3.329490 6 C s 179 3.331524 8 C s
Vector 176 Occ=0.000000D+00 E= 6.818618D-01
MO Center= 4.5D-01, 1.1D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.677711 3 C s 153 -10.082656 7 C pz
267 9.940626 13 N s 354 9.925787 16 N s
146 9.408990 7 C s 441 -8.564447 19 N s
151 6.194830 7 C px 20 -5.997717 2 C s
78 -5.992274 4 C s 263 -4.649210 13 N s
Vector 177 Occ=0.000000D+00 E= 6.887001D-01
MO Center= 4.8D-01, -9.5D-02, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.749118 9 C s 150 -11.215381 7 C s
53 -10.714876 3 C s 153 10.166202 7 C pz
441 7.947660 19 N s 263 7.080668 13 N s
350 7.107759 16 N s 267 -6.338881 13 N s
354 -6.339331 16 N s 151 -6.191609 7 C px
Vector 178 Occ=0.000000D+00 E= 7.095424D-01
MO Center= -8.4D-02, -2.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.976632 2 C s 78 -11.987565 4 C s
117 7.350446 6 C s 175 -7.323695 8 C s
470 6.592296 20 O s 499 -6.604361 21 O s
25 -6.263828 2 C px 263 -6.126448 13 N s
350 6.119502 16 N s 442 -5.334629 19 N px
Vector 179 Occ=0.000000D+00 E= 7.161438D-01
MO Center= -5.0D-01, -4.0D-02, 8.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.823049 9 C s 150 -12.680552 7 C s
117 -12.484139 6 C s 175 -12.520687 8 C s
49 -12.116809 3 C s 53 -10.468422 3 C s
20 9.235341 2 C s 78 9.179120 4 C s
153 8.042028 7 C pz 146 7.265753 7 C s
Vector 180 Occ=0.000000D+00 E= 7.246287D-01
MO Center= -5.3D-01, 3.7D-02, 9.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.912908 3 C s 204 -9.880898 9 C s
437 -5.887300 19 N s 175 5.673682 8 C s
117 5.364949 6 C s 208 -5.319527 9 C s
441 -5.217133 19 N s 78 -4.797259 4 C s
20 -4.549850 2 C s 150 4.211686 7 C s
Vector 181 Occ=0.000000D+00 E= 7.250099D-01
MO Center= 3.5D-01, 7.9D-02, -6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -7.486601 7 C px 180 7.395928 8 C px
350 7.406841 16 N s 263 -7.197927 13 N s
122 7.121074 6 C px 124 4.979923 6 C pz
153 -4.742652 7 C pz 325 4.149087 15 O s
182 3.897650 8 C pz 25 -3.860512 2 C px
Vector 182 Occ=0.000000D+00 E= 7.420643D-01
MO Center= 2.2D-01, 2.7D-01, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.811114 2 C s 78 -6.722332 4 C s
50 -5.980835 3 C px 151 5.511035 7 C px
122 -4.760632 6 C px 180 -4.260874 8 C px
21 -4.048886 2 C px 81 -3.692127 4 C pz
263 3.705856 13 N s 350 -3.639498 16 N s
Vector 183 Occ=0.000000D+00 E= 7.427911D-01
MO Center= -2.0D-01, -2.3D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.725827 3 C s 78 -7.969271 4 C s
20 -6.869512 2 C s 267 4.632769 13 N s
354 4.399652 16 N s 437 -4.340606 19 N s
204 -4.113641 9 C s 117 2.622161 6 C s
175 2.386643 8 C s 79 -2.139269 4 C px
Vector 184 Occ=0.000000D+00 E= 7.568109D-01
MO Center= -5.2D-02, 1.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.413085 9 C s 204 13.246860 9 C s
150 -7.826870 7 C s 53 -7.406457 3 C s
149 7.031283 7 C pz 437 -6.882248 19 N s
78 -6.017529 4 C s 20 -5.941470 2 C s
56 5.466125 3 C pz 49 5.406203 3 C s
Vector 185 Occ=0.000000D+00 E= 7.772516D-01
MO Center= -1.3D-01, 3.8D-02, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.860478 3 C px 20 -10.609586 2 C s
78 10.555426 4 C s 81 9.379229 4 C pz
21 9.106573 2 C px 118 -8.813020 6 C px
52 7.940954 3 C pz 178 -7.927740 8 C pz
147 -7.458807 7 C px 149 -4.595279 7 C pz
Vector 186 Occ=0.000000D+00 E= 7.897437D-01
MO Center= 3.5D-01, -4.1D-02, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.307905 8 C pz 117 -4.895017 6 C s
175 4.901199 8 C s 20 -4.652083 2 C s
78 4.636696 4 C s 23 4.323685 2 C pz
118 4.311684 6 C px 81 -3.869417 4 C pz
263 -3.649243 13 N s 350 3.653287 16 N s
Vector 187 Occ=0.000000D+00 E= 8.019964D-01
MO Center= 3.5D-01, -1.1D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.919906 7 C s 117 -9.201352 6 C s
175 -9.181584 8 C s 49 -7.642710 3 C s
78 7.381219 4 C s 20 7.326383 2 C s
176 5.428580 8 C px 120 -4.125946 6 C pz
267 4.026589 13 N s 354 4.028266 16 N s
Vector 188 Occ=0.000000D+00 E= 8.200264D-01
MO Center= 2.6D-01, -1.1D-02, -4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.983676 9 C s 208 -6.519106 9 C s
49 -5.233880 3 C s 263 4.739857 13 N s
350 4.727279 16 N s 150 4.285249 7 C s
153 -4.182039 7 C pz 53 3.797283 3 C s
270 -3.659853 13 N pz 437 3.608485 19 N s
Vector 189 Occ=0.000000D+00 E= 8.244306D-01
MO Center= -1.3D+00, 3.0D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.444918 9 C s 153 5.688811 7 C pz
146 5.112847 7 C s 150 -4.822393 7 C s
55 4.719579 3 C py 53 -4.649397 3 C s
204 4.382686 9 C s 443 -3.623322 19 N py
151 -3.511777 7 C px 149 3.393829 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.341224D-01
MO Center= 3.1D-01, -4.1D-02, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 8.453458 6 C pz 20 7.282478 2 C s
78 -7.295313 4 C s 147 -6.670153 7 C px
178 -6.521058 8 C pz 176 6.165249 8 C px
263 -4.933563 13 N s 350 4.940697 16 N s
442 -4.372664 19 N px 149 -4.109562 7 C pz
Vector 191 Occ=0.000000D+00 E= 8.555063D-01
MO Center= 5.3D-01, -2.3D-02, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.641280 4 C s 20 10.460661 2 C s
120 4.521632 6 C pz 178 -3.978740 8 C pz
147 -3.635473 7 C px 263 -3.633172 13 N s
350 3.566120 16 N s 270 -3.540429 13 N pz
383 -3.220345 17 O s 296 3.183516 14 O s
Vector 192 Occ=0.000000D+00 E= 8.564178D-01
MO Center= 5.5D-01, -3.9D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.284301 9 C s 150 -11.789750 7 C s
153 11.493026 7 C pz 53 -10.653555 3 C s
146 10.263863 7 C s 204 8.245976 9 C s
151 -7.181928 7 C px 20 -6.672577 2 C s
78 -6.336824 4 C s 178 6.093087 8 C pz
Vector 193 Occ=0.000000D+00 E= 8.664509D-01
MO Center= 3.3D-01, 6.6D-02, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.453472 13 N s 354 -6.345134 16 N s
263 -5.708232 13 N s 325 -5.657140 15 O s
350 5.669319 16 N s 412 5.626088 18 O s
20 -4.325784 2 C s 78 4.338633 4 C s
118 4.148851 6 C px 176 4.052824 8 C px
Vector 194 Occ=0.000000D+00 E= 8.701246D-01
MO Center= -8.3D-01, 6.6D-02, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -10.269579 19 N s 204 9.732398 9 C s
208 7.362816 9 C s 49 -7.161250 3 C s
25 -5.316634 2 C px 149 5.266092 7 C pz
354 5.245964 16 N s 85 5.216295 4 C pz
267 5.130361 13 N s 175 -4.533581 8 C s
Vector 195 Occ=0.000000D+00 E= 8.951391D-01
MO Center= 4.8D-01, -8.6D-03, -7.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 7.529504 7 C px 178 4.951339 8 C pz
149 4.588481 7 C pz 117 4.383584 6 C s
175 -4.342886 8 C s 354 -3.861909 16 N s
267 3.840770 13 N s 118 3.685598 6 C px
120 -3.435364 6 C pz 20 -2.774452 2 C s
Vector 196 Occ=0.000000D+00 E= 9.035643D-01
MO Center= 1.4D-01, -9.8D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.475728 7 C s 204 -8.175408 9 C s
49 -6.019462 3 C s 208 -4.179026 9 C s
441 -4.069308 19 N s 437 3.909455 19 N s
124 -3.325824 6 C pz 149 -3.297518 7 C pz
178 3.295294 8 C pz 118 -3.092466 6 C px
Vector 197 Occ=0.000000D+00 E= 9.053132D-01
MO Center= 2.0D-01, -1.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.834760 7 C s 208 10.409608 9 C s
117 -8.945442 6 C s 175 -8.898614 8 C s
78 6.666846 4 C s 20 6.628208 2 C s
153 6.313170 7 C pz 53 -5.756497 3 C s
52 5.628976 3 C pz 150 -5.599853 7 C s
Vector 198 Occ=0.000000D+00 E= 9.114321D-01
MO Center= 3.4D-01, -1.4D-01, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -8.329446 8 C s 117 8.260621 6 C s
267 -7.443624 13 N s 354 7.397018 16 N s
118 6.815235 6 C px 147 6.311681 7 C px
178 6.158964 8 C pz 21 -4.221566 2 C px
149 3.917699 7 C pz 79 -3.417633 4 C px
Vector 199 Occ=0.000000D+00 E= 9.337592D-01
MO Center= 3.0D-01, 1.6D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.027560 3 C s 208 -9.637718 9 C s
437 -6.601692 19 N s 117 5.603005 6 C s
175 5.555903 8 C s 150 5.052595 7 C s
53 4.997481 3 C s 153 -4.410272 7 C pz
20 -3.236751 2 C s 78 -3.216373 4 C s
Vector 200 Occ=0.000000D+00 E= 9.440795D-01
MO Center= 6.5D-02, -1.0D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.661350 3 C s 204 6.907487 9 C s
146 -6.787385 7 C s 208 6.194703 9 C s
437 -6.164314 19 N s 149 3.242705 7 C pz
52 3.065648 3 C pz 440 2.648914 19 N pz
124 2.467670 6 C pz 150 -2.461496 7 C s
Vector 201 Occ=0.000000D+00 E= 9.585120D-01
MO Center= -3.3D-01, -3.4D-02, 5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.503933 3 C pz 437 -7.055471 19 N s
175 -6.482113 8 C s 117 -6.426226 6 C s
20 5.531403 2 C s 78 5.537784 4 C s
50 -4.532272 3 C px 124 4.149627 6 C pz
85 -3.953209 4 C pz 153 -3.578094 7 C pz
Vector 202 Occ=0.000000D+00 E= 9.718238D-01
MO Center= -5.0D-01, -1.7D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -3.682374 16 N s 263 3.631442 13 N s
118 -3.211974 6 C px 176 -3.025992 8 C px
25 2.216885 2 C px 147 -2.184060 7 C px
120 -1.877141 6 C pz 178 -1.875249 8 C pz
180 -1.820467 8 C px 85 1.797623 4 C pz
Vector 203 Occ=0.000000D+00 E= 9.813438D-01
MO Center= 1.2D-01, -9.9D-03, -2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -5.591066 8 C s 117 5.553506 6 C s
267 -4.421762 13 N s 354 4.403779 16 N s
81 4.298661 4 C pz 21 3.655789 2 C px
321 -2.880689 15 O s 408 2.876855 18 O s
20 2.648157 2 C s 78 -2.603343 4 C s
Vector 204 Occ=0.000000D+00 E= 1.009690D+00
MO Center= 2.3D-01, 4.2D-02, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 22.317870 7 C s 437 7.940642 19 N s
178 6.958432 8 C pz 118 -6.862803 6 C px
117 -6.822817 6 C s 175 -6.777413 8 C s
49 -6.543346 3 C s 204 -4.491726 9 C s
81 3.709141 4 C pz 149 3.629549 7 C pz
Vector 205 Occ=0.000000D+00 E= 1.016374D+00
MO Center= 3.2D-01, -1.4D-02, -5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.090956 8 C s 117 6.048775 6 C s
180 4.632038 8 C px 147 4.481493 7 C px
124 4.345713 6 C pz 263 -4.201188 13 N s
350 4.140365 16 N s 118 4.072622 6 C px
178 3.899131 8 C pz 85 -3.787988 4 C pz
Vector 206 Occ=0.000000D+00 E= 1.022330D+00
MO Center= 5.4D-01, 4.5D-02, -7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 4.076320 15 O s 412 -4.041626 18 O s
120 -3.049084 6 C pz 296 2.988776 14 O s
383 -2.875119 17 O s 176 -2.726246 8 C px
50 -2.710482 3 C px 23 2.672029 2 C pz
263 -2.638538 13 N s 81 -2.473345 4 C pz
Vector 207 Occ=0.000000D+00 E= 1.022552D+00
MO Center= -2.1D-02, -2.6D-02, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.043419 9 C s 153 5.944741 7 C pz
441 -5.732879 19 N s 49 -5.379736 3 C s
52 5.346893 3 C pz 150 -4.596540 7 C s
53 -4.497262 3 C s 151 -3.746522 7 C px
350 3.540766 16 N s 50 -3.434024 3 C px
Vector 208 Occ=0.000000D+00 E= 1.044812D+00
MO Center= 1.2D-01, 9.6D-03, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.284405 4 C s 20 13.144595 2 C s
49 -12.743673 3 C s 52 7.788329 3 C pz
79 5.636207 4 C px 50 -4.860391 3 C px
117 -4.726962 6 C s 175 -4.671846 8 C s
23 -4.544659 2 C pz 325 4.184662 15 O s
Vector 209 Occ=0.000000D+00 E= 1.050553D+00
MO Center= -6.9D-01, -4.9D-02, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.222317 4 C s 20 -4.727150 2 C s
120 -2.990759 6 C pz 180 -2.959647 8 C px
147 2.763536 7 C px 178 2.548855 8 C pz
117 -2.523897 6 C s 124 -2.491949 6 C pz
79 2.144938 4 C px 470 -1.926125 20 O s
Vector 210 Occ=0.000000D+00 E= 1.051585D+00
MO Center= -1.2D-02, 1.3D-02, 1.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.034392 2 C s 78 15.326635 4 C s
208 -9.920994 9 C s 52 9.319717 3 C pz
49 -9.101609 3 C s 175 -8.098105 8 C s
117 -7.835390 6 C s 23 -7.085045 2 C pz
79 6.837028 4 C px 437 -6.745194 19 N s
Vector 211 Occ=0.000000D+00 E= 1.065312D+00
MO Center= -8.0D-01, 1.8D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -5.274499 4 C s 20 5.087304 2 C s
118 -3.323116 6 C px 147 -3.292752 7 C px
178 -3.260442 8 C pz 296 2.913612 14 O s
383 -2.899054 17 O s 50 -2.416856 3 C px
149 -2.006764 7 C pz 470 1.959361 20 O s
Vector 212 Occ=0.000000D+00 E= 1.071629D+00
MO Center= -1.4D+00, 8.0D-02, 2.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.449430 9 C s 437 12.350604 19 N s
441 11.369990 19 N s 153 11.203119 7 C pz
470 -8.029384 20 O s 499 -7.977870 21 O s
53 -6.959458 3 C s 151 -6.957392 7 C px
27 6.543645 2 C pz 150 -6.543337 7 C s
Vector 213 Occ=0.000000D+00 E= 1.085665D+00
MO Center= -3.9D-01, -2.7D-02, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.598428 4 C s 20 10.536834 2 C s
117 -8.490948 6 C s 175 -8.406628 8 C s
49 -6.376470 3 C s 208 6.298711 9 C s
153 5.876845 7 C pz 146 5.540927 7 C s
204 5.469699 9 C s 149 5.435534 7 C pz
Vector 214 Occ=0.000000D+00 E= 1.088186D+00
MO Center= -2.2D-01, 4.6D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 13.247053 8 C s 117 13.128048 6 C s
146 -11.786430 7 C s 20 -10.871668 2 C s
78 -10.884606 4 C s 149 -7.028069 7 C pz
176 -5.790844 8 C px 23 5.283552 2 C pz
79 -5.126314 4 C px 120 4.941984 6 C pz
Vector 215 Occ=0.000000D+00 E= 1.092127D+00
MO Center= -2.8D-01, 2.3D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 6.521654 7 C px 117 5.321173 6 C s
175 -4.787696 8 C s 50 -4.681818 3 C px
118 4.233711 6 C px 178 4.179396 8 C pz
267 -3.889326 13 N s 354 3.878909 16 N s
149 3.838201 7 C pz 438 3.805859 19 N px
Vector 216 Occ=0.000000D+00 E= 1.100704D+00
MO Center= -4.9D-02, 2.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.507128 6 C s 175 -7.345034 8 C s
147 5.091874 7 C px 124 -4.921459 6 C pz
180 -4.512968 8 C px 383 4.367541 17 O s
354 -3.862845 16 N s 149 3.738398 7 C pz
499 -3.373170 21 O s 296 -3.191828 14 O s
Vector 217 Occ=0.000000D+00 E= 1.101804D+00
MO Center= 7.1D-01, -5.7D-02, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.245222 13 N s 354 10.577035 16 N s
204 -9.434338 9 C s 180 -7.692184 8 C px
124 7.092311 6 C pz 296 -6.784664 14 O s
49 -6.709616 3 C s 20 6.651954 2 C s
78 6.311200 4 C s 383 -6.092214 17 O s
Vector 218 Occ=0.000000D+00 E= 1.106817D+00
MO Center= 1.1D-01, 3.7D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.068843 2 C s 78 -7.754207 4 C s
120 5.177793 6 C pz 354 5.112203 16 N s
267 -4.879994 13 N s 470 4.689721 20 O s
499 -4.667510 21 O s 176 4.177522 8 C px
180 3.513451 8 C px 178 -3.394960 8 C pz
Vector 219 Occ=0.000000D+00 E= 1.113256D+00
MO Center= 3.2D-01, -3.8D-02, -5.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.544727 7 C s 175 -12.418112 8 C s
176 10.413799 8 C px 49 -9.610491 3 C s
20 9.507512 2 C s 149 7.545389 7 C pz
78 6.818963 4 C s 23 -6.286654 2 C pz
263 -4.610208 13 N s 52 4.232914 3 C pz
Vector 220 Occ=0.000000D+00 E= 1.113432D+00
MO Center= -5.5D-02, -5.0D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.765161 7 C s 49 -15.929521 3 C s
117 -15.927906 6 C s 78 14.418745 4 C s
20 12.765141 2 C s 175 -10.501785 8 C s
79 8.440861 4 C px 120 -8.393988 6 C pz
118 -8.285623 6 C px 147 -7.635172 7 C px
Vector 221 Occ=0.000000D+00 E= 1.126731D+00
MO Center= 1.6D-01, -2.2D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.879887 3 C s 146 -5.221499 7 C s
208 -4.661238 9 C s 21 4.348964 2 C px
81 -4.311106 4 C pz 204 -4.204109 9 C s
441 -2.713489 19 N s 52 -2.685135 3 C pz
267 -2.515354 13 N s 354 -2.503612 16 N s
Vector 222 Occ=0.000000D+00 E= 1.129877D+00
MO Center= 3.1D-01, 1.0D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.169869 9 C s 146 -7.557076 7 C s
117 7.273715 6 C s 175 7.251854 8 C s
53 -6.107141 3 C s 153 6.137280 7 C pz
204 5.375604 9 C s 150 -5.273412 7 C s
151 -3.917770 7 C px 56 3.895981 3 C pz
Vector 223 Occ=0.000000D+00 E= 1.140596D+00
MO Center= -5.4D-01, -1.3D-01, 8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 6.367158 4 C pz 21 5.658165 2 C px
175 -4.986216 8 C s 50 4.902231 3 C px
117 4.868909 6 C s 178 -4.795771 8 C pz
267 -4.244609 13 N s 354 4.255496 16 N s
118 -4.153931 6 C px 296 4.022931 14 O s
Vector 224 Occ=0.000000D+00 E= 1.145787D+00
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.428164 2 C s 78 -10.594906 4 C s
325 7.547295 15 O s 412 -7.415383 18 O s
178 -6.852569 8 C pz 296 -5.334846 14 O s
383 5.320041 17 O s 118 -5.093107 6 C px
147 -5.031941 7 C px 23 -4.985300 2 C pz
Vector 225 Occ=0.000000D+00 E= 1.148008D+00
MO Center= 2.2D-01, 2.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 25.708421 6 C s 175 25.669322 8 C s
146 -22.474199 7 C s 78 -20.797837 4 C s
20 -20.128728 2 C s 49 15.328702 3 C s
149 -13.578110 7 C pz 176 -13.352857 8 C px
120 12.200483 6 C pz 79 -10.546205 4 C px
Vector 226 Occ=0.000000D+00 E= 1.152373D+00
MO Center= 4.6D-01, 3.2D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.583879 8 C px 267 -3.550176 13 N s
354 3.550955 16 N s 117 2.898757 6 C s
124 2.781348 6 C pz 175 -2.683980 8 C s
499 -2.535325 21 O s 122 2.489576 6 C px
470 2.488974 20 O s 379 -2.424179 17 O s
Vector 227 Occ=0.000000D+00 E= 1.161298D+00
MO Center= 1.5D-01, -1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.228986 8 C s 117 -9.170464 6 C s
20 8.734876 2 C s 208 -8.424203 9 C s
78 8.000331 4 C s 441 -6.363483 19 N s
437 -5.957542 19 N s 23 -5.019200 2 C pz
52 4.954585 3 C pz 150 4.510803 7 C s
Vector 228 Occ=0.000000D+00 E= 1.165085D+00
MO Center= 2.9D-01, -8.1D-02, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.910974 4 C s 20 7.551183 2 C s
470 -7.576082 20 O s 499 7.394385 21 O s
383 6.328442 17 O s 296 -6.105355 14 O s
50 -5.903245 3 C px 355 5.298728 16 N px
442 4.964568 19 N px 270 4.890248 13 N pz
Vector 229 Occ=0.000000D+00 E= 1.169833D+00
MO Center= 5.2D-01, -7.9D-03, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 21.489162 2 C s 78 21.485793 4 C s
49 -21.289840 3 C s 146 21.176279 7 C s
175 -13.813185 8 C s 117 -13.716859 6 C s
79 9.763999 4 C px 149 9.647490 7 C pz
354 -9.571962 16 N s 267 -9.462592 13 N s
Vector 230 Occ=0.000000D+00 E= 1.180461D+00
MO Center= 5.3D-01, -5.6D-03, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 32.630990 9 C s 150 -15.539927 7 C s
153 15.481169 7 C pz 53 -15.319344 3 C s
49 12.349444 3 C s 78 -11.785167 4 C s
20 -11.168523 2 C s 151 -10.017786 7 C px
412 -7.833264 18 O s 325 -7.635123 15 O s
Vector 231 Occ=0.000000D+00 E= 1.181384D+00
MO Center= 3.2D-01, 3.4D-02, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -10.704939 13 N s 20 10.451451 2 C s
354 10.446035 16 N s 117 -9.873754 6 C s
175 9.684901 8 C s 78 -9.372730 4 C s
499 7.848556 21 O s 470 -7.664128 20 O s
383 -7.375831 17 O s 296 6.972916 14 O s
Vector 232 Occ=0.000000D+00 E= 1.185279D+00
MO Center= 7.0D-01, -4.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.507987 13 N s 354 -11.404883 16 N s
325 -10.015201 15 O s 175 -9.819294 8 C s
117 9.742275 6 C s 412 9.715183 18 O s
78 -7.783445 4 C s 20 7.557506 2 C s
180 -6.678264 8 C px 124 -5.771737 6 C pz
Vector 233 Occ=0.000000D+00 E= 1.191260D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.795450 9 C s 441 -15.621119 19 N s
20 14.044255 2 C s 78 14.112713 4 C s
117 -13.500066 6 C s 175 -13.305887 8 C s
153 11.650662 7 C pz 56 9.743935 3 C pz
146 9.704196 7 C s 53 -9.610252 3 C s
Vector 234 Occ=0.000000D+00 E= 1.197021D+00
MO Center= 6.6D-01, -2.7D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.970404 9 C s 153 9.221590 7 C pz
53 -8.533330 3 C s 204 8.124131 9 C s
150 -7.465930 7 C s 49 6.589119 3 C s
146 -6.396311 7 C s 151 -5.748119 7 C px
383 3.907207 17 O s 296 3.832799 14 O s
Vector 235 Occ=0.000000D+00 E= 1.208969D+00
MO Center= 5.3D-01, -5.2D-02, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.909123 7 C s 325 9.755136 15 O s
412 9.717382 18 O s 270 5.519181 13 N pz
175 -5.239099 8 C s 117 -5.149650 6 C s
355 -4.774829 16 N px 296 -4.726137 14 O s
383 -4.715866 17 O s 356 4.272692 16 N py
Vector 236 Occ=0.000000D+00 E= 1.214282D+00
MO Center= -3.5D-01, 6.6D-02, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.658852 14 O s 383 -7.667035 17 O s
325 -6.026261 15 O s 412 6.030289 18 O s
178 5.582457 8 C pz 81 -5.366712 4 C pz
118 4.811539 6 C px 21 -4.678881 2 C px
356 4.281314 16 N py 147 4.124661 7 C px
Vector 237 Occ=0.000000D+00 E= 1.224501D+00
MO Center= 2.4D-01, -6.2D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 14.423530 13 N s 354 -14.361155 16 N s
175 11.664671 8 C s 117 -11.593873 6 C s
180 -8.781623 8 C px 325 -8.610746 15 O s
412 8.626008 18 O s 147 -8.074636 7 C px
20 -7.982831 2 C s 78 7.929265 4 C s
Vector 238 Occ=0.000000D+00 E= 1.229686D+00
MO Center= -1.1D-01, 1.1D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.242423 13 N s 354 -11.113310 16 N s
175 -10.450096 8 C s 180 -10.299169 8 C px
117 9.512882 6 C s 470 -9.387174 20 O s
50 -8.533293 3 C px 499 8.484074 21 O s
124 -8.373651 6 C pz 147 8.111085 7 C px
Vector 239 Occ=0.000000D+00 E= 1.231867D+00
MO Center= -6.9D-03, 2.1D-02, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -13.084988 19 N s 49 12.918958 3 C s
354 -8.455396 16 N s 153 8.308833 7 C pz
208 7.844156 9 C s 267 -7.153891 13 N s
117 6.998232 6 C s 412 6.474358 18 O s
325 6.372025 15 O s 175 5.807726 8 C s
Vector 240 Occ=0.000000D+00 E= 1.234148D+00
MO Center= 4.8D-01, 6.7D-02, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 13.843169 13 N s 354 13.300717 16 N s
441 -12.423094 19 N s 208 -8.912765 9 C s
146 -8.187494 7 C s 204 6.438603 9 C s
150 5.987947 7 C s 325 -5.784314 15 O s
412 -5.746098 18 O s 292 5.551918 14 O s
Vector 241 Occ=0.000000D+00 E= 1.254089D+00
MO Center= -6.0D-02, -1.3D-01, 7.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.390035 9 C s 117 -10.704295 6 C s
175 -10.543703 8 C s 204 9.269755 9 C s
153 8.543336 7 C pz 53 -8.051150 3 C s
150 -7.890780 7 C s 20 7.238102 2 C s
78 7.207551 4 C s 149 6.685352 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.269458D+00
MO Center= 2.3D-02, 1.5D-01, -7.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.838030 9 C s 441 13.336975 19 N s
153 11.375956 7 C pz 150 -10.849269 7 C s
53 -9.440054 3 C s 296 -9.056637 14 O s
383 -8.894085 17 O s 325 8.545988 15 O s
412 8.408763 18 O s 151 -6.966359 7 C px
Vector 243 Occ=0.000000D+00 E= 1.277313D+00
MO Center= 2.8D-01, -8.4D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -11.527596 17 O s 296 11.430731 14 O s
470 -9.878695 20 O s 499 9.806766 21 O s
412 9.133793 18 O s 325 -9.007901 15 O s
270 -8.881580 13 N pz 442 8.921703 19 N px
355 -7.254202 16 N px 20 7.097571 2 C s
Vector 244 Occ=0.000000D+00 E= 1.287979D+00
MO Center= -1.3D-01, -2.9D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 9.691606 7 C px 442 7.559229 19 N px
178 7.405975 8 C pz 499 6.635444 21 O s
470 -6.580380 20 O s 118 6.084249 6 C px
149 6.090345 7 C pz 50 -5.990169 3 C px
180 -5.813302 8 C px 124 -5.098428 6 C pz
Vector 245 Occ=0.000000D+00 E= 1.295067D+00
MO Center= 3.9D-01, -2.0D-03, -6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.877776 3 C s 146 -16.079368 7 C s
208 15.590481 9 C s 20 -13.401010 2 C s
78 -13.360869 4 C s 149 -10.928189 7 C pz
176 -9.235451 8 C px 53 -7.378876 3 C s
79 -7.289606 4 C px 120 7.122921 6 C pz
Vector 246 Occ=0.000000D+00 E= 1.296125D+00
MO Center= 4.0D-01, -2.0D-03, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 23.380893 6 C s 175 23.322329 8 C s
20 -20.493718 2 C s 78 -20.492502 4 C s
208 -15.401679 9 C s 23 10.923070 2 C pz
146 -10.756107 7 C s 120 9.849590 6 C pz
441 9.395023 19 N s 79 -8.653109 4 C px
Vector 247 Occ=0.000000D+00 E= 1.309716D+00
MO Center= -6.6D-01, -4.4D-02, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.784741 9 C s 441 -13.996383 19 N s
117 -13.274133 6 C s 175 -13.299187 8 C s
56 8.639504 3 C pz 153 8.192333 7 C pz
53 -8.127901 3 C s 20 7.406290 2 C s
78 7.287319 4 C s 149 6.891648 7 C pz
Vector 248 Occ=0.000000D+00 E= 1.320558D+00
MO Center= -6.6D-01, -3.6D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.012528 20 O s 499 -15.051743 21 O s
442 -12.033050 19 N px 78 -9.773073 4 C s
20 9.608829 2 C s 466 -8.780897 20 O s
495 8.807581 21 O s 296 8.356579 14 O s
117 8.293321 6 C s 383 -8.305314 17 O s
Vector 249 Occ=0.000000D+00 E= 1.326268D+00
MO Center= -1.7D-01, 9.4D-02, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -11.107472 8 C s 117 10.975258 6 C s
442 4.995495 19 N px 147 4.752685 7 C px
118 4.333357 6 C px 50 -4.048738 3 C px
178 4.009107 8 C pz 180 -3.983506 8 C px
21 -3.934560 2 C px 20 3.785584 2 C s
Vector 250 Occ=0.000000D+00 E= 1.335669D+00
MO Center= -7.4D-01, 2.4D-02, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 14.282161 3 C px 470 -11.590318 20 O s
499 11.591179 21 O s 81 10.595771 4 C pz
442 9.977751 19 N px 21 9.735118 2 C px
52 8.845122 3 C pz 466 8.622003 20 O s
495 -8.622181 21 O s 20 -7.420972 2 C s
Vector 251 Occ=0.000000D+00 E= 1.350745D+00
MO Center= 3.8D-01, -6.8D-02, -6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.162323 7 C px 175 -5.112628 8 C s
117 5.071218 6 C s 325 3.783369 15 O s
412 -3.774806 18 O s 178 3.536118 8 C pz
120 -3.420440 6 C pz 149 3.215103 7 C pz
50 2.693204 3 C px 470 2.443295 20 O s
Vector 252 Occ=0.000000D+00 E= 1.353344D+00
MO Center= -4.2D-02, 1.2D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.567522 9 C s 146 10.380283 7 C s
49 -7.940970 3 C s 150 -6.459629 7 C s
437 5.706121 19 N s 53 -5.322121 3 C s
204 4.787001 9 C s 153 4.600480 7 C pz
354 -4.501303 16 N s 267 -3.807182 13 N s
Vector 253 Occ=0.000000D+00 E= 1.354111D+00
MO Center= 2.1D-01, 3.4D-02, -4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.363753 4 C s 20 7.145354 2 C s
178 -6.630329 8 C pz 118 -6.464594 6 C px
147 -5.950220 7 C px 267 -5.024804 13 N s
354 4.462632 16 N s 180 4.090223 8 C px
81 3.811238 4 C pz 325 3.777565 15 O s
Vector 254 Occ=0.000000D+00 E= 1.382957D+00
MO Center= 3.1D-01, 2.3D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.274776 3 C s 146 13.742290 7 C s
20 -10.578618 2 C s 78 -10.613413 4 C s
441 -7.763397 19 N s 45 -5.667631 3 C s
52 -4.818644 3 C pz 21 4.734211 2 C px
79 -4.642151 4 C px 66 -4.466794 3 C dyy
Vector 255 Occ=0.000000D+00 E= 1.387584D+00
MO Center= 4.4D-01, -1.8D-02, -7.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.796802 6 C s 175 -6.727654 8 C s
383 5.148356 17 O s 296 -5.093195 14 O s
83 -4.985824 4 C px 499 -4.544537 21 O s
470 4.476498 20 O s 25 -4.395025 2 C px
178 -4.245546 8 C pz 412 -4.197925 18 O s
Vector 256 Occ=0.000000D+00 E= 1.408875D+00
MO Center= -7.6D-02, -8.5D-02, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.091726 9 C s 49 -9.838577 3 C s
153 9.647067 7 C pz 53 -8.802375 3 C s
150 -8.371118 7 C s 204 7.830832 9 C s
78 6.358637 4 C s 20 6.269610 2 C s
151 -6.004727 7 C px 267 -3.307971 13 N s
Vector 257 Occ=0.000000D+00 E= 1.416841D+00
MO Center= -3.3D-02, -5.9D-02, 9.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -12.779402 8 C pz 78 -12.645234 4 C s
20 12.471952 2 C s 147 -11.953889 7 C px
118 -11.797146 6 C px 149 -7.674996 7 C pz
120 5.212913 6 C pz 81 4.371124 4 C pz
117 4.337247 6 C s 23 -3.904716 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.418003D+00
MO Center= 3.2D-01, -1.3D-01, -4.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.771881 8 C s 117 8.565699 6 C s
149 -6.651635 7 C pz 20 -5.028107 2 C s
120 4.722308 6 C pz 147 4.616205 7 C px
23 4.387087 2 C pz 78 -4.386141 4 C s
176 -4.249343 8 C px 79 -3.802514 4 C px
Vector 259 Occ=0.000000D+00 E= 1.430482D+00
MO Center= 7.4D-01, 1.3D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 24.782219 7 C s 117 -11.092082 6 C s
175 -11.111186 8 C s 208 9.783474 9 C s
178 8.907930 8 C pz 118 -8.730206 6 C px
150 -5.784082 7 C s 153 5.157554 7 C pz
78 -4.839725 4 C s 437 4.851674 19 N s
Vector 260 Occ=0.000000D+00 E= 1.458400D+00
MO Center= -1.4D-02, -3.6D-02, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.634310 2 C s 78 -24.486773 4 C s
175 -12.953355 8 C s 117 12.832858 6 C s
50 -10.031479 3 C px 176 8.672692 8 C px
120 8.310649 6 C pz 263 -8.133239 13 N s
350 8.140071 16 N s 21 -6.496327 2 C px
Vector 261 Occ=0.000000D+00 E= 1.465110D+00
MO Center= 2.4D-01, -1.7D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.969260 3 C s 78 -13.721377 4 C s
20 -13.617021 2 C s 117 12.881677 6 C s
175 12.806404 8 C s 146 -10.871959 7 C s
204 6.835883 9 C s 79 -3.626601 4 C px
441 -3.623151 19 N s 23 3.470218 2 C pz
Vector 262 Occ=0.000000D+00 E= 1.474322D+00
MO Center= 2.8D-01, -8.1D-02, -4.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.266829 7 C s 49 -12.279163 3 C s
117 -11.475856 6 C s 175 -11.491427 8 C s
350 4.615943 16 N s 263 4.574950 13 N s
21 -3.667236 2 C px 437 3.544578 19 N s
79 3.492349 4 C px 118 -3.339516 6 C px
Vector 263 Occ=0.000000D+00 E= 1.478410D+00
MO Center= 8.5D-01, 2.0D-02, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.314185 8 C s 117 6.058866 6 C s
50 4.993902 3 C px 81 4.526089 4 C pz
21 3.847989 2 C px 52 3.259291 3 C pz
325 -3.055643 15 O s 412 2.996710 18 O s
23 -2.652999 2 C pz 219 2.297980 9 C dxy
Vector 264 Occ=0.000000D+00 E= 1.479703D+00
MO Center= 3.5D-01, 4.3D-02, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -23.056833 3 C s 20 22.720582 2 C s
78 22.804105 4 C s 117 -10.930776 6 C s
175 -10.704474 8 C s 153 7.084558 7 C pz
52 6.859279 3 C pz 441 5.930638 19 N s
178 -5.813208 8 C pz 23 -5.731257 2 C pz
Vector 265 Occ=0.000000D+00 E= 1.483083D+00
MO Center= -1.2D+00, 8.0D-03, 2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.937423 7 C px 178 5.840284 8 C pz
118 4.525581 6 C px 149 3.868184 7 C pz
120 -3.087722 6 C pz 81 -2.425639 4 C pz
175 -2.401233 8 C s 20 -2.256171 2 C s
21 -2.084721 2 C px 117 1.942235 6 C s
Vector 266 Occ=0.000000D+00 E= 1.491335D+00
MO Center= -3.1D-02, 4.1D-02, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.604356 7 C px 117 5.221326 6 C s
178 5.005336 8 C pz 175 -4.566570 8 C s
118 4.378328 6 C px 149 3.237743 7 C pz
50 -2.653981 3 C px 120 -2.596018 6 C pz
81 -2.492501 4 C pz 21 -2.161574 2 C px
Vector 267 Occ=0.000000D+00 E= 1.499714D+00
MO Center= 6.4D-01, 3.4D-01, -1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 21.554462 6 C s 175 21.660949 8 C s
146 -20.694998 7 C s 20 -16.385972 2 C s
78 -16.373954 4 C s 49 12.586895 3 C s
149 -9.741811 7 C pz 176 -7.114799 8 C px
204 6.981327 9 C s 52 -6.779124 3 C pz
Vector 268 Occ=0.000000D+00 E= 1.525275D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 11.704773 9 C s 208 10.106356 9 C s
20 -5.440798 2 C s 78 -5.428980 4 C s
117 5.327931 6 C s 175 5.305144 8 C s
150 -4.163504 7 C s 81 3.900166 4 C pz
200 -3.837120 9 C s 178 3.643830 8 C pz
Vector 269 Occ=0.000000D+00 E= 1.534012D+00
MO Center= 5.8D-01, 3.4D-02, -9.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.010320 7 C s 117 -6.948339 6 C s
175 -6.973204 8 C s 149 5.044070 7 C pz
20 3.854080 2 C s 78 3.845668 4 C s
118 -3.477522 6 C px 200 3.440262 9 C s
176 3.276252 8 C px 147 -3.169481 7 C px
Vector 270 Occ=0.000000D+00 E= 1.546536D+00
MO Center= 3.4D-01, 1.2D-01, -5.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.759225 8 C pz 147 9.461522 7 C px
81 -8.760496 4 C pz 118 8.180516 6 C px
120 -7.641526 6 C pz 50 -7.077188 3 C px
21 -6.808409 2 C px 23 5.826935 2 C pz
149 5.826429 7 C pz 350 -4.368857 16 N s
Vector 271 Occ=0.000000D+00 E= 1.547154D+00
MO Center= -1.4D-01, -4.6D-02, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 12.348332 9 C s 208 10.893172 9 C s
49 -6.597484 3 C s 437 5.765153 19 N s
146 -5.456644 7 C s 53 -5.312086 3 C s
150 -5.337644 7 C s 441 4.937783 19 N s
153 4.281448 7 C pz 200 -3.952313 9 C s
Vector 272 Occ=0.000000D+00 E= 1.577112D+00
MO Center= 6.3D-01, -5.1D-02, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.809739 8 C pz 118 5.661959 6 C px
263 -5.500279 13 N s 350 5.495556 16 N s
147 4.825491 7 C px 21 -4.417745 2 C px
81 -4.390304 4 C pz 20 -4.334134 2 C s
78 4.317281 4 C s 267 3.268046 13 N s
Vector 273 Occ=0.000000D+00 E= 1.578791D+00
MO Center= -4.5D-01, 6.5D-02, 7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 7.175432 2 C px 118 -6.608114 6 C px
81 6.389774 4 C pz 50 6.292665 3 C px
178 -6.076242 8 C pz 147 -4.806808 7 C px
83 4.608438 4 C px 52 3.891793 3 C pz
3 -3.709734 1 H s 100 3.719028 5 H s
Vector 274 Occ=0.000000D+00 E= 1.597243D+00
MO Center= 7.3D-01, 9.9D-02, -1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.920636 7 C pz 204 7.675310 9 C s
146 7.040126 7 C s 118 -5.507968 6 C px
117 -5.443043 6 C s 175 -5.448495 8 C s
263 -4.948206 13 N s 350 -4.962411 16 N s
147 -4.916865 7 C px 176 4.937041 8 C px
Vector 275 Occ=0.000000D+00 E= 1.606445D+00
MO Center= 2.5D-01, -9.7D-02, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.953875 3 C px 81 11.795321 4 C pz
21 10.081484 2 C px 178 -9.582659 8 C pz
147 -8.061321 7 C px 118 -7.674645 6 C px
52 7.407057 3 C pz 23 -6.266806 2 C pz
120 5.988538 6 C pz 149 -4.982949 7 C pz
Vector 276 Occ=0.000000D+00 E= 1.616590D+00
MO Center= 8.8D-01, -1.3D-01, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.924136 9 C s 204 14.432889 9 C s
150 -9.738220 7 C s 53 -7.892885 3 C s
146 -5.838563 7 C s 117 -5.685669 6 C s
175 -5.677702 8 C s 226 -5.085447 10 H s
182 4.769702 8 C pz 267 4.535783 13 N s
Vector 277 Occ=0.000000D+00 E= 1.633737D+00
MO Center= 1.9D-02, -3.7D-02, -2.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -4.772738 6 C pz 176 -4.642142 8 C px
117 4.554574 6 C s 175 -4.519402 8 C s
20 -4.090146 2 C s 78 4.077282 4 C s
263 3.868875 13 N s 350 -3.830710 16 N s
264 -2.793132 13 N px 147 2.595761 7 C px
Vector 278 Occ=0.000000D+00 E= 1.643574D+00
MO Center= -3.9D-01, -9.9D-02, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.062812 6 C s 175 13.102375 8 C s
146 -12.715799 7 C s 20 -7.791514 2 C s
78 -7.782331 4 C s 149 -7.168775 7 C pz
437 -6.268852 19 N s 176 -6.022531 8 C px
120 5.264736 6 C pz 49 5.060768 3 C s
Vector 279 Occ=0.000000D+00 E= 1.658960D+00
MO Center= -2.0D-01, 1.7D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.138960 7 C s 149 10.043772 7 C pz
176 9.074206 8 C px 117 -8.563085 6 C s
175 -8.553331 8 C s 120 -6.895079 6 C pz
118 -6.612894 6 C px 208 -6.408541 9 C s
147 -6.190464 7 C px 200 6.058316 9 C s
Vector 280 Occ=0.000000D+00 E= 1.681269D+00
MO Center= -2.9D-01, -3.4D-02, 4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 11.667746 7 C s 175 -6.446501 8 C s
117 -6.396222 6 C s 49 -5.710991 3 C s
200 4.501527 9 C s 149 4.344380 7 C pz
20 4.243302 2 C s 78 4.206743 4 C s
204 -3.620523 9 C s 176 3.216699 8 C px
Vector 281 Occ=0.000000D+00 E= 1.744311D+00
MO Center= -9.9D-02, 7.4D-02, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.264267 7 C s 117 -11.225019 6 C s
175 -11.057063 8 C s 49 -10.990126 3 C s
78 7.002278 4 C s 20 6.879999 2 C s
149 4.708551 7 C pz 208 4.182980 9 C s
437 3.818932 19 N s 176 3.230924 8 C px
Vector 282 Occ=0.000000D+00 E= 1.746076D+00
MO Center= 1.8D-01, 2.9D-02, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.805390 8 C px 263 -5.595937 13 N s
350 5.591294 16 N s 20 4.823074 2 C s
120 4.841425 6 C pz 78 -4.747693 4 C s
118 3.302570 6 C px 175 -2.716088 8 C s
267 -2.615185 13 N s 117 2.600728 6 C s
Vector 283 Occ=0.000000D+00 E= 1.752654D+00
MO Center= 5.6D-01, 1.8D-02, -9.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 9.109502 8 C pz 147 8.455100 7 C px
118 7.820653 6 C px 50 -7.177334 3 C px
81 -7.042409 4 C pz 21 -6.437797 2 C px
149 5.322604 7 C pz 120 -4.588365 6 C pz
52 -4.457372 3 C pz 175 -3.062874 8 C s
Vector 284 Occ=0.000000D+00 E= 1.766182D+00
MO Center= 6.6D-01, -1.4D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -6.792581 9 C s 49 6.754132 3 C s
20 -6.091338 2 C s 78 -6.121025 4 C s
146 -5.633216 7 C s 176 -4.133603 8 C px
120 4.013338 6 C pz 117 3.968907 6 C s
175 3.895279 8 C s 351 3.131163 16 N px
Vector 285 Occ=0.000000D+00 E= 1.769036D+00
MO Center= 4.7D-01, -8.9D-03, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -8.723900 8 C pz 50 8.675530 3 C px
147 -8.712291 7 C px 81 8.224950 4 C pz
21 7.816695 2 C px 118 -7.610847 6 C px
149 -5.486089 7 C pz 52 5.367794 3 C pz
120 4.354382 6 C pz 175 3.571085 8 C s
Vector 286 Occ=0.000000D+00 E= 1.793681D+00
MO Center= -4.9D-01, 3.1D-02, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.388723 7 C s 176 7.589953 8 C px
117 -7.333761 6 C s 175 -7.315977 8 C s
437 7.168048 19 N s 149 6.455612 7 C pz
52 -6.202554 3 C pz 120 -6.217371 6 C pz
440 -5.816988 19 N pz 208 -5.750136 9 C s
Vector 287 Occ=0.000000D+00 E= 1.810679D+00
MO Center= 3.0D-01, 4.2D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.872710 7 C s 208 6.829438 9 C s
204 6.184462 9 C s 149 5.616194 7 C pz
118 -5.095875 6 C px 176 4.522914 8 C px
117 -3.573278 6 C s 175 -3.584710 8 C s
178 3.538754 8 C pz 147 -3.480243 7 C px
Vector 288 Occ=0.000000D+00 E= 1.830835D+00
MO Center= 3.4D-02, -3.6D-02, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.200130 13 N s 350 -7.171653 16 N s
176 -5.740136 8 C px 120 -5.387080 6 C pz
264 -5.335925 13 N px 267 -4.915644 13 N s
354 4.887061 16 N s 353 -4.302680 16 N pz
20 -3.940681 2 C s 78 3.942377 4 C s
Vector 289 Occ=0.000000D+00 E= 1.851033D+00
MO Center= -1.1D+00, 3.7D-02, 1.8D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.247687 2 C s 78 -10.257336 4 C s
50 -10.061486 3 C px 438 7.543146 19 N px
52 -6.224423 3 C pz 466 -5.545915 20 O s
495 5.544797 21 O s 263 5.286509 13 N s
350 -5.299351 16 N s 440 4.670378 19 N pz
Vector 290 Occ=0.000000D+00 E= 1.857620D+00
MO Center= -4.8D-01, -1.2D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.825529 19 N s 350 7.101945 16 N s
263 6.758236 13 N s 354 -4.895890 16 N s
146 -4.852378 7 C s 175 4.758031 8 C s
267 -4.731895 13 N s 117 4.698267 6 C s
204 4.402709 9 C s 441 -2.883427 19 N s
Vector 291 Occ=0.000000D+00 E= 1.866594D+00
MO Center= 3.4D-01, -1.1D-02, -4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 9.092164 13 N s 350 -8.786200 16 N s
50 3.860781 3 C px 81 3.699669 4 C pz
267 -3.629743 13 N s 354 3.431029 16 N s
21 3.278308 2 C px 52 2.437148 3 C pz
259 -2.244298 13 N s 346 2.182512 16 N s
Vector 292 Occ=0.000000D+00 E= 1.896293D+00
MO Center= -4.5D-01, 4.8D-02, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 19.949896 19 N s 146 12.992920 7 C s
350 -9.868132 16 N s 263 -9.818878 13 N s
208 -9.430926 9 C s 52 -7.993809 3 C pz
118 -6.670200 6 C px 440 -5.256937 19 N pz
176 5.082368 8 C px 441 -5.054881 19 N s
Vector 293 Occ=0.000000D+00 E= 1.920464D+00
MO Center= -4.3D-01, -9.5D-03, 7.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.494257 2 C s 78 -8.486626 4 C s
120 5.338070 6 C pz 50 -4.508087 3 C px
176 3.982355 8 C px 178 -3.979985 8 C pz
263 -3.431962 13 N s 350 3.417174 16 N s
94 2.839231 4 C dxz 52 -2.790827 3 C pz
Vector 294 Occ=0.000000D+00 E= 1.970585D+00
MO Center= -2.5D-01, -5.6D-02, 4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.359652 2 C s 78 10.362447 4 C s
117 -10.156840 6 C s 175 -10.160506 8 C s
49 -9.706604 3 C s 146 8.164466 7 C s
208 -6.214563 9 C s 149 6.083510 7 C pz
437 5.902760 19 N s 79 5.261520 4 C px
Vector 295 Occ=0.000000D+00 E= 1.995882D+00
MO Center= 1.1D-02, -2.9D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.549111 2 C s 78 -6.500203 4 C s
50 -4.232315 3 C px 118 -3.789606 6 C px
178 -3.751049 8 C pz 350 -3.286723 16 N s
263 3.189152 13 N s 34 3.070765 2 C dxx
94 -2.971539 4 C dxz 131 2.839830 6 C dxx
Vector 296 Occ=0.000000D+00 E= 1.999904D+00
MO Center= -1.8D-01, -3.8D-04, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.408328 19 N s 204 -4.803118 9 C s
263 -4.721441 13 N s 350 -4.654933 16 N s
200 4.330447 9 C s 208 -3.964451 9 C s
120 -3.579754 6 C pz 160 -3.211860 7 C dxx
165 -3.120879 7 C dzz 78 3.037491 4 C s
Vector 297 Occ=0.000000D+00 E= 2.040509D+00
MO Center= -1.2D-01, 1.3D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.555365 7 C s 208 -7.327906 9 C s
118 -5.627903 6 C px 178 4.976291 8 C pz
65 -4.741608 3 C dxz 36 -3.968881 2 C dxz
437 3.635731 19 N s 52 -3.537099 3 C pz
53 3.526457 3 C s 150 3.433313 7 C s
Vector 298 Occ=0.000000D+00 E= 2.049951D+00
MO Center= 4.5D-01, -6.7D-02, -7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.043142 2 C s 78 -9.047833 4 C s
120 6.080760 6 C pz 176 5.117256 8 C px
50 -4.589477 3 C px 263 -4.324248 13 N s
350 4.335408 16 N s 147 -3.800608 7 C px
178 -3.323576 8 C pz 52 -2.820275 3 C pz
Vector 299 Occ=0.000000D+00 E= 2.058900D+00
MO Center= -1.6D+00, 4.5D-02, 2.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 1.529362 19 N dyz 510 -1.323463 21 O dxy
55 1.256290 3 C py 481 1.195227 20 O dxy
437 1.152078 19 N s 443 -1.035487 19 N py
67 0.956691 3 C dyz 439 0.938933 19 N py
452 -0.943098 19 N dxy 49 -0.930615 3 C s
Vector 300 Occ=0.000000D+00 E= 2.079940D+00
MO Center= 6.9D-01, -5.7D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.139927 8 C pz 118 3.550911 6 C px
20 -3.135969 2 C s 78 3.126323 4 C s
147 3.060443 7 C px 133 2.136018 6 C dxz
120 -2.115910 6 C pz 149 1.900654 7 C pz
81 -1.868317 4 C pz 350 -1.769141 16 N s
Vector 301 Occ=0.000000D+00 E= 2.085182D+00
MO Center= 4.0D-01, -3.6D-02, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.702545 7 C s 65 3.284367 3 C dxz
117 -3.079326 6 C s 175 -3.079010 8 C s
36 2.504827 2 C dxz 441 -2.204787 19 N s
49 2.103162 3 C s 118 -1.916625 6 C px
92 1.792480 4 C dxx 2 -1.775762 1 H s
Vector 302 Occ=0.000000D+00 E= 2.117771D+00
MO Center= 2.2D-01, 6.6D-02, -3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.710930 2 C s 78 10.710293 4 C s
49 -8.135856 3 C s 437 -6.215960 19 N s
52 5.391182 3 C pz 117 -5.396784 6 C s
175 -5.400810 8 C s 65 -5.136375 3 C dxz
178 -4.568946 8 C pz 23 -4.439477 2 C pz
Vector 303 Occ=0.000000D+00 E= 2.132925D+00
MO Center= 2.2D-01, -5.7D-02, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.739987 13 N s 350 -7.741934 16 N s
2 -4.168040 1 H s 99 4.170726 5 H s
92 -3.934938 4 C dxx 117 -3.504216 6 C s
175 3.493869 8 C s 189 -3.398193 8 C dxx
39 3.201233 2 C dzz 36 3.140846 2 C dxz
Vector 304 Occ=0.000000D+00 E= 2.179444D+00
MO Center= -1.4D-01, -2.6D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -6.078524 3 C dxz 2 5.817169 1 H s
99 5.814740 5 H s 146 -5.749684 7 C s
92 -5.487501 4 C dxx 36 -5.411257 2 C dxz
441 4.842373 19 N s 49 -4.447828 3 C s
39 -4.195238 2 C dzz 68 4.075161 3 C dzz
Vector 305 Occ=0.000000D+00 E= 2.234954D+00
MO Center= -9.1D-01, 9.4D-03, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.172543 13 N s 354 -2.176586 16 N s
263 2.053929 13 N s 350 -1.932510 16 N s
452 -1.898159 19 N dxy 133 -1.824721 6 C dxz
189 1.812520 8 C dxx 296 -1.734388 14 O s
383 1.716036 17 O s 369 1.706364 16 N dzz
Vector 306 Occ=0.000000D+00 E= 2.245162D+00
MO Center= 5.2D-01, -3.7D-02, -9.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.515732 16 N s 263 6.466992 13 N s
204 -4.313347 9 C s 153 4.112381 7 C pz
208 3.797443 9 C s 367 -2.875018 16 N dyy
280 -2.804777 13 N dyy 346 -2.720011 16 N s
277 -2.697839 13 N dxx 259 -2.682781 13 N s
Vector 307 Occ=0.000000D+00 E= 2.268060D+00
MO Center= 6.3D-02, 2.3D-02, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.812479 2 C s 78 -4.801679 4 C s
117 3.285845 6 C s 175 -3.268327 8 C s
133 -2.683545 6 C dxz 120 2.649830 6 C pz
189 2.289621 8 C dxx 176 2.091826 8 C px
2 2.053189 1 H s 92 2.057581 4 C dxx
Vector 308 Occ=0.000000D+00 E= 2.283609D+00
MO Center= 3.2D-01, 6.9D-02, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -3.650885 13 N s 354 3.654810 16 N s
136 3.538591 6 C dzz 92 -3.163333 4 C dxx
189 -3.155703 8 C dxx 2 -3.133766 1 H s
99 3.127001 5 H s 39 2.949582 2 C dzz
364 -2.343623 16 N dxx 191 2.268082 8 C dxz
Vector 309 Occ=0.000000D+00 E= 2.318687D+00
MO Center= -6.6D-01, -5.5D-02, 1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.635412 9 C s 437 -7.139640 19 N s
146 -5.157322 7 C s 53 -4.425787 3 C s
150 -4.346878 7 C s 441 -4.227422 19 N s
153 3.524230 7 C pz 456 3.266163 19 N dzz
451 3.166922 19 N dxx 68 -2.830398 3 C dzz
Vector 310 Occ=0.000000D+00 E= 2.319817D+00
MO Center= 3.7D-01, -9.4D-02, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.787828 8 C px 267 -2.509172 13 N s
354 2.502600 16 N s 117 2.357305 6 C s
175 -2.367075 8 C s 124 2.223421 6 C pz
263 -2.171258 13 N s 350 2.157461 16 N s
191 -2.114856 8 C dxz 122 1.870811 6 C px
Vector 311 Occ=0.000000D+00 E= 2.413239D+00
MO Center= 2.0D-01, -2.3D-02, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.410298 7 C s 149 -6.423964 7 C pz
49 6.063356 3 C s 117 5.867804 6 C s
175 5.861262 8 C s 350 5.330908 16 N s
65 5.303488 3 C dxz 263 5.326247 13 N s
36 4.987197 2 C dxz 20 -4.925970 2 C s
Vector 312 Occ=0.000000D+00 E= 2.462330D+00
MO Center= 3.8D-01, 2.0D-01, -6.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.810839 7 C dxz 133 5.333052 6 C dxz
208 4.441034 9 C s 292 4.073550 14 O s
379 4.077152 17 O s 191 3.059422 8 C dxz
437 -2.992640 19 N s 194 -2.959539 8 C dzz
354 2.528204 16 N s 52 2.512853 3 C pz
Vector 313 Occ=0.000000D+00 E= 2.485568D+00
MO Center= 7.8D-01, -1.9D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.153447 13 N s 354 -5.150085 16 N s
321 5.009900 15 O s 408 -4.992473 18 O s
117 3.954480 6 C s 175 -3.971309 8 C s
292 3.784526 14 O s 379 -3.782409 17 O s
263 -3.606493 13 N s 350 3.594954 16 N s
Vector 314 Occ=0.000000D+00 E= 2.498828D+00
MO Center= -1.8D+00, 2.7D-02, 2.9D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.890196 19 N s 208 7.950915 9 C s
466 -6.973349 20 O s 495 -6.977522 21 O s
153 5.272020 7 C pz 441 -5.045347 19 N s
53 -4.261158 3 C s 496 -3.773339 21 O px
150 -3.621335 7 C s 151 -3.276048 7 C px
Vector 315 Occ=0.000000D+00 E= 2.515191D+00
MO Center= 3.7D-01, 5.2D-03, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.230284 7 C dxz 133 5.171248 6 C dxz
208 4.738502 9 C s 194 -4.223548 8 C dzz
36 -3.858444 2 C dxz 321 -3.634438 15 O s
408 -3.638571 18 O s 264 3.430617 13 N px
176 3.358712 8 C px 97 3.254978 4 C dzz
Vector 316 Occ=0.000000D+00 E= 2.522314D+00
MO Center= 6.8D-01, -2.7D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.088876 15 O s 408 5.094326 18 O s
292 -3.412960 14 O s 379 -3.416640 17 O s
266 2.948479 13 N pz 352 2.859932 16 N py
265 2.810153 13 N py 353 2.390466 16 N pz
411 2.202005 18 O pz 325 2.033696 15 O s
Vector 317 Occ=0.000000D+00 E= 2.533908D+00
MO Center= 5.3D-01, 9.2D-02, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 5.669130 14 O s 379 -5.662907 17 O s
321 -4.675035 15 O s 408 4.659657 18 O s
266 -3.828558 13 N pz 352 3.468538 16 N py
265 -3.308565 13 N py 351 -3.209067 16 N px
325 -2.873321 15 O s 412 2.864225 18 O s
Vector 318 Occ=0.000000D+00 E= 2.559111D+00
MO Center= -1.7D+00, 3.6D-02, 2.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 -8.758333 20 O s 495 8.742685 21 O s
438 8.339884 19 N px 50 -6.930547 3 C px
20 5.438394 2 C s 78 -5.444072 4 C s
440 5.164556 19 N pz 496 4.502388 21 O px
52 -4.286389 3 C pz 469 4.033884 20 O pz
Vector 319 Occ=0.000000D+00 E= 2.596462D+00
MO Center= -1.7D-01, 1.5D-02, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.721892 9 C s 153 3.235154 7 C pz
321 2.759206 15 O s 408 2.765998 18 O s
53 -2.453356 3 C s 150 -2.388935 7 C s
379 -2.116719 17 O s 78 2.101559 4 C s
20 2.090659 2 C s 292 -2.092274 14 O s
Vector 320 Occ=0.000000D+00 E= 2.629816D+00
MO Center= 6.4D-01, -6.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 4.470193 16 N s 267 4.434681 13 N s
146 -2.985843 7 C s 379 2.417039 17 O s
292 2.399607 14 O s 437 -2.068518 19 N s
194 -1.980703 8 C dzz 412 -1.950538 18 O s
325 -1.934525 15 O s 264 -1.810770 13 N px
Vector 321 Occ=0.000000D+00 E= 2.635289D+00
MO Center= 5.7D-01, -1.7D-02, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.615278 13 N s 354 -5.592455 16 N s
147 4.139199 7 C px 178 3.053580 8 C pz
120 -2.803425 6 C pz 149 2.547333 7 C pz
325 -2.146946 15 O s 412 2.137514 18 O s
20 -2.119678 2 C s 78 2.111449 4 C s
Vector 322 Occ=0.000000D+00 E= 2.666085D+00
MO Center= -7.9D-01, 6.8D-02, 1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.238601 2 C dxz 438 -3.500739 19 N px
466 3.186234 20 O s 495 -3.193366 21 O s
65 3.042139 3 C dxz 68 3.040534 3 C dzz
63 -3.022314 3 C dxx 50 2.967144 3 C px
92 -2.924881 4 C dxx 16 2.605150 2 C s
Vector 323 Occ=0.000000D+00 E= 2.719829D+00
MO Center= -1.6D+00, 4.7D-02, 2.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.081019 19 N s 146 5.000941 7 C s
49 -4.220158 3 C s 437 4.149651 19 N s
149 3.746223 7 C pz 453 3.655731 19 N dxz
65 -3.618614 3 C dxz 118 -3.410540 6 C px
176 3.307765 8 C px 470 -3.297943 20 O s
Vector 324 Occ=0.000000D+00 E= 2.794752D+00
MO Center= 1.2D+00, -9.0D-02, -1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.035120 2 C s 78 9.037865 4 C s
117 -5.882963 6 C s 175 -5.867799 8 C s
23 -4.648282 2 C pz 52 4.454131 3 C pz
437 -4.280857 19 N s 49 -4.244044 3 C s
79 4.044609 4 C px 120 -3.672491 6 C pz
Vector 325 Occ=0.000000D+00 E= 2.811478D+00
MO Center= -4.6D-01, 2.5D-02, 7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.681964 13 N s 354 -1.683631 16 N s
412 1.246121 18 O s 325 -1.231892 15 O s
18 -1.223331 2 C py 76 1.224081 4 C py
263 1.154145 13 N s 350 -1.141939 16 N s
180 -1.038606 8 C px 81 1.023886 4 C pz
Vector 326 Occ=0.000000D+00 E= 2.834598D+00
MO Center= 1.0D+00, 1.5D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.322039 11 H s 245 -3.219380 12 H s
205 3.003451 9 C px 147 -2.174263 7 C px
379 -2.005120 17 O s 207 1.878888 9 C pz
118 -1.741803 6 C px 292 1.725606 14 O s
351 -1.690411 16 N px 350 -1.668793 16 N s
Vector 327 Occ=0.000000D+00 E= 2.836096D+00
MO Center= -1.3D-01, -1.0D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.528366 7 C s 20 -2.182973 2 C s
78 -2.101160 4 C s 178 1.978677 8 C pz
292 -1.903972 14 O s 118 -1.881808 6 C px
149 1.648556 7 C pz 379 -1.625427 17 O s
321 1.530349 15 O s 204 1.488849 9 C s
Vector 328 Occ=0.000000D+00 E= 2.889708D+00
MO Center= 2.7D-01, -8.0D-03, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.937914 13 N s 354 2.936601 16 N s
325 -2.656330 15 O s 412 -2.656276 18 O s
20 -2.408090 2 C s 78 -2.407224 4 C s
204 2.332735 9 C s 49 2.090253 3 C s
52 -1.347773 3 C pz 144 1.333003 7 C py
Vector 329 Occ=0.000000D+00 E= 2.930604D+00
MO Center= 3.9D-01, 4.8D-02, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.189051 13 N s 354 -2.182757 16 N s
20 -1.639980 2 C s 78 1.625091 4 C s
325 -1.589228 15 O s 412 1.584098 18 O s
178 1.455085 8 C pz 147 1.329244 7 C px
50 1.304796 3 C px 235 1.162403 11 H s
Vector 330 Occ=0.000000D+00 E= 2.981060D+00
MO Center= -4.4D-01, 3.8D-02, 7.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.899949 2 C s 78 -6.888764 4 C s
79 -5.326931 4 C px 176 4.441546 8 C px
2 4.357335 1 H s 99 -4.357667 5 H s
23 -4.180671 2 C pz 117 3.948722 6 C s
175 -3.957749 8 C s 470 -3.668975 20 O s
Vector 331 Occ=0.000000D+00 E= 3.027473D+00
MO Center= -6.1D-02, 2.0D-03, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 2.077006 19 N px 470 -1.794063 20 O s
499 1.796641 21 O s 191 -1.613041 8 C dxz
292 -1.555183 14 O s 379 1.556453 17 O s
178 1.544487 8 C pz 120 -1.505375 6 C pz
20 -1.438472 2 C s 78 1.445056 4 C s
Vector 332 Occ=0.000000D+00 E= 3.060786D+00
MO Center= 8.5D-01, 1.9D-02, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.634976 9 C s 20 -5.985011 2 C s
78 -5.989690 4 C s 267 -5.098055 13 N s
354 -5.066825 16 N s 150 -4.960734 7 C s
53 -4.915811 3 C s 117 4.415162 6 C s
175 4.417843 8 C s 153 3.799281 7 C pz
Vector 333 Occ=0.000000D+00 E= 3.076986D+00
MO Center= -8.3D-02, 1.8D-02, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.023835 7 C py 55 0.988035 3 C py
117 -0.986685 6 C s 175 -0.983117 8 C s
152 -0.969687 7 C py 93 -0.916835 4 C dxy
47 0.886522 3 C py 26 -0.822836 2 C py
84 -0.826840 4 C py 20 0.806794 2 C s
Vector 334 Occ=0.000000D+00 E= 3.080198D+00
MO Center= 2.5D-01, -3.6D-03, -4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.265825 16 N s 267 5.229074 13 N s
412 3.652626 18 O s 325 -3.628000 15 O s
383 2.471286 17 O s 296 -2.456145 14 O s
408 -2.383670 18 O s 321 2.367514 15 O s
180 -2.189292 8 C px 263 1.796567 13 N s
Vector 335 Occ=0.000000D+00 E= 3.137067D+00
MO Center= 6.9D-01, -6.1D-02, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 6.168093 9 C s 208 3.254316 9 C s
149 3.061408 7 C pz 175 2.696630 8 C s
20 -2.679669 2 C s 78 -2.631624 4 C s
117 2.584449 6 C s 146 1.998812 7 C s
118 -1.958774 6 C px 325 -1.959717 15 O s
Vector 336 Occ=0.000000D+00 E= 3.139706D+00
MO Center= 6.8D-01, -5.6D-02, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -5.265106 18 O s 325 5.212381 15 O s
117 4.951377 6 C s 175 -4.890393 8 C s
408 4.220075 18 O s 321 -4.175039 15 O s
147 3.610918 7 C px 178 3.207465 8 C pz
118 3.116937 6 C px 21 -2.497508 2 C px
Vector 337 Occ=0.000000D+00 E= 3.143811D+00
MO Center= 5.3D-01, -9.9D-02, -8.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.741099 19 N s 208 5.000061 9 C s
146 3.498095 7 C s 204 -3.391439 9 C s
470 -3.089631 20 O s 499 -3.070686 21 O s
153 3.007895 7 C pz 225 2.851955 10 H s
150 -2.606523 7 C s 53 -2.323881 3 C s
Vector 338 Occ=0.000000D+00 E= 3.160191D+00
MO Center= -4.3D-01, 6.3D-03, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.546672 19 N s 149 -3.691088 7 C pz
204 -3.572352 9 C s 117 3.385008 6 C s
175 3.385592 8 C s 499 -3.276760 21 O s
470 -3.258391 20 O s 146 -2.648469 7 C s
133 -2.536151 6 C dxz 162 -2.517306 7 C dxz
Vector 339 Occ=0.000000D+00 E= 3.192392D+00
MO Center= 3.9D-01, 6.4D-03, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.774837 7 C s 204 3.550942 9 C s
149 3.496512 7 C pz 441 3.354653 19 N s
225 -2.863047 10 H s 147 -2.191972 7 C px
470 -2.151866 20 O s 499 -2.099271 21 O s
153 2.046965 7 C pz 133 -1.891658 6 C dxz
Vector 340 Occ=0.000000D+00 E= 3.194684D+00
MO Center= 3.8D-01, 5.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.671012 14 O s 383 9.660238 17 O s
292 -7.653251 14 O s 379 -7.646623 17 O s
267 -5.177121 13 N s 354 -5.163352 16 N s
441 4.457485 19 N s 325 -3.971218 15 O s
412 -3.973796 18 O s 270 -3.484662 13 N pz
Vector 341 Occ=0.000000D+00 E= 3.205253D+00
MO Center= 3.0D-02, 5.1D-01, -1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.084938 14 O s 383 -9.096201 17 O s
292 -7.826145 14 O s 379 7.827447 17 O s
267 -5.186665 13 N s 354 5.201802 16 N s
270 -3.995522 13 N pz 355 -3.847102 16 N px
356 3.492754 16 N py 470 -3.258456 20 O s
Vector 342 Occ=0.000000D+00 E= 3.232001D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.443307 15 O s 412 6.447440 18 O s
321 -5.652481 15 O s 408 -5.647906 18 O s
267 -5.033632 13 N s 354 -5.011893 16 N s
146 3.185265 7 C s 204 3.109679 9 C s
208 -2.689251 9 C s 149 2.603914 7 C pz
Vector 343 Occ=0.000000D+00 E= 3.244581D+00
MO Center= -9.8D-01, -4.2D-04, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 11.163015 20 O s 499 -11.205135 21 O s
442 -8.094811 19 N px 495 7.416430 21 O s
466 -7.373998 20 O s 444 -5.005004 19 N pz
25 -3.426620 2 C px 85 -3.261191 4 C pz
325 3.012304 15 O s 412 -3.015987 18 O s
Vector 344 Occ=0.000000D+00 E= 3.250689D+00
MO Center= -4.9D-01, 4.8D-02, 8.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.729344 20 O s 499 -8.507892 21 O s
466 -6.511545 20 O s 495 6.245751 21 O s
442 -5.958074 19 N px 296 4.131953 14 O s
383 -4.026660 17 O s 444 -3.723376 19 N pz
175 -3.550619 8 C s 117 3.483082 6 C s
Vector 345 Occ=0.000000D+00 E= 3.251263D+00
MO Center= -3.1D-01, 2.8D-02, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.482055 3 C s 441 3.488218 19 N s
495 3.200168 21 O s 412 2.732659 18 O s
499 -2.715970 21 O s 466 2.699869 20 O s
408 -2.483784 18 O s 325 2.411849 15 O s
321 -2.288231 15 O s 146 -2.147445 7 C s
Vector 346 Occ=0.000000D+00 E= 3.263807D+00
MO Center= -5.2D-01, 4.6D-02, 8.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.071372 4 C s 20 3.932303 2 C s
49 -3.169253 3 C s 175 -2.423861 8 C s
117 -2.382799 6 C s 208 2.320610 9 C s
153 2.279323 7 C pz 85 2.098043 4 C pz
124 -2.055624 6 C pz 150 -1.843717 7 C s
Vector 347 Occ=0.000000D+00 E= 3.264213D+00
MO Center= 2.0D-01, -4.8D-02, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -3.592044 21 O s 470 3.360882 20 O s
442 -2.678127 19 N px 408 2.439377 18 O s
412 -2.391638 18 O s 321 -2.194881 15 O s
325 2.137699 15 O s 495 2.100587 21 O s
466 -1.885720 20 O s 25 -1.698868 2 C px
Vector 348 Occ=0.000000D+00 E= 3.278689D+00
MO Center= 8.9D-01, -1.4D-01, -1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.987538 15 O s 412 -7.981355 18 O s
321 -6.490077 15 O s 408 6.486959 18 O s
267 -5.778288 13 N s 354 5.771362 16 N s
117 -4.723250 6 C s 175 4.713980 8 C s
147 -4.189138 7 C px 180 3.522702 8 C px
Vector 349 Occ=0.000000D+00 E= 3.289486D+00
MO Center= -6.5D-01, 3.2D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 12.265820 19 N s 208 7.572514 9 C s
20 -6.780938 2 C s 78 -6.788658 4 C s
470 -5.767120 20 O s 499 -5.768583 21 O s
204 5.404421 9 C s 466 5.160544 20 O s
495 5.166021 21 O s 56 -4.403046 3 C pz
Vector 350 Occ=0.000000D+00 E= 3.318573D+00
MO Center= 3.9D-01, -1.6D-02, -6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.049524 6 C s 175 -5.027748 8 C s
20 -3.688001 2 C s 78 3.667306 4 C s
296 -2.896916 14 O s 383 2.910060 17 O s
147 2.708880 7 C px 408 2.367064 18 O s
412 -2.363356 18 O s 321 -2.339629 15 O s
Vector 351 Occ=0.000000D+00 E= 3.347384D+00
MO Center= 1.1D+00, -2.8D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.685982 15 O s 408 5.679825 18 O s
175 4.820167 8 C s 117 4.795601 6 C s
325 -4.811274 15 O s 412 -4.809563 18 O s
225 4.607002 10 H s 49 4.504628 3 C s
78 -4.384896 4 C s 20 -4.348534 2 C s
Vector 352 Occ=0.000000D+00 E= 3.355154D+00
MO Center= 2.9D-01, 2.8D-02, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.918949 2 C s 78 6.920992 4 C s
49 -5.848187 3 C s 117 -5.722267 6 C s
175 -5.705978 8 C s 441 -5.549753 19 N s
146 5.127180 7 C s 79 3.490811 4 C px
56 3.017335 3 C pz 23 -2.887574 2 C pz
Vector 353 Occ=0.000000D+00 E= 3.381776D+00
MO Center= 8.7D-02, -3.0D-02, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -8.221234 7 C s 49 8.129829 3 C s
204 5.664778 9 C s 208 4.819562 9 C s
20 -3.758762 2 C s 78 -3.721909 4 C s
441 -2.912882 19 N s 53 -2.611404 3 C s
79 -2.251005 4 C px 45 -1.932087 3 C s
Vector 354 Occ=0.000000D+00 E= 3.404430D+00
MO Center= -5.3D-02, 1.8D-02, -5.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.731993 3 C px 81 3.725607 4 C pz
78 3.663228 4 C s 52 3.192504 3 C pz
49 -2.879301 3 C s 118 -2.782113 6 C px
146 2.640916 7 C s 21 2.565929 2 C px
178 -1.893836 8 C pz 175 -1.734237 8 C s
Vector 355 Occ=0.000000D+00 E= 3.404680D+00
MO Center= 7.8D-02, 2.1D-02, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.594488 3 C s 146 -11.570430 7 C s
20 -7.090420 2 C s 204 6.823219 9 C s
208 6.551013 9 C s 78 -6.142934 4 C s
21 3.953317 2 C px 79 -3.717206 4 C px
354 3.366903 16 N s 267 3.257091 13 N s
Vector 356 Occ=0.000000D+00 E= 3.440356D+00
MO Center= -4.2D-01, 3.5D-02, 6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.129686 2 C s 78 -6.119719 4 C s
117 3.474288 6 C s 175 -3.477919 8 C s
470 3.211105 20 O s 499 -3.218114 21 O s
466 -2.815157 20 O s 495 2.820797 21 O s
180 2.798211 8 C px 25 -2.783369 2 C px
Vector 357 Occ=0.000000D+00 E= 3.445385D+00
MO Center= 9.9D-02, 3.3D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.585985 3 C px 81 3.068841 4 C pz
21 2.727939 2 C px 178 -2.459690 8 C pz
117 2.419990 6 C s 175 -2.395202 8 C s
52 2.204605 3 C pz 118 -2.123997 6 C px
267 1.820030 13 N s 296 -1.803017 14 O s
Vector 358 Occ=0.000000D+00 E= 3.470986D+00
MO Center= -8.9D-02, 5.7D-02, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.424926 3 C px 20 -4.112725 2 C s
23 -4.132246 2 C pz 78 4.090974 4 C s
438 -3.378460 19 N px 52 3.341465 3 C pz
117 3.336308 6 C s 175 -3.350595 8 C s
79 -3.145720 4 C px 81 2.974786 4 C pz
Vector 359 Occ=0.000000D+00 E= 3.483000D+00
MO Center= 4.9D-01, -4.8D-03, -7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.281474 9 C s 146 -4.566469 7 C s
149 3.175215 7 C pz 49 2.275290 3 C s
437 2.198030 19 N s 52 -2.159783 3 C pz
147 -2.014072 7 C px 142 1.499996 7 C s
191 -1.490610 8 C dxz 267 1.442431 13 N s
Vector 360 Occ=0.000000D+00 E= 3.494707D+00
MO Center= 2.1D-02, 3.2D-02, -3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -13.731549 3 C s 20 12.611655 2 C s
78 12.612040 4 C s 117 -11.650402 6 C s
175 -11.662866 8 C s 146 10.095537 7 C s
52 7.199861 3 C pz 79 7.188366 4 C px
208 6.546503 9 C s 23 -6.176541 2 C pz
Vector 361 Occ=0.000000D+00 E= 3.537436D+00
MO Center= 1.4D-01, 3.8D-02, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.120689 6 C s 175 -3.106847 8 C s
20 2.421280 2 C s 78 -2.426381 4 C s
120 1.521777 6 C pz 23 -1.514084 2 C pz
39 1.327528 2 C dzz 94 1.271499 4 C dxz
176 1.154599 8 C px 79 -1.136949 4 C px
Vector 362 Occ=0.000000D+00 E= 3.541706D+00
MO Center= 3.1D-01, -1.3D-02, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.273033 6 C s 175 6.267733 8 C s
208 -6.279571 9 C s 204 -5.554014 9 C s
149 -4.978740 7 C pz 146 -4.442653 7 C s
20 -4.034044 2 C s 78 -4.011718 4 C s
437 3.321200 19 N s 176 -3.286579 8 C px
Vector 363 Occ=0.000000D+00 E= 3.551471D+00
MO Center= 3.1D-02, -1.1D-02, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.931545 9 C s 204 4.515359 9 C s
149 3.196958 7 C pz 53 -2.717152 3 C s
150 -2.669474 7 C s 153 2.655284 7 C pz
78 2.573786 4 C s 20 2.553848 2 C s
175 -2.436595 8 C s 49 -2.407836 3 C s
Vector 364 Occ=0.000000D+00 E= 3.559350D+00
MO Center= 4.8D-02, 4.4D-02, -7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.553513 14 O s 379 -1.550191 17 O s
267 1.241850 13 N s 245 1.223332 12 H s
354 -1.207557 16 N s 205 -1.200566 9 C px
235 -1.201267 11 H s 64 -1.163604 3 C dxy
201 -1.015740 9 C px 161 -0.964659 7 C dxy
Vector 365 Occ=0.000000D+00 E= 3.562971D+00
MO Center= 4.3D-01, 4.0D-02, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.766798 7 C pz 204 7.130755 9 C s
117 -6.569032 6 C s 175 -6.575149 8 C s
20 6.012576 2 C s 78 6.026571 4 C s
176 5.208388 8 C px 147 -4.799582 7 C px
120 -4.603513 6 C pz 49 -4.400280 3 C s
Vector 366 Occ=0.000000D+00 E= 3.589383D+00
MO Center= -1.4D-01, 3.8D-02, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.165973 3 C s 20 -3.380664 2 C s
78 -3.370370 4 C s 117 2.156929 6 C s
175 2.138669 8 C s 149 -1.923827 7 C pz
325 1.917065 15 O s 412 1.907488 18 O s
79 -1.718955 4 C px 120 1.659534 6 C pz
Vector 367 Occ=0.000000D+00 E= 3.611704D+00
MO Center= 3.3D-01, -1.1D-02, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.658786 6 C s 175 -2.653781 8 C s
147 2.352676 7 C px 78 -1.899692 4 C s
292 1.886230 14 O s 379 -1.884025 17 O s
20 1.871011 2 C s 149 1.437351 7 C pz
2 -1.411719 1 H s 99 1.410547 5 H s
Vector 368 Occ=0.000000D+00 E= 3.615036D+00
MO Center= 4.2D-01, 6.1D-02, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.662814 3 C s 204 -4.796280 9 C s
20 -4.724071 2 C s 78 -4.716315 4 C s
149 -3.516534 7 C pz 208 -3.107920 9 C s
21 2.758902 2 C px 225 2.639141 10 H s
52 -2.618410 3 C pz 206 2.407683 9 C py
Vector 369 Occ=0.000000D+00 E= 3.659649D+00
MO Center= 1.2D-01, 1.8D-02, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.309035 6 C s 175 7.321735 8 C s
208 -6.878563 9 C s 149 -6.220309 7 C pz
204 -5.655399 9 C s 20 -5.374899 2 C s
78 -5.369070 4 C s 146 -5.191718 7 C s
120 4.775111 6 C pz 176 -4.705244 8 C px
Vector 370 Occ=0.000000D+00 E= 3.681412D+00
MO Center= 6.5D-01, 2.0D-03, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.701621 9 C px 325 -2.511661 15 O s
412 2.509563 18 O s 235 2.219081 11 H s
245 -2.207011 12 H s 270 -2.028904 13 N pz
219 1.978846 9 C dxy 355 -1.725439 16 N px
207 1.677181 9 C pz 201 1.611364 9 C px
Vector 371 Occ=0.000000D+00 E= 3.686635D+00
MO Center= 8.2D-02, 3.3D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.493187 7 C s 117 -7.428869 6 C s
175 -7.430759 8 C s 20 5.184719 2 C s
78 5.204859 4 C s 208 -4.855568 9 C s
49 -3.000669 3 C s 149 2.994399 7 C pz
176 2.942792 8 C px 23 -2.922945 2 C pz
Vector 372 Occ=0.000000D+00 E= 3.711857D+00
MO Center= 6.9D-01, 2.3D-02, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.251448 13 N s 354 -3.256982 16 N s
235 2.210767 11 H s 245 -2.213783 12 H s
180 -2.183367 8 C px 20 -2.135168 2 C s
78 2.099549 4 C s 122 -1.978816 6 C px
131 -1.973790 6 C dxx 120 -1.805475 6 C pz
Vector 373 Occ=0.000000D+00 E= 3.775755D+00
MO Center= -1.2D+00, 4.0D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.347774 7 C s 175 -4.158220 8 C s
117 -4.108452 6 C s 20 3.247573 2 C s
208 -3.163342 9 C s 78 3.022875 4 C s
49 -2.450996 3 C s 79 1.820763 4 C px
53 1.710482 3 C s 441 -1.709268 19 N s
Vector 374 Occ=0.000000D+00 E= 3.781548D+00
MO Center= 3.5D-01, 3.5D-02, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.111106 4 C s 20 2.902518 2 C s
178 -2.566407 8 C pz 118 -2.272846 6 C px
147 -1.665816 7 C px 97 -1.635135 4 C dzz
2 -1.582817 1 H s 99 1.525017 5 H s
412 -1.514608 18 O s 193 1.505022 8 C dyz
Vector 375 Occ=0.000000D+00 E= 3.811853D+00
MO Center= 2.2D-01, 4.5D-02, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -4.704906 4 C s 20 4.665642 2 C s
147 -4.329939 7 C px 178 -4.145510 8 C pz
118 -3.768757 6 C px 149 -2.733129 7 C pz
50 -2.681118 3 C px 34 2.441030 2 C dxx
97 -2.135591 4 C dzz 354 -2.125482 16 N s
Vector 376 Occ=0.000000D+00 E= 3.814884D+00
MO Center= 5.7D-01, 2.0D-02, -9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.123120 7 C s 117 -5.524875 6 C s
175 -5.527959 8 C s 149 5.112087 7 C pz
118 -4.296562 6 C px 153 -3.701387 7 C pz
176 3.249879 8 C px 147 -3.189770 7 C px
178 3.101173 8 C pz 204 2.851490 9 C s
Vector 377 Occ=0.000000D+00 E= 3.831546D+00
MO Center= -5.3D-03, 2.0D-03, 1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.444927 4 C dxz 63 2.326863 3 C dxx
65 -2.319613 3 C dxz 68 -2.323446 3 C dzz
442 -2.056953 19 N px 21 1.869042 2 C px
17 1.838851 2 C px 470 1.819562 20 O s
499 -1.820699 21 O s 81 1.643342 4 C pz
Vector 378 Occ=0.000000D+00 E= 3.879399D+00
MO Center= 5.8D-01, -2.0D-02, -9.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.170076 7 C s 49 -7.360668 3 C s
117 -7.168513 6 C s 175 -7.156339 8 C s
20 7.114822 2 C s 78 7.117721 4 C s
208 -4.172301 9 C s 79 3.528738 4 C px
23 -3.358738 2 C pz 52 2.634219 3 C pz
Vector 379 Occ=0.000000D+00 E= 3.908056D+00
MO Center= 1.3D+00, 1.4D-01, -2.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -4.612805 8 C s 117 4.586184 6 C s
147 3.823824 7 C px 118 3.313207 6 C px
178 2.788795 8 C pz 20 2.645307 2 C s
78 -2.620324 4 C s 149 2.374218 7 C pz
50 -1.937293 3 C px 176 1.842035 8 C px
Vector 380 Occ=0.000000D+00 E= 3.929746D+00
MO Center= 8.2D-02, 1.6D-02, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 17.786652 7 C s 117 -15.845502 6 C s
175 -15.841484 8 C s 49 -13.488331 3 C s
20 10.987356 2 C s 78 10.989272 4 C s
149 7.721578 7 C pz 208 7.234641 9 C s
176 5.334691 8 C px 133 -4.787014 6 C dxz
Vector 381 Occ=0.000000D+00 E= 3.946164D+00
MO Center= -6.1D-01, 2.4D-02, 9.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -1.027571 6 C s 175 -1.027844 8 C s
20 0.945452 2 C s 78 0.948950 4 C s
103 -0.827703 5 H py 6 -0.821586 1 H py
9 0.737661 1 H py 106 0.731750 5 H py
152 -0.684505 7 C py 93 0.597334 4 C dxy
Vector 382 Occ=0.000000D+00 E= 3.948896D+00
MO Center= -6.2D-01, 5.1D-02, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.798486 1 H py 103 -0.794593 5 H py
93 0.788468 4 C dxy 9 -0.732597 1 H py
106 0.724373 5 H py 87 -0.686841 4 C dxy
38 0.674633 2 C dyz 118 0.664625 6 C px
50 -0.611193 3 C px 32 -0.584194 2 C dyz
Vector 383 Occ=0.000000D+00 E= 3.989986D+00
MO Center= 1.1D+00, -3.2D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.958797 2 C s 78 9.962592 4 C s
117 -9.992101 6 C s 175 -9.991183 8 C s
49 -9.489867 3 C s 146 8.526183 7 C s
208 7.289500 9 C s 149 4.793416 7 C pz
176 4.725532 8 C px 120 -4.391983 6 C pz
Vector 384 Occ=0.000000D+00 E= 3.999214D+00
MO Center= 3.4D-01, 6.6D-02, -5.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.164966 2 C s 78 -4.134775 4 C s
147 -3.477766 7 C px 178 -3.003994 8 C pz
191 2.628401 8 C dxz 118 -2.273428 6 C px
120 2.160216 6 C pz 149 -2.151312 7 C pz
94 2.086434 4 C dxz 131 -1.874921 6 C dxx
Vector 385 Occ=0.000000D+00 E= 4.007665D+00
MO Center= 2.9D-01, 5.5D-02, -4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.397006 3 C s 20 -9.712874 2 C s
78 -9.724442 4 C s 117 5.166250 6 C s
175 5.165695 8 C s 65 -4.427910 3 C dxz
79 -3.261884 4 C px 23 3.229925 2 C pz
45 -2.840070 3 C s 36 -2.807881 2 C dxz
Vector 386 Occ=0.000000D+00 E= 4.040045D+00
MO Center= 3.6D-01, 1.2D-01, -5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.991796 7 C s 117 -2.201239 6 C s
175 -2.196161 8 C s 65 -2.141864 3 C dxz
162 -1.990924 7 C dxz 208 1.862814 9 C s
21 -1.689054 2 C px 81 1.663687 4 C pz
118 -1.571168 6 C px 124 1.422349 6 C pz
Vector 387 Occ=0.000000D+00 E= 4.049848D+00
MO Center= 5.0D-01, 1.9D-01, -8.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.612816 2 C s 78 -7.614177 4 C s
117 4.352241 6 C s 175 -4.349911 8 C s
50 -3.677996 3 C px 52 -2.276328 3 C pz
16 -2.238874 2 C s 74 2.239936 4 C s
92 1.927799 4 C dxx 36 -1.907991 2 C dxz
Vector 388 Occ=0.000000D+00 E= 4.083521D+00
MO Center= 4.3D-01, 4.8D-02, -7.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.438022 7 C s 117 6.275406 6 C s
175 6.260075 8 C s 20 -5.221634 2 C s
78 -5.218244 4 C s 149 -4.392637 7 C pz
176 -4.136104 8 C px 120 3.563452 6 C pz
49 3.289045 3 C s 162 2.969303 7 C dxz
Vector 389 Occ=0.000000D+00 E= 4.109282D+00
MO Center= 2.0D-01, 8.9D-02, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.089282 2 C s 78 -5.099066 4 C s
2 4.502111 1 H s 99 -4.505109 5 H s
92 4.353066 4 C dxx 36 -3.936321 2 C dxz
39 -3.161093 2 C dzz 16 -3.061302 2 C s
74 3.061545 4 C s 267 -2.289714 13 N s
Vector 390 Occ=0.000000D+00 E= 4.130993D+00
MO Center= 1.5D+00, 3.6D-01, -2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.444975 7 C s 49 -2.897295 3 C s
117 -2.849046 6 C s 175 -2.843947 8 C s
208 2.750494 9 C s 20 2.369748 2 C s
78 2.358833 4 C s 45 1.550910 3 C s
97 -1.520016 4 C dzz 16 -1.457849 2 C s
Vector 391 Occ=0.000000D+00 E= 4.152458D+00
MO Center= -7.8D-02, 3.9D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -5.575263 2 C s 78 -5.577219 4 C s
16 5.387186 2 C s 74 5.387820 4 C s
49 5.036330 3 C s 92 4.999257 4 C dxx
39 4.814592 2 C dzz 2 -4.077364 1 H s
99 -4.083354 5 H s 68 -3.754201 3 C dzz
Vector 392 Occ=0.000000D+00 E= 4.175127D+00
MO Center= 5.2D-01, -7.5D-03, -8.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.953992 6 C s 175 -3.955061 8 C s
36 3.216855 2 C dxz 118 3.151230 6 C px
178 3.133589 8 C pz 133 2.742424 6 C dxz
147 2.439385 7 C px 2 -2.371111 1 H s
99 2.365424 5 H s 92 -2.046546 4 C dxx
Vector 393 Occ=0.000000D+00 E= 4.203852D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.869964 6 C s 175 -4.860791 8 C s
147 2.671314 7 C px 20 2.186974 2 C s
78 -2.177649 4 C s 205 -2.017776 9 C px
149 1.648276 7 C pz 207 -1.248669 9 C pz
176 1.186168 8 C px 118 1.166660 6 C px
Vector 394 Occ=0.000000D+00 E= 4.213127D+00
MO Center= -4.6D-03, 3.3D-02, 1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.800027 3 C s 146 5.220099 7 C s
208 4.809626 9 C s 117 -3.926435 6 C s
175 -3.934236 8 C s 142 -2.971882 7 C s
113 2.362537 6 C s 171 2.363510 8 C s
160 -2.339202 7 C dxx 150 -2.074405 7 C s
Vector 395 Occ=0.000000D+00 E= 4.232942D+00
MO Center= 4.2D-01, -3.6D-02, -6.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 4.725168 4 C pz 178 -4.697239 8 C pz
118 -4.462266 6 C px 21 4.111292 2 C px
117 3.197563 6 C s 175 -3.203101 8 C s
147 -3.181224 7 C px 50 3.093790 3 C px
133 -2.904970 6 C dxz 191 2.640838 8 C dxz
Vector 396 Occ=0.000000D+00 E= 4.259716D+00
MO Center= 9.5D-01, -4.5D-02, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.800265 9 C s 146 -4.138006 7 C s
204 3.606915 9 C s 150 -2.220598 7 C s
53 -1.760340 3 C s 149 -1.750345 7 C pz
176 -1.550900 8 C px 65 1.512487 3 C dxz
226 -1.496632 10 H s 263 1.466877 13 N s
Vector 397 Occ=0.000000D+00 E= 4.287341D+00
MO Center= -2.0D-01, 3.9D-02, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.339491 3 C px 147 -3.022323 7 C px
133 2.774403 6 C dxz 81 2.757287 4 C pz
178 -2.624469 8 C pz 118 -2.453743 6 C px
21 2.405742 2 C px 52 2.066275 3 C pz
78 1.911820 4 C s 20 -1.897124 2 C s
Vector 398 Occ=0.000000D+00 E= 4.351257D+00
MO Center= -2.5D-01, 2.1D-02, 4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.707353 9 C s 65 -4.754890 3 C dxz
146 -4.031409 7 C s 49 3.847872 3 C s
178 -3.725525 8 C pz 53 -3.674647 3 C s
117 -3.606251 6 C s 175 -3.608378 8 C s
150 -3.551104 7 C s 153 3.379215 7 C pz
Vector 399 Occ=0.000000D+00 E= 4.403023D+00
MO Center= -3.5D-01, 9.5D-03, 5.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -1.783019 19 N px 36 1.693956 2 C dxz
117 1.679065 6 C s 175 -1.683312 8 C s
131 -1.636795 6 C dxx 470 1.574973 20 O s
499 -1.575797 21 O s 194 1.382725 8 C dzz
113 -1.360780 6 C s 171 1.360057 8 C s
Vector 400 Occ=0.000000D+00 E= 4.417375D+00
MO Center= 4.7D-01, 4.1D-02, -7.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -3.717498 9 C s 65 3.602840 3 C dxz
97 -3.070926 4 C dzz 36 3.031856 2 C dxz
45 2.611818 3 C s 142 -2.614692 7 C s
149 -2.498434 7 C pz 34 -2.371160 2 C dxx
63 2.374511 3 C dxx 131 2.218689 6 C dxx
Vector 401 Occ=0.000000D+00 E= 4.471909D+00
MO Center= 6.7D-01, 4.5D-02, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 7.916773 7 C s 208 4.989338 9 C s
162 -4.458088 7 C dxz 49 -3.811371 3 C s
117 -3.302195 6 C s 175 -3.306960 8 C s
204 3.231906 9 C s 133 -3.193216 6 C dxz
142 -2.981840 7 C s 149 2.944680 7 C pz
Vector 402 Occ=0.000000D+00 E= 4.475098D+00
MO Center= -6.9D-01, 2.0D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 8.780765 4 C pz 178 -8.338489 8 C pz
50 8.266322 3 C px 21 7.898440 2 C px
118 -7.558199 6 C px 147 -7.202125 7 C px
52 5.114070 3 C pz 149 -4.437558 7 C pz
23 -3.816236 2 C pz 120 3.538852 6 C pz
Vector 403 Occ=0.000000D+00 E= 4.553973D+00
MO Center= 2.2D-02, -2.4D-02, -3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.030670 7 C dxz 133 7.697590 6 C dxz
65 -6.947368 3 C dxz 36 -6.777652 2 C dxz
194 -6.234572 8 C dzz 97 5.406138 4 C dzz
117 5.317217 6 C s 175 5.319082 8 C s
146 -4.929124 7 C s 20 -4.514854 2 C s
Vector 404 Occ=0.000000D+00 E= 4.649688D+00
MO Center= -1.3D-01, 1.1D-02, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 4.805747 1 H s 99 -4.803094 5 H s
36 -4.050618 2 C dxz 92 3.750495 4 C dxx
20 -3.453147 2 C s 78 3.447799 4 C s
39 -2.688356 2 C dzz 147 2.531323 7 C px
189 2.293161 8 C dxx 133 -2.266899 6 C dxz
Vector 405 Occ=0.000000D+00 E= 4.664926D+00
MO Center= -5.4D-01, 1.2D-02, 8.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.920023 2 C s 78 3.920907 4 C s
208 -3.424569 9 C s 92 3.284713 4 C dxx
2 -3.223723 1 H s 99 -3.226834 5 H s
117 -3.191180 6 C s 175 -3.195043 8 C s
68 -3.109380 3 C dzz 39 2.984407 2 C dzz
Vector 406 Occ=0.000000D+00 E= 4.719722D+00
MO Center= 5.6D-01, -1.9D-02, -9.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.303482 13 N s 350 -2.302555 16 N s
117 1.918044 6 C s 175 -1.921994 8 C s
189 -1.876083 8 C dxx 133 1.588156 6 C dxz
136 1.410412 6 C dzz 264 -1.274056 13 N px
180 -1.224153 8 C px 92 -1.213585 4 C dxx
Vector 407 Occ=0.000000D+00 E= 4.764673D+00
MO Center= 1.1D-01, -1.5D-02, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.183266 9 C s 117 -4.233365 6 C s
175 -4.238138 8 C s 162 -3.672356 7 C dxz
20 3.373086 2 C s 78 3.367709 4 C s
133 -3.330873 6 C dxz 437 -3.213686 19 N s
208 3.036353 9 C s 36 2.301650 2 C dxz
Vector 408 Occ=0.000000D+00 E= 4.784577D+00
MO Center= -1.5D+00, 3.6D-02, 2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 1.638423 19 N dxy 452 -1.626262 19 N dxy
64 1.043749 3 C dxy 449 1.015294 19 N dyz
455 -1.007998 19 N dyz 67 0.642648 3 C dyz
35 0.554754 2 C dxy 96 0.546007 4 C dyz
81 -0.413423 4 C pz 292 -0.414434 14 O s
Vector 409 Occ=0.000000D+00 E= 4.798497D+00
MO Center= -1.5D+00, 3.2D-02, 2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 1.648131 19 N dyz 455 -1.404307 19 N dyz
146 -1.258456 7 C s 78 -1.212516 4 C s
20 -1.177683 2 C s 49 1.098527 3 C s
117 1.004351 6 C s 446 -1.004807 19 N dxy
175 0.985386 8 C s 452 0.842892 19 N dxy
Vector 410 Occ=0.000000D+00 E= 4.807195D+00
MO Center= -3.6D-02, 2.3D-03, 6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.724272 7 C s 20 2.803221 2 C s
78 2.795206 4 C s 117 -2.764001 6 C s
175 -2.767758 8 C s 118 -2.367535 6 C px
437 -2.225087 19 N s 263 -2.123479 13 N s
350 -2.124200 16 N s 36 2.088286 2 C dxz
Vector 411 Occ=0.000000D+00 E= 4.838007D+00
MO Center= 6.6D-01, -5.3D-02, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.453484 3 C s 20 -2.564220 2 C s
78 -2.564139 4 C s 146 -2.440859 7 C s
117 2.058635 6 C s 175 2.060039 8 C s
2 -1.674048 1 H s 99 -1.672957 5 H s
263 1.649303 13 N s 350 1.652967 16 N s
Vector 412 Occ=0.000000D+00 E= 4.856007D+00
MO Center= 5.7D-01, -2.6D-02, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.662447 13 N s 350 -2.662222 16 N s
50 2.541799 3 C px 21 2.426639 2 C px
81 2.363373 4 C pz 118 -2.289665 6 C px
176 -1.829703 8 C px 178 -1.640408 8 C pz
52 1.572448 3 C pz 180 -1.442138 8 C px
Vector 413 Occ=0.000000D+00 E= 4.872554D+00
MO Center= 5.9D-01, -2.3D-02, -9.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.428126 2 C s 78 -4.423570 4 C s
178 -3.593693 8 C pz 147 -3.455387 7 C px
120 3.086590 6 C pz 118 -2.475562 6 C px
149 -2.138949 7 C pz 176 1.661540 8 C px
23 -1.501054 2 C pz 263 -1.445704 13 N s
Vector 414 Occ=0.000000D+00 E= 4.900885D+00
MO Center= 6.2D-01, -1.9D-02, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.159096 7 C s 20 -4.536921 2 C s
78 -4.538784 4 C s 178 2.713200 8 C pz
118 -2.573911 6 C px 437 2.354084 19 N s
52 -2.261033 3 C pz 65 -1.789819 3 C dxz
36 -1.687751 2 C dxz 23 1.594403 2 C pz
Vector 415 Occ=0.000000D+00 E= 4.960810D+00
MO Center= 5.4D-01, -4.1D-02, -8.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.976937 7 C s 162 -4.429506 7 C dxz
133 -3.986909 6 C dxz 117 -3.638296 6 C s
175 -3.641024 8 C s 36 3.527126 2 C dxz
65 3.342429 3 C dxz 20 2.816372 2 C s
78 2.815431 4 C s 194 2.643536 8 C dzz
Vector 416 Occ=0.000000D+00 E= 4.977744D+00
MO Center= 6.0D-01, 2.2D-02, -9.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.399849 7 C s 208 -1.994712 9 C s
412 1.524859 18 O s 325 1.513608 15 O s
270 1.363106 13 N pz 383 -1.264684 17 O s
296 -1.253270 14 O s 355 -1.240881 16 N px
150 1.190704 7 C s 279 -1.168796 13 N dxz
Vector 417 Occ=0.000000D+00 E= 4.982370D+00
MO Center= -2.8D-01, 7.1D-04, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.871361 13 N pz 296 -1.825790 14 O s
383 1.819414 17 O s 325 1.738308 15 O s
412 -1.728880 18 O s 355 1.711540 16 N px
50 1.416334 3 C px 151 1.345601 7 C px
20 -1.285842 2 C s 78 1.283918 4 C s
Vector 418 Occ=0.000000D+00 E= 4.988848D+00
MO Center= -8.8D-01, 5.1D-02, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 2.378687 14 O s 383 -2.375557 17 O s
270 -1.926310 13 N pz 325 -1.897448 15 O s
412 1.893584 18 O s 355 -1.566741 16 N px
356 1.538533 16 N py 269 -1.464628 13 N py
50 -1.362512 3 C px 123 -1.297171 6 C py
Vector 419 Occ=0.000000D+00 E= 4.992869D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -1.166871 19 N py 208 1.146380 9 C s
464 1.103348 20 O py 493 1.093838 21 O py
55 1.033327 3 C py 460 -0.886003 20 O py
489 -0.878232 21 O py 468 -0.838969 20 O py
497 -0.831585 21 O py 472 0.641507 20 O py
Vector 420 Occ=0.000000D+00 E= 5.009072D+00
MO Center= -7.2D-01, 1.1D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 1.963013 20 O s 27 1.952838 2 C pz
499 -1.962454 21 O s 83 1.841962 4 C px
50 -1.775743 3 C px 442 -1.695646 19 N px
151 1.662611 7 C px 20 1.519599 2 C s
78 -1.518421 4 C s 122 -1.396505 6 C px
Vector 421 Occ=0.000000D+00 E= 5.028127D+00
MO Center= 2.0D-01, 4.2D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.273093 8 C px 267 -1.850694 13 N s
354 1.846652 16 N s 124 1.808216 6 C pz
122 1.491495 6 C px 442 -1.482520 19 N px
118 -1.451075 6 C px 178 -1.399065 8 C pz
470 1.375374 20 O s 499 -1.374741 21 O s
Vector 422 Occ=0.000000D+00 E= 5.036294D+00
MO Center= 5.1D-01, 3.7D-01, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.753271 9 C s 153 3.431849 7 C pz
150 -2.862364 7 C s 53 -2.734092 3 C s
151 -2.155154 7 C px 49 1.975592 3 C s
85 1.371387 4 C pz 121 1.328869 6 C s
179 1.328022 8 C s 146 -1.305446 7 C s
Vector 423 Occ=0.000000D+00 E= 5.049985D+00
MO Center= -1.1D+00, 8.5D-02, 1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.288859 19 N px 470 -4.237144 20 O s
499 4.233055 21 O s 85 2.813770 4 C pz
25 2.746434 2 C px 444 2.657596 19 N pz
180 -2.565428 8 C px 124 -2.399700 6 C pz
54 -2.019144 3 C px 20 -1.268921 2 C s
Vector 424 Occ=0.000000D+00 E= 5.053854D+00
MO Center= 5.6D-01, -2.2D-01, -9.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.964425 13 N s 354 2.964242 16 N s
133 2.262560 6 C dxz 208 2.247088 9 C s
124 2.170954 6 C pz 180 -2.149211 8 C px
176 2.006412 8 C px 149 1.831380 7 C pz
36 -1.646716 2 C dxz 120 -1.648483 6 C pz
Vector 425 Occ=0.000000D+00 E= 5.056387D+00
MO Center= 1.4D-01, -1.8D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.844254 13 N s 124 1.832693 6 C pz
354 1.832583 16 N s 56 1.705501 3 C pz
180 -1.697290 8 C px 204 -1.552491 9 C s
208 1.423138 9 C s 437 -1.305599 19 N s
263 -1.279949 13 N s 350 -1.276560 16 N s
Vector 426 Occ=0.000000D+00 E= 5.075344D+00
MO Center= 8.8D-01, -4.8D-01, -1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.720899 13 N s 354 -3.719986 16 N s
180 -2.266746 8 C px 124 -2.130878 6 C pz
120 1.947850 6 C pz 263 -1.944400 13 N s
350 1.943907 16 N s 296 -1.851906 14 O s
383 1.852020 17 O s 20 1.730629 2 C s
Vector 427 Occ=0.000000D+00 E= 5.096058D+00
MO Center= 7.1D-01, 2.0D-02, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.053998 6 C dxz 189 -1.887425 8 C dxx
118 -1.535160 6 C px 147 -1.518607 7 C px
136 1.477526 6 C dzz 25 1.438393 2 C px
143 -1.391641 7 C px 178 -1.346645 8 C pz
264 -1.327904 13 N px 180 -1.291688 8 C px
Vector 428 Occ=0.000000D+00 E= 5.110922D+00
MO Center= -1.0D+00, 1.3D-02, 1.6D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.741531 9 C s 153 4.534419 7 C pz
441 -4.002712 19 N s 53 -3.214576 3 C s
151 -2.832438 7 C px 150 -2.442215 7 C s
162 2.170744 7 C dxz 437 2.090635 19 N s
65 1.821670 3 C dxz 133 1.827147 6 C dxz
Vector 429 Occ=0.000000D+00 E= 5.131720D+00
MO Center= 5.4D-01, -4.2D-02, -8.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.456784 9 C s 162 -5.396223 7 C dxz
133 -4.391963 6 C dxz 65 4.169610 3 C dxz
441 -3.740424 19 N s 36 3.600847 2 C dxz
194 3.588908 8 C dzz 53 -3.502648 3 C s
153 3.328368 7 C pz 20 3.162856 2 C s
Vector 430 Occ=0.000000D+00 E= 5.136317D+00
MO Center= 9.5D-01, 7.6D-02, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.528634 13 N s 354 -3.546133 16 N s
350 2.048596 16 N s 263 -2.021412 13 N s
325 -1.935211 15 O s 412 1.932058 18 O s
180 -1.719588 8 C px 176 1.622142 8 C px
120 1.428153 6 C pz 124 -1.391328 6 C pz
Vector 431 Occ=0.000000D+00 E= 5.163802D+00
MO Center= 4.7D-01, -1.4D-01, -7.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.612315 13 N s 350 2.607225 16 N s
208 2.582854 9 C s 437 2.575223 19 N s
267 -1.935255 13 N s 354 -1.929111 16 N s
65 -1.736775 3 C dxz 16 1.727276 2 C s
74 1.726440 4 C s 142 1.683253 7 C s
Vector 432 Occ=0.000000D+00 E= 5.264410D+00
MO Center= 4.5D-02, -5.8D-02, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.666750 13 N s 350 -3.666918 16 N s
267 -2.925432 13 N s 354 2.923780 16 N s
94 2.775297 4 C dxz 77 2.631688 4 C pz
17 2.527490 2 C px 46 2.424191 3 C px
191 2.377524 8 C dxz 133 -1.901004 6 C dxz
Vector 433 Occ=0.000000D+00 E= 5.270036D+00
MO Center= 6.9D-01, 7.8D-02, -1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.569055 13 N s 350 -3.562199 16 N s
267 -2.608527 13 N s 354 2.604260 16 N s
191 -2.574773 8 C dxz 143 2.517136 7 C px
178 2.491846 8 C pz 120 -2.401802 6 C pz
147 2.368635 7 C px 114 2.325790 6 C px
Vector 434 Occ=0.000000D+00 E= 5.303572D+00
MO Center= -8.4D-01, 3.4D-03, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 10.129227 19 N s 52 -4.381155 3 C pz
146 4.315341 7 C s 45 -3.744749 3 C s
263 -3.718411 13 N s 350 -3.723184 16 N s
149 3.480284 7 C pz 20 -3.435034 2 C s
65 -3.418639 3 C dxz 78 -3.432127 4 C s
Vector 435 Occ=0.000000D+00 E= 5.336053D+00
MO Center= 4.1D-01, -2.3D-02, -6.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.107770 13 N dxz 191 1.665528 8 C dxz
270 1.363725 13 N pz 296 -1.279797 14 O s
383 1.281772 17 O s 278 1.194392 13 N dxy
355 1.151102 16 N px 368 1.152741 16 N dyz
325 1.137962 15 O s 412 -1.139160 18 O s
Vector 436 Occ=0.000000D+00 E= 5.387539D+00
MO Center= 7.3D-01, -2.9D-01, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.649751 7 C s 204 -2.638950 9 C s
191 1.860635 8 C dxz 437 1.844455 19 N s
279 1.685378 13 N dxz 142 -1.642631 7 C s
441 -1.427894 19 N s 263 -1.323536 13 N s
350 -1.325839 16 N s 131 1.306105 6 C dxx
Vector 437 Occ=0.000000D+00 E= 5.427892D+00
MO Center= 6.8D-01, -6.6D-02, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.475320 13 N s 350 -3.463757 16 N s
120 -2.840169 6 C pz 176 -2.840635 8 C px
264 -2.328580 13 N px 366 -1.947445 16 N dxz
353 -1.894146 16 N pz 20 -1.626797 2 C s
78 1.615480 4 C s 171 -1.417217 8 C s
Vector 438 Occ=0.000000D+00 E= 5.442165D+00
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.376259 7 C s 117 3.327880 6 C s
162 3.324744 7 C dxz 175 3.324786 8 C s
149 -3.177399 7 C pz 133 3.083919 6 C dxz
204 -3.032609 9 C s 20 -2.840875 2 C s
78 -2.850945 4 C s 176 -2.780472 8 C px
Vector 439 Occ=0.000000D+00 E= 5.480618D+00
MO Center= -1.6D+00, 3.6D-02, 2.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.130616 3 C dxz 453 -3.870694 19 N dxz
208 -2.762075 9 C s 52 -2.632361 3 C pz
146 2.606963 7 C s 440 -2.513681 19 N pz
49 1.845675 3 C s 50 1.624512 3 C px
438 1.554936 19 N px 56 -1.538598 3 C pz
Vector 440 Occ=0.000000D+00 E= 5.594718D+00
MO Center= -1.3D+00, 3.7D-02, 2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.873088 2 C dxz 63 -2.869328 3 C dxx
65 2.860492 3 C dxz 68 2.868521 3 C dzz
20 -2.602281 2 C s 78 2.592062 4 C s
16 2.395770 2 C s 74 -2.391470 4 C s
92 -2.284617 4 C dxx 451 -2.189821 19 N dxx
Vector 441 Occ=0.000000D+00 E= 6.209044D+00
MO Center= 6.8D-01, -5.3D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.002564 13 N s 350 2.007434 16 N s
208 1.503383 9 C s 259 -1.432327 13 N s
346 -1.436070 16 N s 146 1.379773 7 C s
49 -1.354923 3 C s 153 1.225010 7 C pz
282 -1.161628 13 N dzz 117 -1.051597 6 C s
Vector 442 Occ=0.000000D+00 E= 6.216294D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.912428 13 N s 350 -1.907035 16 N s
259 -1.424448 13 N s 346 1.420781 16 N s
282 -1.164496 13 N dzz 367 0.966382 16 N dyy
280 -0.932992 13 N dyy 364 0.922941 16 N dxx
281 -0.895674 13 N dyz 376 -0.868810 17 O px
Vector 443 Occ=0.000000D+00 E= 6.304473D+00
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.817114 3 C dxz 63 2.228740 3 C dxx
97 -1.993122 4 C dzz 453 -2.000801 19 N dxz
208 -1.927476 9 C s 437 1.913383 19 N s
451 -1.922101 19 N dxx 16 -1.794406 2 C s
74 -1.795901 4 C s 433 -1.714970 19 N s
Vector 444 Occ=0.000000D+00 E= 6.375450D+00
MO Center= 6.8D-01, -5.9D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.369210 13 N pz 261 1.196126 13 N py
348 -1.193769 16 N py 279 1.177400 13 N dxz
296 -1.128496 14 O s 383 1.084966 17 O s
347 1.055789 16 N px 325 1.019844 15 O s
412 -0.974764 18 O s 394 -0.924320 17 O dxy
Vector 445 Occ=0.000000D+00 E= 6.375955D+00
MO Center= 5.9D-01, -2.8D-02, -1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.347571 13 N pz 348 1.280669 16 N py
279 1.211622 13 N dxz 208 1.197251 9 C s
261 1.170949 13 N py 347 -1.158404 16 N px
412 1.057658 18 O s 325 1.013237 15 O s
394 1.014287 17 O dxy 383 -1.008214 17 O s
Vector 446 Occ=0.000000D+00 E= 6.391666D+00
MO Center= -1.7D+00, 3.8D-02, 2.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -2.148647 19 N px 50 2.060878 3 C px
438 -1.646312 19 N px 470 1.540054 20 O s
499 -1.539248 21 O s 492 -1.507856 21 O px
20 -1.346053 2 C s 78 1.347183 4 C s
436 -1.331767 19 N pz 509 -1.306384 21 O dxx
Vector 447 Occ=0.000000D+00 E= 6.687442D+00
MO Center= -1.9D+00, 4.1D-02, 3.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.364255 21 O dyz 475 1.308594 20 O dxy
513 -0.658238 21 O dyz 481 -0.621599 20 O dxy
478 -0.432231 20 O dyz 484 0.228060 20 O dyz
504 0.197409 21 O dxy 383 0.193750 17 O s
296 -0.191768 14 O s 270 0.160453 13 N pz
Vector 448 Occ=0.000000D+00 E= 6.710781D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.334317 21 O dyz 475 -1.034252 20 O dxy
478 0.916376 20 O dyz 513 -0.687883 21 O dyz
152 -0.563477 7 C py 481 0.550780 20 O dxy
123 0.500861 6 C py 181 0.498318 8 C py
484 -0.437498 20 O dyz 412 -0.379170 18 O s
Vector 449 Occ=0.000000D+00 E= 6.720437D+00
MO Center= 5.4D-01, 3.4D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.095058 3 C s 146 -1.962383 7 C s
208 1.576104 9 C s 204 1.384434 9 C s
20 -0.963737 2 C s 78 -0.964494 4 C s
53 -0.779956 3 C s 267 0.776411 13 N s
354 0.776034 16 N s 150 -0.753337 7 C s
Vector 450 Occ=0.000000D+00 E= 6.731551D+00
MO Center= 4.8D-01, 4.3D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.620505 3 C px 81 1.533914 4 C pz
21 1.507435 2 C px 118 -1.280246 6 C px
178 -1.079062 8 C pz 52 1.002777 3 C pz
20 -0.909724 2 C s 78 0.910837 4 C s
147 -0.837178 7 C px 263 0.802796 13 N s
Vector 451 Occ=0.000000D+00 E= 6.763602D+00
MO Center= 7.2D-01, -2.3D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.774056 2 C s 78 -0.777063 4 C s
266 0.733098 13 N pz 417 0.713826 18 O dxy
178 -0.668180 8 C pz 418 -0.607111 18 O dxz
351 0.598807 16 N px 321 0.595491 15 O s
408 -0.595720 18 O s 330 0.585004 15 O dxy
Vector 452 Occ=0.000000D+00 E= 6.775646D+00
MO Center= 9.1D-01, -4.1D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.674662 9 C s 204 2.121814 9 C s
150 -1.896417 7 C s 153 1.884026 7 C pz
53 -1.776813 3 C s 151 -1.155016 7 C px
178 1.152697 8 C pz 118 -1.097449 6 C px
20 -1.047910 2 C s 78 -1.046667 4 C s
Vector 453 Occ=0.000000D+00 E= 6.791940D+00
MO Center= 1.9D-01, 5.0D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.006246 3 C s 267 -1.916666 13 N s
354 -1.916954 16 N s 20 -1.427116 2 C s
78 -1.426197 4 C s 117 1.421834 6 C s
175 1.422332 8 C s 52 -0.960824 3 C pz
441 -0.954973 19 N s 146 0.853555 7 C s
Vector 454 Occ=0.000000D+00 E= 6.797481D+00
MO Center= 5.6D-01, 2.3D-01, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.058658 13 N s 354 -2.055257 16 N s
81 -1.511814 4 C pz 50 -1.435403 3 C px
21 -1.279749 2 C px 120 -1.199054 6 C pz
176 -0.974514 8 C px 52 -0.888722 3 C pz
23 0.819436 2 C pz 263 0.815602 13 N s
Vector 455 Occ=0.000000D+00 E= 6.807224D+00
MO Center= -1.5D+00, 6.0D-02, 2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.801179 7 C s 117 -2.031160 6 C s
175 -2.037508 8 C s 441 1.805509 19 N s
208 -1.295772 9 C s 176 1.175796 8 C px
149 1.154408 7 C pz 120 -0.982148 6 C pz
52 -0.942037 3 C pz 65 0.834991 3 C dxz
Vector 456 Occ=0.000000D+00 E= 6.810543D+00
MO Center= 8.7D-01, -5.8D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.288956 6 C px 354 1.148387 16 N s
267 -1.135725 13 N s 178 1.030674 8 C pz
205 0.903823 9 C px 331 0.854838 15 O dxz
176 0.809338 8 C px 147 0.741717 7 C px
21 -0.693318 2 C px 350 0.652638 16 N s
Vector 457 Occ=0.000000D+00 E= 6.833344D+00
MO Center= 8.4D-01, -5.3D-01, -1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.563895 9 C s 204 3.780381 9 C s
150 -1.991124 7 C s 53 -1.875513 3 C s
78 1.402521 4 C s 20 1.384864 2 C s
149 1.349803 7 C pz 267 -1.211666 13 N s
354 -1.207733 16 N s 120 -1.128323 6 C pz
Vector 458 Occ=0.000000D+00 E= 6.837526D+00
MO Center= -1.5D+00, -1.8D-03, 2.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.782455 2 C s 78 -3.778660 4 C s
50 -2.324744 3 C px 438 1.916987 19 N px
117 1.615647 6 C s 175 -1.609566 8 C s
52 -1.436090 3 C pz 120 1.439907 6 C pz
466 -1.343378 20 O s 495 1.342678 21 O s
Vector 459 Occ=0.000000D+00 E= 6.890210D+00
MO Center= -1.9D+00, 4.2D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.396167 21 O dxy 478 1.339300 20 O dyz
510 -1.010700 21 O dxy 484 -0.962663 20 O dyz
452 -0.706781 19 N dxy 475 0.439239 20 O dxy
455 -0.435944 19 N dyz 481 -0.336195 20 O dxy
78 0.243246 4 C s 64 0.229003 3 C dxy
Vector 460 Occ=0.000000D+00 E= 6.919249D+00
MO Center= 7.5D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.333969 3 C s 204 1.163501 9 C s
133 0.924760 6 C dxz 162 0.834586 7 C dxz
208 0.821423 9 C s 146 -0.662820 7 C s
331 0.663197 15 O dxz 418 0.572849 18 O dxz
330 -0.568949 15 O dxy 420 0.554386 18 O dyz
Vector 461 Occ=0.000000D+00 E= 6.922921D+00
MO Center= 6.4D-01, 8.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.135554 6 C s 175 -1.137261 8 C s
81 0.912646 4 C pz 50 0.888376 3 C px
21 0.800570 2 C px 331 0.566708 15 O dxz
301 0.559253 14 O dxy 52 0.550631 3 C pz
387 0.530393 17 O dxx 147 0.490556 7 C px
Vector 462 Occ=0.000000D+00 E= 6.927503D+00
MO Center= -1.8D+00, 3.2D-02, 3.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.354411 21 O dxy 478 -1.053807 20 O dyz
475 -0.930141 20 O dxy 510 -0.929898 21 O dxy
484 0.723350 20 O dyz 481 0.640998 20 O dxy
439 0.543550 19 N py 507 0.362399 21 O dyz
455 0.318173 19 N dyz 55 0.309570 3 C py
Vector 463 Occ=0.000000D+00 E= 6.952518D+00
MO Center= 7.2D-01, -3.8D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.473340 7 C s 178 1.543534 8 C pz
118 -1.474282 6 C px 78 -1.294472 4 C s
20 -1.287508 2 C s 266 -0.703019 13 N pz
351 0.579451 16 N px 208 0.549500 9 C s
52 -0.510695 3 C pz 120 0.511968 6 C pz
Vector 464 Occ=0.000000D+00 E= 6.954732D+00
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.560647 8 C pz 20 2.433795 2 C s
78 -2.428788 4 C s 147 -2.289218 7 C px
118 -2.186824 6 C px 149 -1.416506 7 C pz
120 1.341597 6 C pz 81 0.807405 4 C pz
23 -0.738282 2 C pz 266 0.642188 13 N pz
Vector 465 Occ=0.000000D+00 E= 7.010158D+00
MO Center= -1.3D+00, 3.5D-02, 2.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
505 1.232656 21 O dxz 438 1.033882 19 N px
511 -0.875220 21 O dxz 50 -0.792971 3 C px
476 -0.787011 20 O dxz 466 -0.644428 20 O s
495 0.644571 21 O s 440 0.639656 19 N pz
20 0.583733 2 C s 78 -0.578838 4 C s
Vector 466 Occ=0.000000D+00 E= 7.021752D+00
MO Center= 2.2D-01, -8.4D-02, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.340037 2 C s 78 -2.332758 4 C s
178 -2.196866 8 C pz 147 -1.819450 7 C px
118 -1.663460 6 C px 120 1.575294 6 C pz
149 -1.127240 7 C pz 23 -1.032436 2 C pz
81 0.905811 4 C pz 79 -0.696554 4 C px
Vector 467 Occ=0.000000D+00 E= 7.028505D+00
MO Center= 6.7D-01, 3.2D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.800594 7 C s 78 -2.146465 4 C s
20 -2.135096 2 C s 178 1.996529 8 C pz
118 -1.782859 6 C px 120 0.929998 6 C pz
23 0.872071 2 C pz 49 0.780802 3 C s
204 -0.782606 9 C s 52 -0.730367 3 C pz
Vector 468 Occ=0.000000D+00 E= 7.122762D+00
MO Center= 6.7D-01, -8.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.659915 7 C s 264 1.244442 13 N px
263 -1.076012 13 N s 350 -1.077813 16 N s
353 -1.046841 16 N pz 176 0.992441 8 C px
118 -0.949262 6 C px 389 -0.692309 17 O dxz
351 -0.686605 16 N px 149 0.681948 7 C pz
Vector 469 Occ=0.000000D+00 E= 7.137419D+00
MO Center= 7.3D-01, -2.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 -1.842246 13 N s 350 1.842550 16 N s
120 1.807027 6 C pz 176 1.528671 8 C px
264 1.504162 13 N px 147 -1.399971 7 C px
20 1.382363 2 C s 78 -1.379523 4 C s
353 1.239153 16 N pz 178 -0.983916 8 C pz
Vector 470 Occ=0.000000D+00 E= 7.180838D+00
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.649205 19 N s 52 -2.997768 3 C pz
146 2.676007 7 C s 440 -2.297787 19 N pz
20 -2.121987 2 C s 78 -2.124072 4 C s
50 1.853874 3 C px 441 1.749924 19 N s
118 -1.710712 6 C px 178 1.518895 8 C pz
Vector 471 Occ=0.000000D+00 E= 7.358995D+00
MO Center= 1.0D-01, -3.8D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.089467 15 O s 408 3.092109 18 O s
208 -2.761872 9 C s 466 1.787172 20 O s
495 1.784715 21 O s 441 1.695100 19 N s
153 -1.668457 7 C pz 53 1.430116 3 C s
437 -1.371524 19 N s 353 1.339957 16 N pz
Vector 472 Occ=0.000000D+00 E= 7.363245D+00
MO Center= 9.2D-01, -3.3D-01, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.368713 15 O s 408 -3.319755 18 O s
292 -2.248711 14 O s 379 2.123902 17 O s
266 1.814819 13 N pz 265 1.658967 13 N py
352 -1.649978 16 N py 353 -1.286164 16 N pz
351 1.238603 16 N px 411 -1.206080 18 O pz
Vector 473 Occ=0.000000D+00 E= 7.363994D+00
MO Center= -1.3D-01, 3.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 3.292367 17 O s 292 3.211772 14 O s
208 -2.229087 9 C s 146 -1.812836 7 C s
495 1.615475 21 O s 466 1.605802 20 O s
351 1.569511 16 N px 267 1.417615 13 N s
153 -1.406366 7 C pz 266 -1.408390 13 N pz
Vector 474 Occ=0.000000D+00 E= 7.378863D+00
MO Center= -4.4D-01, -5.7D-02, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.436702 19 N s 466 2.138136 20 O s
495 2.145440 21 O s 208 -1.919908 9 C s
321 -1.791538 15 O s 408 -1.799473 18 O s
146 1.700601 7 C s 153 -1.637783 7 C pz
52 -1.615905 3 C pz 292 -1.621387 14 O s
Vector 475 Occ=0.000000D+00 E= 7.392353D+00
MO Center= 5.4D-01, 2.0D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 3.066736 14 O s 379 -3.068740 17 O s
267 2.676229 13 N s 354 -2.678176 16 N s
264 -1.878383 13 N px 120 -1.834710 6 C pz
176 -1.773558 8 C px 117 1.650385 6 C s
175 -1.648730 8 C s 20 -1.637561 2 C s
Vector 476 Occ=0.000000D+00 E= 7.428362D+00
MO Center= -1.8D+00, 4.8D-02, 2.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 5.280227 20 O s 495 -5.275723 21 O s
438 -4.713467 19 N px 50 4.395052 3 C px
20 -3.600424 2 C s 78 3.597265 4 C s
440 -2.918824 19 N pz 52 2.716868 3 C pz
21 2.077744 2 C px 496 -2.085086 21 O px
Vector 477 Occ=0.000000D+00 E= 8.541999D+00
MO Center= -1.6D-01, 1.5D-02, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.622163 2 C s 74 3.621308 4 C s
49 3.473128 3 C s 142 3.085160 7 C s
267 -2.873271 13 N s 354 -2.873176 16 N s
117 2.703844 6 C s 175 2.703910 8 C s
45 2.618866 3 C s 208 -2.281720 9 C s
Vector 478 Occ=0.000000D+00 E= 8.651964D+00
MO Center= 3.7D-02, 9.0D-03, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 4.336239 7 C s 49 -3.440527 3 C s
45 -3.136031 3 C s 441 2.706343 19 N s
146 2.632157 7 C s 16 -2.130539 2 C s
74 -2.129298 4 C s 113 2.103962 6 C s
171 2.101036 8 C s 157 -2.053126 7 C dyy
Vector 479 Occ=0.000000D+00 E= 8.662539D+00
MO Center= -9.7D-02, 1.5D-02, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.400821 2 C s 74 -3.402856 4 C s
267 -3.265348 13 N s 354 3.265367 16 N s
113 -3.227407 6 C s 171 3.228430 8 C s
117 -3.207587 6 C s 175 3.208749 8 C s
180 2.467945 8 C px 20 2.179286 2 C s
Vector 480 Occ=0.000000D+00 E= 8.819748D+00
MO Center= 1.4D+00, 5.8D-02, -2.2D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.228252 9 C s 204 8.771551 9 C s
200 5.884066 9 C s 150 -5.490685 7 C s
53 -4.924348 3 C s 153 3.641171 7 C pz
212 -3.088040 9 C dxx 215 -3.099397 9 C dyy
217 -3.078889 9 C dzz 218 -2.780938 9 C dxx
Vector 481 Occ=0.000000D+00 E= 8.876951D+00
MO Center= -9.3D-02, 1.7D-02, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.773398 3 C s 146 6.508962 7 C s
117 -3.758951 6 C s 175 -3.723990 8 C s
45 3.445590 3 C s 441 -2.942747 19 N s
204 -2.922495 9 C s 142 2.688178 7 C s
20 -2.506431 2 C s 78 -2.470979 4 C s
Vector 482 Occ=0.000000D+00 E= 8.882827D+00
MO Center= -9.8D-02, 1.7D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.076640 2 C s 78 -5.093586 4 C s
175 -5.045441 8 C s 117 5.016823 6 C s
16 2.861804 2 C s 74 -2.871933 4 C s
113 2.833947 6 C s 171 -2.845694 8 C s
92 1.732830 4 C dxx 189 1.705201 8 C dxx
Vector 483 Occ=0.000000D+00 E= 9.011686D+00
MO Center= -5.2D-02, 1.6D-02, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.583836 3 C s 146 7.447461 7 C s
20 7.353506 2 C s 78 7.354345 4 C s
117 -7.293814 6 C s 175 -7.293124 8 C s
204 -2.264614 9 C s 16 2.161464 2 C s
74 2.161378 4 C s 45 -2.071634 3 C s
Vector 484 Occ=0.000000D+00 E= 1.267005D+01
MO Center= -8.9D-01, 1.6D-02, 1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 6.190899 19 N s 433 5.562944 19 N s
208 -3.586897 9 C s 350 -2.847353 16 N s
263 -2.831780 13 N s 346 -2.748528 16 N s
259 -2.733830 13 N s 448 -2.676873 19 N dyy
445 -2.653236 19 N dxx 450 -2.665608 19 N dzz
Vector 485 Occ=0.000000D+00 E= 1.267640D+01
MO Center= 6.2D-01, -3.1D-02, -9.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.173056 13 N s 350 -5.166549 16 N s
259 4.780499 13 N s 346 -4.774541 16 N s
271 -2.293701 13 N dxx 274 -2.291406 13 N dyy
276 -2.280122 13 N dzz 358 2.282491 16 N dxx
361 2.287941 16 N dyy 363 2.286243 16 N dzz
Vector 486 Occ=0.000000D+00 E= 1.268408D+01
MO Center= -9.3D-02, -9.6D-03, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.316739 19 N s 263 4.206138 13 N s
350 4.202977 16 N s 259 3.955060 13 N s
346 3.952331 16 N s 433 3.818707 19 N s
271 -1.886923 13 N dxx 274 -1.889131 13 N dyy
276 -1.881256 13 N dzz 358 -1.881858 16 N dxx
Vector 487 Occ=0.000000D+00 E= 1.775131D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.619149 13 N s 354 -4.641535 16 N s
288 3.994885 14 O s 375 -4.010415 17 O s
292 3.824993 14 O s 379 -3.839588 17 O s
317 3.549665 15 O s 404 -3.561280 18 O s
321 3.266748 15 O s 408 -3.278169 18 O s
Vector 488 Occ=0.000000D+00 E= 1.776130D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.702650 13 N s 354 4.681458 16 N s
288 4.009591 14 O s 375 3.992553 17 O s
292 3.780000 14 O s 379 3.763513 17 O s
317 3.528732 15 O s 404 3.513854 18 O s
321 3.338371 15 O s 408 3.324515 18 O s
Vector 489 Occ=0.000000D+00 E= 1.779418D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.318290 19 N s 462 5.317952 20 O s
491 5.316027 21 O s 466 5.129653 20 O s
495 5.127583 21 O s 470 -4.543133 20 O s
499 -4.544393 21 O s 208 3.476282 9 C s
153 2.992414 7 C pz 56 -2.924580 3 C pz
Vector 490 Occ=0.000000D+00 E= 1.795580D+01
MO Center= 7.8D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -4.783809 15 O s 412 -4.783119 18 O s
296 4.445460 14 O s 383 4.444708 17 O s
321 4.390883 15 O s 408 4.391165 18 O s
317 3.912787 15 O s 404 3.912779 18 O s
292 -3.891350 14 O s 379 -3.891946 17 O s
Vector 491 Occ=0.000000D+00 E= 1.797690D+01
MO Center= 7.7D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.596859 15 O s 412 -5.599091 18 O s
296 -5.072827 14 O s 383 5.074733 17 O s
321 -4.441234 15 O s 408 4.443112 18 O s
292 3.906890 14 O s 317 -3.898084 15 O s
379 -3.908660 17 O s 404 3.899855 18 O s
Vector 492 Occ=0.000000D+00 E= 1.798556D+01
MO Center= -1.9D+00, 3.9D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.873102 20 O s 499 -7.874130 21 O s
466 -6.163764 20 O s 495 6.163869 21 O s
442 -5.521384 19 N px 462 -5.185629 20 O s
491 5.185703 21 O s 444 -3.416623 19 N pz
474 2.348150 20 O dxx 477 2.349855 20 O dyy
Vector 493 Occ=0.000000D+00 E= 3.518322D+01
MO Center= 1.5D-02, 1.5D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.165921 6 C s 175 6.164777 8 C s
49 5.129405 3 C s 16 3.733276 2 C s
74 3.732333 4 C s 142 3.253813 7 C s
267 -3.132015 13 N s 354 -3.132561 16 N s
194 -2.531732 8 C dzz 131 -2.177158 6 C dxx
Vector 494 Occ=0.000000D+00 E= 3.570771D+01
MO Center= 1.0D+00, 4.4D-02, -1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.092700 9 C s 208 7.930538 9 C s
146 -7.684630 7 C s 200 4.140542 9 C s
196 -3.898198 9 C s 150 -3.851603 7 C s
53 -3.632036 3 C s 49 -3.386120 3 C s
218 -3.025514 9 C dxx 221 -2.916627 9 C dyy
Vector 495 Occ=0.000000D+00 E= 3.597151D+01
MO Center= -3.4D-01, 2.6D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.193823 2 C s 78 -5.192633 4 C s
117 3.872472 6 C s 175 -3.875426 8 C s
16 3.618804 2 C s 74 -3.619669 4 C s
12 -2.992754 2 C s 70 2.993449 4 C s
92 2.527990 4 C dxx 39 -2.468866 2 C dzz
Vector 496 Occ=0.000000D+00 E= 3.607194D+01
MO Center= 4.0D-01, 1.9D-02, -6.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.737153 9 C s 142 4.322754 7 C s
49 3.992353 3 C s 150 -4.003229 7 C s
20 -3.621533 2 C s 78 -3.621547 4 C s
146 3.443269 7 C s 200 3.430284 9 C s
204 3.181055 9 C s 53 -3.090111 3 C s
Vector 497 Occ=0.000000D+00 E= 3.631055D+01
MO Center= 1.1D-01, 7.7D-03, -2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.497215 6 C s 175 -5.309821 8 C s
113 4.079860 6 C s 171 -3.860269 8 C s
354 -3.715139 16 N s 267 3.518714 13 N s
109 -3.088787 6 C s 167 2.934381 8 C s
16 -2.605894 2 C s 136 -2.599692 6 C dzz
Vector 498 Occ=0.000000D+00 E= 3.631214D+01
MO Center= -3.6D-01, 1.8D-02, 6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.858593 3 C s 45 4.889237 3 C s
441 -4.398079 19 N s 41 -3.844598 3 C s
68 -2.963463 3 C dzz 142 -2.786260 7 C s
63 -2.750123 3 C dxx 66 -2.530099 3 C dyy
60 -2.451368 3 C dyy 78 -2.345286 4 C s
Vector 499 Occ=0.000000D+00 E= 3.677505D+01
MO Center= 5.9D-02, 9.8D-03, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.196175 6 C s 175 5.193638 8 C s
146 -4.688605 7 C s 20 -3.964327 2 C s
78 -3.965629 4 C s 208 -3.462528 9 C s
16 -3.359021 2 C s 74 -3.357485 4 C s
113 3.240231 6 C s 171 3.238877 8 C s
Vector 500 Occ=0.000000D+00 E= 5.098735D+01
MO Center= -9.8D-01, 1.8D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 7.205569 19 N s 433 4.610725 19 N s
208 -4.325197 9 C s 429 -3.824432 19 N s
263 -2.877419 13 N s 350 -2.880393 16 N s
454 -2.395620 19 N dyy 456 -2.375573 19 N dzz
153 -2.297838 7 C pz 451 -2.309245 19 N dxx
Vector 501 Occ=0.000000D+00 E= 5.104370D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.889760 13 N s 350 -5.887363 16 N s
259 3.852284 13 N s 346 -3.850856 16 N s
255 -3.191278 13 N s 342 3.190052 16 N s
277 -2.030221 13 N dxx 369 2.023837 16 N dzz
364 1.953303 16 N dxx 282 -1.940481 13 N dzz
Vector 502 Occ=0.000000D+00 E= 5.124379D+01
MO Center= -3.6D-03, -1.3D-02, 4.2D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.048668 13 N s 350 5.049176 16 N s
437 4.768491 19 N s 259 3.321159 13 N s
346 3.321722 16 N s 433 2.893945 19 N s
255 -2.716930 13 N s 342 -2.717309 16 N s
429 -2.394672 19 N s 49 -1.909080 3 C s
Vector 503 Occ=0.000000D+00 E= 6.741964D+01
MO Center= 6.7D-01, 7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.104151 13 N s 354 -5.128363 16 N s
292 3.944705 14 O s 379 -3.958904 17 O s
296 -3.598552 14 O s 383 3.611224 17 O s
321 3.172878 15 O s 408 -3.183326 18 O s
288 2.804008 14 O s 375 -2.814269 17 O s
Vector 504 Occ=0.000000D+00 E= 6.748157D+01
MO Center= 6.7D-01, 7.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.296684 13 N s 354 5.275062 16 N s
292 3.927203 14 O s 379 3.911124 17 O s
321 3.241745 15 O s 408 3.229627 18 O s
296 -3.205006 14 O s 383 -3.189668 17 O s
325 -2.900276 15 O s 412 -2.890721 18 O s
Vector 505 Occ=0.000000D+00 E= 6.763992D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.318863 19 N s 466 5.207567 20 O s
495 5.205273 21 O s 470 -4.956908 20 O s
499 -4.957632 21 O s 208 4.159468 9 C s
462 3.672424 20 O s 491 3.670987 21 O s
153 3.513002 7 C pz 56 -3.289801 3 C pz
Vector 506 Occ=0.000000D+00 E= 6.821371D+01
MO Center= 7.9D-01, -1.8D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.481978 15 O s 412 5.483368 18 O s
296 -4.907970 14 O s 383 -4.909752 17 O s
321 -4.680075 15 O s 408 -4.682064 18 O s
292 3.936378 14 O s 379 3.939322 17 O s
270 2.872363 13 N pz 317 -2.782299 15 O s
Vector 507 Occ=0.000000D+00 E= 6.832608D+01
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.349346 15 O s 412 -6.354928 18 O s
296 -5.612318 14 O s 383 5.616756 17 O s
321 -4.671417 15 O s 408 4.675600 18 O s
292 3.941543 14 O s 379 -3.944991 17 O s
270 3.611621 13 N pz 356 -3.307090 16 N py
Vector 508 Occ=0.000000D+00 E= 6.834849D+01
MO Center= -1.8D+00, 3.5D-02, 2.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.824856 20 O s 499 -8.825368 21 O s
466 -6.344664 20 O s 495 6.344116 21 O s
442 -6.260161 19 N px 444 -3.873943 19 N pz
462 -3.555547 20 O s 491 3.555108 21 O s
458 3.093615 20 O s 487 -3.093283 21 O s
center of mass
--------------
x = -0.02904795 y = -0.00251739 z = 0.04663290
moments of inertia (a.u.)
------------------
3426.445362236575 192.860328214016 93.644246072825
192.860328214016 6484.648319476594 -65.761471139898
93.644246072825 -65.761471139898 3318.019522166676
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -58.000000 -58.000000 116.000000
1 1 0 0 0.341946 0.174242 0.174242 -0.006538
1 0 1 0 0.040438 0.018209 0.018209 0.004020
1 0 0 1 -0.549034 -0.273671 -0.273671 -0.001692
2 2 0 0 -80.800930 -852.809047 -852.809047 1624.817164
2 1 1 0 2.071076 49.353876 49.353876 -96.636675
2 1 0 1 -2.555094 31.417305 31.417305 -65.389705
2 0 2 0 -66.872853 -67.309709 -67.309709 67.746565
2 0 1 1 -2.058130 -16.964745 -16.964745 31.871360
2 0 0 2 -78.523059 -888.001151 -888.001151 1697.479244
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 116
Alpha electrons : 58
Beta electrons : 58
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: 514
number of shells: 206
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1009
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000012 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000030 -0.000022 -0.000006
3 C -1.541070 0.054505 2.495385 -0.000009 0.000006 -0.000030
4 C -2.803172 0.154391 0.212090 -0.000007 -0.000002 0.000030
5 H -4.835579 0.274688 0.144878 -0.000016 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000014 0.000008 0.000003
7 C 1.263154 -0.012205 -2.042891 -0.000004 0.000009 -0.000019
8 C 2.395912 -0.092536 0.353624 -0.000023 0.000012 0.000030
9 C 2.761447 0.114379 -4.454164 0.000000 0.000008 0.000004
10 H 3.116417 -1.778645 -5.180416 0.000003 -0.000001 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000004 0.000001 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000003 0.000003 0.000001
13 N 5.178427 -0.260706 0.606430 0.000037 -0.000009 0.000011
14 O 6.151512 0.981633 2.291117 -0.000020 -0.000011 -0.000013
15 O 6.292949 -1.665235 -0.848710 -0.000007 0.000006 0.000000
16 N -2.858689 0.144443 -4.365695 -0.000038 0.000012 -0.000015
17 O -4.704337 1.529497 -4.425283 0.000038 -0.000026 0.000010
18 O -2.156375 -1.239890 -6.075298 -0.000007 0.000002 -0.000006
19 N -3.009518 0.070972 4.870263 0.000049 -0.000001 0.000070
20 O -1.819036 -0.016522 6.846529 -0.000011 -0.000007 -0.000034
21 O -5.309016 0.170668 4.686976 -0.000037 0.000011 -0.000028
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 34.36 |
----------------------------------------
| WALL | 0.03 | 38.09 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -885.34195885 -2.4D-07 0.00005 0.00001 0.00027 0.00123 486.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.07795 -0.00000
2 Stretch 2 3 1.38163 0.00002
3 Stretch 2 8 1.38428 -0.00002
4 Stretch 3 4 1.38158 -0.00001
5 Stretch 3 19 1.47759 0.00001
6 Stretch 4 5 1.07797 0.00002
7 Stretch 4 6 1.38435 0.00002
8 Stretch 6 7 1.40331 0.00001
9 Stretch 6 16 1.48117 0.00001
10 Stretch 7 8 1.40336 0.00001
11 Stretch 7 9 1.50375 0.00000
12 Stretch 8 13 1.48118 0.00001
13 Stretch 9 10 1.08925 0.00000
14 Stretch 9 11 1.08540 -0.00000
15 Stretch 9 12 1.08541 0.00000
16 Stretch 13 14 1.22153 -0.00002
17 Stretch 13 15 1.22196 -0.00001
18 Stretch 16 17 1.22151 -0.00005
19 Stretch 16 18 1.22197 0.00000
20 Stretch 19 20 1.22176 -0.00003
21 Stretch 19 21 1.22184 0.00004
22 Bend 1 2 3 120.89320 0.00000
23 Bend 1 2 8 120.93573 -0.00000
24 Bend 2 3 4 121.39578 0.00001
25 Bend 2 3 19 119.30271 0.00000
26 Bend 2 8 7 124.06501 0.00001
27 Bend 2 8 13 115.39905 -0.00000
28 Bend 3 2 8 118.17102 0.00000
29 Bend 3 4 5 120.89206 0.00000
30 Bend 3 4 6 118.17052 -0.00000
31 Bend 3 19 20 117.17004 0.00000
32 Bend 3 19 21 117.16076 -0.00002
33 Bend 4 3 19 119.29962 -0.00001
34 Bend 4 6 7 124.06431 -0.00000
35 Bend 4 6 16 115.39819 -0.00001
36 Bend 5 4 6 120.93739 0.00000
37 Bend 6 7 8 114.11342 -0.00001
38 Bend 6 7 9 122.89015 0.00001
39 Bend 6 16 17 116.91187 -0.00001
40 Bend 6 16 18 117.35307 0.00001
41 Bend 7 6 16 120.53624 0.00001
42 Bend 7 8 13 120.53463 -0.00000
43 Bend 7 9 10 110.44718 0.00000
44 Bend 7 9 11 111.00348 0.00000
45 Bend 7 9 12 110.99923 -0.00000
46 Bend 8 7 9 122.88414 -0.00001
47 Bend 8 13 14 116.91350 -0.00001
48 Bend 8 13 15 117.35032 0.00000
49 Bend 10 9 11 107.57509 -0.00000
50 Bend 10 9 12 107.57163 -0.00000
51 Bend 11 9 12 109.11811 -0.00000
52 Bend 14 13 15 125.71763 0.00001
53 Bend 17 16 18 125.71652 -0.00000
54 Bend 20 19 21 125.66920 0.00001
55 Torsion 1 2 3 4 178.46170 -0.00000
56 Torsion 1 2 3 19 -1.03429 -0.00000
57 Torsion 1 2 8 7 -178.82311 0.00000
58 Torsion 1 2 8 13 1.59075 0.00001
59 Torsion 2 3 4 5 -178.48078 -0.00000
60 Torsion 2 3 4 6 1.45998 -0.00000
61 Torsion 2 3 19 20 -0.40401 -0.00000
62 Torsion 2 3 19 21 179.60288 -0.00001
63 Torsion 2 8 7 6 -0.70598 -0.00000
64 Torsion 2 8 7 9 175.54005 -0.00000
65 Torsion 2 8 13 14 -39.81815 0.00000
66 Torsion 2 8 13 15 138.70596 0.00000
67 Torsion 3 2 8 7 1.09323 -0.00000
68 Torsion 3 2 8 13 -178.49292 0.00000
69 Torsion 3 4 6 7 -1.10452 0.00000
70 Torsion 3 4 6 16 178.48673 -0.00000
71 Torsion 4 3 2 8 -1.45467 0.00000
72 Torsion 4 3 19 20 -179.91068 -0.00000
73 Torsion 4 3 19 21 0.09621 -0.00001
74 Torsion 4 6 7 8 0.71176 0.00000
75 Torsion 4 6 7 9 -175.53401 0.00000
76 Torsion 4 6 16 17 39.83528 -0.00000
77 Torsion 4 6 16 18 -138.68900 0.00000
78 Torsion 5 4 3 19 1.01522 -0.00000
79 Torsion 5 4 6 7 178.83621 0.00000
80 Torsion 5 4 6 16 -1.57254 0.00000
81 Torsion 6 4 3 19 -179.04402 -0.00000
82 Torsion 6 7 8 13 178.85997 -0.00000
83 Torsion 6 7 9 10 -92.06731 -0.00000
84 Torsion 6 7 9 11 27.16412 0.00000
85 Torsion 6 7 9 12 148.70830 0.00000
86 Torsion 7 6 16 17 -140.55786 -0.00000
87 Torsion 7 6 16 18 40.91786 0.00000
88 Torsion 7 8 13 14 140.57989 0.00000
89 Torsion 7 8 13 15 -40.89600 0.00000
90 Torsion 8 2 3 19 179.04934 0.00000
91 Torsion 8 7 6 16 -178.85953 0.00000
92 Torsion 8 7 9 10 92.01365 -0.00000
93 Torsion 8 7 9 11 -148.75492 0.00000
94 Torsion 8 7 9 12 -27.21073 -0.00000
95 Torsion 9 7 6 16 4.89469 0.00000
96 Torsion 9 7 8 13 -4.89400 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -885.34195885 -2.4D-07 0.00005 0.00001 0.00027 0.00123 486.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.07795 -0.00000
2 Stretch 2 3 1.38163 0.00002
3 Stretch 2 8 1.38428 -0.00002
4 Stretch 3 4 1.38158 -0.00001
5 Stretch 3 19 1.47759 0.00001
6 Stretch 4 5 1.07797 0.00002
7 Stretch 4 6 1.38435 0.00002
8 Stretch 6 7 1.40331 0.00001
9 Stretch 6 16 1.48117 0.00001
10 Stretch 7 8 1.40336 0.00001
11 Stretch 7 9 1.50375 0.00000
12 Stretch 8 13 1.48118 0.00001
13 Stretch 9 10 1.08925 0.00000
14 Stretch 9 11 1.08540 -0.00000
15 Stretch 9 12 1.08541 0.00000
16 Stretch 13 14 1.22153 -0.00002
17 Stretch 13 15 1.22196 -0.00001
18 Stretch 16 17 1.22151 -0.00005
19 Stretch 16 18 1.22197 0.00000
20 Stretch 19 20 1.22176 -0.00003
21 Stretch 19 21 1.22184 0.00004
22 Bend 1 2 3 120.89320 0.00000
23 Bend 1 2 8 120.93573 -0.00000
24 Bend 2 3 4 121.39578 0.00001
25 Bend 2 3 19 119.30271 0.00000
26 Bend 2 8 7 124.06501 0.00001
27 Bend 2 8 13 115.39905 -0.00000
28 Bend 3 2 8 118.17102 0.00000
29 Bend 3 4 5 120.89206 0.00000
30 Bend 3 4 6 118.17052 -0.00000
31 Bend 3 19 20 117.17004 0.00000
32 Bend 3 19 21 117.16076 -0.00002
33 Bend 4 3 19 119.29962 -0.00001
34 Bend 4 6 7 124.06431 -0.00000
35 Bend 4 6 16 115.39819 -0.00001
36 Bend 5 4 6 120.93739 0.00000
37 Bend 6 7 8 114.11342 -0.00001
38 Bend 6 7 9 122.89015 0.00001
39 Bend 6 16 17 116.91187 -0.00001
40 Bend 6 16 18 117.35307 0.00001
41 Bend 7 6 16 120.53624 0.00001
42 Bend 7 8 13 120.53463 -0.00000
43 Bend 7 9 10 110.44718 0.00000
44 Bend 7 9 11 111.00348 0.00000
45 Bend 7 9 12 110.99923 -0.00000
46 Bend 8 7 9 122.88414 -0.00001
47 Bend 8 13 14 116.91350 -0.00001
48 Bend 8 13 15 117.35032 0.00000
49 Bend 10 9 11 107.57509 -0.00000
50 Bend 10 9 12 107.57163 -0.00000
51 Bend 11 9 12 109.11811 -0.00000
52 Bend 14 13 15 125.71763 0.00001
53 Bend 17 16 18 125.71652 -0.00000
54 Bend 20 19 21 125.66920 0.00001
55 Torsion 1 2 3 4 178.46170 -0.00000
56 Torsion 1 2 3 19 -1.03429 -0.00000
57 Torsion 1 2 8 7 -178.82311 0.00000
58 Torsion 1 2 8 13 1.59075 0.00001
59 Torsion 2 3 4 5 -178.48078 -0.00000
60 Torsion 2 3 4 6 1.45998 -0.00000
61 Torsion 2 3 19 20 -0.40401 -0.00000
62 Torsion 2 3 19 21 179.60288 -0.00001
63 Torsion 2 8 7 6 -0.70598 -0.00000
64 Torsion 2 8 7 9 175.54005 -0.00000
65 Torsion 2 8 13 14 -39.81815 0.00000
66 Torsion 2 8 13 15 138.70596 0.00000
67 Torsion 3 2 8 7 1.09323 -0.00000
68 Torsion 3 2 8 13 -178.49292 0.00000
69 Torsion 3 4 6 7 -1.10452 0.00000
70 Torsion 3 4 6 16 178.48673 -0.00000
71 Torsion 4 3 2 8 -1.45467 0.00000
72 Torsion 4 3 19 20 -179.91068 -0.00000
73 Torsion 4 3 19 21 0.09621 -0.00001
74 Torsion 4 6 7 8 0.71176 0.00000
75 Torsion 4 6 7 9 -175.53401 0.00000
76 Torsion 4 6 16 17 39.83528 -0.00000
77 Torsion 4 6 16 18 -138.68900 0.00000
78 Torsion 5 4 3 19 1.01522 -0.00000
79 Torsion 5 4 6 7 178.83621 0.00000
80 Torsion 5 4 6 16 -1.57254 0.00000
81 Torsion 6 4 3 19 -179.04402 -0.00000
82 Torsion 6 7 8 13 178.85997 -0.00000
83 Torsion 6 7 9 10 -92.06731 -0.00000
84 Torsion 6 7 9 11 27.16412 0.00000
85 Torsion 6 7 9 12 148.70830 0.00000
86 Torsion 7 6 16 17 -140.55786 -0.00000
87 Torsion 7 6 16 18 40.91786 0.00000
88 Torsion 7 8 13 14 140.57989 0.00000
89 Torsion 7 8 13 15 -40.89600 0.00000
90 Torsion 8 2 3 19 179.04934 0.00000
91 Torsion 8 7 6 16 -178.85953 0.00000
92 Torsion 8 7 9 10 92.01365 -0.00000
93 Torsion 8 7 9 11 -148.75492 0.00000
94 Torsion 8 7 9 12 -27.21073 -0.00000
95 Torsion 9 7 6 16 4.89469 0.00000
96 Torsion 9 7 8 13 -4.89400 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.07768056 -0.03786570 2.32630829
2 C 6.0000 0.56397853 -0.02162681 1.37877637
3 C 6.0000 -0.81549908 0.02884258 1.32050095
4 C 6.0000 -1.48337491 0.08170028 0.11223346
5 H 1.0000 -2.55887861 0.14535858 0.07666601
6 C 6.0000 -0.73334226 0.05191730 -1.05094414
7 C 6.0000 0.66843260 -0.00645846 -1.08105153
8 C 6.0000 1.26786231 -0.04896779 0.18712979
9 C 6.0000 1.46129491 0.06052659 -2.35704240
10 H 1.0000 1.64913675 -0.94121830 -2.74135830
11 H 1.0000 0.92134839 0.60920996 -3.12222086
12 H 1.0000 2.42392993 0.53418649 -2.19241723
13 N 7.0000 2.74030555 -0.13795949 0.32090914
14 O 8.0000 3.25524041 0.51945767 1.21240701
15 O 8.0000 3.33008552 -0.88120429 -0.44911813
16 N 7.0000 -1.51275311 0.07643615 -2.31022654
17 O 8.0000 -2.48942798 0.80937495 -2.34175912
18 O 8.0000 -1.14110463 -0.65612146 -3.21490939
19 N 7.0000 -1.59256866 0.03755695 2.57723235
20 O 8.0000 -0.96259259 -0.00874313 3.62302720
21 O 8.0000 -2.80941023 0.09031361 2.48024085
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1100.6350963194
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0065383449 0.0040200101 -0.0016915114
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.07795 -0.00002
2 Stretch 2 3 1.38163 -0.00003
3 Stretch 2 8 1.38428 -0.00002
4 Stretch 3 4 1.38158 -0.00003
5 Stretch 3 19 1.47759 -0.00005
6 Stretch 4 5 1.07797 -0.00001
7 Stretch 4 6 1.38435 -0.00003
8 Stretch 6 7 1.40331 -0.00000
9 Stretch 6 16 1.48117 -0.00005
10 Stretch 7 8 1.40336 -0.00001
11 Stretch 7 9 1.50375 -0.00002
12 Stretch 8 13 1.48118 -0.00005
13 Stretch 9 10 1.08925 0.00000
14 Stretch 9 11 1.08540 -0.00001
15 Stretch 9 12 1.08541 0.00000
16 Stretch 13 14 1.22153 -0.00003
17 Stretch 13 15 1.22196 0.00001
18 Stretch 16 17 1.22151 -0.00006
19 Stretch 16 18 1.22197 0.00001
20 Stretch 19 20 1.22176 0.00005
21 Stretch 19 21 1.22184 -0.00005
22 Bend 1 2 3 120.89320 -0.00050
23 Bend 1 2 8 120.93573 0.00068
24 Bend 2 3 4 121.39578 -0.00072
25 Bend 2 3 19 119.30271 0.00414
26 Bend 2 8 7 124.06501 0.00052
27 Bend 2 8 13 115.39905 -0.00257
28 Bend 3 2 8 118.17102 -0.00017
29 Bend 3 4 5 120.89206 -0.00397
30 Bend 3 4 6 118.17052 0.00281
31 Bend 3 19 20 117.17004 0.01648
32 Bend 3 19 21 117.16076 -0.02188
33 Bend 4 3 19 119.29962 -0.00343
34 Bend 4 6 7 124.06431 -0.00232
35 Bend 4 6 16 115.39819 -0.00602
36 Bend 5 4 6 120.93739 0.00116
37 Bend 6 7 8 114.11342 -0.00015
38 Bend 6 7 9 122.89015 0.00343
39 Bend 6 16 17 116.91187 -0.00643
40 Bend 6 16 18 117.35307 0.00610
41 Bend 7 6 16 120.53624 0.00835
42 Bend 7 8 13 120.53463 0.00206
43 Bend 7 9 10 110.44718 -0.00248
44 Bend 7 9 11 111.00348 -0.00122
45 Bend 7 9 12 110.99923 -0.00236
46 Bend 8 7 9 122.88414 -0.00332
47 Bend 8 13 14 116.91350 -0.00482
48 Bend 8 13 15 117.35032 0.00213
49 Bend 10 9 11 107.57509 0.00169
50 Bend 10 9 12 107.57163 0.00262
51 Bend 11 9 12 109.11811 0.00203
52 Bend 14 13 15 125.71763 0.00265
53 Bend 17 16 18 125.71652 0.00031
54 Bend 20 19 21 125.66920 0.00540
55 Torsion 1 2 3 4 178.46170 0.00126
56 Torsion 1 2 3 19 -1.03429 0.00238
57 Torsion 1 2 8 7 -178.82311 -0.00430
58 Torsion 1 2 8 13 1.59075 -0.00594
59 Torsion 2 3 4 5 -178.48078 0.00540
60 Torsion 2 3 4 6 1.45998 0.00327
61 Torsion 2 3 19 20 -0.40401 0.00561
62 Torsion 2 3 19 21 179.60288 0.00320
63 Torsion 2 8 7 6 -0.70598 0.00257
64 Torsion 2 8 7 9 175.54005 0.00203
65 Torsion 2 8 13 14 -39.81815 0.00229
66 Torsion 2 8 13 15 138.70596 0.00078
67 Torsion 3 2 8 7 1.09323 0.00003
68 Torsion 3 2 8 13 -178.49292 -0.00161
69 Torsion 3 4 6 7 -1.10452 -0.00037
70 Torsion 3 4 6 16 178.48673 0.00102
71 Torsion 4 3 2 8 -1.45467 -0.00306
72 Torsion 4 3 19 20 -179.91068 0.00669
73 Torsion 4 3 19 21 0.09621 0.00428
74 Torsion 4 6 7 8 0.71176 -0.00242
75 Torsion 4 6 7 9 -175.53401 -0.00159
76 Torsion 4 6 16 17 39.83528 -0.00167
77 Torsion 4 6 16 18 -138.68900 -0.00089
78 Torsion 5 4 3 19 1.01522 0.00431
79 Torsion 5 4 6 7 178.83621 -0.00251
80 Torsion 5 4 6 16 -1.57254 -0.00111
81 Torsion 6 4 3 19 -179.04402 0.00218
82 Torsion 6 7 8 13 178.85997 0.00427
83 Torsion 6 7 9 10 -92.06731 0.00039
84 Torsion 6 7 9 11 27.16412 0.00011
85 Torsion 6 7 9 12 148.70830 0.00024
86 Torsion 7 6 16 17 -140.55786 -0.00038
87 Torsion 7 6 16 18 40.91786 0.00041
88 Torsion 7 8 13 14 140.57989 0.00072
89 Torsion 7 8 13 15 -40.89600 -0.00078
90 Torsion 8 2 3 19 179.04934 -0.00194
91 Torsion 8 7 6 16 -178.85953 -0.00382
92 Torsion 8 7 9 10 92.01365 0.00114
93 Torsion 8 7 9 11 -148.75492 0.00086
94 Torsion 8 7 9 12 -27.21073 0.00099
95 Torsion 9 7 6 16 4.89469 -0.00299
96 Torsion 9 7 8 13 -4.89400 0.00373
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 H | 2.03702 | 1.07795
3 C | 2 C | 2.61090 | 1.38163
4 C | 3 C | 2.61081 | 1.38158
5 H | 4 C | 2.03707 | 1.07797
6 C | 4 C | 2.61604 | 1.38435
7 C | 6 C | 2.65188 | 1.40331
8 C | 2 C | 2.61590 | 1.38428
8 C | 7 C | 2.65196 | 1.40336
9 C | 7 C | 2.84168 | 1.50375
10 H | 9 C | 2.05839 | 1.08925
11 H | 9 C | 2.05111 | 1.08540
12 H | 9 C | 2.05113 | 1.08541
13 N | 8 C | 2.79903 | 1.48118
14 O | 13 N | 2.30835 | 1.22153
15 O | 13 N | 2.30918 | 1.22196
16 N | 6 C | 2.79901 | 1.48117
17 O | 16 N | 2.30832 | 1.22151
18 O | 16 N | 2.30919 | 1.22197
19 N | 3 C | 2.79225 | 1.47759
20 O | 19 N | 2.30879 | 1.22176
21 O | 19 N | 2.30894 | 1.22184
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 H | 2 C | 3 C | 120.89
1 H | 2 C | 8 C | 120.94
3 C | 2 C | 8 C | 118.17
2 C | 3 C | 4 C | 121.40
2 C | 3 C | 19 N | 119.30
4 C | 3 C | 19 N | 119.30
3 C | 4 C | 5 H | 120.89
3 C | 4 C | 6 C | 118.17
5 H | 4 C | 6 C | 120.94
4 C | 6 C | 7 C | 124.06
4 C | 6 C | 16 N | 115.40
7 C | 6 C | 16 N | 120.54
6 C | 7 C | 8 C | 114.11
6 C | 7 C | 9 C | 122.89
8 C | 7 C | 9 C | 122.88
2 C | 8 C | 7 C | 124.07
2 C | 8 C | 13 N | 115.40
7 C | 8 C | 13 N | 120.53
7 C | 9 C | 10 H | 110.45
7 C | 9 C | 11 H | 111.00
7 C | 9 C | 12 H | 111.00
10 H | 9 C | 11 H | 107.58
10 H | 9 C | 12 H | 107.57
11 H | 9 C | 12 H | 109.12
8 C | 13 N | 14 O | 116.91
8 C | 13 N | 15 O | 117.35
14 O | 13 N | 15 O | 125.72
6 C | 16 N | 17 O | 116.91
6 C | 16 N | 18 O | 117.35
17 O | 16 N | 18 O | 125.72
3 C | 19 N | 20 O | 117.17
3 C | 19 N | 21 O | 117.16
20 O | 19 N | 21 O | 125.67
------------------------------------------------------------------------------
number of included internuclear angles: 33
==============================================================================
Task times cpu: 463.8s wall: 484.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 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
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 116
Alpha electrons : 58
Beta electrons : 58
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: 514
number of shells: 206
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1009
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09255E-07
Largest S eigenvalue : 4.58235E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.09D-07 8.17D-07 9.22D-07 9.79D-07 2.94D-06 4.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Time after variat. SCF: 489.3
Time prior to 1st pass: 489.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247420
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -885.3419588541 -1.99D+03 1.51D-07 5.75D-09 500.4
d= 0,ls=0.0,diis 2 -885.3419588532 9.47D-10 1.15D-07 1.60D-08 511.3
Total DFT energy = -885.341958853191
One electron energy = -3391.783842037042
Coulomb energy = 1517.754587135341
Exchange-Corr. energy = -111.947800270842
Nuclear repulsion energy = 1100.635096319352
Numeric. integr. density = 116.000046389976
Total iterative time = 22.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920658D+01
MO Center= 3.3D+00, -8.8D-01, -4.5D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.552203 15 O s 313 0.462856 15 O s
325 -0.052262 15 O s 321 0.044050 15 O s
267 0.030728 13 N s
Vector 2 Occ=2.000000D+00 E=-1.920657D+01
MO Center= -1.1D+00, -6.6D-01, -3.2D+00, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.552201 18 O s 400 0.462854 18 O s
412 -0.052126 18 O s 408 0.044047 18 O s
354 0.030645 16 N s
Vector 3 Occ=2.000000D+00 E=-1.920617D+01
MO Center= -2.4D+00, 8.0D-01, -2.3D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.547304 17 O s 371 0.458792 17 O s
283 -0.076024 14 O s 284 -0.063728 14 O s
383 -0.049239 17 O s 379 0.042644 17 O s
354 0.030713 16 N s
Vector 4 Occ=2.000000D+00 E=-1.920617D+01
MO Center= 3.1D+00, 5.2D-01, 1.1D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.547311 14 O s 284 0.458798 14 O s
370 0.076048 17 O s 371 0.063751 17 O s
296 -0.048331 14 O s 292 0.042567 14 O s
267 0.031041 13 N s
Vector 5 Occ=2.000000D+00 E=-1.920205D+01
MO Center= -1.1D+00, -2.0D-03, 3.5D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.533443 20 O s 458 0.447098 20 O s
486 -0.144618 21 O s 487 -0.121150 21 O s
470 -0.060069 20 O s 466 0.044707 20 O s
499 0.031250 21 O s 442 0.030689 19 N px
441 0.027370 19 N s
Vector 6 Occ=2.000000D+00 E=-1.920202D+01
MO Center= -2.7D+00, 8.4D-02, 2.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.533437 21 O s 487 0.447129 21 O s
457 0.144596 20 O s 458 0.121261 20 O s
499 -0.051313 21 O s 441 0.047742 19 N s
495 0.042304 21 O s
Vector 7 Occ=2.000000D+00 E=-1.459914D+01
MO Center= 2.1D+00, -1.1D-01, -5.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.517930 13 N s 255 0.423772 13 N s
341 0.211040 16 N s 342 0.172652 16 N s
263 0.046624 13 N s
Vector 8 Occ=2.000000D+00 E=-1.459914D+01
MO Center= -9.1D-01, 4.6D-02, -1.9D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 0.517927 16 N s 342 0.423791 16 N s
254 -0.211033 13 N s 255 -0.172698 13 N s
350 0.046604 16 N s
Vector 9 Occ=2.000000D+00 E=-1.459736D+01
MO Center= -1.6D+00, 3.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.559276 19 N s 429 0.457630 19 N s
437 0.052371 19 N s 208 -0.025462 9 C s
Vector 10 Occ=2.000000D+00 E=-1.029921D+01
MO Center= -4.5D-01, 3.8D-02, -8.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.523359 6 C s 109 0.418952 6 C s
166 -0.213408 8 C s 167 -0.170786 8 C s
117 0.055513 6 C s 113 0.030324 6 C s
354 -0.028953 16 N s
Vector 11 Occ=2.000000D+00 E=-1.029920D+01
MO Center= 9.8D-01, -3.5D-02, 1.0D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.523258 8 C s 167 0.418919 8 C s
108 0.213162 6 C s 109 0.170705 6 C s
175 0.057054 8 C s 171 0.030305 8 C s
267 -0.029666 13 N s 208 -0.029259 9 C s
Vector 12 Occ=2.000000D+00 E=-1.029462D+01
MO Center= -8.2D-01, 2.9D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.565167 3 C s 41 0.452469 3 C s
49 0.072963 3 C s 441 -0.038239 19 N s
45 0.031597 3 C s
Vector 13 Occ=2.000000D+00 E=-1.028665D+01
MO Center= 6.7D-01, -6.4D-03, -1.1D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.565009 7 C s 138 0.452421 7 C s
142 0.042031 7 C s 146 0.030400 7 C s
Vector 14 Occ=2.000000D+00 E=-1.026530D+01
MO Center= -7.6D-01, 4.5D-02, 5.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.455235 4 C s 70 0.364524 4 C s
11 -0.334896 2 C s 12 -0.268153 2 C s
74 0.031095 4 C s
Vector 15 Occ=2.000000D+00 E=-1.026528D+01
MO Center= -1.5D-01, 1.5D-02, 9.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.455196 2 C s 12 0.364527 2 C s
69 0.334844 4 C s 70 0.268158 4 C s
16 0.040884 2 C s 74 0.033124 4 C s
117 0.028307 6 C s 175 0.025839 8 C s
Vector 16 Occ=2.000000D+00 E=-1.021761D+01
MO Center= 1.5D+00, 6.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.565217 9 C s 196 0.452751 9 C s
204 0.069690 9 C s 208 0.059542 9 C s
146 -0.041659 7 C s 200 0.032939 9 C s
150 -0.028269 7 C s 53 -0.025556 3 C s
Vector 17 Occ=2.000000D+00 E=-1.278518D+00
MO Center= 6.5D-01, -4.1D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.279278 16 N s 259 0.276633 13 N s
375 0.188908 17 O s 404 0.189702 18 O s
288 0.187083 14 O s 317 0.187906 15 O s
350 0.114874 16 N s 263 0.113655 13 N s
379 0.108079 17 O s 408 0.107959 18 O s
Vector 18 Occ=2.000000D+00 E=-1.278375D+00
MO Center= 7.0D-01, -4.3D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.276483 13 N s 346 -0.273811 16 N s
288 0.188985 14 O s 317 0.189418 15 O s
375 -0.187194 17 O s 404 -0.187586 18 O s
263 0.126633 13 N s 350 -0.125537 16 N s
292 0.110379 14 O s 321 0.109276 15 O s
Vector 19 Occ=2.000000D+00 E=-1.274733D+00
MO Center= -1.7D+00, 3.9D-02, 2.8D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.392335 19 N s 462 0.265377 20 O s
491 0.265236 21 O s 437 0.155968 19 N s
466 0.154341 20 O s 495 0.154246 21 O s
429 -0.140686 19 N s 441 0.105494 19 N s
208 -0.102521 9 C s 428 -0.093294 19 N s
Vector 20 Occ=2.000000D+00 E=-1.106170D+00
MO Center= 7.6D-01, -4.7D-02, -1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.256028 14 O s 317 -0.255700 15 O s
375 0.248860 17 O s 404 -0.248541 18 O s
321 -0.174975 15 O s 292 0.173171 14 O s
408 -0.170101 18 O s 379 0.168323 17 O s
262 0.116932 13 N pz 348 0.099670 16 N py
Vector 21 Occ=2.000000D+00 E=-1.106066D+00
MO Center= 6.2D-01, -4.1D-02, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 -0.255741 17 O s 404 0.256451 18 O s
288 0.248592 14 O s 317 -0.249283 15 O s
408 0.174356 18 O s 379 -0.172943 17 O s
321 -0.169459 15 O s 292 0.168113 14 O s
262 0.113553 13 N pz 348 -0.102519 16 N py
Vector 22 Occ=2.000000D+00 E=-1.102593D+00
MO Center= -1.8D+00, 3.9D-02, 2.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.353680 20 O s 491 -0.353782 21 O s
466 0.261412 20 O s 495 -0.261466 21 O s
434 0.181635 19 N px 430 0.128245 19 N px
458 -0.121056 20 O s 487 0.121090 21 O s
436 0.112398 19 N pz 492 -0.087072 21 O px
Vector 23 Occ=2.000000D+00 E=-9.687663D-01
MO Center= -3.9D-02, 1.2D-02, 6.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.215073 6 C s 171 0.215084 8 C s
45 0.205247 3 C s 142 0.201421 7 C s
16 0.187966 2 C s 74 0.187953 4 C s
146 0.087180 7 C s 20 0.081645 2 C s
78 0.081632 4 C s 109 -0.079403 6 C s
Vector 24 Occ=2.000000D+00 E=-8.870286D-01
MO Center= -3.0D-01, 1.8D-02, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294886 3 C s 142 -0.217158 7 C s
441 -0.154487 19 N s 113 -0.123689 6 C s
171 -0.123638 8 C s 200 -0.116872 9 C s
16 0.116230 2 C s 74 0.116222 4 C s
436 -0.111116 19 N pz 41 -0.109723 3 C s
Vector 25 Occ=2.000000D+00 E=-8.824005D-01
MO Center= 2.2D-01, 1.2D-04, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.258525 6 C s 171 -0.258541 8 C s
16 -0.164415 2 C s 74 0.164421 4 C s
267 0.158575 13 N s 354 -0.158543 16 N s
260 0.122154 13 N px 349 0.104379 16 N pz
288 0.102182 14 O s 375 -0.102176 17 O s
Vector 26 Occ=2.000000D+00 E=-8.027661D-01
MO Center= 5.3D-01, 3.5D-02, -8.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.281537 9 C s 142 0.220829 7 C s
208 0.215603 9 C s 204 0.125901 9 C s
433 0.110557 19 N s 196 -0.106535 9 C s
153 0.104061 7 C pz 53 -0.103136 3 C s
150 -0.102431 7 C s 16 -0.094515 2 C s
Vector 27 Occ=2.000000D+00 E=-7.706218D-01
MO Center= -2.1D-01, -9.7D-04, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.189901 19 N s 259 0.167490 13 N s
346 0.167490 16 N s 462 -0.126752 20 O s
491 -0.126756 21 O s 260 -0.120651 13 N px
208 0.118899 9 C s 436 -0.117092 19 N pz
317 -0.113278 15 O s 404 -0.113272 18 O s
Vector 28 Occ=2.000000D+00 E=-7.593838D-01
MO Center= -1.0D-01, -6.6D-03, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.279822 2 C s 74 -0.279822 4 C s
259 -0.146349 13 N s 346 0.146313 16 N s
46 0.111445 3 C px 116 -0.108078 6 C pz
317 0.107844 15 O s 404 -0.107813 18 O s
321 0.105866 15 O s 408 -0.105834 18 O s
Vector 29 Occ=2.000000D+00 E=-7.166752D-01
MO Center= 4.9D-01, 4.0D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.303606 9 C s 142 -0.189823 7 C s
433 -0.153246 19 N s 16 0.123388 2 C s
74 0.123394 4 C s 145 -0.108007 7 C pz
196 -0.107929 9 C s 114 -0.101997 6 C px
462 0.094999 20 O s 491 0.094990 21 O s
Vector 30 Occ=2.000000D+00 E=-6.407703D-01
MO Center= 5.0D-01, 2.5D-02, -8.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.209230 13 N s 346 -0.209019 16 N s
292 -0.181583 14 O s 379 0.181440 17 O s
288 -0.173166 14 O s 375 0.173019 17 O s
113 0.168214 6 C s 171 -0.168343 8 C s
321 -0.146033 15 O s 317 -0.145171 15 O s
Vector 31 Occ=2.000000D+00 E=-6.366796D-01
MO Center= -2.2D-01, -7.2D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 -0.197653 19 N s 45 0.186697 3 C s
208 0.175227 9 C s 466 0.152421 20 O s
495 0.152367 21 O s 321 -0.150457 15 O s
408 -0.150648 18 O s 259 0.148741 13 N s
346 0.149048 16 N s 462 0.148537 20 O s
Vector 32 Occ=2.000000D+00 E=-6.102873D-01
MO Center= -7.3D-01, 4.1D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.354185 9 C s 153 0.228055 7 C pz
466 0.190970 20 O s 495 0.190887 21 O s
53 -0.184403 3 C s 433 -0.175536 19 N s
462 0.174083 20 O s 491 0.174028 21 O s
150 -0.169615 7 C s 151 -0.141695 7 C px
Vector 33 Occ=2.000000D+00 E=-6.020256D-01
MO Center= 3.0D-01, -7.2D-02, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.121622 13 N pz 349 -0.108396 16 N pz
442 0.108275 19 N px 261 -0.107557 13 N py
348 0.106401 16 N py 174 0.105272 8 C pz
46 -0.104732 3 C px 77 0.103353 4 C pz
114 0.100691 6 C px 319 -0.098443 15 O py
Vector 34 Occ=2.000000D+00 E=-5.869680D-01
MO Center= 2.2D-01, -3.8D-03, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.256479 9 C s 150 -0.145377 7 C s
347 0.144880 16 N px 261 0.136816 13 N py
348 0.125798 16 N py 53 -0.114305 3 C s
262 -0.113711 13 N pz 320 -0.111837 15 O pz
290 0.110654 14 O py 377 0.109585 17 O py
Vector 35 Occ=2.000000D+00 E=-5.795497D-01
MO Center= -1.5D+00, 5.4D-02, 2.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.325101 19 N py 431 0.213001 19 N py
439 0.204963 19 N py 493 0.172836 21 O py
464 0.171296 20 O py 497 0.125947 21 O py
468 0.124916 20 O py 489 0.115885 21 O py
460 0.114822 20 O py 47 0.088295 3 C py
Vector 36 Occ=2.000000D+00 E=-5.772784D-01
MO Center= 1.3D-01, 1.2D-02, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.157347 13 N px 267 0.131878 13 N s
354 -0.131294 16 N s 349 0.129296 16 N pz
113 -0.126939 6 C s 171 0.127179 8 C s
172 -0.122934 8 C px 116 -0.114104 6 C pz
19 -0.111254 2 C pz 256 0.104737 13 N px
Vector 37 Occ=2.000000D+00 E=-5.694883D-01
MO Center= 1.7D-01, 8.5D-02, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.381977 9 C s 153 0.219693 7 C pz
150 -0.193625 7 C s 53 -0.189943 3 C s
348 0.156518 16 N py 261 0.151868 13 N py
151 -0.139127 7 C px 292 -0.136082 14 O s
379 -0.135892 17 O s 45 -0.129151 3 C s
Vector 38 Occ=2.000000D+00 E=-5.654823D-01
MO Center= 5.5D-01, -7.2D-02, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.182149 13 N py 348 -0.182498 16 N py
321 0.153616 15 O s 408 -0.153790 18 O s
292 -0.140115 14 O s 379 0.140465 17 O s
376 -0.135203 17 O px 407 0.130267 18 O pz
317 0.125981 15 O s 404 -0.126122 18 O s
Vector 39 Occ=2.000000D+00 E=-5.556693D-01
MO Center= 3.9D-01, -1.4D-01, -6.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.166124 15 O s 408 0.166116 18 O s
262 0.152234 13 N pz 317 0.129550 15 O s
404 0.129537 18 O s 292 -0.127302 14 O s
379 -0.127287 17 O s 349 0.116763 16 N pz
319 -0.116084 15 O py 406 -0.113229 18 O py
Vector 40 Occ=2.000000D+00 E=-5.523423D-01
MO Center= -1.1D+00, 3.8D-02, 1.9D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.223824 20 O s 495 -0.223868 21 O s
492 0.189550 21 O px 434 -0.187417 19 N px
465 0.179037 20 O pz 462 0.170604 20 O s
491 -0.170635 21 O s 488 0.133974 21 O px
461 0.126010 20 O pz 430 -0.121923 19 N px
Vector 41 Occ=2.000000D+00 E=-5.381615D-01
MO Center= 1.1D-01, 3.6D-02, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.166121 7 C s 19 0.126978 2 C pz
203 0.116596 9 C pz 436 0.108124 19 N pz
75 -0.102110 4 C px 113 -0.100591 6 C s
171 -0.100571 8 C s 15 0.091539 2 C pz
23 0.087976 2 C pz 145 -0.086263 7 C pz
Vector 42 Occ=2.000000D+00 E=-5.278161D-01
MO Center= 4.1D-02, 3.4D-02, -6.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.133684 8 C pz 262 -0.132149 13 N pz
77 0.118931 4 C pz 347 -0.117112 16 N px
114 0.115212 6 C px 143 -0.115587 7 C px
377 -0.102268 17 O py 466 -0.101357 20 O s
495 0.101399 21 O s 290 0.098672 14 O py
Vector 43 Occ=2.000000D+00 E=-4.805096D-01
MO Center= 8.7D-01, -8.3D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.207743 9 C py 144 0.165611 7 C py
225 -0.154002 10 H s 198 0.146641 9 C py
206 0.141045 9 C py 224 -0.115721 10 H s
115 0.107728 6 C py 140 0.106830 7 C py
173 0.106989 8 C py 153 0.094787 7 C pz
Vector 44 Occ=2.000000D+00 E=-4.711421D-01
MO Center= -1.8D-01, 7.2D-02, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.176403 4 C px 17 0.159980 2 C px
46 -0.157550 3 C px 2 0.127358 1 H s
99 -0.127355 5 H s 71 0.124437 4 C px
19 0.117639 2 C pz 13 0.114384 2 C px
42 -0.110073 3 C px 1 0.106683 1 H s
Vector 45 Occ=2.000000D+00 E=-4.507318D-01
MO Center= 6.7D-01, 5.9D-02, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -0.222478 9 C s 145 0.215448 7 C pz
203 -0.190552 9 C pz 141 0.145335 7 C pz
143 -0.133444 7 C px 199 -0.132898 9 C pz
174 -0.129304 8 C pz 149 0.123927 7 C pz
201 0.120200 9 C px 19 0.117631 2 C pz
Vector 46 Occ=2.000000D+00 E=-4.377652D-01
MO Center= 1.1D+00, 1.8D-01, -1.8D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.206459 9 C px 235 -0.179554 11 H s
245 0.179310 12 H s 197 0.149042 9 C px
205 0.134098 9 C px 203 0.127714 9 C pz
234 -0.127811 11 H s 244 0.127642 12 H s
174 0.092250 8 C pz 199 0.092199 9 C pz
Vector 47 Occ=2.000000D+00 E=-4.360137D-01
MO Center= 3.5D-01, -7.4D-02, -5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.180126 9 C py 225 -0.161714 10 H s
47 -0.157592 3 C py 18 -0.141644 2 C py
76 -0.141589 4 C py 198 0.129872 9 C py
206 0.113996 9 C py 224 -0.113958 10 H s
51 -0.107152 3 C py 173 -0.106477 8 C py
Vector 48 Occ=2.000000D+00 E=-3.660330D-01
MO Center= 4.2D-02, 1.1D-01, -7.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.172856 17 O pz 382 0.158312 17 O pz
173 -0.149187 8 C py 115 0.147017 6 C py
289 0.137638 14 O px 293 0.129691 14 O px
18 -0.128658 2 C py 76 0.126889 4 C py
119 0.121019 6 C py 177 -0.120351 8 C py
Vector 49 Occ=2.000000D+00 E=-3.650341D-01
MO Center= -9.5D-03, -3.1D-02, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.169639 14 O px 318 0.158766 15 O px
378 -0.159473 17 O pz 293 0.150756 14 O px
494 0.146511 21 O pz 382 -0.145652 17 O pz
322 0.141215 15 O px 498 0.135726 21 O pz
405 -0.131836 18 O px 409 -0.123885 18 O px
Vector 50 Occ=2.000000D+00 E=-3.605935D-01
MO Center= 6.4D-01, -5.0D-02, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.263844 9 C s 153 0.206254 7 C pz
180 0.188436 8 C px 124 -0.180325 6 C pz
290 0.170752 14 O py 319 -0.168513 15 O py
377 0.164481 17 O py 406 -0.164774 18 O py
323 -0.156696 15 O py 294 0.154782 14 O py
Vector 51 Occ=2.000000D+00 E=-3.569681D-01
MO Center= 5.0D-01, -5.6D-02, -8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.207418 8 C px 124 0.181333 6 C pz
319 -0.165241 15 O py 406 0.164499 18 O py
323 -0.153959 15 O py 290 0.152862 14 O py
410 0.153289 18 O py 377 -0.147179 17 O py
291 -0.139767 14 O pz 294 0.140170 14 O py
Vector 52 Occ=2.000000D+00 E=-3.554743D-01
MO Center= -1.4D+00, 4.7D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.285071 20 O py 493 -0.285323 21 O py
468 0.256254 20 O py 497 -0.256478 21 O py
460 0.195777 20 O py 489 -0.195958 21 O py
296 -0.086529 14 O s 383 0.086593 17 O s
452 0.081386 19 N dxy 320 -0.079232 15 O pz
Vector 53 Occ=2.000000D+00 E=-3.528305D-01
MO Center= -6.1D-01, 2.5D-01, 9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 -0.183751 17 O pz 289 0.180910 14 O px
494 -0.176234 21 O pz 293 0.169069 14 O px
382 -0.169574 17 O pz 498 -0.164932 21 O pz
465 -0.150400 20 O pz 208 0.131090 9 C s
469 -0.130068 20 O pz 374 -0.128143 17 O pz
Vector 54 Occ=2.000000D+00 E=-3.505322D-01
MO Center= 7.1D-01, -2.2D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.211386 15 O px 322 0.196402 15 O px
405 0.174947 18 O px 409 0.163490 18 O px
289 0.155316 14 O px 314 0.149054 15 O px
407 0.147868 18 O pz 293 0.136425 14 O px
411 0.136769 18 O pz 378 0.134462 17 O pz
Vector 55 Occ=2.000000D+00 E=-3.476334D-01
MO Center= 4.3D-02, -2.0D-01, -8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223740 9 C s 318 0.162271 15 O px
405 -0.155392 18 O px 322 0.154526 15 O px
409 -0.141349 18 O px 47 -0.128375 3 C py
494 -0.119481 21 O pz 56 0.113047 3 C pz
498 -0.113116 21 O pz 314 0.112089 15 O px
Vector 56 Occ=2.000000D+00 E=-3.385878D-01
MO Center= -1.7D+00, 3.2D-02, 2.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.315728 21 O pz 463 0.299783 20 O px
498 0.291071 21 O pz 467 0.266561 20 O px
490 0.219025 21 O pz 459 0.209797 20 O px
470 0.166595 20 O s 499 -0.166462 21 O s
442 -0.163074 19 N px 469 -0.115565 20 O pz
Vector 57 Occ=2.000000D+00 E=-3.270926D-01
MO Center= 2.8D-01, -8.6D-02, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -0.196224 7 C py 47 0.186682 3 C py
148 -0.158087 7 C py 51 0.155091 3 C py
140 -0.128439 7 C py 322 0.127424 15 O px
318 0.126415 15 O px 173 -0.124544 8 C py
115 -0.123634 6 C py 43 0.120161 3 C py
Vector 58 Occ=2.000000D+00 E=-3.224829D-01
MO Center= 2.7D-01, 8.3D-02, -4.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.164385 17 O pz 289 0.160739 14 O px
293 0.160057 14 O px 382 0.156923 17 O pz
115 -0.148894 6 C py 18 0.147234 2 C py
76 -0.147911 4 C py 173 0.146692 8 C py
151 0.133275 7 C px 22 0.122271 2 C py
Vector 59 Occ=0.000000D+00 E=-1.412648D-01
MO Center= -6.0D-01, 8.6D-03, 9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.289496 9 C s 439 0.242022 19 N py
148 0.231608 7 C py 435 0.216827 19 N py
144 0.198651 7 C py 468 -0.193799 20 O py
497 -0.193899 21 O py 464 -0.176253 20 O py
493 -0.176314 21 O py 51 0.161596 3 C py
Vector 60 Occ=0.000000D+00 E=-1.356360D-01
MO Center= 3.2D-01, -2.6D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.202670 4 C py 22 0.200453 2 C py
265 -0.169267 13 N py 18 0.163445 2 C py
76 -0.163185 4 C py 352 0.163777 16 N py
261 -0.145196 13 N py 348 0.140775 16 N py
266 0.139379 13 N pz 323 0.132953 15 O py
Vector 61 Occ=0.000000D+00 E=-1.228758D-01
MO Center= 7.0D-02, -2.1D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.634865 9 C s 150 -0.315831 7 C s
53 -0.290595 3 C s 153 0.289469 7 C pz
439 -0.197764 19 N py 265 -0.192882 13 N py
352 -0.188396 16 N py 151 -0.177167 7 C px
435 -0.172485 19 N py 261 -0.164019 13 N py
Vector 62 Occ=0.000000D+00 E=-6.332840D-02
MO Center= 2.1D-01, 4.2D-03, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.306222 8 C py 119 0.301926 6 C py
123 0.288978 6 C py 181 -0.285028 8 C py
84 -0.257654 4 C py 26 0.253129 2 C py
22 0.243844 2 C py 80 -0.240645 4 C py
115 0.212246 6 C py 173 -0.212575 8 C py
Vector 63 Occ=0.000000D+00 E=-4.986348D-02
MO Center= -3.7D-01, -2.4D-02, 6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.497724 7 C py 208 -0.385001 9 C s
123 -0.345450 6 C py 181 -0.347006 8 C py
51 0.327267 3 C py 148 0.301627 7 C py
439 -0.300141 19 N py 227 0.273330 10 H s
55 0.261489 3 C py 435 -0.246224 19 N py
Vector 64 Occ=0.000000D+00 E=-2.271802D-02
MO Center= 6.1D-01, 2.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.215111 9 C s 53 -2.111861 3 C s
441 2.064350 19 N s 150 -1.921978 7 C s
27 1.515025 2 C pz 267 1.345153 13 N s
354 1.346109 16 N s 153 1.309653 7 C pz
83 -1.302148 4 C px 4 -1.188823 1 H s
Vector 65 Occ=0.000000D+00 E=-4.097498D-03
MO Center= 1.1D-01, 4.3D-02, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.075912 9 C s 150 -2.994771 7 C s
53 -2.480361 3 C s 4 2.044644 1 H s
101 2.046238 5 H s 56 2.022710 3 C pz
83 1.711213 4 C px 27 -1.514862 2 C pz
441 -1.519017 19 N s 54 -1.245824 3 C px
Vector 66 Occ=0.000000D+00 E= 7.096041D-03
MO Center= -1.9D-01, 1.1D-01, 3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.318566 1 H s 101 -3.317905 5 H s
83 -3.132948 4 C px 180 2.547243 8 C px
25 -2.426822 2 C px 27 -2.294162 2 C pz
124 1.908324 6 C pz 122 1.893732 6 C px
151 -1.766092 7 C px 85 -1.144605 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.167313D-02
MO Center= 3.6D-01, 8.0D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.677131 9 C s 267 -2.833212 13 N s
354 -2.833329 16 N s 441 -2.843244 19 N s
121 1.957847 6 C s 179 1.957266 8 C s
237 -1.648005 11 H s 247 -1.647324 12 H s
56 1.367072 3 C pz 122 -1.190148 6 C px
Vector 68 Occ=0.000000D+00 E= 1.938903D-02
MO Center= 1.2D+00, -5.6D-01, -1.9D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.644421 9 C s 227 -3.897377 10 H s
150 -3.631915 7 C s 53 -3.129901 3 C s
211 2.009692 9 C pz 210 -1.852675 9 C py
237 1.720649 11 H s 247 1.718978 12 H s
153 1.567788 7 C pz 182 1.512966 8 C pz
Vector 69 Occ=0.000000D+00 E= 3.097594D-02
MO Center= 1.0D+00, 9.1D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.840446 11 H s 247 -3.839291 12 H s
4 2.780728 1 H s 101 -2.779094 5 H s
83 -2.144818 4 C px 209 2.022191 9 C px
27 -1.797191 2 C pz 211 1.252287 9 C pz
25 -1.244999 2 C px 151 -1.063916 7 C px
Vector 70 Occ=0.000000D+00 E= 3.477469D-02
MO Center= 1.8D-01, 1.7D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.073118 9 C s 150 -4.282363 7 C s
56 -4.089652 3 C pz 53 -3.982348 3 C s
153 3.477163 7 C pz 180 3.457083 8 C px
441 3.454436 19 N s 124 -3.046593 6 C pz
85 2.661471 4 C pz 54 2.546542 3 C px
Vector 71 Occ=0.000000D+00 E= 3.987621D-02
MO Center= 2.6D-02, -3.5D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.433953 9 C s 150 -4.006553 7 C s
53 -3.753456 3 C s 153 3.739861 7 C pz
151 -2.304570 7 C px 227 2.247469 10 H s
85 1.805403 4 C pz 211 1.629190 9 C pz
25 -1.427537 2 C px 441 1.279512 19 N s
Vector 72 Occ=0.000000D+00 E= 5.906153D-02
MO Center= -2.8D-01, -3.0D-02, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.437792 9 C s 153 4.811521 7 C pz
150 -3.963143 7 C s 53 -3.547578 3 C s
101 -3.173378 5 H s 4 -3.139090 1 H s
56 3.103281 3 C pz 211 3.076701 9 C pz
151 -2.968164 7 C px 441 -2.012313 19 N s
Vector 73 Occ=0.000000D+00 E= 5.937229D-02
MO Center= -3.3D-02, -1.1D+00, -2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.647529 8 C px 124 5.739235 6 C pz
122 5.706656 6 C px 267 -5.630694 13 N s
354 5.633713 16 N s 151 -3.099576 7 C px
237 2.872050 11 H s 247 -2.863802 12 H s
182 2.562828 8 C pz 4 -2.122384 1 H s
Vector 74 Occ=0.000000D+00 E= 7.145616D-02
MO Center= 2.5D-01, 3.5D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.092862 9 C s 150 -11.575605 7 C s
53 -10.679845 3 C s 153 6.806973 7 C pz
441 5.309927 19 N s 211 4.817722 9 C pz
151 -4.345705 7 C px 24 -3.055643 2 C s
82 -3.056633 4 C s 209 -2.908036 9 C px
Vector 75 Occ=0.000000D+00 E= 7.566082D-02
MO Center= 4.9D-01, 1.1D+00, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 6.028925 8 C px 124 5.046668 6 C pz
267 -4.540259 13 N s 354 4.541173 16 N s
122 3.348793 6 C px 25 -2.241028 2 C px
54 2.194086 3 C px 442 -1.983961 19 N px
85 -1.922851 4 C pz 470 1.684181 20 O s
Vector 76 Occ=0.000000D+00 E= 7.864959D-02
MO Center= 6.2D-03, -5.9D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.248047 9 C s 150 -5.644019 7 C s
153 5.195847 7 C pz 53 -5.062218 3 C s
151 -3.368092 7 C px 152 -3.041845 7 C py
227 2.758727 10 H s 123 2.686735 6 C py
55 2.630607 3 C py 181 2.583477 8 C py
Vector 77 Occ=0.000000D+00 E= 8.306966D-02
MO Center= 2.4D-01, 2.3D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.250448 9 C s 150 -10.723487 7 C s
53 -8.907945 3 C s 153 7.090728 7 C pz
211 4.934887 9 C pz 151 -4.318418 7 C px
209 -3.180215 9 C px 56 3.119033 3 C pz
122 -3.039361 6 C px 182 2.916405 8 C pz
Vector 78 Occ=0.000000D+00 E= 9.041693D-02
MO Center= -1.4D-01, -3.6D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.143828 13 N s 354 -5.138739 16 N s
296 -2.655247 14 O s 383 2.642970 17 O s
180 -2.353924 8 C px 124 -2.063360 6 C pz
54 -2.020387 3 C px 25 1.909380 2 C px
237 1.705911 11 H s 247 -1.694945 12 H s
Vector 79 Occ=0.000000D+00 E= 9.160349D-02
MO Center= -9.4D-02, -1.8D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.515770 9 C s 441 5.403085 19 N s
153 3.945491 7 C pz 4 -3.374874 1 H s
27 3.351503 2 C pz 101 -3.348809 5 H s
227 -3.048062 10 H s 83 -3.004139 4 C px
53 -2.805668 3 C s 121 2.554618 6 C s
Vector 80 Occ=0.000000D+00 E= 9.547848D-02
MO Center= 3.3D-01, -3.6D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.954093 4 C px 4 -3.993942 1 H s
101 4.011719 5 H s 27 3.811911 2 C pz
25 3.241917 2 C px 209 -2.231975 9 C px
151 2.092304 7 C px 26 -1.374622 2 C py
122 -1.371109 6 C px 211 -1.373576 9 C pz
Vector 81 Occ=0.000000D+00 E= 9.736934D-02
MO Center= 2.4D-01, 4.9D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.017203 9 C s 153 3.062156 7 C pz
325 -2.772644 15 O s 412 -2.779046 18 O s
123 2.690306 6 C py 181 2.614712 8 C py
237 -2.108993 11 H s 247 -2.088005 12 H s
121 1.955130 6 C s 179 1.954871 8 C s
Vector 82 Occ=0.000000D+00 E= 1.027156D-01
MO Center= 8.7D-02, 4.8D-01, -9.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.084900 1 H s 101 -5.079374 5 H s
267 4.612682 13 N s 354 -4.634727 16 N s
83 -4.508445 4 C px 27 -4.406223 2 C pz
180 -4.005688 8 C px 237 -3.688710 11 H s
247 3.698807 12 H s 124 -3.184979 6 C pz
Vector 83 Occ=0.000000D+00 E= 1.114326D-01
MO Center= 6.6D-01, -1.9D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.287163 9 C s 150 -10.702129 7 C s
53 -10.060607 3 C s 153 7.353819 7 C pz
267 5.563514 13 N s 354 5.555985 16 N s
151 -4.515529 7 C px 85 3.877070 4 C pz
27 3.838159 2 C pz 227 -3.844077 10 H s
Vector 84 Occ=0.000000D+00 E= 1.151048D-01
MO Center= 9.9D-02, 9.2D-02, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.430770 9 C s 153 11.423686 7 C pz
150 -10.731951 7 C s 53 -10.126362 3 C s
151 -7.068241 7 C px 27 6.379920 2 C pz
211 5.582574 9 C pz 83 -4.775793 4 C px
85 4.787399 4 C pz 209 -3.527441 9 C px
Vector 85 Occ=0.000000D+00 E= 1.166334D-01
MO Center= 6.1D-01, 4.8D-01, -9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.273362 9 C s 150 -6.122741 7 C s
53 -5.728725 3 C s 441 -3.856739 19 N s
56 3.154174 3 C pz 325 -3.046616 15 O s
412 -3.048244 18 O s 237 -2.999455 11 H s
247 -2.995936 12 H s 55 2.922768 3 C py
Vector 86 Occ=0.000000D+00 E= 1.287933D-01
MO Center= -7.0D-02, 6.3D-03, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.010312 8 C px 124 6.176149 6 C pz
25 -4.644969 2 C px 85 -3.932860 4 C pz
54 3.444210 3 C px 122 3.142730 6 C px
325 -2.517537 15 O s 412 2.518934 18 O s
83 -2.467637 4 C px 237 2.275033 11 H s
Vector 87 Occ=0.000000D+00 E= 1.314958D-01
MO Center= -1.5D-01, -1.9D-02, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.990798 9 C s 150 -7.004821 7 C s
53 -5.876337 3 C s 4 5.173527 1 H s
101 5.142661 5 H s 83 4.190934 4 C px
296 4.109069 14 O s 383 4.097116 17 O s
267 -3.750658 13 N s 227 -3.730424 10 H s
Vector 88 Occ=0.000000D+00 E= 1.347822D-01
MO Center= 7.6D-01, 6.2D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.559012 4 C px 237 -6.075036 11 H s
247 5.983973 12 H s 101 5.780793 5 H s
4 -5.726548 1 H s 27 5.583632 2 C pz
209 -5.259841 9 C px 151 5.233085 7 C px
122 -4.377300 6 C px 153 3.482418 7 C pz
Vector 89 Occ=0.000000D+00 E= 1.350354D-01
MO Center= -4.1D-01, 6.7D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.446543 9 C s 441 -16.075462 19 N s
56 10.884987 3 C pz 150 -10.738047 7 C s
53 -9.487134 3 C s 153 7.460635 7 C pz
54 -6.742596 3 C px 182 6.321269 8 C pz
211 5.778950 9 C pz 122 -5.277613 6 C px
Vector 90 Occ=0.000000D+00 E= 1.404325D-01
MO Center= 1.0D+00, -3.4D-01, -1.6D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.306116 9 C s 56 8.190627 3 C pz
124 8.028414 6 C pz 441 -7.815346 19 N s
227 -7.007940 10 H s 180 -6.526128 8 C px
210 -6.461145 9 C py 247 5.317219 12 H s
237 5.280860 11 H s 54 -4.929881 3 C px
Vector 91 Occ=0.000000D+00 E= 1.448785D-01
MO Center= -3.0D-01, 5.0D-03, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.961929 8 C px 267 -7.704287 13 N s
354 7.733549 16 N s 25 -7.410384 2 C px
122 6.953279 6 C px 124 6.419178 6 C pz
83 -6.238427 4 C px 442 -5.698536 19 N px
151 -5.602958 7 C px 54 5.286365 3 C px
Vector 92 Occ=0.000000D+00 E= 1.510161D-01
MO Center= 1.7D-01, -2.9D-02, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.045075 8 C px 25 -5.562258 2 C px
124 5.537462 6 C pz 122 5.196946 6 C px
83 -4.556055 4 C px 442 -4.260492 19 N px
85 -4.110527 4 C pz 54 4.051171 3 C px
267 -3.953791 13 N s 354 3.934320 16 N s
Vector 93 Occ=0.000000D+00 E= 1.534638D-01
MO Center= 5.0D-01, -2.2D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.328440 9 C s 325 -4.433788 15 O s
412 -4.452803 18 O s 55 -3.090434 3 C py
152 -2.973617 7 C py 441 2.909185 19 N s
356 -2.795719 16 N py 269 -2.768163 13 N py
354 2.614253 16 N s 267 2.561298 13 N s
Vector 94 Occ=0.000000D+00 E= 1.581644D-01
MO Center= -2.8D-01, 4.2D-02, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.039816 9 C s 153 13.873474 7 C pz
150 -12.706064 7 C s 53 -12.534620 3 C s
441 9.659617 19 N s 151 -8.662845 7 C px
85 7.698908 4 C pz 56 -6.943090 3 C pz
25 -5.915092 2 C px 27 5.482338 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.618244D-01
MO Center= 2.3D-01, 1.8D-01, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.259359 15 O s 412 -7.256707 18 O s
296 -6.281966 14 O s 383 6.264441 17 O s
356 -5.833950 16 N py 269 5.674620 13 N py
270 5.469909 13 N pz 181 -5.122572 8 C py
123 5.017095 6 C py 355 4.094151 16 N px
Vector 96 Occ=0.000000D+00 E= 1.654555D-01
MO Center= 4.4D-01, -2.3D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.248332 13 N s 354 -10.286698 16 N s
124 -7.573837 6 C pz 180 -7.423100 8 C px
325 -4.142693 15 O s 412 4.142475 18 O s
357 3.076767 16 N pz 237 2.820431 11 H s
209 2.804673 9 C px 247 -2.800528 12 H s
Vector 97 Occ=0.000000D+00 E= 1.664945D-01
MO Center= 6.6D-01, 2.8D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 47.599445 9 C s 153 22.545578 7 C pz
150 -21.693506 7 C s 53 -20.394161 3 C s
267 -16.824760 13 N s 354 -16.795493 16 N s
151 -14.001116 7 C px 180 12.494792 8 C px
85 11.078521 4 C pz 121 10.764982 6 C s
Vector 98 Occ=0.000000D+00 E= 1.729981D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 13.684933 7 C py 441 -9.583811 19 N s
123 -9.279279 6 C py 181 -9.243586 8 C py
55 -5.807739 3 C py 26 5.572958 2 C py
84 5.577590 4 C py 210 -5.227219 9 C py
56 4.752479 3 C pz 208 -3.742546 9 C s
Vector 99 Occ=0.000000D+00 E= 1.770668D-01
MO Center= 1.6D-01, -1.3D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.976337 9 C s 150 -21.727740 7 C s
441 17.032977 19 N s 53 -16.738132 3 C s
211 9.956008 9 C pz 153 9.655545 7 C pz
354 6.928089 16 N s 124 6.667883 6 C pz
267 6.580049 13 N s 182 6.429549 8 C pz
Vector 100 Occ=0.000000D+00 E= 1.777134D-01
MO Center= 5.6D-02, -2.7D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -12.241133 13 N s 354 12.085434 16 N s
180 11.230566 8 C px 124 9.817965 6 C pz
442 -5.602569 19 N px 122 5.352016 6 C px
470 5.049743 20 O s 499 -4.950562 21 O s
85 -4.559156 4 C pz 25 -4.178934 2 C px
Vector 101 Occ=0.000000D+00 E= 1.863509D-01
MO Center= 6.6D-02, 1.4D-01, -9.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -14.715280 13 N s 354 14.685667 16 N s
180 13.984711 8 C px 122 11.691532 6 C px
124 9.518538 6 C pz 151 -9.300382 7 C px
182 6.344817 8 C pz 442 5.861947 19 N px
153 -5.708410 7 C pz 470 -5.409733 20 O s
Vector 102 Occ=0.000000D+00 E= 1.891884D-01
MO Center= -1.9D-01, -1.8D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.613162 9 C s 150 -18.387738 7 C s
53 -17.498983 3 C s 153 15.940013 7 C pz
441 -12.994353 19 N s 56 10.746921 3 C pz
151 -10.207169 7 C px 211 8.059699 9 C pz
152 -6.787922 7 C py 54 -6.567003 3 C px
Vector 103 Occ=0.000000D+00 E= 1.979247D-01
MO Center= -5.5D-01, 3.0D-02, 9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.277821 9 C s 153 10.724579 7 C pz
441 -10.427216 19 N s 56 9.353207 3 C pz
53 -7.185914 3 C s 151 -6.551745 7 C px
267 6.298790 13 N s 354 6.215648 16 N s
54 -5.773289 3 C px 150 -5.637724 7 C s
Vector 104 Occ=0.000000D+00 E= 2.036454D-01
MO Center= 2.1D-02, -2.4D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 9.555857 7 C py 354 -8.394917 16 N s
267 -8.313881 13 N s 208 8.015775 9 C s
181 -7.934889 8 C py 123 -7.448360 6 C py
441 7.201501 19 N s 56 -7.155866 3 C pz
180 5.841798 8 C px 124 -5.486908 6 C pz
Vector 105 Occ=0.000000D+00 E= 2.138348D-01
MO Center= -2.3D-01, -1.3D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.099886 9 C s 441 -12.434344 19 N s
267 10.427182 13 N s 56 10.030850 3 C pz
354 9.965554 16 N s 150 -9.698813 7 C s
124 9.452752 6 C pz 53 -9.376449 3 C s
180 -8.310749 8 C px 153 7.819205 7 C pz
Vector 106 Occ=0.000000D+00 E= 2.148778D-01
MO Center= 1.9D-01, 6.4D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 16.150923 8 C px 124 14.125615 6 C pz
354 9.682237 16 N s 267 -9.159276 13 N s
122 8.946230 6 C px 85 -8.809501 4 C pz
25 -8.324651 2 C px 151 -6.840673 7 C px
442 -6.060488 19 N px 54 5.955088 3 C px
Vector 107 Occ=0.000000D+00 E= 2.178917D-01
MO Center= 2.2D-01, -6.2D-04, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.447913 8 C px 124 11.228192 6 C pz
122 9.796138 6 C px 151 -9.548997 7 C px
153 -5.952835 7 C pz 27 5.303345 2 C pz
85 -5.235505 4 C pz 355 -5.228322 16 N px
4 -4.284615 1 H s 101 4.294163 5 H s
Vector 108 Occ=0.000000D+00 E= 2.238907D-01
MO Center= 3.2D-01, 1.7D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 58.830522 9 C s 150 -28.170200 7 C s
53 -26.959989 3 C s 153 25.875711 7 C pz
151 -15.638912 7 C px 211 12.823544 9 C pz
56 9.936762 3 C pz 209 -8.192859 9 C px
152 7.835077 7 C py 441 -7.471561 19 N s
Vector 109 Occ=0.000000D+00 E= 2.373551D-01
MO Center= 1.7D-01, 1.2D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.555952 6 C px 354 7.818285 16 N s
267 -7.501186 13 N s 151 -7.355805 7 C px
182 6.617803 8 C pz 180 5.559273 8 C px
270 -5.019345 13 N pz 153 -4.694703 7 C pz
355 -4.277225 16 N px 383 -4.232167 17 O s
Vector 110 Occ=0.000000D+00 E= 2.389343D-01
MO Center= -4.5D-01, -2.0D-02, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.966915 13 N s 354 5.491968 16 N s
441 5.290447 19 N s 83 -4.770910 4 C px
180 -4.090769 8 C px 27 3.927055 2 C pz
25 3.085096 2 C px 124 3.086632 6 C pz
56 -2.580603 3 C pz 325 -2.513238 15 O s
Vector 111 Occ=0.000000D+00 E= 2.426667D-01
MO Center= -1.3D-01, 6.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.443193 9 C s 53 -10.008132 3 C s
150 -9.247766 7 C s 153 8.366297 7 C pz
151 -5.496042 7 C px 211 5.243873 9 C pz
124 4.681474 6 C pz 152 -4.202007 7 C py
56 4.053733 3 C pz 441 3.802930 19 N s
Vector 112 Occ=0.000000D+00 E= 2.451241D-01
MO Center= -1.4D-01, -1.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.852070 13 N s 354 -5.764907 16 N s
151 -4.761465 7 C px 412 3.457380 18 O s
325 -3.392369 15 O s 83 -3.342768 4 C px
356 3.067835 16 N py 4 3.023091 1 H s
123 -2.957391 6 C py 470 2.953330 20 O s
Vector 113 Occ=0.000000D+00 E= 2.484825D-01
MO Center= 3.3D-02, 8.2D-02, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 50.189470 9 C s 150 -28.216474 7 C s
53 -25.449584 3 C s 153 22.667378 7 C pz
151 -14.177152 7 C px 211 9.378465 9 C pz
85 9.218215 4 C pz 25 -8.847812 2 C px
24 -8.197533 2 C s 82 -8.195582 4 C s
Vector 114 Occ=0.000000D+00 E= 2.564127D-01
MO Center= -1.1D-01, -2.0D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.489616 19 N px 470 -4.366941 20 O s
499 4.384509 21 O s 25 4.242215 2 C px
85 3.817419 4 C pz 444 3.418703 19 N pz
54 -3.223448 3 C px 269 2.336256 13 N py
356 -2.232010 16 N py 56 -2.010516 3 C pz
Vector 115 Occ=0.000000D+00 E= 2.618711D-01
MO Center= 9.1D-02, -1.6D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 43.393231 9 C s 150 -22.019718 7 C s
53 -19.784400 3 C s 153 13.593627 7 C pz
56 10.540084 3 C pz 182 9.234502 8 C pz
151 -8.648036 7 C px 124 8.067787 6 C pz
211 7.819188 9 C pz 54 -6.470915 3 C px
Vector 116 Occ=0.000000D+00 E= 2.714074D-01
MO Center= -4.1D-01, -4.3D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -7.094973 16 N s 267 7.052039 13 N s
442 -6.740604 19 N px 85 -4.362842 4 C pz
470 4.276137 20 O s 499 -4.274191 21 O s
444 -4.154813 19 N pz 27 3.965569 2 C pz
25 -2.957452 2 C px 357 -2.926114 16 N pz
Vector 117 Occ=0.000000D+00 E= 2.738422D-01
MO Center= -8.9D-02, -4.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.920814 13 N s 354 6.910371 16 N s
150 -4.222439 7 C s 325 -3.738439 15 O s
412 -3.733757 18 O s 356 -3.555423 16 N py
355 3.513364 16 N px 270 -3.325827 13 N pz
269 -3.307823 13 N py 117 -3.224385 6 C s
Vector 118 Occ=0.000000D+00 E= 2.829385D-01
MO Center= -4.7D-01, 6.3D-03, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 12.577496 7 C px 180 -10.485689 8 C px
25 9.593012 2 C px 83 9.360376 4 C px
122 -8.801982 6 C px 153 7.947711 7 C pz
124 -7.564469 6 C pz 85 6.232684 4 C pz
267 -5.901757 13 N s 354 5.844630 16 N s
Vector 119 Occ=0.000000D+00 E= 2.866842D-01
MO Center= 3.3D-02, -4.9D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.330161 2 C px 83 10.223369 4 C px
442 9.657335 19 N px 54 -8.135197 3 C px
499 7.505960 21 O s 470 -6.654098 20 O s
208 -6.617050 9 C s 444 6.388373 19 N pz
151 5.809360 7 C px 101 5.576756 5 H s
Vector 120 Occ=0.000000D+00 E= 2.867846D-01
MO Center= -1.7D-01, 2.6D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.613362 9 C s 153 16.674087 7 C pz
85 11.701184 4 C pz 27 10.796143 2 C pz
53 -10.581088 3 C s 151 -9.124172 7 C px
150 -8.754209 7 C s 124 -8.252120 6 C pz
121 6.534638 6 C s 179 6.419030 8 C s
Vector 121 Occ=0.000000D+00 E= 2.917018D-01
MO Center= 1.3D-01, -1.4D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 8.042160 2 C px 54 -7.017366 3 C px
85 6.843662 4 C pz 442 6.788082 19 N px
355 -6.089204 16 N px 151 -5.609613 7 C px
270 -5.177379 13 N pz 209 5.133797 9 C px
56 -4.340893 3 C pz 444 4.190323 19 N pz
Vector 122 Occ=0.000000D+00 E= 2.967786D-01
MO Center= 2.0D-01, -2.3D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 5.731795 7 C pz 443 4.040109 19 N py
151 -3.814474 7 C px 150 -3.368224 7 C s
123 3.252085 6 C py 325 -3.232429 15 O s
181 3.198397 8 C py 412 -3.171833 18 O s
146 3.106559 7 C s 208 -3.076043 9 C s
Vector 123 Occ=0.000000D+00 E= 3.042850D-01
MO Center= 1.9D-02, 1.0D-01, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.711773 9 C s 55 -4.722808 3 C py
146 -4.193802 7 C s 443 4.097810 19 N py
354 -3.997995 16 N s 267 -3.970085 13 N s
441 3.685912 19 N s 53 -3.546098 3 C s
153 2.606912 7 C pz 152 2.504053 7 C py
Vector 124 Occ=0.000000D+00 E= 3.074234D-01
MO Center= 1.8D-01, 4.1D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.264818 4 C px 27 5.974707 2 C pz
296 -5.927507 14 O s 383 5.919560 17 O s
123 5.538581 6 C py 181 -5.385695 8 C py
356 -5.300039 16 N py 269 5.132339 13 N py
267 4.771935 13 N s 25 4.742578 2 C px
Vector 125 Occ=0.000000D+00 E= 3.111679D-01
MO Center= 2.4D-01, 1.7D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.782062 9 C s 153 10.601132 7 C pz
53 -10.232861 3 C s 150 -8.818614 7 C s
267 -7.313442 13 N s 354 -7.323238 16 N s
151 -6.650074 7 C px 85 6.587466 4 C pz
121 5.752214 6 C s 179 5.745219 8 C s
Vector 126 Occ=0.000000D+00 E= 3.177028D-01
MO Center= 2.0D-01, 4.6D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 13.330372 8 C px 124 10.049867 6 C pz
122 9.818984 6 C px 151 -7.266995 7 C px
25 -6.071498 2 C px 83 -5.044965 4 C px
54 4.484767 3 C px 153 -4.482547 7 C pz
85 -4.456951 4 C pz 442 -4.452332 19 N px
Vector 127 Occ=0.000000D+00 E= 3.224227D-01
MO Center= -5.2D-01, -3.4D-01, 8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 15.814770 7 C pz 208 13.417410 9 C s
151 -10.053490 7 C px 53 -8.781116 3 C s
56 7.613548 3 C pz 55 7.446967 3 C py
150 -6.324983 7 C s 441 5.228817 19 N s
121 5.144674 6 C s 179 5.156585 8 C s
Vector 128 Occ=0.000000D+00 E= 3.246331D-01
MO Center= 1.0D-01, -2.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.013580 2 C pz 83 6.653528 4 C px
122 -6.242102 6 C px 182 -6.042979 8 C pz
151 5.170110 7 C px 209 -4.769090 9 C px
354 -4.393902 16 N s 267 4.217425 13 N s
356 4.086848 16 N py 269 -3.992252 13 N py
Vector 129 Occ=0.000000D+00 E= 3.276813D-01
MO Center= -2.5D-01, -6.5D-03, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 20.447871 7 C pz 151 -12.772523 7 C px
208 12.292120 9 C s 53 -10.781428 3 C s
85 10.431374 4 C pz 27 9.951972 2 C pz
150 -8.338455 7 C s 124 -8.223080 6 C pz
56 -6.994794 3 C pz 25 -6.639561 2 C px
Vector 130 Occ=0.000000D+00 E= 3.294535D-01
MO Center= 3.4D-01, -3.3D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.757875 9 C s 53 -13.324793 3 C s
150 -12.504291 7 C s 124 11.319819 6 C pz
153 10.606177 7 C pz 180 -9.412600 8 C px
56 8.422782 3 C pz 357 -7.024567 16 N pz
182 6.516871 8 C pz 151 -6.371742 7 C px
Vector 131 Occ=0.000000D+00 E= 3.358372D-01
MO Center= 9.2D-02, -9.3D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.839816 8 C px 124 12.931927 6 C pz
122 7.116428 6 C px 267 -6.743396 13 N s
354 6.708708 16 N s 85 -6.227686 4 C pz
27 5.373090 2 C pz 442 -4.399076 19 N px
25 -4.377114 2 C px 54 4.383554 3 C px
Vector 132 Occ=0.000000D+00 E= 3.426762D-01
MO Center= 7.9D-01, -4.4D-01, -1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 12.750877 7 C pz 210 8.721101 9 C py
151 -8.212896 7 C px 267 -7.458408 13 N s
354 -7.483177 16 N s 227 7.215015 10 H s
152 -6.399663 7 C py 226 6.060482 10 H s
296 5.100270 14 O s 383 5.113018 17 O s
Vector 133 Occ=0.000000D+00 E= 3.463307D-01
MO Center= 5.6D-02, 1.8D-01, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 12.179459 6 C pz 180 12.007095 8 C px
85 -10.956091 4 C pz 25 -9.913633 2 C px
442 -9.417479 19 N px 54 7.508294 3 C px
325 6.449187 15 O s 412 -6.481211 18 O s
470 6.449201 20 O s 499 -6.430494 21 O s
Vector 134 Occ=0.000000D+00 E= 3.509925D-01
MO Center= 8.5D-02, 2.9D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.204938 9 C s 153 22.861639 7 C pz
85 20.647236 4 C pz 150 -20.207006 7 C s
53 -18.304857 3 C s 25 -17.042514 2 C px
180 15.672692 8 C px 124 -15.307966 6 C pz
151 -14.533814 7 C px 27 12.286040 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.635320D-01
MO Center= 5.1D-01, 2.0D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.210437 9 C s 325 -7.577732 15 O s
412 -7.566361 18 O s 55 -7.145721 3 C py
267 7.052187 13 N s 354 7.056716 16 N s
153 6.184487 7 C pz 146 5.635914 7 C s
180 4.593817 8 C px 124 -4.561401 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.676071D-01
MO Center= 1.2D-01, -6.0D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.840782 7 C px 122 -10.055234 6 C px
267 -9.144064 13 N s 354 9.107240 16 N s
182 -8.717546 8 C pz 153 8.566305 7 C pz
442 8.593287 19 N px 270 8.352040 13 N pz
355 7.275718 16 N px 54 -6.377422 3 C px
Vector 137 Occ=0.000000D+00 E= 3.805120D-01
MO Center= 2.8D-02, 6.6D-02, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.492949 2 C pz 83 6.597833 4 C px
151 4.779605 7 C px 442 -4.662187 19 N px
267 -4.295248 13 N s 354 4.260102 16 N s
182 -4.135958 8 C pz 247 -4.107557 12 H s
237 4.007588 11 H s 4 -3.809917 1 H s
Vector 138 Occ=0.000000D+00 E= 3.828128D-01
MO Center= 1.0D-02, 1.2D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.841826 9 C s 182 11.907628 8 C pz
56 10.695807 3 C pz 124 10.713078 6 C pz
85 -9.822092 4 C pz 27 -9.146123 2 C pz
441 -8.293664 19 N s 153 -8.091267 7 C pz
122 -8.028703 6 C px 54 -6.663810 3 C px
Vector 139 Occ=0.000000D+00 E= 3.908618D-01
MO Center= -8.5D-01, 5.2D-02, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.548108 9 C s 441 -23.031649 19 N s
153 19.670690 7 C pz 53 -14.473138 3 C s
151 -11.976953 7 C px 150 -11.792924 7 C s
470 9.982200 20 O s 499 9.965426 21 O s
56 8.763467 3 C pz 444 -7.143418 19 N pz
Vector 140 Occ=0.000000D+00 E= 3.957470D-01
MO Center= 6.0D-01, -1.9D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 23.335132 13 N s 354 -23.435282 16 N s
180 -13.929200 8 C px 122 -13.493254 6 C px
296 -12.202072 14 O s 383 12.262468 17 O s
151 11.175923 7 C px 325 -9.383552 15 O s
412 9.360972 18 O s 124 -8.873036 6 C pz
Vector 141 Occ=0.000000D+00 E= 4.041361D-01
MO Center= -5.4D-01, -2.7D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.398414 9 C s 153 18.382762 7 C pz
441 -16.232931 19 N s 53 -12.123494 3 C s
56 11.905877 3 C pz 151 -11.569808 7 C px
267 -11.386828 13 N s 354 -11.291464 16 N s
121 8.515558 6 C s 179 8.508676 8 C s
Vector 142 Occ=0.000000D+00 E= 4.139881D-01
MO Center= 2.2D-01, 1.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 21.919690 13 N s 354 21.839813 16 N s
124 14.636535 6 C pz 180 -13.445279 8 C px
441 -11.049023 19 N s 325 -10.849431 15 O s
412 -10.785182 18 O s 153 -8.111780 7 C pz
357 -6.876362 16 N pz 56 6.521814 3 C pz
Vector 143 Occ=0.000000D+00 E= 4.205781D-01
MO Center= 8.8D-01, 5.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.210130 14 O s 383 8.212770 17 O s
441 8.217454 19 N s 325 -7.991833 15 O s
412 -7.989528 18 O s 146 -6.176846 7 C s
180 -5.434699 8 C px 270 -5.140027 13 N pz
356 -5.061213 16 N py 269 -4.853881 13 N py
Vector 144 Occ=0.000000D+00 E= 4.342739D-01
MO Center= -2.0D-01, 8.6D-02, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 15.491222 16 N s 180 15.255808 8 C px
267 -14.616178 13 N s 124 13.861890 6 C pz
122 7.845442 6 C px 78 -7.250232 4 C s
20 7.166280 2 C s 412 -6.312311 18 O s
325 6.084808 15 O s 151 -5.670988 7 C px
Vector 145 Occ=0.000000D+00 E= 4.368896D-01
MO Center= 2.7D-01, -9.8D-02, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 18.330607 13 N s 354 17.624734 16 N s
56 13.228260 3 C pz 180 -11.438398 8 C px
296 -9.724043 14 O s 383 -9.482441 17 O s
124 9.008001 6 C pz 25 8.571820 2 C px
54 -8.314709 3 C px 146 -8.344540 7 C s
Vector 146 Occ=0.000000D+00 E= 4.493468D-01
MO Center= -4.4D-01, -4.8D-03, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 49.156683 9 C s 53 -23.755691 3 C s
150 -23.616112 7 C s 153 22.665051 7 C pz
56 17.165315 3 C pz 441 -15.745523 19 N s
151 -12.172635 7 C px 54 -10.217931 3 C px
78 10.263272 4 C s 117 -9.503008 6 C s
Vector 147 Occ=0.000000D+00 E= 4.495207D-01
MO Center= 5.5D-01, -3.2D-02, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 11.476801 13 N pz 296 -11.376692 14 O s
151 11.063882 7 C px 383 10.303605 17 O s
180 -9.485591 8 C px 355 9.482997 16 N px
122 -8.200053 6 C px 267 8.166996 13 N s
325 8.115130 15 O s 354 -7.780704 16 N s
Vector 148 Occ=0.000000D+00 E= 4.538739D-01
MO Center= -4.9D-02, 1.7D-01, 8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 54.944850 9 C s 150 -28.963442 7 C s
53 -24.959317 3 C s 153 23.335818 7 C pz
441 22.567764 19 N s 151 -14.823984 7 C px
211 10.230409 9 C pz 470 -7.913203 20 O s
499 -7.717274 21 O s 78 -7.439316 4 C s
Vector 149 Occ=0.000000D+00 E= 4.606393D-01
MO Center= 9.0D-03, 1.5D-01, 8.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.668941 8 C px 267 -13.503081 13 N s
354 13.540538 16 N s 124 12.937494 6 C pz
325 12.835479 15 O s 412 -12.790849 18 O s
122 7.591715 6 C px 499 7.433816 21 O s
470 -7.371685 20 O s 357 -6.762376 16 N pz
Vector 150 Occ=0.000000D+00 E= 4.759642D-01
MO Center= 1.6D-01, -1.5D-01, -2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 44.551684 9 C s 150 -23.237364 7 C s
53 -20.910829 3 C s 153 19.026082 7 C pz
151 -11.881457 7 C px 441 8.359837 19 N s
211 8.301728 9 C pz 204 5.567622 9 C s
85 5.471370 4 C pz 209 -5.139215 9 C px
Vector 151 Occ=0.000000D+00 E= 4.793501D-01
MO Center= 7.9D-01, -3.8D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 36.457025 9 C s 153 18.419468 7 C pz
53 -17.592666 3 C s 150 -16.421348 7 C s
412 12.525465 18 O s 325 12.449355 15 O s
151 -11.415244 7 C px 56 11.166675 3 C pz
441 -10.541893 19 N s 383 -9.271977 17 O s
Vector 152 Occ=0.000000D+00 E= 4.827051D-01
MO Center= -2.7D-01, 8.3D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.167859 14 O s 383 -8.200427 17 O s
356 4.725987 16 N py 81 -4.672381 4 C pz
175 -4.675622 8 C s 117 4.651745 6 C s
269 -4.570046 13 N py 470 -4.363544 20 O s
499 4.362863 21 O s 21 -4.321490 2 C px
Vector 153 Occ=0.000000D+00 E= 4.924363D-01
MO Center= -5.5D-01, -4.2D-02, 9.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.799985 9 C s 354 -4.748088 16 N s
267 -4.575791 13 N s 53 -4.240638 3 C s
150 -4.112542 7 C s 153 3.558200 7 C pz
55 -3.351874 3 C py 49 3.113533 3 C s
204 2.976251 9 C s 26 2.863337 2 C py
Vector 154 Occ=0.000000D+00 E= 4.950787D-01
MO Center= 5.6D-01, -2.1D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 12.510473 14 O s 383 -12.430623 17 O s
325 -9.853163 15 O s 412 9.862971 18 O s
117 -9.360194 6 C s 175 9.333803 8 C s
180 9.351974 8 C px 356 8.147254 16 N py
269 -7.826823 13 N py 270 -7.835975 13 N pz
Vector 155 Occ=0.000000D+00 E= 5.017525D-01
MO Center= -7.5D-01, -1.8D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -22.748836 20 O s 499 22.763574 21 O s
442 20.972288 19 N px 444 12.982069 19 N pz
25 9.566055 2 C px 85 9.348141 4 C pz
54 -6.887620 3 C px 180 -6.783573 8 C px
124 -5.942637 6 C pz 56 -4.276565 3 C pz
Vector 156 Occ=0.000000D+00 E= 5.102545D-01
MO Center= -1.1D-01, 1.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.834614 9 C s 441 -14.658799 19 N s
53 -10.914128 3 C s 56 10.579663 3 C pz
153 10.585099 7 C pz 49 10.275087 3 C s
150 -9.559908 7 C s 325 -7.118237 15 O s
412 -7.093804 18 O s 267 6.923834 13 N s
Vector 157 Occ=0.000000D+00 E= 5.136571D-01
MO Center= -7.6D-02, -1.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 20.849171 19 N px 470 -20.903039 20 O s
499 20.862557 21 O s 85 13.703667 4 C pz
25 13.371567 2 C px 444 12.908094 19 N pz
325 -10.687525 15 O s 412 10.732342 18 O s
124 -9.939702 6 C pz 180 -9.796674 8 C px
Vector 158 Occ=0.000000D+00 E= 5.256600D-01
MO Center= -1.9D-01, 3.4D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.406269 15 O s 412 -6.328837 18 O s
296 -5.401966 14 O s 383 5.317543 17 O s
356 -5.074319 16 N py 269 4.914575 13 N py
270 4.810132 13 N pz 355 4.058830 16 N px
181 -3.840037 8 C py 123 3.742923 6 C py
Vector 159 Occ=0.000000D+00 E= 5.288234D-01
MO Center= 9.7D-01, -1.0D-02, -1.6D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.106203 9 C s 153 13.836384 7 C pz
53 -10.329781 3 C s 150 -9.762691 7 C s
151 -8.400227 7 C px 412 5.419703 18 O s
325 5.335751 15 O s 383 -4.953595 17 O s
296 -4.887195 14 O s 56 4.630692 3 C pz
Vector 160 Occ=0.000000D+00 E= 5.374451D-01
MO Center= 7.6D-01, 1.8D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 12.097022 13 N s 354 -12.136504 16 N s
180 -10.181054 8 C px 124 -8.434097 6 C pz
122 -6.187754 6 C px 442 4.990469 19 N px
117 4.954393 6 C s 175 -4.945946 8 C s
25 4.670273 2 C px 85 4.536442 4 C pz
Vector 161 Occ=0.000000D+00 E= 5.461461D-01
MO Center= 9.8D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.935916 19 N s 49 -8.347674 3 C s
124 -5.889911 6 C pz 56 -5.810567 3 C pz
267 -5.360830 13 N s 153 5.070128 7 C pz
354 -5.071530 16 N s 204 -4.944199 9 C s
182 -4.715867 8 C pz 27 4.684586 2 C pz
Vector 162 Occ=0.000000D+00 E= 5.677221D-01
MO Center= -2.5D-01, 9.3D-02, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.357515 9 C s 153 14.704636 7 C pz
53 -14.450677 3 C s 150 -14.292416 7 C s
204 9.763064 9 C s 441 9.636707 19 N s
354 9.516364 16 N s 267 9.465374 13 N s
151 -9.177943 7 C px 27 7.464091 2 C pz
Vector 163 Occ=0.000000D+00 E= 5.777536D-01
MO Center= -4.0D-02, -6.9D-02, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.418199 19 N s 117 -8.109467 6 C s
175 -7.717828 8 C s 208 5.316864 9 C s
146 4.578276 7 C s 78 4.552886 4 C s
20 4.156720 2 C s 267 4.132912 13 N s
150 -3.915657 7 C s 176 -3.537613 8 C px
Vector 164 Occ=0.000000D+00 E= 5.785210D-01
MO Center= 5.7D-01, 1.6D-01, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -8.569079 16 N s 267 8.283910 13 N s
151 -6.379765 7 C px 175 6.242066 8 C s
20 -5.941439 2 C s 78 5.668649 4 C s
117 -5.687550 6 C s 25 -5.208936 2 C px
83 -4.062481 4 C px 153 -4.017518 7 C pz
Vector 165 Occ=0.000000D+00 E= 5.934918D-01
MO Center= 8.2D-01, 4.0D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.259122 9 C s 153 14.228314 7 C pz
204 14.277848 9 C s 53 -11.973509 3 C s
150 -10.147112 7 C s 151 -9.043052 7 C px
146 -8.438033 7 C s 121 7.080135 6 C s
179 7.069030 8 C s 85 6.534676 4 C pz
Vector 166 Occ=0.000000D+00 E= 5.961363D-01
MO Center= -5.4D-02, -8.7D-02, 8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.725317 13 N s 354 -11.680824 16 N s
117 8.611339 6 C s 175 -8.610133 8 C s
442 -4.752587 19 N px 470 4.184086 20 O s
499 -4.177260 21 O s 27 3.894998 2 C pz
20 3.619207 2 C s 78 -3.629257 4 C s
Vector 167 Occ=0.000000D+00 E= 6.183994D-01
MO Center= 2.0D-02, -1.5D-01, -3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.811908 3 C s 146 6.787605 7 C s
153 6.391496 7 C pz 208 6.360044 9 C s
117 -6.326950 6 C s 175 -6.264255 8 C s
152 -5.572077 7 C py 441 -5.521267 19 N s
151 -4.151078 7 C px 150 -3.943214 7 C s
Vector 168 Occ=0.000000D+00 E= 6.204743D-01
MO Center= 3.2D-01, -4.0D-02, -5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 -6.891871 16 N py 383 6.785745 17 O s
296 -6.729436 14 O s 269 6.565875 13 N py
412 -6.301494 18 O s 325 6.150638 15 O s
270 5.363611 13 N pz 83 -4.320086 4 C px
355 4.321164 16 N px 27 -3.468105 2 C pz
Vector 169 Occ=0.000000D+00 E= 6.277529D-01
MO Center= 4.7D-01, 1.4D-02, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -11.882161 19 N s 49 11.586434 3 C s
152 6.227234 7 C py 56 5.442926 3 C pz
208 4.982067 9 C s 210 -4.815540 9 C py
124 4.769222 6 C pz 226 -4.074366 10 H s
123 -4.017641 6 C py 180 -4.026041 8 C px
Vector 170 Occ=0.000000D+00 E= 6.307050D-01
MO Center= 1.8D-01, 1.3D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.196624 4 C px 27 5.494393 2 C pz
20 5.203089 2 C s 78 -5.210884 4 C s
25 5.025703 2 C px 3 -4.110734 1 H s
100 4.106241 5 H s 4 -3.792255 1 H s
101 3.779573 5 H s 54 -3.466207 3 C px
Vector 171 Occ=0.000000D+00 E= 6.436558D-01
MO Center= -5.2D-01, 1.2D-01, 8.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.039376 13 N s 354 -6.872857 16 N s
175 -6.416136 8 C s 83 -6.327181 4 C px
117 6.303296 6 C s 27 -6.162354 2 C pz
180 -5.089134 8 C px 3 4.696694 1 H s
100 -4.664815 5 H s 124 -4.510097 6 C pz
Vector 172 Occ=0.000000D+00 E= 6.463938D-01
MO Center= -1.4D-01, -4.2D-03, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 7.430434 7 C pz 124 -5.226118 6 C pz
354 -5.082514 16 N s 208 -4.911711 9 C s
267 -4.797842 13 N s 151 -4.676265 7 C px
226 4.644238 10 H s 182 -3.904072 8 C pz
180 3.704588 8 C px 117 3.590651 6 C s
Vector 173 Occ=0.000000D+00 E= 6.474375D-01
MO Center= -2.5D-01, -1.8D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.581296 8 C s 117 6.544804 6 C s
83 -5.315361 4 C px 27 -4.907831 2 C pz
267 4.834829 13 N s 354 -4.780050 16 N s
4 3.588432 1 H s 101 -3.579294 5 H s
180 -3.320680 8 C px 124 -3.089712 6 C pz
Vector 174 Occ=0.000000D+00 E= 6.537133D-01
MO Center= 7.8D-01, -5.2D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 39.040809 9 C s 204 15.538494 9 C s
150 -15.081435 7 C s 53 -13.250351 3 C s
226 -8.881565 10 H s 146 -8.440003 7 C s
182 7.383900 8 C pz 211 6.470123 9 C pz
124 6.248489 6 C pz 122 -5.103345 6 C px
Vector 175 Occ=0.000000D+00 E= 6.692898D-01
MO Center= 3.1D-01, 6.2D-02, -5.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.795610 9 C s 153 12.615236 7 C pz
53 -9.132155 3 C s 150 -8.726265 7 C s
151 -7.797608 7 C px 49 5.583318 3 C s
146 -4.607226 7 C s 85 4.003443 4 C pz
121 3.329493 6 C s 179 3.331536 8 C s
Vector 176 Occ=0.000000D+00 E= 6.818622D-01
MO Center= 4.5D-01, 1.1D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.677747 3 C s 153 -10.082649 7 C pz
267 9.940675 13 N s 354 9.925827 16 N s
146 9.408994 7 C s 441 -8.564505 19 N s
151 6.194860 7 C px 20 -5.997689 2 C s
78 -5.992231 4 C s 263 -4.649244 13 N s
Vector 177 Occ=0.000000D+00 E= 6.887005D-01
MO Center= 4.8D-01, -9.5D-02, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.748893 9 C s 150 -11.215254 7 C s
53 -10.714753 3 C s 153 10.166072 7 C pz
441 7.947574 19 N s 263 7.080638 13 N s
350 7.107771 16 N s 267 -6.338854 13 N s
354 -6.339306 16 N s 151 -6.191554 7 C px
Vector 178 Occ=0.000000D+00 E= 7.095428D-01
MO Center= -8.4D-02, -2.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.976425 2 C s 78 -11.987697 4 C s
117 7.350610 6 C s 175 -7.323488 8 C s
470 6.592264 20 O s 499 -6.604361 21 O s
25 -6.263798 2 C px 263 -6.126451 13 N s
350 6.119591 16 N s 442 -5.334654 19 N px
Vector 179 Occ=0.000000D+00 E= 7.161445D-01
MO Center= -5.0D-01, -4.0D-02, 8.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.823226 9 C s 150 -12.680627 7 C s
117 -12.483978 6 C s 175 -12.520756 8 C s
49 -12.116763 3 C s 53 -10.468506 3 C s
20 9.235475 2 C s 78 9.178910 4 C s
153 8.042080 7 C pz 146 7.265728 7 C s
Vector 180 Occ=0.000000D+00 E= 7.246292D-01
MO Center= -5.3D-01, 3.7D-02, 9.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.913050 3 C s 204 -9.880955 9 C s
437 -5.887360 19 N s 175 5.673596 8 C s
117 5.365081 6 C s 208 -5.319559 9 C s
441 -5.217194 19 N s 78 -4.797248 4 C s
20 -4.549967 2 C s 150 4.211701 7 C s
Vector 181 Occ=0.000000D+00 E= 7.250103D-01
MO Center= 3.5D-01, 7.9D-02, -6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -7.486694 7 C px 180 7.396040 8 C px
350 7.406778 16 N s 263 -7.198070 13 N s
122 7.121033 6 C px 124 4.979939 6 C pz
153 -4.742636 7 C pz 325 4.148922 15 O s
182 3.897771 8 C pz 25 -3.860620 2 C px
Vector 182 Occ=0.000000D+00 E= 7.420647D-01
MO Center= 2.2D-01, 2.7D-01, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.810898 2 C s 78 -6.722718 4 C s
50 -5.980828 3 C px 151 5.511004 7 C px
122 -4.760595 6 C px 180 -4.260857 8 C px
21 -4.048858 2 C px 81 -3.692157 4 C pz
263 3.705778 13 N s 350 -3.639458 16 N s
Vector 183 Occ=0.000000D+00 E= 7.427918D-01
MO Center= -2.0D-01, -2.3D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.725859 3 C s 78 -7.969019 4 C s
20 -6.869909 2 C s 267 4.632764 13 N s
354 4.399761 16 N s 437 -4.340618 19 N s
204 -4.113528 9 C s 117 2.622124 6 C s
175 2.386719 8 C s 79 -2.139212 4 C px
Vector 184 Occ=0.000000D+00 E= 7.568113D-01
MO Center= -5.2D-02, 1.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.413025 9 C s 204 13.246923 9 C s
150 -7.826832 7 C s 53 -7.406424 3 C s
149 7.031290 7 C pz 437 -6.882178 19 N s
78 -6.017445 4 C s 20 -5.941468 2 C s
56 5.466125 3 C pz 49 5.406104 3 C s
Vector 185 Occ=0.000000D+00 E= 7.772520D-01
MO Center= -1.3D-01, 3.8D-02, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.860454 3 C px 20 -10.609593 2 C s
78 10.555452 4 C s 81 9.379198 4 C pz
21 9.106560 2 C px 118 -8.812983 6 C px
52 7.940942 3 C pz 178 -7.927712 8 C pz
147 -7.458786 7 C px 149 -4.595285 7 C pz
Vector 186 Occ=0.000000D+00 E= 7.897440D-01
MO Center= 3.5D-01, -4.1D-02, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.307956 8 C pz 117 -4.895025 6 C s
175 4.901133 8 C s 20 -4.651984 2 C s
78 4.636706 4 C s 23 4.323694 2 C pz
118 4.311736 6 C px 81 -3.869472 4 C pz
263 -3.649227 13 N s 350 3.653295 16 N s
Vector 187 Occ=0.000000D+00 E= 8.019967D-01
MO Center= 3.5D-01, -1.1D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.919938 7 C s 117 -9.201343 6 C s
175 -9.181628 8 C s 49 -7.642701 3 C s
78 7.381210 4 C s 20 7.326417 2 C s
176 5.428584 8 C px 120 -4.125963 6 C pz
267 4.026604 13 N s 354 4.028297 16 N s
Vector 188 Occ=0.000000D+00 E= 8.200270D-01
MO Center= 2.6D-01, -1.1D-02, -4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.983571 9 C s 208 -6.519207 9 C s
49 -5.233909 3 C s 263 4.739848 13 N s
350 4.727307 16 N s 150 4.285295 7 C s
153 -4.182065 7 C pz 53 3.797327 3 C s
270 -3.659831 13 N pz 437 3.608495 19 N s
Vector 189 Occ=0.000000D+00 E= 8.244312D-01
MO Center= -1.3D+00, 3.0D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.444909 9 C s 153 5.688787 7 C pz
146 5.112788 7 C s 150 -4.822387 7 C s
55 4.719568 3 C py 53 -4.649389 3 C s
204 4.382751 9 C s 443 -3.623315 19 N py
151 -3.511758 7 C px 149 3.393821 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.341227D-01
MO Center= 3.1D-01, -4.1D-02, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 8.453403 6 C pz 20 7.282410 2 C s
78 -7.295220 4 C s 147 -6.670104 7 C px
178 -6.521027 8 C pz 176 6.165239 8 C px
263 -4.933567 13 N s 350 4.940654 16 N s
442 -4.372659 19 N px 149 -4.109565 7 C pz
Vector 191 Occ=0.000000D+00 E= 8.555067D-01
MO Center= 5.3D-01, -2.3D-02, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.642270 4 C s 20 10.459724 2 C s
120 4.521880 6 C pz 178 -3.977872 8 C pz
147 -3.635879 7 C px 263 -3.633468 13 N s
350 3.565851 16 N s 270 -3.540159 13 N pz
383 -3.220471 17 O s 296 3.183353 14 O s
Vector 192 Occ=0.000000D+00 E= 8.564181D-01
MO Center= 5.5D-01, -3.9D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.284230 9 C s 150 -11.789709 7 C s
153 11.493023 7 C pz 53 -10.653518 3 C s
146 10.263851 7 C s 204 8.245967 9 C s
151 -7.181838 7 C px 20 -6.674164 2 C s
78 -6.335252 4 C s 178 6.093699 8 C pz
Vector 193 Occ=0.000000D+00 E= 8.664512D-01
MO Center= 3.3D-01, 6.6D-02, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.453474 13 N s 354 -6.345170 16 N s
263 -5.708226 13 N s 325 -5.657148 15 O s
350 5.669333 16 N s 412 5.626091 18 O s
20 -4.325804 2 C s 78 4.338643 4 C s
118 4.148838 6 C px 176 4.052810 8 C px
Vector 194 Occ=0.000000D+00 E= 8.701251D-01
MO Center= -8.3D-01, 6.6D-02, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -10.269575 19 N s 204 9.732388 9 C s
208 7.362779 9 C s 49 -7.161230 3 C s
25 -5.316648 2 C px 149 5.266068 7 C pz
354 5.245944 16 N s 85 5.216298 4 C pz
267 5.130387 13 N s 175 -4.533547 8 C s
Vector 195 Occ=0.000000D+00 E= 8.951394D-01
MO Center= 4.8D-01, -8.6D-03, -7.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 7.529486 7 C px 178 4.951361 8 C pz
149 4.588495 7 C pz 117 4.383515 6 C s
175 -4.342929 8 C s 354 -3.861956 16 N s
267 3.840762 13 N s 118 3.685550 6 C px
120 -3.435377 6 C pz 20 -2.774431 2 C s
Vector 196 Occ=0.000000D+00 E= 9.035647D-01
MO Center= 1.4D-01, -9.8D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.475908 7 C s 204 -8.175339 9 C s
49 -6.019515 3 C s 208 -4.178858 9 C s
441 -4.069358 19 N s 437 3.909363 19 N s
124 -3.325796 6 C pz 149 -3.297463 7 C pz
178 3.295292 8 C pz 118 -3.092556 6 C px
Vector 197 Occ=0.000000D+00 E= 9.053138D-01
MO Center= 2.0D-01, -1.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.834599 7 C s 208 10.409732 9 C s
117 -8.945501 6 C s 175 -8.898560 8 C s
78 6.666844 4 C s 20 6.628241 2 C s
153 6.313152 7 C pz 53 -5.756534 3 C s
52 5.629023 3 C pz 150 -5.599897 7 C s
Vector 198 Occ=0.000000D+00 E= 9.114324D-01
MO Center= 3.4D-01, -1.4D-01, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -8.329473 8 C s 117 8.260615 6 C s
267 -7.443631 13 N s 354 7.396973 16 N s
118 6.815238 6 C px 147 6.311690 7 C px
178 6.158988 8 C pz 21 -4.221565 2 C px
149 3.917719 7 C pz 79 -3.417624 4 C px
Vector 199 Occ=0.000000D+00 E= 9.337595D-01
MO Center= 3.0D-01, 1.6D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.027559 3 C s 208 -9.637712 9 C s
437 -6.601669 19 N s 117 5.603026 6 C s
175 5.555936 8 C s 150 5.052594 7 C s
53 4.997476 3 C s 153 -4.410257 7 C pz
20 -3.236775 2 C s 78 -3.216371 4 C s
Vector 200 Occ=0.000000D+00 E= 9.440799D-01
MO Center= 6.5D-02, -1.0D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.661399 3 C s 204 6.907469 9 C s
146 -6.787394 7 C s 208 6.194669 9 C s
437 -6.164282 19 N s 149 3.242676 7 C pz
52 3.065608 3 C pz 440 2.648904 19 N pz
124 2.467642 6 C pz 150 -2.461478 7 C s
Vector 201 Occ=0.000000D+00 E= 9.585124D-01
MO Center= -3.3D-01, -3.4D-02, 5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.503933 3 C pz 437 -7.055484 19 N s
175 -6.482150 8 C s 117 -6.426210 6 C s
20 5.531415 2 C s 78 5.537746 4 C s
50 -4.532290 3 C px 124 4.149645 6 C pz
85 -3.953215 4 C pz 153 -3.578103 7 C pz
Vector 202 Occ=0.000000D+00 E= 9.718243D-01
MO Center= -5.0D-01, -1.7D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -3.682363 16 N s 263 3.631457 13 N s
118 -3.211969 6 C px 176 -3.025986 8 C px
25 2.216898 2 C px 147 -2.184057 7 C px
120 -1.877134 6 C pz 178 -1.875257 8 C pz
180 -1.820466 8 C px 85 1.797613 4 C pz
Vector 203 Occ=0.000000D+00 E= 9.813443D-01
MO Center= 1.2D-01, -9.9D-03, -2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -5.591044 8 C s 117 5.553548 6 C s
267 -4.421763 13 N s 354 4.403772 16 N s
81 4.298663 4 C pz 21 3.655777 2 C px
321 -2.880684 15 O s 408 2.876850 18 O s
20 2.648167 2 C s 78 -2.603349 4 C s
Vector 204 Occ=0.000000D+00 E= 1.009691D+00
MO Center= 2.3D-01, 4.2D-02, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 22.317858 7 C s 437 7.940652 19 N s
178 6.958392 8 C pz 118 -6.862802 6 C px
117 -6.822821 6 C s 175 -6.777426 8 C s
49 -6.543367 3 C s 204 -4.491747 9 C s
81 3.709159 4 C pz 149 3.629522 7 C pz
Vector 205 Occ=0.000000D+00 E= 1.016374D+00
MO Center= 3.2D-01, -1.4D-02, -5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.090954 8 C s 117 6.048796 6 C s
180 4.632016 8 C px 147 4.481485 7 C px
124 4.345724 6 C pz 263 -4.201232 13 N s
350 4.140363 16 N s 118 4.072588 6 C px
178 3.899161 8 C pz 85 -3.788009 4 C pz
Vector 206 Occ=0.000000D+00 E= 1.022330D+00
MO Center= 5.4D-01, 4.5D-02, -7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 4.076082 15 O s 412 -4.041912 18 O s
120 -3.048458 6 C pz 296 2.988214 14 O s
383 -2.875787 17 O s 176 -2.727143 8 C px
50 -2.711735 3 C px 23 2.671802 2 C pz
263 -2.637277 13 N s 81 -2.472959 4 C pz
Vector 207 Occ=0.000000D+00 E= 1.022552D+00
MO Center= -2.0D-02, -2.6D-02, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.043578 9 C s 153 5.944824 7 C pz
441 -5.732920 19 N s 49 -5.379806 3 C s
52 5.347606 3 C pz 150 -4.596613 7 C s
53 -4.497336 3 C s 151 -3.746635 7 C px
350 3.539895 16 N s 50 -3.433038 3 C px
Vector 208 Occ=0.000000D+00 E= 1.044812D+00
MO Center= 1.2D-01, 9.6D-03, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.284601 4 C s 20 13.144852 2 C s
49 -12.743755 3 C s 52 7.788437 3 C pz
79 5.636304 4 C px 50 -4.860489 3 C px
117 -4.727016 6 C s 175 -4.671946 8 C s
23 -4.544753 2 C pz 325 4.184674 15 O s
Vector 209 Occ=0.000000D+00 E= 1.050553D+00
MO Center= -6.9D-01, -4.9D-02, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.220069 4 C s 20 -4.729330 2 C s
120 -2.990552 6 C pz 180 -2.959523 8 C px
147 2.763203 7 C px 178 2.549417 8 C pz
117 -2.522876 6 C s 124 -2.492062 6 C pz
79 2.143988 4 C px 470 -1.925879 20 O s
Vector 210 Occ=0.000000D+00 E= 1.051585D+00
MO Center= -1.2D-02, 1.3D-02, 1.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.033545 2 C s 78 15.327302 4 C s
208 -9.920994 9 C s 52 9.319726 3 C pz
49 -9.101497 3 C s 175 -8.097804 8 C s
117 -7.835668 6 C s 23 -7.084711 2 C pz
79 6.837234 4 C px 437 -6.745158 19 N s
Vector 211 Occ=0.000000D+00 E= 1.065312D+00
MO Center= -8.0D-01, 1.8D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -5.274811 4 C s 20 5.087170 2 C s
118 -3.323171 6 C px 147 -3.292792 7 C px
178 -3.260433 8 C pz 296 2.913612 14 O s
383 -2.899114 17 O s 50 -2.416734 3 C px
149 -2.006786 7 C pz 470 1.959271 20 O s
Vector 212 Occ=0.000000D+00 E= 1.071629D+00
MO Center= -1.4D+00, 8.0D-02, 2.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.449507 9 C s 437 12.350672 19 N s
441 11.370072 19 N s 153 11.203144 7 C pz
470 -8.029334 20 O s 499 -7.977963 21 O s
53 -6.959505 3 C s 151 -6.957445 7 C px
27 6.543650 2 C pz 150 -6.543377 7 C s
Vector 213 Occ=0.000000D+00 E= 1.085665D+00
MO Center= -3.9D-01, -2.7D-02, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.598100 4 C s 20 10.536574 2 C s
117 -8.490518 6 C s 175 -8.406297 8 C s
49 -6.376370 3 C s 208 6.298779 9 C s
153 5.876889 7 C pz 146 5.540617 7 C s
204 5.469616 9 C s 149 5.435350 7 C pz
Vector 214 Occ=0.000000D+00 E= 1.088186D+00
MO Center= -2.2D-01, 4.6D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 13.247344 8 C s 117 13.128101 6 C s
146 -11.786512 7 C s 20 -10.871914 2 C s
78 -10.884862 4 C s 149 -7.028268 7 C pz
176 -5.790949 8 C px 23 5.283601 2 C pz
79 -5.126431 4 C px 120 4.942120 6 C pz
Vector 215 Occ=0.000000D+00 E= 1.092127D+00
MO Center= -2.8D-01, 2.3D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 6.521690 7 C px 117 5.321488 6 C s
175 -4.786973 8 C s 50 -4.681717 3 C px
118 4.233754 6 C px 178 4.179302 8 C pz
267 -3.889290 13 N s 354 3.879083 16 N s
149 3.837818 7 C pz 438 3.805910 19 N px
Vector 216 Occ=0.000000D+00 E= 1.100705D+00
MO Center= -4.9D-02, 2.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.507219 6 C s 175 -7.345187 8 C s
147 5.092040 7 C px 124 -4.921379 6 C pz
180 -4.512869 8 C px 383 4.367508 17 O s
354 -3.862698 16 N s 149 3.738526 7 C pz
499 -3.373126 21 O s 296 -3.191839 14 O s
Vector 217 Occ=0.000000D+00 E= 1.101804D+00
MO Center= 7.1D-01, -5.7D-02, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.245203 13 N s 354 10.577119 16 N s
204 -9.434314 9 C s 180 -7.692177 8 C px
124 7.092346 6 C pz 296 -6.784712 14 O s
49 -6.709766 3 C s 20 6.652107 2 C s
78 6.311248 4 C s 383 -6.092198 17 O s
Vector 218 Occ=0.000000D+00 E= 1.106818D+00
MO Center= 1.1D-01, 3.7D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.068695 2 C s 78 -7.754153 4 C s
120 5.177660 6 C pz 354 5.112051 16 N s
267 -4.880042 13 N s 470 4.689810 20 O s
499 -4.667527 21 O s 176 4.177368 8 C px
180 3.513548 8 C px 178 -3.394979 8 C pz
Vector 219 Occ=0.000000D+00 E= 1.113257D+00
MO Center= 3.2D-01, -3.8D-02, -5.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.540586 7 C s 175 -12.416063 8 C s
176 10.413023 8 C px 49 -9.607260 3 C s
20 9.505052 2 C s 149 7.543865 7 C pz
78 6.815887 4 C s 23 -6.286132 2 C pz
263 -4.610072 13 N s 52 4.232040 3 C pz
Vector 220 Occ=0.000000D+00 E= 1.113432D+00
MO Center= -5.5D-02, -5.0D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.767581 7 C s 49 -15.931305 3 C s
117 -15.928538 6 C s 78 14.420076 4 C s
20 12.766888 2 C s 175 -10.504268 8 C s
79 8.441045 4 C px 120 -8.393795 6 C pz
118 -8.285517 6 C px 147 -7.635153 7 C px
Vector 221 Occ=0.000000D+00 E= 1.126732D+00
MO Center= 1.6D-01, -2.2D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.880049 3 C s 146 -5.221653 7 C s
208 -4.661166 9 C s 21 4.349059 2 C px
81 -4.311056 4 C pz 204 -4.204138 9 C s
441 -2.713482 19 N s 52 -2.685142 3 C pz
267 -2.515394 13 N s 354 -2.503610 16 N s
Vector 222 Occ=0.000000D+00 E= 1.129878D+00
MO Center= 3.1D-01, 1.0D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.169828 9 C s 146 -7.556994 7 C s
117 7.273682 6 C s 175 7.251746 8 C s
53 -6.107122 3 C s 153 6.137269 7 C pz
204 5.375606 9 C s 150 -5.273397 7 C s
151 -3.917744 7 C px 56 3.895983 3 C pz
Vector 223 Occ=0.000000D+00 E= 1.140596D+00
MO Center= -5.4D-01, -1.3D-01, 8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 6.367313 4 C pz 21 5.658126 2 C px
175 -4.986144 8 C s 50 4.902156 3 C px
117 4.869056 6 C s 178 -4.795988 8 C pz
267 -4.244775 13 N s 354 4.255557 16 N s
118 -4.154143 6 C px 296 4.022772 14 O s
Vector 224 Occ=0.000000D+00 E= 1.145787D+00
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.427763 2 C s 78 -10.595524 4 C s
325 7.547328 15 O s 412 -7.415426 18 O s
178 -6.852443 8 C pz 296 -5.334992 14 O s
383 5.320190 17 O s 118 -5.092812 6 C px
147 -5.031666 7 C px 23 -4.984965 2 C pz
Vector 225 Occ=0.000000D+00 E= 1.148009D+00
MO Center= 2.2D-01, 2.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 25.708545 6 C s 175 25.669368 8 C s
146 -22.474279 7 C s 78 -20.797654 4 C s
20 -20.129064 2 C s 49 15.328755 3 C s
149 -13.578085 7 C pz 176 -13.352946 8 C px
120 12.200414 6 C pz 79 -10.546157 4 C px
Vector 226 Occ=0.000000D+00 E= 1.152374D+00
MO Center= 4.6D-01, 3.2D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.583903 8 C px 267 -3.550263 13 N s
354 3.550872 16 N s 117 2.898308 6 C s
124 2.781347 6 C pz 175 -2.684467 8 C s
499 -2.535352 21 O s 122 2.489582 6 C px
470 2.488989 20 O s 379 -2.424199 17 O s
Vector 227 Occ=0.000000D+00 E= 1.161299D+00
MO Center= 1.5D-01, -1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.229130 8 C s 117 -9.170522 6 C s
20 8.734853 2 C s 208 -8.424305 9 C s
78 8.000662 4 C s 441 -6.363570 19 N s
437 -5.957585 19 N s 23 -5.019264 2 C pz
52 4.954741 3 C pz 150 4.510851 7 C s
Vector 228 Occ=0.000000D+00 E= 1.165085D+00
MO Center= 2.9D-01, -8.1D-02, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.910627 4 C s 20 7.551451 2 C s
470 -7.576009 20 O s 499 7.394442 21 O s
383 6.328491 17 O s 296 -6.105428 14 O s
50 -5.903348 3 C px 355 5.298744 16 N px
442 4.964583 19 N px 270 4.890291 13 N pz
Vector 229 Occ=0.000000D+00 E= 1.169833D+00
MO Center= 5.2D-01, -7.9D-03, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 21.488960 2 C s 78 21.485886 4 C s
49 -21.289871 3 C s 146 21.176243 7 C s
175 -13.813142 8 C s 117 -13.716696 6 C s
79 9.764005 4 C px 149 9.647478 7 C pz
354 -9.572047 16 N s 267 -9.462510 13 N s
Vector 230 Occ=0.000000D+00 E= 1.180462D+00
MO Center= 5.3D-01, -5.6D-03, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 32.631325 9 C s 150 -15.540076 7 C s
153 15.481546 7 C pz 53 -15.319515 3 C s
49 12.349373 3 C s 78 -11.783939 4 C s
20 -11.169389 2 C s 151 -10.017598 7 C px
412 -7.833579 18 O s 325 -7.634920 15 O s
Vector 231 Occ=0.000000D+00 E= 1.181384D+00
MO Center= 3.2D-01, 3.4D-02, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -10.705070 13 N s 20 10.450499 2 C s
354 10.446299 16 N s 117 -9.873833 6 C s
175 9.685050 8 C s 78 -9.373692 4 C s
499 7.848404 21 O s 470 -7.664429 20 O s
383 -7.375257 17 O s 296 6.973497 14 O s
Vector 232 Occ=0.000000D+00 E= 1.185280D+00
MO Center= 7.0D-01, -4.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.507881 13 N s 354 -11.404756 16 N s
325 -10.015235 15 O s 175 -9.818818 8 C s
117 9.742406 6 C s 412 9.715229 18 O s
78 -7.783999 4 C s 20 7.557118 2 C s
180 -6.678132 8 C px 124 -5.771714 6 C pz
Vector 233 Occ=0.000000D+00 E= 1.191260D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.795322 9 C s 441 -15.621280 19 N s
20 14.044706 2 C s 78 14.112742 4 C s
117 -13.499826 6 C s 175 -13.306236 8 C s
153 11.650644 7 C pz 56 9.743983 3 C pz
146 9.704295 7 C s 53 -9.610199 3 C s
Vector 234 Occ=0.000000D+00 E= 1.197022D+00
MO Center= 6.6D-01, -2.7D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.970081 9 C s 153 9.221407 7 C pz
53 -8.533160 3 C s 204 8.124112 9 C s
150 -7.465779 7 C s 49 6.589168 3 C s
146 -6.396474 7 C s 151 -5.747962 7 C px
383 3.907260 17 O s 296 3.832699 14 O s
Vector 235 Occ=0.000000D+00 E= 1.208969D+00
MO Center= 5.3D-01, -5.2D-02, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.909101 7 C s 325 9.755143 15 O s
412 9.717374 18 O s 270 5.519178 13 N pz
175 -5.239044 8 C s 117 -5.149745 6 C s
355 -4.774835 16 N px 296 -4.726135 14 O s
383 -4.715865 17 O s 356 4.272688 16 N py
Vector 236 Occ=0.000000D+00 E= 1.214282D+00
MO Center= -3.5D-01, 6.6D-02, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.658916 14 O s 383 -7.667038 17 O s
325 -6.026287 15 O s 412 6.030304 18 O s
178 5.582411 8 C pz 81 -5.366726 4 C pz
118 4.811528 6 C px 21 -4.678866 2 C px
356 4.281321 16 N py 147 4.124624 7 C px
Vector 237 Occ=0.000000D+00 E= 1.224501D+00
MO Center= 2.4D-01, -6.2D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 14.423278 13 N s 354 -14.361163 16 N s
175 11.664867 8 C s 117 -11.593843 6 C s
180 -8.781448 8 C px 325 -8.610633 15 O s
412 8.626013 18 O s 147 -8.074668 7 C px
20 -7.982850 2 C s 78 7.929203 4 C s
Vector 238 Occ=0.000000D+00 E= 1.229686D+00
MO Center= -1.1D-01, 1.1D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.242297 13 N s 354 -11.113725 16 N s
175 -10.449898 8 C s 180 -10.299130 8 C px
117 9.513040 6 C s 470 -9.387116 20 O s
50 -8.533229 3 C px 499 8.484101 21 O s
124 -8.373841 6 C pz 147 8.111105 7 C px
Vector 239 Occ=0.000000D+00 E= 1.231867D+00
MO Center= -6.9D-03, 2.1D-02, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -13.085207 19 N s 49 12.918894 3 C s
354 -8.454730 16 N s 153 8.308640 7 C pz
208 7.843952 9 C s 267 -7.154083 13 N s
117 6.998206 6 C s 412 6.474095 18 O s
325 6.372052 15 O s 175 5.807814 8 C s
Vector 240 Occ=0.000000D+00 E= 1.234148D+00
MO Center= 4.8D-01, 6.7D-02, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 13.843412 13 N s 354 13.300734 16 N s
441 -12.422922 19 N s 208 -8.912937 9 C s
146 -8.187377 7 C s 204 6.438563 9 C s
150 5.988013 7 C s 325 -5.784447 15 O s
412 -5.746187 18 O s 292 5.551953 14 O s
Vector 241 Occ=0.000000D+00 E= 1.254089D+00
MO Center= -6.0D-02, -1.3D-01, 7.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.390138 9 C s 117 -10.704205 6 C s
175 -10.543723 8 C s 204 9.269788 9 C s
153 8.543413 7 C pz 53 -8.051203 3 C s
150 -7.890820 7 C s 20 7.238128 2 C s
78 7.207495 4 C s 149 6.685392 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.269458D+00
MO Center= 2.3D-02, 1.5D-01, -7.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.837995 9 C s 441 13.336950 19 N s
153 11.375934 7 C pz 150 -10.849246 7 C s
53 -9.440033 3 C s 296 -9.056683 14 O s
383 -8.894038 17 O s 325 8.546044 15 O s
412 8.408704 18 O s 151 -6.966329 7 C px
Vector 243 Occ=0.000000D+00 E= 1.277314D+00
MO Center= 2.8D-01, -8.4D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -11.527683 17 O s 296 11.430647 14 O s
470 -9.878758 20 O s 499 9.806734 21 O s
412 9.133863 18 O s 325 -9.007881 15 O s
270 -8.881558 13 N pz 442 8.921719 19 N px
355 -7.254233 16 N px 20 7.097493 2 C s
Vector 244 Occ=0.000000D+00 E= 1.287979D+00
MO Center= -1.3D-01, -2.9D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 9.691569 7 C px 442 7.559301 19 N px
178 7.405984 8 C pz 499 6.635513 21 O s
470 -6.580471 20 O s 118 6.084181 6 C px
149 6.090359 7 C pz 50 -5.990103 3 C px
180 -5.813339 8 C px 124 -5.098451 6 C pz
Vector 245 Occ=0.000000D+00 E= 1.295068D+00
MO Center= 3.9D-01, -2.0D-03, -6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.877730 3 C s 146 -16.079362 7 C s
208 15.590466 9 C s 20 -13.400900 2 C s
78 -13.360665 4 C s 149 -10.928129 7 C pz
176 -9.235427 8 C px 53 -7.378875 3 C s
79 -7.289537 4 C px 120 7.122828 6 C pz
Vector 246 Occ=0.000000D+00 E= 1.296126D+00
MO Center= 4.0D-01, -2.0D-03, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 23.381015 6 C s 175 23.322348 8 C s
20 -20.493775 2 C s 78 -20.492657 4 C s
208 -15.401650 9 C s 23 10.923092 2 C pz
146 -10.756185 7 C s 120 9.849668 6 C pz
441 9.394973 19 N s 79 -8.653180 4 C px
Vector 247 Occ=0.000000D+00 E= 1.309716D+00
MO Center= -6.6D-01, -4.4D-02, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.784795 9 C s 441 -13.996310 19 N s
117 -13.274142 6 C s 175 -13.299183 8 C s
56 8.639459 3 C pz 153 8.192357 7 C pz
53 -8.127924 3 C s 20 7.406134 2 C s
78 7.287415 4 C s 149 6.891615 7 C pz
Vector 248 Occ=0.000000D+00 E= 1.320558D+00
MO Center= -6.6D-01, -3.6D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.012754 20 O s 499 -15.051811 21 O s
442 -12.033185 19 N px 78 -9.772975 4 C s
20 9.609045 2 C s 466 -8.781068 20 O s
495 8.807659 21 O s 296 8.356491 14 O s
117 8.292946 6 C s 383 -8.305251 17 O s
Vector 249 Occ=0.000000D+00 E= 1.326269D+00
MO Center= -1.7D-01, 9.4D-02, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -11.107572 8 C s 117 10.975475 6 C s
442 4.995367 19 N px 147 4.752748 7 C px
118 4.333393 6 C px 50 -4.048649 3 C px
178 4.009076 8 C pz 180 -3.983480 8 C px
21 -3.934465 2 C px 20 3.785588 2 C s
Vector 250 Occ=0.000000D+00 E= 1.335670D+00
MO Center= -7.4D-01, 2.4D-02, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 14.282216 3 C px 470 -11.590078 20 O s
499 11.590859 21 O s 81 10.595825 4 C pz
442 9.977489 19 N px 21 9.735160 2 C px
52 8.845144 3 C pz 466 8.621912 20 O s
495 -8.622038 21 O s 20 -7.420932 2 C s
Vector 251 Occ=0.000000D+00 E= 1.350746D+00
MO Center= 3.8D-01, -6.8D-02, -6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.162398 7 C px 175 -5.112624 8 C s
117 5.071257 6 C s 325 3.783342 15 O s
412 -3.774720 18 O s 178 3.536279 8 C pz
120 -3.420490 6 C pz 149 3.215197 7 C pz
50 2.693194 3 C px 470 2.443310 20 O s
Vector 252 Occ=0.000000D+00 E= 1.353344D+00
MO Center= -4.2D-02, 1.2D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.567615 9 C s 146 10.380300 7 C s
49 -7.941091 3 C s 150 -6.459684 7 C s
437 5.706147 19 N s 53 -5.322162 3 C s
204 4.787021 9 C s 153 4.600395 7 C pz
354 -4.500861 16 N s 267 -3.807759 13 N s
Vector 253 Occ=0.000000D+00 E= 1.354112D+00
MO Center= 2.1D-01, 3.4D-02, -4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.363727 4 C s 20 7.145596 2 C s
178 -6.630641 8 C pz 118 -6.464207 6 C px
147 -5.950016 7 C px 267 -5.024424 13 N s
354 4.463127 16 N s 180 4.090008 8 C px
81 3.810936 4 C pz 325 3.777446 15 O s
Vector 254 Occ=0.000000D+00 E= 1.382958D+00
MO Center= 3.1D-01, 2.3D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.274744 3 C s 146 13.742271 7 C s
20 -10.578571 2 C s 78 -10.613403 4 C s
441 -7.763415 19 N s 45 -5.667627 3 C s
52 -4.818636 3 C pz 21 4.734209 2 C px
79 -4.642143 4 C px 66 -4.466791 3 C dyy
Vector 255 Occ=0.000000D+00 E= 1.387585D+00
MO Center= 4.4D-01, -1.8D-02, -7.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.796802 6 C s 175 -6.727714 8 C s
383 5.148330 17 O s 296 -5.093168 14 O s
83 -4.985839 4 C px 499 -4.544501 21 O s
470 4.476478 20 O s 25 -4.395027 2 C px
178 -4.245539 8 C pz 412 -4.197885 18 O s
Vector 256 Occ=0.000000D+00 E= 1.408875D+00
MO Center= -7.6D-02, -8.5D-02, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.091713 9 C s 49 -9.838537 3 C s
153 9.647090 7 C pz 53 -8.802374 3 C s
150 -8.371117 7 C s 204 7.830874 9 C s
78 6.358646 4 C s 20 6.269586 2 C s
151 -6.004738 7 C px 267 -3.307979 13 N s
Vector 257 Occ=0.000000D+00 E= 1.416842D+00
MO Center= -3.3D-02, -5.9D-02, 9.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -12.779329 8 C pz 78 -12.645240 4 C s
20 12.471766 2 C s 147 -11.953773 7 C px
118 -11.797122 6 C px 149 -7.675125 7 C pz
120 5.212969 6 C pz 81 4.371144 4 C pz
117 4.337378 6 C s 23 -3.904604 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.418004D+00
MO Center= 3.2D-01, -1.3D-01, -4.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.771902 8 C s 117 8.565546 6 C s
149 -6.651446 7 C pz 20 -5.028354 2 C s
120 4.722215 6 C pz 147 4.616414 7 C px
23 4.387189 2 C pz 78 -4.385849 4 C s
176 -4.249315 8 C px 79 -3.802471 4 C px
Vector 259 Occ=0.000000D+00 E= 1.430482D+00
MO Center= 7.4D-01, 1.3D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 24.782172 7 C s 117 -11.092077 6 C s
175 -11.111160 8 C s 208 9.783468 9 C s
178 8.907880 8 C pz 118 -8.730209 6 C px
150 -5.784082 7 C s 153 5.157572 7 C pz
78 -4.839747 4 C s 437 4.851671 19 N s
Vector 260 Occ=0.000000D+00 E= 1.458400D+00
MO Center= -1.4D-02, -3.6D-02, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.634229 2 C s 78 -24.486923 4 C s
175 -12.953353 8 C s 117 12.832901 6 C s
50 -10.031469 3 C px 176 8.672680 8 C px
120 8.310686 6 C pz 263 -8.133209 13 N s
350 8.140083 16 N s 21 -6.496353 2 C px
Vector 261 Occ=0.000000D+00 E= 1.465111D+00
MO Center= 2.4D-01, -1.7D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.969049 3 C s 78 -13.721132 4 C s
20 -13.616839 2 C s 117 12.881544 6 C s
175 12.806328 8 C s 146 -10.871969 7 C s
204 6.835858 9 C s 79 -3.626537 4 C px
441 -3.623103 19 N s 23 3.470164 2 C pz
Vector 262 Occ=0.000000D+00 E= 1.474322D+00
MO Center= 2.8D-01, -8.1D-02, -4.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.266811 7 C s 49 -12.279066 3 C s
117 -11.475746 6 C s 175 -11.491375 8 C s
350 4.615893 16 N s 263 4.574985 13 N s
21 -3.667083 2 C px 437 3.544604 19 N s
79 3.492316 4 C px 118 -3.339641 6 C px
Vector 263 Occ=0.000000D+00 E= 1.478411D+00
MO Center= 8.5D-01, 2.0D-02, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.313654 8 C s 117 6.059390 6 C s
50 4.994057 3 C px 81 4.526091 4 C pz
21 3.848135 2 C px 52 3.259077 3 C pz
325 -3.055608 15 O s 412 2.996768 18 O s
23 -2.652817 2 C pz 219 2.297947 9 C dxy
Vector 264 Occ=0.000000D+00 E= 1.479703D+00
MO Center= 3.5D-01, 4.3D-02, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -23.057075 3 C s 20 22.720785 2 C s
78 22.804133 4 C s 117 -10.930656 6 C s
175 -10.704798 8 C s 153 7.084532 7 C pz
52 6.859377 3 C pz 441 5.930700 19 N s
178 -5.813301 8 C pz 23 -5.731389 2 C pz
Vector 265 Occ=0.000000D+00 E= 1.483082D+00
MO Center= -1.2D+00, 8.0D-03, 2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.937291 7 C px 178 5.840076 8 C pz
118 4.525446 6 C px 149 3.868012 7 C pz
120 -3.087646 6 C pz 81 -2.425483 4 C pz
175 -2.401352 8 C s 20 -2.255961 2 C s
21 -2.084661 2 C px 117 1.941811 6 C s
Vector 266 Occ=0.000000D+00 E= 1.491335D+00
MO Center= -3.1D-02, 4.1D-02, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.604470 7 C px 117 5.221154 6 C s
178 5.005565 8 C pz 175 -4.566928 8 C s
118 4.378400 6 C px 149 3.238002 7 C pz
50 -2.654081 3 C px 120 -2.596173 6 C pz
81 -2.492573 4 C pz 21 -2.161691 2 C px
Vector 267 Occ=0.000000D+00 E= 1.499714D+00
MO Center= 6.4D-01, 3.4D-01, -1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 21.554533 6 C s 175 21.660933 8 C s
146 -20.695051 7 C s 20 -16.386009 2 C s
78 -16.373937 4 C s 49 12.586945 3 C s
149 -9.741756 7 C pz 176 -7.114795 8 C px
204 6.981340 9 C s 52 -6.779125 3 C pz
Vector 268 Occ=0.000000D+00 E= 1.525276D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 11.704720 9 C s 208 10.106298 9 C s
20 -5.440863 2 C s 78 -5.429038 4 C s
117 5.327990 6 C s 175 5.305194 8 C s
150 -4.163473 7 C s 81 3.900209 4 C pz
200 -3.837117 9 C s 178 3.643809 8 C pz
Vector 269 Occ=0.000000D+00 E= 1.534013D+00
MO Center= 5.8D-01, 3.4D-02, -9.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.010369 7 C s 117 -6.948301 6 C s
175 -6.973188 8 C s 149 5.044014 7 C pz
20 3.854039 2 C s 78 3.845606 4 C s
118 -3.477599 6 C px 200 3.440284 9 C s
176 3.276286 8 C px 147 -3.169543 7 C px
Vector 270 Occ=0.000000D+00 E= 1.546536D+00
MO Center= 3.4D-01, 1.2D-01, -5.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.759240 8 C pz 147 9.461531 7 C px
81 -8.760498 4 C pz 118 8.180484 6 C px
120 -7.641566 6 C pz 50 -7.077196 3 C px
21 -6.808401 2 C px 23 5.826899 2 C pz
149 5.826426 7 C pz 350 -4.368914 16 N s
Vector 271 Occ=0.000000D+00 E= 1.547155D+00
MO Center= -1.4D-01, -4.6D-02, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 12.348350 9 C s 208 10.893190 9 C s
49 -6.597438 3 C s 437 5.765144 19 N s
146 -5.456573 7 C s 53 -5.312080 3 C s
150 -5.337642 7 C s 441 4.937770 19 N s
153 4.281431 7 C pz 200 -3.952292 9 C s
Vector 272 Occ=0.000000D+00 E= 1.577112D+00
MO Center= 6.3D-01, -5.1D-02, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.809938 8 C pz 118 5.662177 6 C px
263 -5.500300 13 N s 350 5.495613 16 N s
147 4.825663 7 C px 21 -4.417978 2 C px
81 -4.390494 4 C pz 20 -4.334191 2 C s
78 4.317291 4 C s 267 3.268007 13 N s
Vector 273 Occ=0.000000D+00 E= 1.578792D+00
MO Center= -4.5D-01, 6.5D-02, 7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 7.175330 2 C px 118 -6.607907 6 C px
81 6.389658 4 C pz 50 6.292613 3 C px
178 -6.076097 8 C pz 147 -4.806640 7 C px
83 4.608323 4 C px 52 3.891747 3 C pz
3 -3.709674 1 H s 100 3.718939 5 H s
Vector 274 Occ=0.000000D+00 E= 1.597243D+00
MO Center= 7.3D-01, 9.9D-02, -1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.920639 7 C pz 204 7.675298 9 C s
146 7.040181 7 C s 118 -5.508020 6 C px
117 -5.443041 6 C s 175 -5.448513 8 C s
263 -4.948221 13 N s 350 -4.962391 16 N s
147 -4.916897 7 C px 176 4.937048 8 C px
Vector 275 Occ=0.000000D+00 E= 1.606446D+00
MO Center= 2.5D-01, -9.7D-02, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.953872 3 C px 81 11.795319 4 C pz
21 10.081485 2 C px 178 -9.582664 8 C pz
147 -8.061258 7 C px 118 -7.674597 6 C px
52 7.407045 3 C pz 23 -6.266784 2 C pz
120 5.988579 6 C pz 149 -4.983025 7 C pz
Vector 276 Occ=0.000000D+00 E= 1.616591D+00
MO Center= 8.8D-01, -1.3D-01, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.924151 9 C s 204 14.432909 9 C s
150 -9.738232 7 C s 53 -7.892896 3 C s
146 -5.838586 7 C s 117 -5.685653 6 C s
175 -5.677698 8 C s 226 -5.085445 10 H s
182 4.769709 8 C pz 267 4.535786 13 N s
Vector 277 Occ=0.000000D+00 E= 1.633737D+00
MO Center= 1.9D-02, -3.7D-02, -2.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -4.772874 6 C pz 176 -4.642049 8 C px
117 4.554326 6 C s 175 -4.519641 8 C s
20 -4.089992 2 C s 78 4.077436 4 C s
263 3.868840 13 N s 350 -3.830795 16 N s
264 -2.793151 13 N px 147 2.595697 7 C px
Vector 278 Occ=0.000000D+00 E= 1.643574D+00
MO Center= -3.9D-01, -9.9D-02, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.062954 6 C s 175 13.102360 8 C s
146 -12.715858 7 C s 20 -7.791603 2 C s
78 -7.782318 4 C s 149 -7.168766 7 C pz
437 -6.268816 19 N s 176 -6.022641 8 C px
120 5.264663 6 C pz 49 5.060782 3 C s
Vector 279 Occ=0.000000D+00 E= 1.658960D+00
MO Center= -2.0D-01, 1.7D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.138961 7 C s 149 10.043766 7 C pz
176 9.074226 8 C px 117 -8.563088 6 C s
175 -8.553327 8 C s 120 -6.895066 6 C pz
118 -6.612906 6 C px 208 -6.408534 9 C s
147 -6.190481 7 C px 200 6.058312 9 C s
Vector 280 Occ=0.000000D+00 E= 1.681269D+00
MO Center= -2.9D-01, -3.4D-02, 4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 11.667760 7 C s 175 -6.446492 8 C s
117 -6.396192 6 C s 49 -5.710983 3 C s
200 4.501539 9 C s 149 4.344376 7 C pz
20 4.243279 2 C s 78 4.206722 4 C s
204 -3.620548 9 C s 176 3.216693 8 C px
Vector 281 Occ=0.000000D+00 E= 1.744311D+00
MO Center= -9.9D-02, 7.4D-02, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.264215 7 C s 117 -11.225066 6 C s
175 -11.056961 8 C s 49 -10.990113 3 C s
78 7.002396 4 C s 20 6.879865 2 C s
149 4.708481 7 C pz 208 4.182990 9 C s
437 3.818909 19 N s 176 3.230749 8 C px
Vector 282 Occ=0.000000D+00 E= 1.746076D+00
MO Center= 1.8D-01, 2.9D-02, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.805411 8 C px 263 -5.595934 13 N s
350 5.591228 16 N s 20 4.823166 2 C s
120 4.841376 6 C pz 78 -4.747558 4 C s
118 3.302531 6 C px 175 -2.716342 8 C s
267 -2.615216 13 N s 117 2.600498 6 C s
Vector 283 Occ=0.000000D+00 E= 1.752654D+00
MO Center= 5.6D-01, 1.8D-02, -9.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 9.109454 8 C pz 147 8.455027 7 C px
118 7.820583 6 C px 50 -7.177277 3 C px
81 -7.042363 4 C pz 21 -6.437767 2 C px
149 5.322609 7 C pz 120 -4.588413 6 C pz
52 -4.457347 3 C pz 175 -3.062914 8 C s
Vector 284 Occ=0.000000D+00 E= 1.766182D+00
MO Center= 6.6D-01, -1.4D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -6.792554 9 C s 49 6.754133 3 C s
20 -6.091295 2 C s 78 -6.121060 4 C s
146 -5.633217 7 C s 176 -4.133656 8 C px
120 4.013126 6 C pz 117 3.969010 6 C s
175 3.895159 8 C s 351 3.131170 16 N px
Vector 285 Occ=0.000000D+00 E= 1.769036D+00
MO Center= 4.7D-01, -8.9D-03, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -8.723915 8 C pz 50 8.675583 3 C px
147 -8.712273 7 C px 81 8.224965 4 C pz
21 7.816765 2 C px 118 -7.610857 6 C px
149 -5.486210 7 C pz 52 5.367735 3 C pz
120 4.354522 6 C pz 175 3.571208 8 C s
Vector 286 Occ=0.000000D+00 E= 1.793682D+00
MO Center= -4.9D-01, 3.1D-02, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.388702 7 C s 176 7.589934 8 C px
117 -7.333787 6 C s 175 -7.315981 8 C s
437 7.168032 19 N s 149 6.455597 7 C pz
52 -6.202512 3 C pz 120 -6.217370 6 C pz
440 -5.817007 19 N pz 208 -5.750106 9 C s
Vector 287 Occ=0.000000D+00 E= 1.810679D+00
MO Center= 3.0D-01, 4.2D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.872714 7 C s 208 6.829462 9 C s
204 6.184475 9 C s 149 5.616191 7 C pz
118 -5.095871 6 C px 176 4.522914 8 C px
117 -3.573298 6 C s 175 -3.584707 8 C s
178 3.538750 8 C pz 147 -3.480249 7 C px
Vector 288 Occ=0.000000D+00 E= 1.830835D+00
MO Center= 3.4D-02, -3.6D-02, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.200071 13 N s 350 -7.171640 16 N s
176 -5.740129 8 C px 120 -5.387054 6 C pz
264 -5.335903 13 N px 267 -4.915602 13 N s
354 4.887060 16 N s 353 -4.302655 16 N pz
20 -3.940803 2 C s 78 3.942451 4 C s
Vector 289 Occ=0.000000D+00 E= 1.851033D+00
MO Center= -1.1D+00, 3.7D-02, 1.8D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.247668 2 C s 78 -10.257320 4 C s
50 -10.061478 3 C px 438 7.543160 19 N px
52 -6.224471 3 C pz 466 -5.545935 20 O s
495 5.544771 21 O s 263 5.286599 13 N s
350 -5.299300 16 N s 440 4.670349 19 N pz
Vector 290 Occ=0.000000D+00 E= 1.857621D+00
MO Center= -4.8D-01, -1.2D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.825409 19 N s 350 7.102153 16 N s
263 6.758138 13 N s 354 -4.895985 16 N s
146 -4.852471 7 C s 175 4.758114 8 C s
267 -4.731849 13 N s 117 4.698220 6 C s
204 4.402717 9 C s 441 -2.883398 19 N s
Vector 291 Occ=0.000000D+00 E= 1.866594D+00
MO Center= 3.4D-01, -1.1D-02, -4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 9.092227 13 N s 350 -8.786184 16 N s
50 3.860731 3 C px 81 3.699652 4 C pz
267 -3.629783 13 N s 354 3.431001 16 N s
21 3.278264 2 C px 52 2.437086 3 C pz
259 -2.244311 13 N s 346 2.182510 16 N s
Vector 292 Occ=0.000000D+00 E= 1.896294D+00
MO Center= -4.5D-01, 4.8D-02, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 19.949943 19 N s 146 12.992900 7 C s
350 -9.868040 16 N s 263 -9.818898 13 N s
208 -9.430910 9 C s 52 -7.993824 3 C pz
118 -6.670194 6 C px 440 -5.256950 19 N pz
176 5.082381 8 C px 441 -5.054894 19 N s
Vector 293 Occ=0.000000D+00 E= 1.920465D+00
MO Center= -4.3D-01, -9.5D-03, 7.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.494206 2 C s 78 -8.486637 4 C s
120 5.338090 6 C pz 50 -4.508076 3 C px
176 3.982330 8 C px 178 -3.979984 8 C pz
263 -3.431959 13 N s 350 3.417190 16 N s
94 2.839238 4 C dxz 52 -2.790815 3 C pz
Vector 294 Occ=0.000000D+00 E= 1.970585D+00
MO Center= -2.5D-01, -5.6D-02, 4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.359651 2 C s 78 10.362427 4 C s
117 -10.156824 6 C s 175 -10.160499 8 C s
49 -9.706620 3 C s 146 8.164459 7 C s
208 -6.214548 9 C s 149 6.083507 7 C pz
437 5.902726 19 N s 79 5.261515 4 C px
Vector 295 Occ=0.000000D+00 E= 1.995882D+00
MO Center= 1.1D-02, -2.9D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.549190 2 C s 78 -6.500168 4 C s
50 -4.232310 3 C px 118 -3.789615 6 C px
178 -3.751070 8 C pz 350 -3.286776 16 N s
263 3.189078 13 N s 34 3.070768 2 C dxx
94 -2.971570 4 C dxz 131 2.839847 6 C dxx
Vector 296 Occ=0.000000D+00 E= 1.999905D+00
MO Center= -1.8D-01, -3.8D-04, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.408368 19 N s 204 -4.803101 9 C s
263 -4.721468 13 N s 350 -4.654910 16 N s
200 4.330429 9 C s 208 -3.964536 9 C s
120 -3.579800 6 C pz 160 -3.211833 7 C dxx
165 -3.120857 7 C dzz 78 3.037634 4 C s
Vector 297 Occ=0.000000D+00 E= 2.040510D+00
MO Center= -1.2D-01, 1.3D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.555390 7 C s 208 -7.327881 9 C s
118 -5.627921 6 C px 178 4.976313 8 C pz
65 -4.741570 3 C dxz 36 -3.968851 2 C dxz
437 3.635718 19 N s 52 -3.537122 3 C pz
53 3.526439 3 C s 150 3.433300 7 C s
Vector 298 Occ=0.000000D+00 E= 2.049951D+00
MO Center= 4.5D-01, -6.7D-02, -7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.043170 2 C s 78 -9.047832 4 C s
120 6.080765 6 C pz 176 5.117264 8 C px
50 -4.589475 3 C px 263 -4.324272 13 N s
350 4.335430 16 N s 147 -3.800621 7 C px
178 -3.323614 8 C pz 52 -2.820267 3 C pz
Vector 299 Occ=0.000000D+00 E= 2.058900D+00
MO Center= -1.6D+00, 4.5D-02, 2.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 1.529360 19 N dyz 510 -1.323466 21 O dxy
55 1.256288 3 C py 481 1.195226 20 O dxy
437 1.152094 19 N s 443 -1.035485 19 N py
67 0.956696 3 C dyz 439 0.938931 19 N py
452 -0.943104 19 N dxy 49 -0.930624 3 C s
Vector 300 Occ=0.000000D+00 E= 2.079940D+00
MO Center= 6.9D-01, -5.7D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.139894 8 C pz 118 3.550936 6 C px
20 -3.135919 2 C s 78 3.126254 4 C s
147 3.060439 7 C px 133 2.136038 6 C dxz
120 -2.115855 6 C pz 149 1.900610 7 C pz
81 -1.868311 4 C pz 350 -1.769083 16 N s
Vector 301 Occ=0.000000D+00 E= 2.085183D+00
MO Center= 4.0D-01, -3.6D-02, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.702501 7 C s 65 3.284365 3 C dxz
117 -3.079340 6 C s 175 -3.079023 8 C s
36 2.504847 2 C dxz 441 -2.204780 19 N s
49 2.103136 3 C s 118 -1.916534 6 C px
92 1.792464 4 C dxx 2 -1.775775 1 H s
Vector 302 Occ=0.000000D+00 E= 2.117771D+00
MO Center= 2.2D-01, 6.6D-02, -3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.710908 2 C s 78 10.710291 4 C s
49 -8.135854 3 C s 437 -6.215969 19 N s
52 5.391172 3 C pz 117 -5.396786 6 C s
175 -5.400791 8 C s 65 -5.136380 3 C dxz
178 -4.568929 8 C pz 23 -4.439459 2 C pz
Vector 303 Occ=0.000000D+00 E= 2.132925D+00
MO Center= 2.2D-01, -5.7D-02, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.739986 13 N s 350 -7.741928 16 N s
2 -4.168042 1 H s 99 4.170716 5 H s
92 -3.934927 4 C dxx 117 -3.504185 6 C s
175 3.493877 8 C s 189 -3.398183 8 C dxx
39 3.201233 2 C dzz 36 3.140851 2 C dxz
Vector 304 Occ=0.000000D+00 E= 2.179445D+00
MO Center= -1.4D-01, -2.6D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -6.078537 3 C dxz 2 5.817179 1 H s
99 5.814743 5 H s 146 -5.749700 7 C s
92 -5.487503 4 C dxx 36 -5.411268 2 C dxz
441 4.842376 19 N s 49 -4.447845 3 C s
39 -4.195245 2 C dzz 68 4.075169 3 C dzz
Vector 305 Occ=0.000000D+00 E= 2.234954D+00
MO Center= -9.1D-01, 9.4D-03, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.172536 13 N s 354 -2.176582 16 N s
263 2.053880 13 N s 350 -1.932538 16 N s
452 -1.898162 19 N dxy 133 -1.824718 6 C dxz
189 1.812503 8 C dxx 296 -1.734377 14 O s
383 1.716040 17 O s 369 1.706371 16 N dzz
Vector 306 Occ=0.000000D+00 E= 2.245162D+00
MO Center= 5.2D-01, -3.7D-02, -9.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.515715 16 N s 263 6.467004 13 N s
204 -4.313354 9 C s 153 4.112376 7 C pz
208 3.797423 9 C s 367 -2.875016 16 N dyy
280 -2.804780 13 N dyy 346 -2.720007 16 N s
277 -2.697841 13 N dxx 259 -2.682784 13 N s
Vector 307 Occ=0.000000D+00 E= 2.268060D+00
MO Center= 6.3D-02, 2.3D-02, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.812495 2 C s 78 -4.801673 4 C s
117 3.285844 6 C s 175 -3.268347 8 C s
133 -2.683551 6 C dxz 120 2.649834 6 C pz
189 2.289634 8 C dxx 176 2.091828 8 C px
2 2.053200 1 H s 92 2.057577 4 C dxx
Vector 308 Occ=0.000000D+00 E= 2.283609D+00
MO Center= 3.2D-01, 6.9D-02, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -3.650899 13 N s 354 3.654822 16 N s
136 3.538593 6 C dzz 92 -3.163338 4 C dxx
189 -3.155716 8 C dxx 2 -3.133774 1 H s
99 3.127007 5 H s 39 2.949588 2 C dzz
364 -2.343620 16 N dxx 191 2.268073 8 C dxz
Vector 309 Occ=0.000000D+00 E= 2.318688D+00
MO Center= -6.6D-01, -5.5D-02, 1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.635431 9 C s 437 -7.139633 19 N s
146 -5.157313 7 C s 53 -4.425799 3 C s
150 -4.346887 7 C s 441 -4.227426 19 N s
153 3.524168 7 C pz 456 3.266209 19 N dzz
451 3.166881 19 N dxx 68 -2.830359 3 C dzz
Vector 310 Occ=0.000000D+00 E= 2.319817D+00
MO Center= 3.7D-01, -9.4D-02, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.787933 8 C px 267 -2.509323 13 N s
354 2.502436 16 N s 117 2.357321 6 C s
175 -2.367064 8 C s 124 2.223271 6 C pz
263 -2.171239 13 N s 350 2.157476 16 N s
191 -2.114899 8 C dxz 122 1.870855 6 C px
Vector 311 Occ=0.000000D+00 E= 2.413240D+00
MO Center= 2.0D-01, -2.3D-02, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.410296 7 C s 149 -6.423962 7 C pz
49 6.063365 3 C s 117 5.867815 6 C s
175 5.861269 8 C s 350 5.330909 16 N s
65 5.303487 3 C dxz 263 5.326249 13 N s
36 4.987198 2 C dxz 20 -4.925978 2 C s
Vector 312 Occ=0.000000D+00 E= 2.462330D+00
MO Center= 3.8D-01, 2.0D-01, -6.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.810808 7 C dxz 133 5.333021 6 C dxz
208 4.441016 9 C s 292 4.073611 14 O s
379 4.077148 17 O s 191 3.059413 8 C dxz
437 -2.992621 19 N s 194 -2.959510 8 C dzz
354 2.528203 16 N s 52 2.512836 3 C pz
Vector 313 Occ=0.000000D+00 E= 2.485568D+00
MO Center= 7.8D-01, -1.9D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.153430 13 N s 354 -5.150108 16 N s
321 5.009802 15 O s 408 -4.992542 18 O s
117 3.954494 6 C s 175 -3.971306 8 C s
292 3.784576 14 O s 379 -3.782400 17 O s
263 -3.606492 13 N s 350 3.594962 16 N s
Vector 314 Occ=0.000000D+00 E= 2.498827D+00
MO Center= -1.8D+00, 2.7D-02, 2.9D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.890217 19 N s 208 7.950896 9 C s
466 -6.973257 20 O s 495 -6.977621 21 O s
153 5.272007 7 C pz 441 -5.045346 19 N s
53 -4.261149 3 C s 496 -3.773390 21 O px
150 -3.621326 7 C s 151 -3.276054 7 C px
Vector 315 Occ=0.000000D+00 E= 2.515191D+00
MO Center= 3.7D-01, 5.2D-03, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.230314 7 C dxz 133 5.171278 6 C dxz
208 4.738543 9 C s 194 -4.223572 8 C dzz
36 -3.858467 2 C dxz 321 -3.634346 15 O s
408 -3.638626 18 O s 264 3.430623 13 N px
176 3.358712 8 C px 97 3.254987 4 C dzz
Vector 316 Occ=0.000000D+00 E= 2.522315D+00
MO Center= 6.8D-01, -2.7D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.088900 15 O s 408 5.094353 18 O s
292 -3.412839 14 O s 379 -3.416752 17 O s
266 2.948439 13 N pz 352 2.859980 16 N py
265 2.810126 13 N py 353 2.390471 16 N pz
411 2.202018 18 O pz 325 2.033653 15 O s
Vector 317 Occ=0.000000D+00 E= 2.533908D+00
MO Center= 5.3D-01, 9.2D-02, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 5.669093 14 O s 379 -5.662922 17 O s
321 -4.675185 15 O s 408 4.659538 18 O s
266 -3.828591 13 N pz 352 3.468503 16 N py
265 -3.308609 13 N py 351 -3.209073 16 N px
325 -2.873348 15 O s 412 2.864197 18 O s
Vector 318 Occ=0.000000D+00 E= 2.559111D+00
MO Center= -1.7D+00, 3.6D-02, 2.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 -8.758403 20 O s 495 8.742613 21 O s
438 8.339866 19 N px 50 -6.930551 3 C px
20 5.438400 2 C s 78 -5.444069 4 C s
440 5.164582 19 N pz 496 4.502351 21 O px
52 -4.286381 3 C pz 469 4.033915 20 O pz
Vector 319 Occ=0.000000D+00 E= 2.596463D+00
MO Center= -1.7D-01, 1.5D-02, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.721884 9 C s 153 3.235150 7 C pz
321 2.759198 15 O s 408 2.765976 18 O s
53 -2.453352 3 C s 150 -2.388933 7 C s
379 -2.116697 17 O s 78 2.101548 4 C s
20 2.090661 2 C s 292 -2.092240 14 O s
Vector 320 Occ=0.000000D+00 E= 2.629816D+00
MO Center= 6.4D-01, -6.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 4.470317 16 N s 267 4.434554 13 N s
146 -2.985847 7 C s 379 2.417092 17 O s
292 2.399559 14 O s 437 -2.068518 19 N s
194 -1.980671 8 C dzz 412 -1.950588 18 O s
325 -1.934474 15 O s 264 -1.810735 13 N px
Vector 321 Occ=0.000000D+00 E= 2.635289D+00
MO Center= 5.7D-01, -1.7D-02, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.615379 13 N s 354 -5.592358 16 N s
147 4.139210 7 C px 178 3.053546 8 C pz
120 -2.803408 6 C pz 149 2.547295 7 C pz
325 -2.146983 15 O s 412 2.137469 18 O s
20 -2.119669 2 C s 78 2.111472 4 C s
Vector 322 Occ=0.000000D+00 E= 2.666085D+00
MO Center= -7.9D-01, 6.8D-02, 1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.238598 2 C dxz 438 -3.500740 19 N px
466 3.186246 20 O s 495 -3.193369 21 O s
65 3.042129 3 C dxz 68 3.040533 3 C dzz
63 -3.022335 3 C dxx 50 2.967150 3 C px
92 -2.924887 4 C dxx 16 2.605164 2 C s
Vector 323 Occ=0.000000D+00 E= 2.719829D+00
MO Center= -1.6D+00, 4.7D-02, 2.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.081027 19 N s 146 5.000944 7 C s
49 -4.220164 3 C s 437 4.149644 19 N s
149 3.746231 7 C pz 453 3.655724 19 N dxz
65 -3.618630 3 C dxz 118 -3.410534 6 C px
176 3.307764 8 C px 470 -3.297944 20 O s
Vector 324 Occ=0.000000D+00 E= 2.794752D+00
MO Center= 1.2D+00, -9.0D-02, -1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.035134 2 C s 78 9.037881 4 C s
117 -5.882968 6 C s 175 -5.867803 8 C s
23 -4.648290 2 C pz 52 4.454141 3 C pz
437 -4.280863 19 N s 49 -4.244054 3 C s
79 4.044616 4 C px 120 -3.672494 6 C pz
Vector 325 Occ=0.000000D+00 E= 2.811479D+00
MO Center= -4.6D-01, 2.5D-02, 7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.681973 13 N s 354 -1.683630 16 N s
412 1.246124 18 O s 325 -1.231896 15 O s
18 -1.223329 2 C py 76 1.224082 4 C py
263 1.154144 13 N s 350 -1.141950 16 N s
180 -1.038607 8 C px 81 1.023894 4 C pz
Vector 326 Occ=0.000000D+00 E= 2.834598D+00
MO Center= 1.0D+00, 1.5D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.322042 11 H s 245 -3.219382 12 H s
205 3.003452 9 C px 147 -2.174260 7 C px
379 -2.005123 17 O s 207 1.878889 9 C pz
118 -1.741803 6 C px 292 1.725597 14 O s
351 -1.690414 16 N px 350 -1.668792 16 N s
Vector 327 Occ=0.000000D+00 E= 2.836098D+00
MO Center= -1.3D-01, -1.0D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.528356 7 C s 20 -2.182939 2 C s
78 -2.101130 4 C s 178 1.978669 8 C pz
292 -1.903973 14 O s 118 -1.881792 6 C px
149 1.648566 7 C pz 379 -1.625410 17 O s
321 1.530345 15 O s 204 1.488839 9 C s
Vector 328 Occ=0.000000D+00 E= 2.889709D+00
MO Center= 2.7D-01, -8.0D-03, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.937915 13 N s 354 2.936612 16 N s
325 -2.656326 15 O s 412 -2.656287 18 O s
20 -2.408073 2 C s 78 -2.407217 4 C s
204 2.332730 9 C s 49 2.090250 3 C s
52 -1.347768 3 C pz 144 1.333003 7 C py
Vector 329 Occ=0.000000D+00 E= 2.930605D+00
MO Center= 3.9D-01, 4.8D-02, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.189058 13 N s 354 -2.182750 16 N s
20 -1.639978 2 C s 78 1.625079 4 C s
325 -1.589223 15 O s 412 1.584091 18 O s
178 1.455092 8 C pz 147 1.329251 7 C px
50 1.304793 3 C px 235 1.162397 11 H s
Vector 330 Occ=0.000000D+00 E= 2.981060D+00
MO Center= -4.4D-01, 3.8D-02, 7.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.899927 2 C s 78 -6.888772 4 C s
79 -5.326938 4 C px 176 4.441546 8 C px
2 4.357336 1 H s 99 -4.357668 5 H s
23 -4.180670 2 C pz 117 3.948736 6 C s
175 -3.957743 8 C s 470 -3.668979 20 O s
Vector 331 Occ=0.000000D+00 E= 3.027475D+00
MO Center= -6.1D-02, 2.0D-03, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 2.077012 19 N px 470 -1.794069 20 O s
499 1.796651 21 O s 191 -1.613037 8 C dxz
292 -1.555184 14 O s 379 1.556451 17 O s
178 1.544482 8 C pz 120 -1.505368 6 C pz
20 -1.438450 2 C s 78 1.445043 4 C s
Vector 332 Occ=0.000000D+00 E= 3.060787D+00
MO Center= 8.5D-01, 1.9D-02, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.634963 9 C s 20 -5.985017 2 C s
78 -5.989662 4 C s 267 -5.098031 13 N s
354 -5.066847 16 N s 150 -4.960728 7 C s
53 -4.915806 3 C s 117 4.415150 6 C s
175 4.417845 8 C s 153 3.799279 7 C pz
Vector 333 Occ=0.000000D+00 E= 3.076987D+00
MO Center= -8.3D-02, 1.8D-02, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.023837 7 C py 55 0.988032 3 C py
117 -0.986709 6 C s 175 -0.983135 8 C s
152 -0.969691 7 C py 93 -0.916835 4 C dxy
47 0.886522 3 C py 26 -0.822835 2 C py
84 -0.826839 4 C py 20 0.806812 2 C s
Vector 334 Occ=0.000000D+00 E= 3.080199D+00
MO Center= 2.5D-01, -3.6D-03, -4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.265818 16 N s 267 5.229116 13 N s
412 3.652642 18 O s 325 -3.628019 15 O s
383 2.471268 17 O s 296 -2.456172 14 O s
408 -2.383695 18 O s 321 2.367528 15 O s
180 -2.189303 8 C px 263 1.796563 13 N s
Vector 335 Occ=0.000000D+00 E= 3.137068D+00
MO Center= 6.9D-01, -6.1D-02, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 6.168102 9 C s 208 3.254360 9 C s
149 3.061519 7 C pz 175 2.696399 8 C s
20 -2.679622 2 C s 78 -2.631696 4 C s
117 2.584642 6 C s 146 1.998836 7 C s
118 -1.958653 6 C px 325 -1.959489 15 O s
Vector 336 Occ=0.000000D+00 E= 3.139707D+00
MO Center= 6.8D-01, -5.6D-02, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -5.265041 18 O s 325 5.212451 15 O s
117 4.951255 6 C s 175 -4.890500 8 C s
408 4.220011 18 O s 321 -4.175105 15 O s
147 3.611003 7 C px 178 3.207396 8 C pz
118 3.117021 6 C px 21 -2.497485 2 C px
Vector 337 Occ=0.000000D+00 E= 3.143812D+00
MO Center= 5.3D-01, -9.9D-02, -8.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.741196 19 N s 208 5.000070 9 C s
146 3.498051 7 C s 204 -3.391503 9 C s
470 -3.089662 20 O s 499 -3.070765 21 O s
153 3.007923 7 C pz 225 2.851964 10 H s
150 -2.606531 7 C s 53 -2.323889 3 C s
Vector 338 Occ=0.000000D+00 E= 3.160192D+00
MO Center= -4.3D-01, 6.3D-03, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.546694 19 N s 149 -3.691018 7 C pz
204 -3.572236 9 C s 117 3.385033 6 C s
175 3.385591 8 C s 499 -3.276816 21 O s
470 -3.258356 20 O s 146 -2.648474 7 C s
133 -2.536143 6 C dxz 162 -2.517299 7 C dxz
Vector 339 Occ=0.000000D+00 E= 3.192393D+00
MO Center= 3.9D-01, 6.4D-03, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.774812 7 C s 204 3.550964 9 C s
149 3.496521 7 C pz 441 3.354628 19 N s
225 -2.863023 10 H s 147 -2.191952 7 C px
470 -2.151785 20 O s 499 -2.099333 21 O s
153 2.046994 7 C pz 133 -1.891643 6 C dxz
Vector 340 Occ=0.000000D+00 E= 3.194683D+00
MO Center= 3.8D-01, 5.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.671397 14 O s 383 9.659855 17 O s
292 -7.653583 14 O s 379 -7.646284 17 O s
267 -5.177354 13 N s 354 -5.163164 16 N s
441 4.457499 19 N s 325 -3.971340 15 O s
412 -3.973652 18 O s 270 -3.484829 13 N pz
Vector 341 Occ=0.000000D+00 E= 3.205253D+00
MO Center= 3.0D-02, 5.1D-01, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.084557 14 O s 383 -9.096618 17 O s
292 -7.825839 14 O s 379 7.827774 17 O s
267 -5.186471 13 N s 354 5.201972 16 N s
270 -3.995387 13 N pz 355 -3.847247 16 N px
356 3.492912 16 N py 470 -3.258462 20 O s
Vector 342 Occ=0.000000D+00 E= 3.232001D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.443209 15 O s 412 6.447573 18 O s
321 -5.652406 15 O s 408 -5.648016 18 O s
267 -5.033571 13 N s 354 -5.011930 16 N s
146 3.185255 7 C s 204 3.109704 9 C s
208 -2.689264 9 C s 149 2.603950 7 C pz
Vector 343 Occ=0.000000D+00 E= 3.244581D+00
MO Center= -9.8D-01, -4.2D-04, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 11.163804 20 O s 499 -11.206067 21 O s
442 -8.095431 19 N px 495 7.417130 21 O s
466 -7.374545 20 O s 444 -5.005347 19 N pz
25 -3.426900 2 C px 85 -3.261325 4 C pz
325 3.012145 15 O s 412 -3.015541 18 O s
Vector 344 Occ=0.000000D+00 E= 3.250689D+00
MO Center= -4.9D-01, 4.8D-02, 8.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.727760 20 O s 499 -8.507592 21 O s
466 -6.510147 20 O s 495 6.245928 21 O s
442 -5.957469 19 N px 296 4.131921 14 O s
383 -4.027158 17 O s 444 -3.722818 19 N pz
175 -3.550658 8 C s 117 3.483332 6 C s
Vector 345 Occ=0.000000D+00 E= 3.251264D+00
MO Center= -3.1D-01, 2.8D-02, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.482027 3 C s 441 3.488366 19 N s
495 3.198461 21 O s 412 2.731991 18 O s
466 2.701767 20 O s 499 -2.713600 21 O s
408 -2.483397 18 O s 325 2.412518 15 O s
321 -2.288618 15 O s 146 -2.147476 7 C s
Vector 346 Occ=0.000000D+00 E= 3.263807D+00
MO Center= -5.2D-01, 4.6D-02, 8.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.071211 4 C s 20 3.932366 2 C s
49 -3.169353 3 C s 175 -2.423783 8 C s
117 -2.382876 6 C s 208 2.320666 9 C s
153 2.279217 7 C pz 85 2.097850 4 C pz
124 -2.055451 6 C pz 150 -1.843745 7 C s
Vector 347 Occ=0.000000D+00 E= 3.264214D+00
MO Center= 2.0D-01, -4.8D-02, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -3.591561 21 O s 470 3.360970 20 O s
442 -2.677882 19 N px 408 2.439105 18 O s
412 -2.391353 18 O s 321 -2.195188 15 O s
325 2.138020 15 O s 495 2.100175 21 O s
466 -1.885849 20 O s 25 -1.698495 2 C px
Vector 348 Occ=0.000000D+00 E= 3.278689D+00
MO Center= 8.9D-01, -1.4D-01, -1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.987575 15 O s 412 -7.981311 18 O s
321 -6.490118 15 O s 408 6.486933 18 O s
267 -5.778324 13 N s 354 5.771312 16 N s
117 -4.723178 6 C s 175 4.713950 8 C s
147 -4.189116 7 C px 180 3.522712 8 C px
Vector 349 Occ=0.000000D+00 E= 3.289486D+00
MO Center= -6.5D-01, 3.2D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 12.265754 19 N s 208 7.572478 9 C s
20 -6.781024 2 C s 78 -6.788752 4 C s
470 -5.767194 20 O s 499 -5.768410 21 O s
204 5.404455 9 C s 466 5.160584 20 O s
495 5.165886 21 O s 56 -4.403033 3 C pz
Vector 350 Occ=0.000000D+00 E= 3.318574D+00
MO Center= 3.9D-01, -1.6D-02, -6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.049576 6 C s 175 -5.027751 8 C s
20 -3.688057 2 C s 78 3.667295 4 C s
296 -2.896895 14 O s 383 2.910046 17 O s
147 2.708910 7 C px 408 2.367033 18 O s
412 -2.363313 18 O s 321 -2.339577 15 O s
Vector 351 Occ=0.000000D+00 E= 3.347385D+00
MO Center= 1.1D+00, -2.8D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.686002 15 O s 408 5.679784 18 O s
175 4.820170 8 C s 117 4.795583 6 C s
325 -4.811300 15 O s 412 -4.809520 18 O s
225 4.607000 10 H s 49 4.504621 3 C s
78 -4.384890 4 C s 20 -4.348521 2 C s
Vector 352 Occ=0.000000D+00 E= 3.355155D+00
MO Center= 2.9D-01, 2.8D-02, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.918989 2 C s 78 6.921016 4 C s
49 -5.848250 3 C s 117 -5.722308 6 C s
175 -5.705998 8 C s 441 -5.549700 19 N s
146 5.127225 7 C s 79 3.490830 4 C px
56 3.017320 3 C pz 23 -2.887585 2 C pz
Vector 353 Occ=0.000000D+00 E= 3.381777D+00
MO Center= 8.7D-02, -3.0D-02, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -8.221281 7 C s 49 8.129874 3 C s
204 5.664789 9 C s 208 4.819582 9 C s
20 -3.758795 2 C s 78 -3.721936 4 C s
441 -2.912876 19 N s 53 -2.611412 3 C s
79 -2.251022 4 C px 45 -1.932096 3 C s
Vector 354 Occ=0.000000D+00 E= 3.404431D+00
MO Center= -5.4D-02, 1.8D-02, -5.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.731273 3 C px 81 3.725857 4 C pz
78 3.664913 4 C s 52 3.193120 3 C pz
49 -2.882760 3 C s 118 -2.782579 6 C px
146 2.644089 7 C s 21 2.564846 2 C px
178 -1.893394 8 C pz 175 -1.734893 8 C s
Vector 355 Occ=0.000000D+00 E= 3.404680D+00
MO Center= 7.8D-02, 2.1D-02, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.593668 3 C s 146 -11.569687 7 C s
20 -7.090580 2 C s 204 6.822779 9 C s
208 6.550570 9 C s 78 -6.141894 4 C s
21 3.954016 2 C px 79 -3.716750 4 C px
354 3.366754 16 N s 267 3.256832 13 N s
Vector 356 Occ=0.000000D+00 E= 3.440357D+00
MO Center= -4.2D-01, 3.5D-02, 6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.129657 2 C s 78 -6.119711 4 C s
117 3.474313 6 C s 175 -3.477915 8 C s
470 3.211092 20 O s 499 -3.218092 21 O s
466 -2.815141 20 O s 495 2.820772 21 O s
180 2.798200 8 C px 25 -2.783364 2 C px
Vector 357 Occ=0.000000D+00 E= 3.445386D+00
MO Center= 9.9D-02, 3.3D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.585990 3 C px 81 3.068847 4 C pz
21 2.727936 2 C px 178 -2.459689 8 C pz
117 2.420008 6 C s 175 -2.395204 8 C s
52 2.204614 3 C pz 118 -2.123988 6 C px
267 1.820025 13 N s 296 -1.803013 14 O s
Vector 358 Occ=0.000000D+00 E= 3.470987D+00
MO Center= -8.9D-02, 5.7D-02, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.424946 3 C px 20 -4.112792 2 C s
23 -4.132207 2 C pz 78 4.090956 4 C s
438 -3.378457 19 N px 52 3.341439 3 C pz
117 3.336321 6 C s 175 -3.350528 8 C s
79 -3.145730 4 C px 81 2.974782 4 C pz
Vector 359 Occ=0.000000D+00 E= 3.483001D+00
MO Center= 4.9D-01, -4.8D-03, -7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.281452 9 C s 146 -4.566475 7 C s
149 3.175200 7 C pz 49 2.275302 3 C s
437 2.198034 19 N s 52 -2.159801 3 C pz
147 -2.014063 7 C px 142 1.499998 7 C s
191 -1.490615 8 C dxz 267 1.442425 13 N s
Vector 360 Occ=0.000000D+00 E= 3.494708D+00
MO Center= 2.1D-02, 3.2D-02, -3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -13.731529 3 C s 20 12.611656 2 C s
78 12.612040 4 C s 117 -11.650401 6 C s
175 -11.662914 8 C s 146 10.095525 7 C s
52 7.199864 3 C pz 79 7.188344 4 C px
208 6.546556 9 C s 23 -6.176561 2 C pz
Vector 361 Occ=0.000000D+00 E= 3.537436D+00
MO Center= 1.4D-01, 3.8D-02, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.120670 6 C s 175 -3.106886 8 C s
20 2.421289 2 C s 78 -2.426357 4 C s
120 1.521768 6 C pz 23 -1.514101 2 C pz
39 1.327527 2 C dzz 94 1.271506 4 C dxz
176 1.154621 8 C px 79 -1.136946 4 C px
Vector 362 Occ=0.000000D+00 E= 3.541707D+00
MO Center= 3.1D-01, -1.3D-02, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.273036 6 C s 175 6.267703 8 C s
208 -6.279597 9 C s 204 -5.554039 9 C s
149 -4.978748 7 C pz 146 -4.442638 7 C s
20 -4.034023 2 C s 78 -4.011725 4 C s
437 3.321200 19 N s 176 -3.286577 8 C px
Vector 363 Occ=0.000000D+00 E= 3.551472D+00
MO Center= 3.1D-02, -1.1D-02, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.931501 9 C s 204 4.515349 9 C s
149 3.196958 7 C pz 53 -2.717136 3 C s
150 -2.669455 7 C s 153 2.655272 7 C pz
78 2.573769 4 C s 20 2.553844 2 C s
175 -2.436579 8 C s 49 -2.407829 3 C s
Vector 364 Occ=0.000000D+00 E= 3.559351D+00
MO Center= 4.8D-02, 4.4D-02, -7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.553514 14 O s 379 -1.550188 17 O s
267 1.241844 13 N s 245 1.223330 12 H s
354 -1.207551 16 N s 205 -1.200572 9 C px
235 -1.201275 11 H s 64 -1.163600 3 C dxy
201 -1.015739 9 C px 161 -0.964657 7 C dxy
Vector 365 Occ=0.000000D+00 E= 3.562972D+00
MO Center= 4.3D-01, 4.0D-02, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.766789 7 C pz 204 7.130740 9 C s
117 -6.569034 6 C s 175 -6.575149 8 C s
20 6.012584 2 C s 78 6.026578 4 C s
176 5.208387 8 C px 147 -4.799583 7 C px
120 -4.603515 6 C pz 49 -4.400291 3 C s
Vector 366 Occ=0.000000D+00 E= 3.589384D+00
MO Center= -1.4D-01, 3.8D-02, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.165950 3 C s 20 -3.380619 2 C s
78 -3.370330 4 C s 117 2.156885 6 C s
175 2.138614 8 C s 149 -1.923764 7 C pz
325 1.917059 15 O s 412 1.907482 18 O s
79 -1.718940 4 C px 120 1.659499 6 C pz
Vector 367 Occ=0.000000D+00 E= 3.611705D+00
MO Center= 3.3D-01, -1.1D-02, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.658802 6 C s 175 -2.653758 8 C s
147 2.352693 7 C px 78 -1.899729 4 C s
292 1.886230 14 O s 379 -1.884018 17 O s
20 1.870948 2 C s 149 1.437317 7 C pz
2 -1.411717 1 H s 99 1.410538 5 H s
Vector 368 Occ=0.000000D+00 E= 3.615037D+00
MO Center= 4.2D-01, 6.1D-02, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.662832 3 C s 204 -4.796283 9 C s
20 -4.724105 2 C s 78 -4.716309 4 C s
149 -3.516557 7 C pz 208 -3.107919 9 C s
21 2.758910 2 C px 225 2.639140 10 H s
52 -2.618402 3 C pz 206 2.407683 9 C py
Vector 369 Occ=0.000000D+00 E= 3.659650D+00
MO Center= 1.2D-01, 1.8D-02, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.309050 6 C s 175 7.321758 8 C s
208 -6.878545 9 C s 149 -6.220316 7 C pz
204 -5.655388 9 C s 20 -5.374899 2 C s
78 -5.369073 4 C s 146 -5.191749 7 C s
120 4.775112 6 C pz 176 -4.705254 8 C px
Vector 370 Occ=0.000000D+00 E= 3.681413D+00
MO Center= 6.5D-01, 2.0D-03, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.701620 9 C px 325 -2.511668 15 O s
412 2.509564 18 O s 235 2.219080 11 H s
245 -2.207012 12 H s 270 -2.028907 13 N pz
219 1.978850 9 C dxy 355 -1.725440 16 N px
207 1.677183 9 C pz 201 1.611363 9 C px
Vector 371 Occ=0.000000D+00 E= 3.686637D+00
MO Center= 8.2D-02, 3.3D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.493187 7 C s 117 -7.428862 6 C s
175 -7.430752 8 C s 20 5.184713 2 C s
78 5.204856 4 C s 208 -4.855606 9 C s
49 -3.000673 3 C s 149 2.994389 7 C pz
176 2.942788 8 C px 23 -2.922942 2 C pz
Vector 372 Occ=0.000000D+00 E= 3.711858D+00
MO Center= 6.9D-01, 2.3D-02, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.251447 13 N s 354 -3.256982 16 N s
235 2.210769 11 H s 245 -2.213783 12 H s
180 -2.183367 8 C px 20 -2.135154 2 C s
78 2.099560 4 C s 122 -1.978817 6 C px
131 -1.973783 6 C dxx 120 -1.805480 6 C pz
Vector 373 Occ=0.000000D+00 E= 3.775757D+00
MO Center= -1.2D+00, 4.0D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.347769 7 C s 175 -4.158217 8 C s
117 -4.108437 6 C s 20 3.247611 2 C s
208 -3.163319 9 C s 78 3.022816 4 C s
49 -2.450988 3 C s 79 1.820765 4 C px
53 1.710473 3 C s 441 -1.709265 19 N s
Vector 374 Occ=0.000000D+00 E= 3.781549D+00
MO Center= 3.5D-01, 3.5D-02, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.111175 4 C s 20 2.902489 2 C s
178 -2.566427 8 C pz 118 -2.272844 6 C px
147 -1.665822 7 C px 97 -1.635135 4 C dzz
2 -1.582838 1 H s 99 1.525017 5 H s
412 -1.514602 18 O s 193 1.505018 8 C dyz
Vector 375 Occ=0.000000D+00 E= 3.811854D+00
MO Center= 2.2D-01, 4.5D-02, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -4.704883 4 C s 20 4.665637 2 C s
147 -4.329953 7 C px 178 -4.145473 8 C pz
118 -3.768781 6 C px 149 -2.733082 7 C pz
50 -2.681110 3 C px 34 2.441020 2 C dxx
97 -2.135590 4 C dzz 354 -2.125472 16 N s
Vector 376 Occ=0.000000D+00 E= 3.814885D+00
MO Center= 5.7D-01, 2.0D-02, -9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.123106 7 C s 117 -5.524875 6 C s
175 -5.527944 8 C s 149 5.112106 7 C pz
118 -4.296524 6 C px 153 -3.701381 7 C pz
176 3.249878 8 C px 147 -3.189729 7 C px
178 3.101207 8 C pz 204 2.851493 9 C s
Vector 377 Occ=0.000000D+00 E= 3.831547D+00
MO Center= -5.3D-03, 2.0D-03, 1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.444923 4 C dxz 63 2.326866 3 C dxx
65 -2.319609 3 C dxz 68 -2.323446 3 C dzz
442 -2.056955 19 N px 21 1.869045 2 C px
17 1.838853 2 C px 470 1.819560 20 O s
499 -1.820699 21 O s 81 1.643327 4 C pz
Vector 378 Occ=0.000000D+00 E= 3.879400D+00
MO Center= 5.8D-01, -2.0D-02, -9.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.169996 7 C s 49 -7.360610 3 C s
117 -7.168437 6 C s 175 -7.156267 8 C s
20 7.114765 2 C s 78 7.117671 4 C s
208 -4.172323 9 C s 79 3.528715 4 C px
23 -3.358721 2 C pz 52 2.634203 3 C pz
Vector 379 Occ=0.000000D+00 E= 3.908056D+00
MO Center= 1.3D+00, 1.4D-01, -2.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -4.612777 8 C s 117 4.586208 6 C s
147 3.823831 7 C px 118 3.313212 6 C px
178 2.788791 8 C pz 20 2.645286 2 C s
78 -2.620343 4 C s 149 2.374204 7 C pz
50 -1.937285 3 C px 176 1.842027 8 C px
Vector 380 Occ=0.000000D+00 E= 3.929747D+00
MO Center= 8.2D-02, 1.6D-02, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 17.786665 7 C s 117 -15.845508 6 C s
175 -15.841493 8 C s 49 -13.488338 3 C s
20 10.987371 2 C s 78 10.989276 4 C s
149 7.721573 7 C pz 208 7.234613 9 C s
176 5.334694 8 C px 133 -4.787014 6 C dxz
Vector 381 Occ=0.000000D+00 E= 3.946164D+00
MO Center= -6.1D-01, 2.4D-02, 9.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -1.027430 6 C s 175 -1.027864 8 C s
20 0.945463 2 C s 78 0.948828 4 C s
103 -0.827814 5 H py 6 -0.821474 1 H py
9 0.737559 1 H py 106 0.731851 5 H py
152 -0.684505 7 C py 93 0.597448 4 C dxy
Vector 382 Occ=0.000000D+00 E= 3.948896D+00
MO Center= -6.2D-01, 5.1D-02, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.798601 1 H py 103 -0.794477 5 H py
93 0.788387 4 C dxy 9 -0.732699 1 H py
106 0.724270 5 H py 87 -0.686768 4 C dxy
38 0.674709 2 C dyz 118 0.664629 6 C px
50 -0.611182 3 C px 32 -0.584264 2 C dyz
Vector 383 Occ=0.000000D+00 E= 3.989987D+00
MO Center= 1.1D+00, -3.2D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.958751 2 C s 78 9.962593 4 C s
117 -9.992095 6 C s 175 -9.991183 8 C s
49 -9.489839 3 C s 146 8.526194 7 C s
208 7.289506 9 C s 149 4.793436 7 C pz
176 4.725529 8 C px 120 -4.391987 6 C pz
Vector 384 Occ=0.000000D+00 E= 3.999214D+00
MO Center= 3.4D-01, 6.7D-02, -5.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.164970 2 C s 78 -4.134682 4 C s
147 -3.477770 7 C px 178 -3.003990 8 C pz
191 2.628398 8 C dxz 118 -2.273418 6 C px
120 2.160190 6 C pz 149 -2.151286 7 C pz
94 2.086435 4 C dxz 131 -1.874919 6 C dxx
Vector 385 Occ=0.000000D+00 E= 4.007666D+00
MO Center= 2.9D-01, 5.5D-02, -4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.397027 3 C s 20 -9.712908 2 C s
78 -9.724455 4 C s 117 5.166297 6 C s
175 5.165752 8 C s 65 -4.427895 3 C dxz
79 -3.261895 4 C px 23 3.229932 2 C pz
45 -2.840071 3 C s 36 -2.807887 2 C dxz
Vector 386 Occ=0.000000D+00 E= 4.040046D+00
MO Center= 3.6D-01, 1.2D-01, -5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.991815 7 C s 117 -2.201226 6 C s
175 -2.196124 8 C s 65 -2.141906 3 C dxz
162 -1.990913 7 C dxz 208 1.862837 9 C s
21 -1.689051 2 C px 81 1.663706 4 C pz
118 -1.571198 6 C px 124 1.422347 6 C pz
Vector 387 Occ=0.000000D+00 E= 4.049848D+00
MO Center= 5.0D-01, 1.9D-01, -8.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.612812 2 C s 78 -7.614205 4 C s
117 4.352242 6 C s 175 -4.349911 8 C s
50 -3.678002 3 C px 52 -2.276336 3 C pz
16 -2.238861 2 C s 74 2.239935 4 C s
92 1.927796 4 C dxx 36 -1.907986 2 C dxz
Vector 388 Occ=0.000000D+00 E= 4.083522D+00
MO Center= 4.3D-01, 4.8D-02, -7.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.438027 7 C s 117 6.275405 6 C s
175 6.260091 8 C s 20 -5.221654 2 C s
78 -5.218267 4 C s 149 -4.392636 7 C pz
176 -4.136102 8 C px 120 3.563460 6 C pz
49 3.289077 3 C s 162 2.969300 7 C dxz
Vector 389 Occ=0.000000D+00 E= 4.109283D+00
MO Center= 2.0D-01, 8.9D-02, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.089308 2 C s 78 -5.099077 4 C s
2 4.502111 1 H s 99 -4.505104 5 H s
92 4.353063 4 C dxx 36 -3.936319 2 C dxz
39 -3.161095 2 C dzz 16 -3.061309 2 C s
74 3.061550 4 C s 267 -2.289714 13 N s
Vector 390 Occ=0.000000D+00 E= 4.130993D+00
MO Center= 1.5D+00, 3.6D-01, -2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.444948 7 C s 49 -2.897248 3 C s
117 -2.849005 6 C s 175 -2.843918 8 C s
208 2.750479 9 C s 20 2.369695 2 C s
78 2.358779 4 C s 45 1.550886 3 C s
97 -1.519994 4 C dzz 16 -1.457803 2 C s
Vector 391 Occ=0.000000D+00 E= 4.152459D+00
MO Center= -7.8D-02, 3.9D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -5.575286 2 C s 78 -5.577232 4 C s
16 5.387198 2 C s 74 5.387825 4 C s
49 5.036359 3 C s 92 4.999251 4 C dxx
39 4.814599 2 C dzz 2 -4.077371 1 H s
99 -4.083347 5 H s 68 -3.754202 3 C dzz
Vector 392 Occ=0.000000D+00 E= 4.175128D+00
MO Center= 5.2D-01, -7.5D-03, -8.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.953942 6 C s 175 -3.955047 8 C s
36 3.216862 2 C dxz 118 3.151217 6 C px
178 3.133592 8 C pz 133 2.742422 6 C dxz
147 2.439361 7 C px 2 -2.371118 1 H s
99 2.365435 5 H s 92 -2.046560 4 C dxx
Vector 393 Occ=0.000000D+00 E= 4.203853D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.870000 6 C s 175 -4.860792 8 C s
147 2.671334 7 C px 20 2.186985 2 C s
78 -2.177628 4 C s 205 -2.017772 9 C px
149 1.648288 7 C pz 207 -1.248661 9 C pz
176 1.186175 8 C px 118 1.166688 6 C px
Vector 394 Occ=0.000000D+00 E= 4.213128D+00
MO Center= -4.6D-03, 3.3D-02, 1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.800029 3 C s 146 5.220121 7 C s
208 4.809608 9 C s 117 -3.926431 6 C s
175 -3.934262 8 C s 142 -2.971889 7 C s
113 2.362541 6 C s 171 2.363514 8 C s
160 -2.339218 7 C dxx 150 -2.074399 7 C s
Vector 395 Occ=0.000000D+00 E= 4.232942D+00
MO Center= 4.2D-01, -3.6D-02, -6.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 4.725184 4 C pz 178 -4.697257 8 C pz
118 -4.462279 6 C px 21 4.111320 2 C px
117 3.197555 6 C s 175 -3.203114 8 C s
147 -3.181234 7 C px 50 3.093817 3 C px
133 -2.904958 6 C dxz 191 2.640836 8 C dxz
Vector 396 Occ=0.000000D+00 E= 4.259717D+00
MO Center= 9.5D-01, -4.5D-02, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.800290 9 C s 146 -4.137975 7 C s
204 3.606910 9 C s 150 -2.220609 7 C s
53 -1.760350 3 C s 149 -1.750348 7 C pz
176 -1.550896 8 C px 65 1.512485 3 C dxz
226 -1.496634 10 H s 263 1.466873 13 N s
Vector 397 Occ=0.000000D+00 E= 4.287342D+00
MO Center= -2.0D-01, 3.9D-02, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.339480 3 C px 147 -3.022320 7 C px
133 2.774416 6 C dxz 81 2.757269 4 C pz
178 -2.624451 8 C pz 118 -2.453735 6 C px
21 2.405729 2 C px 52 2.066262 3 C pz
78 1.911826 4 C s 20 -1.897138 2 C s
Vector 398 Occ=0.000000D+00 E= 4.351258D+00
MO Center= -2.5D-01, 2.1D-02, 4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.707345 9 C s 65 -4.754885 3 C dxz
146 -4.031395 7 C s 49 3.847851 3 C s
178 -3.725506 8 C pz 53 -3.674644 3 C s
117 -3.606247 6 C s 175 -3.608382 8 C s
150 -3.551102 7 C s 153 3.379212 7 C pz
Vector 399 Occ=0.000000D+00 E= 4.403024D+00
MO Center= -3.5D-01, 9.5D-03, 5.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -1.783017 19 N px 36 1.693924 2 C dxz
117 1.679044 6 C s 175 -1.683334 8 C s
131 -1.636824 6 C dxx 470 1.574975 20 O s
499 -1.575796 21 O s 194 1.382712 8 C dzz
113 -1.360792 6 C s 171 1.360047 8 C s
Vector 400 Occ=0.000000D+00 E= 4.417375D+00
MO Center= 4.7D-01, 4.1D-02, -7.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -3.717504 9 C s 65 3.602862 3 C dxz
97 -3.070922 4 C dzz 36 3.031883 2 C dxz
45 2.611822 3 C s 142 -2.614695 7 C s
149 -2.498439 7 C pz 34 -2.371170 2 C dxx
63 2.374510 3 C dxx 131 2.218679 6 C dxx
Vector 401 Occ=0.000000D+00 E= 4.471910D+00
MO Center= 6.7D-01, 4.5D-02, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 7.916777 7 C s 208 4.989329 9 C s
162 -4.458096 7 C dxz 49 -3.811378 3 C s
117 -3.302215 6 C s 175 -3.306956 8 C s
204 3.231910 9 C s 133 -3.193221 6 C dxz
142 -2.981835 7 C s 149 2.944627 7 C pz
Vector 402 Occ=0.000000D+00 E= 4.475099D+00
MO Center= -6.9D-01, 2.0D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 8.780737 4 C pz 178 -8.338497 8 C pz
50 8.266312 3 C px 21 7.898456 2 C px
118 -7.558157 6 C px 147 -7.202091 7 C px
52 5.114066 3 C pz 149 -4.437590 7 C pz
23 -3.816220 2 C pz 120 3.538861 6 C pz
Vector 403 Occ=0.000000D+00 E= 4.553973D+00
MO Center= 2.2D-02, -2.4D-02, -3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.030672 7 C dxz 133 7.697585 6 C dxz
65 -6.947361 3 C dxz 36 -6.777648 2 C dxz
194 -6.234574 8 C dzz 97 5.406136 4 C dzz
117 5.317208 6 C s 175 5.319074 8 C s
146 -4.929126 7 C s 20 -4.514840 2 C s
Vector 404 Occ=0.000000D+00 E= 4.649689D+00
MO Center= -1.3D-01, 1.1D-02, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 4.805729 1 H s 99 -4.803120 5 H s
36 -4.050611 2 C dxz 92 3.750522 4 C dxx
20 -3.453120 2 C s 78 3.447825 4 C s
39 -2.688340 2 C dzz 147 2.531307 7 C px
189 2.293156 8 C dxx 133 -2.266906 6 C dxz
Vector 405 Occ=0.000000D+00 E= 4.664927D+00
MO Center= -5.4D-01, 1.2D-02, 8.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.920060 2 C s 78 3.920900 4 C s
208 -3.424566 9 C s 92 3.284694 4 C dxx
2 -3.223752 1 H s 99 -3.226807 5 H s
117 -3.191211 6 C s 175 -3.195053 8 C s
68 -3.109376 3 C dzz 39 2.984420 2 C dzz
Vector 406 Occ=0.000000D+00 E= 4.719722D+00
MO Center= 5.6D-01, -1.9D-02, -9.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.303478 13 N s 350 -2.302567 16 N s
117 1.918056 6 C s 175 -1.921993 8 C s
189 -1.876073 8 C dxx 133 1.588160 6 C dxz
136 1.410407 6 C dzz 264 -1.274052 13 N px
180 -1.224155 8 C px 92 -1.213571 4 C dxx
Vector 407 Occ=0.000000D+00 E= 4.764673D+00
MO Center= 1.1D-01, -1.5D-02, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.183274 9 C s 117 -4.233328 6 C s
175 -4.238113 8 C s 162 -3.672361 7 C dxz
20 3.373050 2 C s 78 3.367674 4 C s
133 -3.330857 6 C dxz 437 -3.213666 19 N s
208 3.036363 9 C s 36 2.301628 2 C dxz
Vector 408 Occ=0.000000D+00 E= 4.784579D+00
MO Center= -1.5D+00, 3.6D-02, 2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 1.638423 19 N dxy 452 -1.626262 19 N dxy
64 1.043748 3 C dxy 449 1.015290 19 N dyz
455 -1.007995 19 N dyz 67 0.642649 3 C dyz
35 0.554753 2 C dxy 96 0.546006 4 C dyz
81 -0.413422 4 C pz 292 -0.414434 14 O s
Vector 409 Occ=0.000000D+00 E= 4.798500D+00
MO Center= -1.5D+00, 3.2D-02, 2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 1.648122 19 N dyz 455 -1.404299 19 N dyz
146 -1.258645 7 C s 78 -1.212615 4 C s
20 -1.177774 2 C s 49 1.098622 3 C s
117 1.004436 6 C s 446 -1.004796 19 N dxy
175 0.985471 8 C s 452 0.842881 19 N dxy
Vector 410 Occ=0.000000D+00 E= 4.807196D+00
MO Center= -3.6D-02, 2.3D-03, 6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.724256 7 C s 20 2.803200 2 C s
78 2.795193 4 C s 117 -2.764009 6 C s
175 -2.767765 8 C s 118 -2.367536 6 C px
437 -2.225075 19 N s 263 -2.123447 13 N s
350 -2.124182 16 N s 36 2.088282 2 C dxz
Vector 411 Occ=0.000000D+00 E= 4.838007D+00
MO Center= 6.6D-01, -5.3D-02, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.453471 3 C s 20 -2.564171 2 C s
78 -2.564165 4 C s 146 -2.440801 7 C s
117 2.058609 6 C s 175 2.060012 8 C s
2 -1.674048 1 H s 99 -1.672958 5 H s
263 1.649265 13 N s 350 1.652973 16 N s
Vector 412 Occ=0.000000D+00 E= 4.856007D+00
MO Center= 5.7D-01, -2.6D-02, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.662455 13 N s 350 -2.662208 16 N s
50 2.541808 3 C px 21 2.426646 2 C px
81 2.363375 4 C pz 118 -2.289670 6 C px
176 -1.829714 8 C px 178 -1.640406 8 C pz
52 1.572432 3 C pz 180 -1.442135 8 C px
Vector 413 Occ=0.000000D+00 E= 4.872554D+00
MO Center= 5.9D-01, -2.3D-02, -9.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.428121 2 C s 78 -4.423579 4 C s
178 -3.593676 8 C pz 147 -3.455393 7 C px
120 3.086586 6 C pz 118 -2.475579 6 C px
149 -2.138938 7 C pz 176 1.661557 8 C px
23 -1.501053 2 C pz 263 -1.445725 13 N s
Vector 414 Occ=0.000000D+00 E= 4.900885D+00
MO Center= 6.2D-01, -1.9D-02, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.159092 7 C s 20 -4.536943 2 C s
78 -4.538763 4 C s 178 2.713225 8 C pz
118 -2.573884 6 C px 437 2.354095 19 N s
52 -2.261041 3 C pz 65 -1.789831 3 C dxz
36 -1.687766 2 C dxz 23 1.594412 2 C pz
Vector 415 Occ=0.000000D+00 E= 4.960811D+00
MO Center= 5.4D-01, -4.1D-02, -8.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.976948 7 C s 162 -4.429502 7 C dxz
133 -3.986906 6 C dxz 117 -3.638302 6 C s
175 -3.641029 8 C s 36 3.527124 2 C dxz
65 3.342421 3 C dxz 20 2.816367 2 C s
78 2.815430 4 C s 194 2.643532 8 C dzz
Vector 416 Occ=0.000000D+00 E= 4.977744D+00
MO Center= 6.0D-01, 2.2D-02, -9.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.399853 7 C s 208 -1.994705 9 C s
412 1.524882 18 O s 325 1.513583 15 O s
270 1.363091 13 N pz 383 -1.264690 17 O s
296 -1.253270 14 O s 355 -1.240893 16 N px
150 1.190701 7 C s 279 -1.168788 13 N dxz
Vector 417 Occ=0.000000D+00 E= 4.982370D+00
MO Center= -2.8D-01, 7.1D-04, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.871250 13 N pz 296 -1.825662 14 O s
383 1.819233 17 O s 325 1.738189 15 O s
412 -1.728744 18 O s 355 1.711412 16 N px
50 1.416260 3 C px 151 1.345589 7 C px
20 -1.285780 2 C s 78 1.283837 4 C s
Vector 418 Occ=0.000000D+00 E= 4.988847D+00
MO Center= -8.8D-01, 5.1D-02, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 2.378792 14 O s 383 -2.375685 17 O s
270 -1.926411 13 N pz 325 -1.897537 15 O s
412 1.893711 18 O s 355 -1.566871 16 N px
356 1.538607 16 N py 269 -1.464677 13 N py
50 -1.362595 3 C px 123 -1.297285 6 C py
Vector 419 Occ=0.000000D+00 E= 4.992868D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -1.166867 19 N py 208 1.146372 9 C s
464 1.103499 20 O py 493 1.093683 21 O py
55 1.033327 3 C py 460 -0.886127 20 O py
489 -0.878105 21 O py 468 -0.839069 20 O py
497 -0.831485 21 O py 472 0.641566 20 O py
Vector 420 Occ=0.000000D+00 E= 5.009072D+00
MO Center= -7.2D-01, 1.1D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 1.963022 20 O s 27 1.952818 2 C pz
499 -1.962474 21 O s 83 1.841974 4 C px
50 -1.775746 3 C px 442 -1.695659 19 N px
151 1.662670 7 C px 20 1.519589 2 C s
78 -1.518458 4 C s 122 -1.396502 6 C px
Vector 421 Occ=0.000000D+00 E= 5.028127D+00
MO Center= 2.1D-01, 4.2D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.273253 8 C px 267 -1.850825 13 N s
354 1.846539 16 N s 124 1.808159 6 C pz
122 1.491408 6 C px 442 -1.482617 19 N px
118 -1.450947 6 C px 178 -1.399162 8 C pz
470 1.375465 20 O s 499 -1.374813 21 O s
Vector 422 Occ=0.000000D+00 E= 5.036294D+00
MO Center= 5.1D-01, 3.7D-01, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.753256 9 C s 153 3.431905 7 C pz
150 -2.862361 7 C s 53 -2.734091 3 C s
151 -2.155073 7 C px 49 1.975600 3 C s
85 1.371412 4 C pz 121 1.328876 6 C s
179 1.328023 8 C s 146 -1.305441 7 C s
Vector 423 Occ=0.000000D+00 E= 5.049986D+00
MO Center= -1.1D+00, 8.5D-02, 1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.288846 19 N px 470 -4.237087 20 O s
499 4.233049 21 O s 85 2.813750 4 C pz
25 2.746410 2 C px 444 2.657545 19 N pz
180 -2.565406 8 C px 124 -2.399638 6 C pz
54 -2.019164 3 C px 20 -1.268965 2 C s
Vector 424 Occ=0.000000D+00 E= 5.053854D+00
MO Center= 5.6D-01, -2.2D-01, -9.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.964437 13 N s 354 2.964463 16 N s
133 2.262593 6 C dxz 208 2.247230 9 C s
124 2.171128 6 C pz 180 -2.149238 8 C px
176 2.006321 8 C px 149 1.831324 7 C pz
36 -1.646766 2 C dxz 120 -1.648471 6 C pz
Vector 425 Occ=0.000000D+00 E= 5.056388D+00
MO Center= 1.4D-01, -1.8D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.843952 13 N s 124 1.832679 6 C pz
354 1.832489 16 N s 56 1.705508 3 C pz
180 -1.697005 8 C px 204 -1.552588 9 C s
208 1.423011 9 C s 437 -1.305678 19 N s
263 -1.279853 13 N s 350 -1.276495 16 N s
Vector 426 Occ=0.000000D+00 E= 5.075345D+00
MO Center= 8.8D-01, -4.8D-01, -1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.721016 13 N s 354 -3.719881 16 N s
180 -2.266829 8 C px 124 -2.130802 6 C pz
120 1.947834 6 C pz 263 -1.944472 13 N s
350 1.943839 16 N s 296 -1.851949 14 O s
383 1.851972 17 O s 20 1.730621 2 C s
Vector 427 Occ=0.000000D+00 E= 5.096058D+00
MO Center= 7.1D-01, 2.0D-02, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.054014 6 C dxz 189 -1.887415 8 C dxx
118 -1.535173 6 C px 147 -1.518606 7 C px
136 1.477534 6 C dzz 25 1.438402 2 C px
143 -1.391638 7 C px 178 -1.346633 8 C pz
264 -1.327900 13 N px 180 -1.291697 8 C px
Vector 428 Occ=0.000000D+00 E= 5.110922D+00
MO Center= -1.0D+00, 1.3D-02, 1.6D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.741513 9 C s 153 4.534414 7 C pz
441 -4.002698 19 N s 53 -3.214568 3 C s
151 -2.832439 7 C px 150 -2.442206 7 C s
162 2.170757 7 C dxz 437 2.090609 19 N s
65 1.821664 3 C dxz 133 1.827149 6 C dxz
Vector 429 Occ=0.000000D+00 E= 5.131720D+00
MO Center= 5.4D-01, -4.2D-02, -8.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.456791 9 C s 162 -5.396222 7 C dxz
133 -4.391949 6 C dxz 65 4.169625 3 C dxz
441 -3.740437 19 N s 36 3.600865 2 C dxz
194 3.588911 8 C dzz 53 -3.502654 3 C s
153 3.328380 7 C pz 20 3.162868 2 C s
Vector 430 Occ=0.000000D+00 E= 5.136317D+00
MO Center= 9.5D-01, 7.6D-02, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.528628 13 N s 354 -3.546139 16 N s
350 2.048604 16 N s 263 -2.021406 13 N s
325 -1.935205 15 O s 412 1.932064 18 O s
180 -1.719597 8 C px 176 1.622141 8 C px
120 1.428140 6 C pz 124 -1.391319 6 C pz
Vector 431 Occ=0.000000D+00 E= 5.163803D+00
MO Center= 4.7D-01, -1.4D-01, -7.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.612326 13 N s 350 2.607251 16 N s
208 2.582890 9 C s 437 2.575179 19 N s
267 -1.935261 13 N s 354 -1.929127 16 N s
65 -1.736737 3 C dxz 16 1.727267 2 C s
74 1.726430 4 C s 142 1.683242 7 C s
Vector 432 Occ=0.000000D+00 E= 5.264411D+00
MO Center= 4.5D-02, -5.8D-02, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.666951 13 N s 350 -3.667139 16 N s
267 -2.925579 13 N s 354 2.923938 16 N s
94 2.775213 4 C dxz 77 2.631635 4 C pz
17 2.527444 2 C px 46 2.424136 3 C px
191 2.377358 8 C dxz 133 -1.900978 6 C dxz
Vector 433 Occ=0.000000D+00 E= 5.270037D+00
MO Center= 6.9D-01, 7.8D-02, -1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.568828 13 N s 350 -3.561978 16 N s
267 -2.608350 13 N s 354 2.604086 16 N s
191 -2.574928 8 C dxz 143 2.517178 7 C px
178 2.491898 8 C pz 120 -2.401752 6 C pz
147 2.368616 7 C px 114 2.325868 6 C px
Vector 434 Occ=0.000000D+00 E= 5.303574D+00
MO Center= -8.4D-01, 3.4D-03, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 10.129240 19 N s 52 -4.381158 3 C pz
146 4.315320 7 C s 45 -3.744753 3 C s
263 -3.718408 13 N s 350 -3.723144 16 N s
149 3.480281 7 C pz 20 -3.435037 2 C s
65 -3.418636 3 C dxz 78 -3.432131 4 C s
Vector 435 Occ=0.000000D+00 E= 5.336053D+00
MO Center= 4.1D-01, -2.3D-02, -6.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.107763 13 N dxz 191 1.665521 8 C dxz
270 1.363718 13 N pz 296 -1.279784 14 O s
383 1.281779 17 O s 278 1.194385 13 N dxy
355 1.151104 16 N px 368 1.152744 16 N dyz
325 1.137968 15 O s 412 -1.139154 18 O s
Vector 436 Occ=0.000000D+00 E= 5.387540D+00
MO Center= 7.3D-01, -2.9D-01, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.649763 7 C s 204 -2.638944 9 C s
191 1.860647 8 C dxz 437 1.844484 19 N s
279 1.685397 13 N dxz 142 -1.642628 7 C s
441 -1.427897 19 N s 263 -1.323495 13 N s
350 -1.325895 16 N s 131 1.306105 6 C dxx
Vector 437 Occ=0.000000D+00 E= 5.427892D+00
MO Center= 6.8D-01, -6.6D-02, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.475354 13 N s 350 -3.463726 16 N s
120 -2.840148 6 C pz 176 -2.840664 8 C px
264 -2.328602 13 N px 366 -1.947426 16 N dxz
353 -1.894127 16 N pz 20 -1.626812 2 C s
78 1.615466 4 C s 171 -1.417243 8 C s
Vector 438 Occ=0.000000D+00 E= 5.442165D+00
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.376265 7 C s 117 3.327885 6 C s
162 3.324748 7 C dxz 175 3.324785 8 C s
149 -3.177406 7 C pz 133 3.083922 6 C dxz
204 -3.032610 9 C s 20 -2.840862 2 C s
78 -2.850954 4 C s 176 -2.780457 8 C px
Vector 439 Occ=0.000000D+00 E= 5.480619D+00
MO Center= -1.6D+00, 3.6D-02, 2.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.130625 3 C dxz 453 -3.870707 19 N dxz
208 -2.762045 9 C s 52 -2.632361 3 C pz
146 2.606960 7 C s 440 -2.513681 19 N pz
49 1.845674 3 C s 50 1.624511 3 C px
438 1.554941 19 N px 56 -1.538590 3 C pz
Vector 440 Occ=0.000000D+00 E= 5.594719D+00
MO Center= -1.3D+00, 3.7D-02, 2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.873091 2 C dxz 63 -2.869327 3 C dxx
65 2.860500 3 C dxz 68 2.868521 3 C dzz
20 -2.602279 2 C s 78 2.592054 4 C s
16 2.395769 2 C s 74 -2.391470 4 C s
92 -2.284617 4 C dxx 451 -2.189825 19 N dxx
Vector 441 Occ=0.000000D+00 E= 6.209044D+00
MO Center= 6.8D-01, -5.3D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.002536 13 N s 350 2.007461 16 N s
208 1.503381 9 C s 259 -1.432306 13 N s
346 -1.436091 16 N s 146 1.379774 7 C s
49 -1.354923 3 C s 153 1.225003 7 C pz
282 -1.161612 13 N dzz 117 -1.051599 6 C s
Vector 442 Occ=0.000000D+00 E= 6.216294D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.912455 13 N s 350 -1.907006 16 N s
259 -1.424469 13 N s 346 1.420761 16 N s
282 -1.164513 13 N dzz 367 0.966368 16 N dyy
280 -0.933005 13 N dyy 364 0.922925 16 N dxx
281 -0.895686 13 N dyz 376 -0.868795 17 O px
Vector 443 Occ=0.000000D+00 E= 6.304473D+00
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.817118 3 C dxz 63 2.228737 3 C dxx
97 -1.993123 4 C dzz 453 -2.000795 19 N dxz
208 -1.927479 9 C s 437 1.913383 19 N s
451 -1.922107 19 N dxx 16 -1.794402 2 C s
74 -1.795903 4 C s 433 -1.714970 19 N s
Vector 444 Occ=0.000000D+00 E= 6.375450D+00
MO Center= 6.8D-01, -5.9D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.368969 13 N pz 261 1.195918 13 N py
348 -1.193996 16 N py 279 1.177184 13 N dxz
296 -1.128323 14 O s 383 1.085146 17 O s
347 1.055996 16 N px 325 1.019665 15 O s
412 -0.974951 18 O s 394 -0.924501 17 O dxy
Vector 445 Occ=0.000000D+00 E= 6.375955D+00
MO Center= 5.9D-01, -2.8D-02, -1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.347814 13 N pz 348 1.280456 16 N py
279 1.211833 13 N dxz 208 1.197257 9 C s
261 1.171163 13 N py 347 -1.158217 16 N px
412 1.057483 18 O s 325 1.013421 15 O s
394 1.014124 17 O dxy 383 -1.008021 17 O s
Vector 446 Occ=0.000000D+00 E= 6.391666D+00
MO Center= -1.7D+00, 3.8D-02, 2.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -2.148643 19 N px 50 2.060881 3 C px
438 -1.646312 19 N px 470 1.540060 20 O s
499 -1.539246 21 O s 492 -1.507846 21 O px
20 -1.346052 2 C s 78 1.347183 4 C s
436 -1.331774 19 N pz 509 -1.306377 21 O dxx
Vector 447 Occ=0.000000D+00 E= 6.687441D+00
MO Center= -1.9D+00, 4.1D-02, 3.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.364305 21 O dyz 475 1.308554 20 O dxy
513 -0.658264 21 O dyz 481 -0.621577 20 O dxy
478 -0.432199 20 O dyz 484 0.228045 20 O dyz
504 0.197398 21 O dxy 383 0.193760 17 O s
296 -0.191758 14 O s 270 0.160441 13 N pz
Vector 448 Occ=0.000000D+00 E= 6.710780D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.334267 21 O dyz 475 -1.034302 20 O dxy
478 0.916390 20 O dyz 513 -0.687858 21 O dyz
152 -0.563477 7 C py 481 0.550804 20 O dxy
123 0.500856 6 C py 181 0.498323 8 C py
484 -0.437504 20 O dyz 412 -0.379166 18 O s
Vector 449 Occ=0.000000D+00 E= 6.720437D+00
MO Center= 5.4D-01, 3.4D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.095061 3 C s 146 -1.962382 7 C s
208 1.576087 9 C s 204 1.384424 9 C s
20 -0.963787 2 C s 78 -0.964442 4 C s
53 -0.779948 3 C s 267 0.776428 13 N s
354 0.776015 16 N s 150 -0.753329 7 C s
Vector 450 Occ=0.000000D+00 E= 6.731551D+00
MO Center= 4.8D-01, 4.3D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.620492 3 C px 81 1.533941 4 C pz
21 1.507399 2 C px 118 -1.280276 6 C px
178 -1.079052 8 C pz 52 1.002799 3 C pz
20 -0.909652 2 C s 78 0.910901 4 C s
147 -0.837172 7 C px 263 0.802767 13 N s
Vector 451 Occ=0.000000D+00 E= 6.763602D+00
MO Center= 7.2D-01, -2.3D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.774045 2 C s 78 -0.777052 4 C s
266 0.733082 13 N pz 417 0.713862 18 O dxy
178 -0.668130 8 C pz 418 -0.607133 18 O dxz
351 0.598823 16 N px 321 0.595490 15 O s
408 -0.595725 18 O s 330 0.584971 15 O dxy
Vector 452 Occ=0.000000D+00 E= 6.775646D+00
MO Center= 9.1D-01, -4.1D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.674669 9 C s 204 2.121823 9 C s
150 -1.896418 7 C s 153 1.884023 7 C pz
53 -1.776815 3 C s 151 -1.155022 7 C px
178 1.152696 8 C pz 118 -1.097450 6 C px
20 -1.047953 2 C s 78 -1.046643 4 C s
Vector 453 Occ=0.000000D+00 E= 6.791939D+00
MO Center= 1.9D-01, 5.0D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.006261 3 C s 267 -1.916932 13 N s
354 -1.916678 16 N s 20 -1.427074 2 C s
78 -1.426252 4 C s 117 1.421868 6 C s
175 1.422366 8 C s 52 -0.960698 3 C pz
441 -0.955003 19 N s 146 0.853510 7 C s
Vector 454 Occ=0.000000D+00 E= 6.797480D+00
MO Center= 5.6D-01, 2.3D-01, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.058422 13 N s 354 -2.055495 16 N s
81 -1.511813 4 C pz 50 -1.435325 3 C px
21 -1.279706 2 C px 120 -1.199073 6 C pz
176 -0.974448 8 C px 52 -0.888835 3 C pz
23 0.819522 2 C pz 263 0.815520 13 N s
Vector 455 Occ=0.000000D+00 E= 6.807223D+00
MO Center= -1.5D+00, 6.0D-02, 2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.801182 7 C s 117 -2.031191 6 C s
175 -2.037444 8 C s 441 1.805501 19 N s
208 -1.295737 9 C s 176 1.175873 8 C px
149 1.154501 7 C pz 120 -0.982187 6 C pz
52 -0.942045 3 C pz 65 0.835005 3 C dxz
Vector 456 Occ=0.000000D+00 E= 6.810543D+00
MO Center= 8.7D-01, -5.8D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.289037 6 C px 354 1.148466 16 N s
267 -1.135653 13 N s 178 1.030682 8 C pz
205 0.903836 9 C px 331 0.854833 15 O dxz
176 0.809146 8 C px 147 0.741840 7 C px
21 -0.693348 2 C px 350 0.652724 16 N s
Vector 457 Occ=0.000000D+00 E= 6.833344D+00
MO Center= 8.4D-01, -5.3D-01, -1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.563901 9 C s 204 3.780383 9 C s
150 -1.991125 7 C s 53 -1.875516 3 C s
78 1.402848 4 C s 20 1.384517 2 C s
149 1.349825 7 C pz 267 -1.211720 13 N s
354 -1.207681 16 N s 120 -1.128436 6 C pz
Vector 458 Occ=0.000000D+00 E= 6.837525D+00
MO Center= -1.5D+00, -1.8D-03, 2.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.782611 2 C s 78 -3.778526 4 C s
50 -2.324747 3 C px 438 1.917006 19 N px
117 1.615551 6 C s 175 -1.609658 8 C s
52 -1.436104 3 C pz 120 1.439787 6 C pz
466 -1.343351 20 O s 495 1.342703 21 O s
Vector 459 Occ=0.000000D+00 E= 6.890209D+00
MO Center= -1.9D+00, 4.2D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.396198 21 O dxy 478 1.339278 20 O dyz
510 -1.010722 21 O dxy 484 -0.962647 20 O dyz
452 -0.706786 19 N dxy 475 0.439216 20 O dxy
455 -0.435936 19 N dyz 481 -0.336180 20 O dxy
78 0.243245 4 C s 64 0.229003 3 C dxy
Vector 460 Occ=0.000000D+00 E= 6.919249D+00
MO Center= 7.5D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.333959 3 C s 204 1.163506 9 C s
133 0.924759 6 C dxz 162 0.834581 7 C dxz
208 0.821426 9 C s 146 -0.662848 7 C s
331 0.663192 15 O dxz 418 0.572858 18 O dxz
330 -0.568942 15 O dxy 420 0.554389 18 O dyz
Vector 461 Occ=0.000000D+00 E= 6.922920D+00
MO Center= 6.4D-01, 8.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.135562 6 C s 175 -1.137251 8 C s
81 0.912635 4 C pz 50 0.888355 3 C px
21 0.800577 2 C px 331 0.566708 15 O dxz
301 0.559263 14 O dxy 52 0.550648 3 C pz
387 0.530387 17 O dxx 147 0.490545 7 C px
Vector 462 Occ=0.000000D+00 E= 6.927502D+00
MO Center= -1.8D+00, 3.1D-02, 3.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.354373 21 O dxy 478 -1.053836 20 O dyz
475 -0.930151 20 O dxy 510 -0.929871 21 O dxy
484 0.723372 20 O dyz 481 0.641005 20 O dxy
439 0.543549 19 N py 507 0.362401 21 O dyz
455 0.318183 19 N dyz 55 0.309569 3 C py
Vector 463 Occ=0.000000D+00 E= 6.952518D+00
MO Center= 7.2D-01, -3.8D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.473336 7 C s 178 1.543406 8 C pz
118 -1.474384 6 C px 78 -1.294586 4 C s
20 -1.287394 2 C s 266 -0.702986 13 N pz
351 0.579480 16 N px 208 0.549501 9 C s
52 -0.510696 3 C pz 120 0.512040 6 C pz
Vector 464 Occ=0.000000D+00 E= 6.954732D+00
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.560710 8 C pz 20 2.433853 2 C s
78 -2.428715 4 C s 147 -2.289200 7 C px
118 -2.186755 6 C px 149 -1.416534 7 C pz
120 1.341572 6 C pz 81 0.807387 4 C pz
23 -0.738295 2 C pz 266 0.642220 13 N pz
Vector 465 Occ=0.000000D+00 E= 7.010157D+00
MO Center= -1.3D+00, 3.5D-02, 2.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
505 1.232684 21 O dxz 438 1.033882 19 N px
511 -0.875242 21 O dxz 50 -0.792972 3 C px
476 -0.787024 20 O dxz 466 -0.644437 20 O s
495 0.644573 21 O s 440 0.639669 19 N pz
20 0.583662 2 C s 78 -0.578746 4 C s
Vector 466 Occ=0.000000D+00 E= 7.021752D+00
MO Center= 2.2D-01, -8.4D-02, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.340061 2 C s 78 -2.332782 4 C s
178 -2.196871 8 C pz 147 -1.819465 7 C px
118 -1.663481 6 C px 120 1.575283 6 C pz
149 -1.127238 7 C pz 23 -1.032424 2 C pz
81 0.905808 4 C pz 79 -0.696546 4 C px
Vector 467 Occ=0.000000D+00 E= 7.028505D+00
MO Center= 6.7D-01, 3.2D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.800591 7 C s 78 -2.146455 4 C s
20 -2.135107 2 C s 178 1.996534 8 C pz
118 -1.782857 6 C px 120 0.929986 6 C pz
23 0.872073 2 C pz 49 0.780804 3 C s
204 -0.782606 9 C s 52 -0.730363 3 C pz
Vector 468 Occ=0.000000D+00 E= 7.122762D+00
MO Center= 6.7D-01, -8.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.659910 7 C s 264 1.244437 13 N px
263 -1.076004 13 N s 350 -1.077814 16 N s
353 -1.046842 16 N pz 176 0.992432 8 C px
118 -0.949249 6 C px 389 -0.692314 17 O dxz
351 -0.686608 16 N px 149 0.681953 7 C pz
Vector 469 Occ=0.000000D+00 E= 7.137419D+00
MO Center= 7.3D-01, -2.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 -1.842248 13 N s 350 1.842548 16 N s
120 1.807029 6 C pz 176 1.528671 8 C px
264 1.504164 13 N px 147 -1.399971 7 C px
20 1.382349 2 C s 78 -1.379532 4 C s
353 1.239151 16 N pz 178 -0.983904 8 C pz
Vector 470 Occ=0.000000D+00 E= 7.180837D+00
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.649208 19 N s 52 -2.997766 3 C pz
146 2.676016 7 C s 440 -2.297789 19 N pz
20 -2.121996 2 C s 78 -2.124065 4 C s
50 1.853880 3 C px 441 1.749924 19 N s
118 -1.710716 6 C px 178 1.518901 8 C pz
Vector 471 Occ=0.000000D+00 E= 7.358995D+00
MO Center= 1.0D-01, -3.8D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.088915 15 O s 408 3.092463 18 O s
208 -2.762037 9 C s 466 1.787301 20 O s
495 1.784858 21 O s 441 1.695223 19 N s
153 -1.668583 7 C pz 53 1.430207 3 C s
437 -1.371580 19 N s 353 1.340110 16 N pz
Vector 472 Occ=0.000000D+00 E= 7.363245D+00
MO Center= 9.2D-01, -3.3D-01, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.369286 15 O s 408 -3.319130 18 O s
292 -2.249707 14 O s 379 2.122926 17 O s
266 1.815337 13 N pz 265 1.659403 13 N py
352 -1.649498 16 N py 353 -1.286030 16 N pz
351 1.238108 16 N px 411 -1.205851 18 O pz
Vector 473 Occ=0.000000D+00 E= 7.363994D+00
MO Center= -1.3D-01, 3.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 3.292851 17 O s 292 3.211303 14 O s
208 -2.228964 9 C s 146 -1.812811 7 C s
495 1.615486 21 O s 466 1.605657 20 O s
351 1.569807 16 N px 267 1.417779 13 N s
153 -1.406276 7 C pz 266 -1.408023 13 N pz
Vector 474 Occ=0.000000D+00 E= 7.378863D+00
MO Center= -4.4D-01, -5.7D-02, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.436646 19 N s 466 2.138030 20 O s
495 2.145419 21 O s 208 -1.919813 9 C s
321 -1.791740 15 O s 408 -1.799384 18 O s
146 1.700624 7 C s 153 -1.637730 7 C pz
52 -1.615926 3 C pz 292 -1.621359 14 O s
Vector 475 Occ=0.000000D+00 E= 7.392353D+00
MO Center= 5.4D-01, 2.0D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 3.066624 14 O s 379 -3.068821 17 O s
267 2.676202 13 N s 354 -2.678211 16 N s
264 -1.878365 13 N px 120 -1.834724 6 C pz
176 -1.773540 8 C px 117 1.650396 6 C s
175 -1.648716 8 C s 20 -1.637582 2 C s
Vector 476 Occ=0.000000D+00 E= 7.428361D+00
MO Center= -1.8D+00, 4.8D-02, 2.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 5.280261 20 O s 495 -5.275684 21 O s
438 -4.713455 19 N px 50 4.395057 3 C px
20 -3.600436 2 C s 78 3.597245 4 C s
440 -2.918838 19 N pz 52 2.716853 3 C pz
21 2.077747 2 C px 496 -2.085065 21 O px
Vector 477 Occ=0.000000D+00 E= 8.542000D+00
MO Center= -1.6D-01, 1.5D-02, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.622159 2 C s 74 3.621316 4 C s
49 3.473124 3 C s 142 3.085156 7 C s
267 -2.873264 13 N s 354 -2.873182 16 N s
117 2.703852 6 C s 175 2.703905 8 C s
45 2.618865 3 C s 208 -2.281722 9 C s
Vector 478 Occ=0.000000D+00 E= 8.651965D+00
MO Center= 3.7D-02, 9.0D-03, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 4.336238 7 C s 49 -3.440521 3 C s
45 -3.136029 3 C s 441 2.706341 19 N s
146 2.632152 7 C s 16 -2.130548 2 C s
74 -2.129288 4 C s 113 2.103978 6 C s
171 2.101026 8 C s 157 -2.053126 7 C dyy
Vector 479 Occ=0.000000D+00 E= 8.662541D+00
MO Center= -9.7D-02, 1.5D-02, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.400820 2 C s 74 -3.402858 4 C s
267 -3.265359 13 N s 354 3.265356 16 N s
113 -3.227397 6 C s 171 3.228439 8 C s
117 -3.207579 6 C s 175 3.208755 8 C s
180 2.467950 8 C px 20 2.179286 2 C s
Vector 480 Occ=0.000000D+00 E= 8.819749D+00
MO Center= 1.4D+00, 5.8D-02, -2.2D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.228247 9 C s 204 8.771561 9 C s
200 5.884069 9 C s 150 -5.490681 7 C s
53 -4.924346 3 C s 153 3.641167 7 C pz
212 -3.088043 9 C dxx 215 -3.099399 9 C dyy
217 -3.078892 9 C dzz 218 -2.780941 9 C dxx
Vector 481 Occ=0.000000D+00 E= 8.876953D+00
MO Center= -9.3D-02, 1.7D-02, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.773402 3 C s 146 6.508962 7 C s
117 -3.758981 6 C s 175 -3.723959 8 C s
45 3.445592 3 C s 441 -2.942747 19 N s
204 -2.922468 9 C s 142 2.688185 7 C s
20 -2.506467 2 C s 78 -2.470945 4 C s
Vector 482 Occ=0.000000D+00 E= 8.882828D+00
MO Center= -9.8D-02, 1.7D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.076610 2 C s 78 -5.093615 4 C s
175 -5.045456 8 C s 117 5.016809 6 C s
16 2.861790 2 C s 74 -2.871945 4 C s
113 2.833939 6 C s 171 -2.845703 8 C s
92 1.732837 4 C dxx 189 1.705207 8 C dxx
Vector 483 Occ=0.000000D+00 E= 9.011687D+00
MO Center= -5.2D-02, 1.6D-02, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.583837 3 C s 146 7.447462 7 C s
20 7.353512 2 C s 78 7.354334 4 C s
117 -7.293804 6 C s 175 -7.293132 8 C s
204 -2.264609 9 C s 16 2.161467 2 C s
74 2.161372 4 C s 45 -2.071636 3 C s
Vector 484 Occ=0.000000D+00 E= 1.267005D+01
MO Center= -8.9D-01, 1.6D-02, 1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 6.190497 19 N s 433 5.562588 19 N s
208 -3.586785 9 C s 350 -2.847886 16 N s
263 -2.832030 13 N s 346 -2.749027 16 N s
259 -2.734068 13 N s 448 -2.676702 19 N dyy
445 -2.653066 19 N dxx 450 -2.665437 19 N dzz
Vector 485 Occ=0.000000D+00 E= 1.267640D+01
MO Center= 6.2D-01, -3.1D-02, -9.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.172999 13 N s 350 -5.166605 16 N s
259 4.780448 13 N s 346 -4.774592 16 N s
271 -2.293676 13 N dxx 274 -2.291381 13 N dyy
276 -2.280097 13 N dzz 358 2.282515 16 N dxx
361 2.287966 16 N dyy 363 2.286267 16 N dzz
Vector 486 Occ=0.000000D+00 E= 1.268408D+01
MO Center= -9.3D-02, -9.6D-03, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.317315 19 N s 263 4.206039 13 N s
350 4.202548 16 N s 259 3.954958 13 N s
346 3.951923 16 N s 433 3.819225 19 N s
271 -1.886875 13 N dxx 274 -1.889083 13 N dyy
276 -1.881209 13 N dzz 358 -1.881665 16 N dxx
Vector 487 Occ=0.000000D+00 E= 1.775131D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.619208 13 N s 354 -4.641475 16 N s
288 3.994961 14 O s 375 -4.010348 17 O s
292 3.825069 14 O s 379 -3.839523 17 O s
317 3.549683 15 O s 404 -3.561252 18 O s
321 3.266760 15 O s 408 -3.278145 18 O s
Vector 488 Occ=0.000000D+00 E= 1.776130D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.702589 13 N s 354 4.681522 16 N s
288 4.009562 14 O s 375 3.992592 17 O s
292 3.779977 14 O s 379 3.763548 17 O s
317 3.528657 15 O s 404 3.513913 18 O s
321 3.338297 15 O s 408 3.324573 18 O s
Vector 489 Occ=0.000000D+00 E= 1.779417D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.318287 19 N s 462 5.317928 20 O s
491 5.316048 21 O s 466 5.129624 20 O s
495 5.127609 21 O s 470 -4.543097 20 O s
499 -4.544426 21 O s 208 3.476283 9 C s
153 2.992413 7 C pz 56 -2.924574 3 C pz
Vector 490 Occ=0.000000D+00 E= 1.795580D+01
MO Center= 7.8D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -4.783788 15 O s 412 -4.783148 18 O s
296 4.445402 14 O s 383 4.444758 17 O s
321 4.390875 15 O s 408 4.391184 18 O s
317 3.912785 15 O s 404 3.912792 18 O s
292 -3.891294 14 O s 379 -3.891989 17 O s
Vector 491 Occ=0.000000D+00 E= 1.797690D+01
MO Center= 7.7D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.596907 15 O s 412 -5.599043 18 O s
296 -5.072836 14 O s 383 5.074711 17 O s
321 -4.441283 15 O s 408 4.443063 18 O s
292 3.906888 14 O s 317 -3.898132 15 O s
379 -3.908644 17 O s 404 3.899810 18 O s
Vector 492 Occ=0.000000D+00 E= 1.798556D+01
MO Center= -1.9D+00, 3.9D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.873112 20 O s 499 -7.874100 21 O s
466 -6.163781 20 O s 495 6.163840 21 O s
442 -5.521373 19 N px 462 -5.185648 20 O s
491 5.185675 21 O s 444 -3.416623 19 N pz
474 2.348158 20 O dxx 477 2.349863 20 O dyy
Vector 493 Occ=0.000000D+00 E= 3.518322D+01
MO Center= 1.5D-02, 1.5D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.165924 6 C s 175 6.164777 8 C s
49 5.129402 3 C s 16 3.733276 2 C s
74 3.732334 4 C s 142 3.253812 7 C s
267 -3.132013 13 N s 354 -3.132561 16 N s
194 -2.531732 8 C dzz 131 -2.177159 6 C dxx
Vector 494 Occ=0.000000D+00 E= 3.570771D+01
MO Center= 1.0D+00, 4.4D-02, -1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.092703 9 C s 208 7.930549 9 C s
146 -7.684625 7 C s 200 4.140546 9 C s
196 -3.898199 9 C s 150 -3.851609 7 C s
53 -3.632040 3 C s 49 -3.386116 3 C s
218 -3.025515 9 C dxx 221 -2.916627 9 C dyy
Vector 495 Occ=0.000000D+00 E= 3.597151D+01
MO Center= -3.4D-01, 2.6D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.193819 2 C s 78 -5.192637 4 C s
117 3.872473 6 C s 175 -3.875425 8 C s
16 3.618800 2 C s 74 -3.619672 4 C s
12 -2.992752 2 C s 70 2.993451 4 C s
92 2.527991 4 C dxx 39 -2.468865 2 C dzz
Vector 496 Occ=0.000000D+00 E= 3.607194D+01
MO Center= 4.0D-01, 1.9D-02, -6.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.737144 9 C s 142 4.322753 7 C s
49 3.992363 3 C s 150 -4.003224 7 C s
20 -3.621539 2 C s 78 -3.621544 4 C s
146 3.443276 7 C s 200 3.430280 9 C s
204 3.181046 9 C s 53 -3.090106 3 C s
Vector 497 Occ=0.000000D+00 E= 3.631055D+01
MO Center= 1.1D-01, 7.7D-03, -2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.497316 6 C s 175 -5.309673 8 C s
113 4.079989 6 C s 171 -3.860106 8 C s
354 -3.715251 16 N s 267 3.518571 13 N s
109 -3.088876 6 C s 167 2.934266 8 C s
16 -2.605951 2 C s 136 -2.599740 6 C dzz
Vector 498 Occ=0.000000D+00 E= 3.631214D+01
MO Center= -3.6D-01, 1.8D-02, 6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.858552 3 C s 45 4.889216 3 C s
441 -4.398059 19 N s 41 -3.844581 3 C s
68 -2.963490 3 C dzz 142 -2.786249 7 C s
63 -2.750071 3 C dxx 66 -2.530087 3 C dyy
60 -2.451357 3 C dyy 78 -2.345321 4 C s
Vector 499 Occ=0.000000D+00 E= 3.677505D+01
MO Center= 5.9D-02, 9.8D-03, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.196172 6 C s 175 5.193640 8 C s
146 -4.688606 7 C s 20 -3.964329 2 C s
78 -3.965628 4 C s 208 -3.462529 9 C s
16 -3.359020 2 C s 74 -3.357485 4 C s
113 3.240228 6 C s 171 3.238878 8 C s
Vector 500 Occ=0.000000D+00 E= 5.098735D+01
MO Center= -9.8D-01, 1.8D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 7.205537 19 N s 433 4.610705 19 N s
208 -4.325192 9 C s 429 -3.824416 19 N s
263 -2.877434 13 N s 350 -2.880446 16 N s
454 -2.395609 19 N dyy 456 -2.375563 19 N dzz
153 -2.297839 7 C pz 451 -2.309235 19 N dxx
Vector 501 Occ=0.000000D+00 E= 5.104370D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.889762 13 N s 350 -5.887361 16 N s
259 3.852286 13 N s 346 -3.850854 16 N s
255 -3.191280 13 N s 342 3.190051 16 N s
277 -2.030221 13 N dxx 369 2.023836 16 N dzz
364 1.953302 16 N dxx 282 -1.940482 13 N dzz
Vector 502 Occ=0.000000D+00 E= 5.124379D+01
MO Center= -3.6D-03, -1.3D-02, 4.3D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.048657 13 N s 350 5.049148 16 N s
437 4.768539 19 N s 259 3.321151 13 N s
346 3.321703 16 N s 433 2.893976 19 N s
255 -2.716923 13 N s 342 -2.717293 16 N s
429 -2.394698 19 N s 49 -1.909081 3 C s
Vector 503 Occ=0.000000D+00 E= 6.741964D+01
MO Center= 6.7D-01, 7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.104179 13 N s 354 -5.128336 16 N s
292 3.944735 14 O s 379 -3.958877 17 O s
296 -3.598581 14 O s 383 3.611200 17 O s
321 3.172885 15 O s 408 -3.183316 18 O s
288 2.804028 14 O s 375 -2.814251 17 O s
Vector 504 Occ=0.000000D+00 E= 6.748157D+01
MO Center= 6.7D-01, 7.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.296656 13 N s 354 5.275090 16 N s
292 3.927191 14 O s 379 3.911140 17 O s
321 3.241717 15 O s 408 3.229650 18 O s
296 -3.205000 14 O s 383 -3.189679 17 O s
325 -2.900248 15 O s 412 -2.890743 18 O s
Vector 505 Occ=0.000000D+00 E= 6.763992D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.318862 19 N s 466 5.207560 20 O s
495 5.205280 21 O s 470 -4.956897 20 O s
499 -4.957642 21 O s 208 4.159469 9 C s
462 3.672420 20 O s 491 3.670991 21 O s
153 3.513001 7 C pz 56 -3.289800 3 C pz
Vector 506 Occ=0.000000D+00 E= 6.821371D+01
MO Center= 7.9D-01, -1.8D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.481972 15 O s 412 5.483377 18 O s
296 -4.907951 14 O s 383 -4.909768 17 O s
321 -4.680074 15 O s 408 -4.682069 18 O s
292 3.936361 14 O s 379 3.939336 17 O s
270 2.872356 13 N pz 317 -2.782300 15 O s
Vector 507 Occ=0.000000D+00 E= 6.832608D+01
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.349349 15 O s 412 -6.354901 18 O s
296 -5.612310 14 O s 383 5.616741 17 O s
321 -4.671420 15 O s 408 4.675575 18 O s
292 3.941532 14 O s 379 -3.944980 17 O s
270 3.611622 13 N pz 356 -3.307080 16 N py
Vector 508 Occ=0.000000D+00 E= 6.834849D+01
MO Center= -1.8D+00, 3.5D-02, 2.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.824837 20 O s 499 -8.825337 21 O s
466 -6.344655 20 O s 495 6.344094 21 O s
442 -6.260140 19 N px 444 -3.873932 19 N pz
462 -3.555542 20 O s 491 3.555095 21 O s
458 3.093611 20 O s 487 -3.093272 21 O s
center of mass
--------------
x = -0.02904795 y = -0.00251739 z = 0.04663290
moments of inertia (a.u.)
------------------
3426.445362236575 192.860328214016 93.644246072825
192.860328214016 6484.648319476594 -65.761471139898
93.644246072825 -65.761471139898 3318.019522166676
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -58.000000 -58.000000 116.000000
1 1 0 0 0.341962 0.174250 0.174250 -0.006538
1 0 1 0 0.040426 0.018203 0.018203 0.004020
1 0 0 1 -0.549045 -0.273677 -0.273677 -0.001692
2 2 0 0 -80.801184 -852.809174 -852.809174 1624.817164
2 1 1 0 2.070951 49.353813 49.353813 -96.636675
2 1 0 1 -2.555119 31.417293 31.417293 -65.389705
2 0 2 0 -66.872855 -67.309710 -67.309710 67.746565
2 0 1 1 -2.058180 -16.964770 -16.964770 31.871360
2 0 0 2 -78.523308 -888.001276 -888.001276 1697.479244
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-154107-perm/dft-b3lyp-154107.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 513.3 date: Sat May 7 00:23:09 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09385E-07
Largest S eigenvalue : 4.57411E-06
Time after variat. SCF: 515.7
Time prior to 1st pass: 515.7
Total DFT energy = -885.341951863250
One electron energy = -3391.757897630321
Coulomb energy = 1517.741650670561
Exchange-Corr. energy = -111.946751272369
Nuclear repulsion energy = 1100.621046368879
Numeric. integr. density = 116.000046347351
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.046521 -0.071556 4.396085 0.001267 -0.000033 0.001302
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 570.8 date: Sat May 7 00:24:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09127E-07
Largest S eigenvalue : 4.59058E-06
Time after variat. SCF: 572.9
Time prior to 1st pass: 572.9
Total DFT energy = -885.341951700520
One electron energy = -3391.809893095926
Coulomb energy = 1517.767626914224
Exchange-Corr. energy = -111.948845258383
Nuclear repulsion energy = 1100.649159739565
Numeric. integr. density = 116.000046433475
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.026521 -0.071556 4.396085 -0.001266 0.000058 -0.001335
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 627.8 date: Sat May 7 00:25:04 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09113E-07
Largest S eigenvalue : 4.58506E-06
Time after variat. SCF: 629.9
Time prior to 1st pass: 630.0
Total DFT energy = -885.341957321250
One electron energy = -3391.785297075462
Coulomb energy = 1517.755197402498
Exchange-Corr. energy = -111.947835916586
Nuclear repulsion energy = 1100.635978268300
Numeric. integr. density = 116.000046222363
Total iterative time = 33.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.061556 4.396085 -0.000043 0.000282 -0.000042
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 684.6 date: Sat May 7 00:26:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09416E-07
Largest S eigenvalue : 4.57992E-06
Time after variat. SCF: 686.7
Time prior to 1st pass: 686.8
Total DFT energy = -885.341957569524
One electron energy = -3391.782242727435
Coulomb energy = 1517.753954764804
Exchange-Corr. energy = -111.947755928747
Nuclear repulsion energy = 1100.634086321853
Numeric. integr. density = 116.000046556387
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.081556 4.396085 0.000052 -0.000258 0.000043
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 741.7 date: Sat May 7 00:26:57 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09099E-07
Largest S eigenvalue : 4.58288E-06
Time after variat. SCF: 743.8
Time prior to 1st pass: 743.9
Total DFT energy = -885.341943107614
One electron energy = -3391.734393981829
Coulomb energy = 1517.730189545705
Exchange-Corr. energy = -111.945942721521
Nuclear repulsion energy = 1100.608204050031
Numeric. integr. density = 116.000046400086
Total iterative time = 32.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.406085 0.001311 -0.000026 0.002939
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 798.2 date: Sat May 7 00:27:54 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09412E-07
Largest S eigenvalue : 4.58185E-06
Time after variat. SCF: 800.4
Time prior to 1st pass: 800.4
Total DFT energy = -885.341942621948
One electron energy = -3391.833584345500
Coulomb energy = 1517.779206040225
Exchange-Corr. energy = -111.949667485169
Nuclear repulsion energy = 1100.662103168496
Numeric. integr. density = 116.000046410296
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.386085 -0.001354 0.000051 -0.003018
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 855.1 date: Sat May 7 00:28:51 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09861E-07
Largest S eigenvalue : 4.63433E-06
Time after variat. SCF: 857.3
Time prior to 1st pass: 857.3
Total DFT energy = -885.341923451257
One electron energy = -3391.704817523116
Coulomb energy = 1517.714517496668
Exchange-Corr. energy = -111.947340102241
Nuclear repulsion energy = 1100.595716677432
Numeric. integr. density = 116.000046037916
Total iterative time = 55.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.001244 0.000045 -0.001258
2 C 1.075765 -0.040869 2.605510 0.007037 -0.000223 0.000382
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 942.5 date: Sat May 7 00:30:18 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08646E-07
Largest S eigenvalue : 4.53208E-06
Time after variat. SCF: 944.6
Time prior to 1st pass: 944.6
Total DFT energy = -885.341923539095
One electron energy = -3391.864002990036
Coulomb energy = 1517.795341236750
Exchange-Corr. energy = -111.948283356288
Nuclear repulsion energy = 1100.675021570480
Numeric. integr. density = 116.000046763893
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.001251 -0.000021 0.001225
2 C 1.055765 -0.040869 2.605510 -0.007102 0.000184 -0.000405
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 1029.6 date: Sat May 7 00:31:45 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.10405E-07
Largest S eigenvalue : 4.57302E-06
Time after variat. SCF: 1031.8
Time prior to 1st pass: 1031.8
Total DFT energy = -885.341952052539
One electron energy = -3391.791072087464
Coulomb energy = 1517.759077629592
Exchange-Corr. energy = -111.947764381303
Nuclear repulsion energy = 1100.637806786637
Numeric. integr. density = 116.000046328469
Total iterative time = 33.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000046 -0.000388 0.000040
2 C 1.065765 -0.030869 2.605510 -0.000180 0.001368 -0.000040
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 1094.1 date: Sat May 7 00:32:50 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08897E-07
Largest S eigenvalue : 4.59290E-06
Time after variat. SCF: 1096.2
Time prior to 1st pass: 1096.2
Total DFT energy = -885.341951675467
One electron energy = -3391.775198557114
Coulomb energy = 1517.749456040745
Exchange-Corr. energy = -111.947807755963
Nuclear repulsion energy = 1100.631598596865
Numeric. integr. density = 116.000046412020
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000038 0.000411 -0.000044
2 C 1.065765 -0.050869 2.605510 0.000239 -0.001412 0.000026
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 1159.7 date: Sat May 7 00:33:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.12077E-07
Largest S eigenvalue : 4.61908E-06
Time after variat. SCF: 1161.8
Time prior to 1st pass: 1161.8
Total DFT energy = -885.341922211829
One electron energy = -3391.613889970100
Coulomb energy = 1517.668944468754
Exchange-Corr. energy = -111.946918463937
Nuclear repulsion energy = 1100.549941753455
Numeric. integr. density = 116.000046007733
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.001271 0.000056 -0.002866
2 C 1.065765 -0.040869 2.615510 0.000480 -0.000062 0.007372
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 1247.8 date: Sat May 7 00:35:24 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.06440E-07
Largest S eigenvalue : 4.54739E-06
Time after variat. SCF: 1249.9
Time prior to 1st pass: 1249.9
Total DFT energy = -885.341921670022
One electron energy = -3391.954247949699
Coulomb energy = 1517.840526351916
Exchange-Corr. energy = -111.948692616098
Nuclear repulsion energy = 1100.720492543859
Numeric. integr. density = 116.000046766356
Total iterative time = 56.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.001221 -0.000030 0.002782
2 C 1.065765 -0.040869 2.595510 -0.000303 0.000014 -0.007388
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 1336.8 date: Sat May 7 00:36:53 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08916E-07
Largest S eigenvalue : 4.57981E-06
Time after variat. SCF: 1338.9
Time prior to 1st pass: 1339.0
Total DFT energy = -885.341923739871
One electron energy = -3391.825154108505
Coulomb energy = 1517.776836550906
Exchange-Corr. energy = -111.948132370216
Nuclear repulsion energy = 1100.654526187944
Numeric. integr. density = 116.000046551672
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000083 0.000017 -0.000019
2 C 1.065765 -0.040869 2.605510 -0.003363 0.000074 -0.000542
3 C -1.531070 0.054505 2.495385 0.007044 -0.000236 0.000890
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 1431.7 date: Sat May 7 00:38:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09551E-07
Largest S eigenvalue : 4.58984E-06
Time after variat. SCF: 1433.8
Time prior to 1st pass: 1433.8
Total DFT energy = -885.341923914304
One electron energy = -3391.743336796346
Coulomb energy = 1517.732858768568
Exchange-Corr. energy = -111.947493412600
Nuclear repulsion energy = 1100.616047526074
Numeric. integr. density = 116.000046184924
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000085 0.000007 0.000007
2 C 1.065765 -0.040869 2.605510 0.003301 -0.000112 0.000522
3 C -1.551070 0.054505 2.495385 -0.006956 0.000245 -0.000953
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 1525.5 date: Sat May 7 00:40:01 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08808E-07
Largest S eigenvalue : 4.58316E-06
Time after variat. SCF: 1527.6
Time prior to 1st pass: 1527.7
Total DFT energy = -885.341952016845
One electron energy = -3391.784305723779
Coulomb energy = 1517.755314946783
Exchange-Corr. energy = -111.947847434980
Nuclear repulsion energy = 1100.634886195130
Numeric. integr. density = 116.000047448515
Total iterative time = 32.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000012 0.000069 0.000004
2 C 1.065765 -0.040869 2.605510 0.000128 -0.000637 0.000036
3 C -1.541070 0.064505 2.495385 -0.000265 0.001367 -0.000151
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 1597.5 date: Sat May 7 00:41:13 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.10083E-07
Largest S eigenvalue : 4.58168E-06
Time after variat. SCF: 1599.8
Time prior to 1st pass: 1599.8
Total DFT energy = -885.341952097572
One electron energy = -3391.781758867421
Coulomb energy = 1517.753124818519
Exchange-Corr. energy = -111.947726098381
Nuclear repulsion energy = 1100.634408049711
Numeric. integr. density = 116.000045297976
Total iterative time = 32.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000011 -0.000045 -0.000019
2 C 1.065765 -0.040869 2.605510 -0.000058 0.000592 -0.000045
3 C -1.541070 0.044505 2.495385 0.000243 -0.001356 0.000095
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 1669.7 date: Sat May 7 00:42:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09715E-07
Largest S eigenvalue : 4.59148E-06
Time after variat. SCF: 1671.8
Time prior to 1st pass: 1671.9
Total DFT energy = -885.341928812367
One electron energy = -3391.718187533409
Coulomb energy = 1517.719295670784
Exchange-Corr. energy = -111.947299696698
Nuclear repulsion energy = 1100.604262746956
Numeric. integr. density = 116.000046179791
Total iterative time = 54.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000266 0.000025 0.000054
2 C 1.065765 -0.040869 2.605510 0.000085 -0.000022 -0.001242
3 C -1.541070 0.054505 2.505385 0.000869 -0.000114 0.006038
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 1763.3 date: Sat May 7 00:43:59 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08792E-07
Largest S eigenvalue : 4.57517E-06
Time after variat. SCF: 1765.4
Time prior to 1st pass: 1765.4
Total DFT energy = -885.341928033257
One electron energy = -3391.850580299068
Coulomb energy = 1517.790527978490
Exchange-Corr. energy = -111.948322936327
Nuclear repulsion energy = 1100.666447223648
Numeric. integr. density = 116.000046634603
Total iterative time = 54.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000268 -0.000001 -0.000064
2 C 1.065765 -0.040869 2.605510 -0.000014 -0.000023 0.001233
3 C -1.541070 0.054505 2.485385 -0.000975 0.000130 -0.006133
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 1858.0 date: Sat May 7 00:45:34 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.06537E-07
Largest S eigenvalue : 4.52837E-06
Time after variat. SCF: 1860.3
Time prior to 1st pass: 1860.3
Total DFT energy = -885.341919294712
One electron energy = -3391.966033504120
Coulomb energy = 1517.844057677655
Exchange-Corr. energy = -111.949073091369
Nuclear repulsion energy = 1100.729129623122
Numeric. integr. density = 116.000046884792
Total iterative time = 33.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000044 0.000017 0.000022
2 C 1.065765 -0.040869 2.605510 -0.000260 0.000002 -0.000313
3 C -1.541070 0.054505 2.495385 -0.001895 0.000076 -0.001324
4 C -2.793172 0.154391 0.212090 0.007558 -0.000336 0.000127
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 1933.5 date: Sat May 7 00:46:49 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.12005E-07
Largest S eigenvalue : 4.63930E-06
Time after variat. SCF: 1935.6
Time prior to 1st pass: 1935.6
Total DFT energy = -885.341919283638
One electron energy = -3391.601685543089
Coulomb energy = 1517.665142879229
Exchange-Corr. energy = -111.946538869875
Nuclear repulsion energy = 1100.541162250097
Numeric. integr. density = 116.000045874727
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000047 0.000007 -0.000034
2 C 1.065765 -0.040869 2.605510 0.000319 -0.000046 0.000299
3 C -1.541070 0.054505 2.495385 0.001875 -0.000063 0.001239
4 C -2.813172 0.154391 0.212090 -0.007677 0.000339 -0.000073
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 2010.4 date: Sat May 7 00:48:06 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.10573E-07
Largest S eigenvalue : 4.57827E-06
Time after variat. SCF: 2012.5
Time prior to 1st pass: 2012.5
Total DFT energy = -885.341951796270
One electron energy = -3391.778026620173
Coulomb energy = 1517.752670134681
Exchange-Corr. energy = -111.947669621198
Nuclear repulsion energy = 1100.631074310419
Numeric. integr. density = 116.000046283471
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000063 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000047 0.000047 0.000006
3 C -1.541070 0.054505 2.495385 0.000076 -0.000614 0.000080
4 C -2.803172 0.164391 0.212090 -0.000342 0.001400 -0.000056
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 2088.1 date: Sat May 7 00:49:24 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08728E-07
Largest S eigenvalue : 4.58757E-06
Time after variat. SCF: 2090.3
Time prior to 1st pass: 2090.3
Total DFT energy = -885.341951798236
One electron energy = -3391.788247870885
Coulomb energy = 1517.755864516369
Exchange-Corr. energy = -111.947902598451
Nuclear repulsion energy = 1100.638334154731
Numeric. integr. density = 116.000046457600
Total iterative time = 33.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 -0.000039 -0.000009
2 C 1.065765 -0.040869 2.605510 0.000014 -0.000091 -0.000017
3 C -1.541070 0.054505 2.495385 -0.000087 0.000625 -0.000133
4 C -2.803172 0.144391 0.212090 0.000330 -0.001403 0.000117
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 2165.3 date: Sat May 7 00:50:41 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09996E-07
Largest S eigenvalue : 4.55255E-06
Time after variat. SCF: 2167.4
Time prior to 1st pass: 2167.4
Total DFT energy = -885.341924429322
One electron energy = -3391.779768276543
Coulomb energy = 1517.752836558333
Exchange-Corr. energy = -111.947844576762
Nuclear repulsion energy = 1100.632851865650
Numeric. integr. density = 116.000046572545
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000013 0.000013 0.000002
2 C 1.065765 -0.040869 2.605510 -0.000710 0.000013 0.000282
3 C -1.541070 0.054505 2.495385 -0.000720 0.000086 -0.002791
4 C -2.803172 0.154391 0.222090 0.000164 -0.000093 0.006859
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 2263.5 date: Sat May 7 00:52:19 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08488E-07
Largest S eigenvalue : 4.61274E-06
Time after variat. SCF: 2265.6
Time prior to 1st pass: 2265.7
Total DFT energy = -885.341925018216
One electron energy = -3391.789339013204
Coulomb energy = 1517.757172172713
Exchange-Corr. energy = -111.947783898448
Nuclear repulsion energy = 1100.638025720723
Numeric. integr. density = 116.000046238583
Total iterative time = 76.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000009 0.000011 -0.000013
2 C 1.065765 -0.040869 2.605510 0.000769 -0.000057 -0.000293
3 C -1.541070 0.054505 2.495385 0.000650 -0.000070 0.002647
4 C -2.803172 0.154391 0.202090 -0.000059 0.000083 -0.006784
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 2384.5 date: Sat May 7 00:54:20 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09326E-07
Largest S eigenvalue : 4.58573E-06
Time after variat. SCF: 2386.6
Time prior to 1st pass: 2386.6
Total DFT energy = -885.341938933921
One electron energy = -3391.840040763215
Coulomb energy = 1517.782488151083
Exchange-Corr. energy = -111.949935723703
Nuclear repulsion energy = 1100.665549401913
Numeric. integr. density = 116.000046416619
Total iterative time = 33.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000010 0.000011 0.000011
2 C 1.065765 -0.040869 2.605510 -0.000009 -0.000013 0.000003
3 C -1.541070 0.054505 2.495385 -0.000108 0.000015 -0.000054
4 C -2.803172 0.154391 0.212090 -0.003530 0.000174 -0.000082
5 H -4.825579 0.274688 0.144878 0.003737 -0.000214 0.000118
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 2464.2 date: Sat May 7 00:55:40 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09184E-07
Largest S eigenvalue : 4.57897E-06
Time after variat. SCF: 2466.4
Time prior to 1st pass: 2466.5
Total DFT energy = -885.341939196429
One electron energy = -3391.728002363509
Coulomb energy = 1517.726948667589
Exchange-Corr. energy = -111.945680171793
Nuclear repulsion energy = 1100.604794671284
Numeric. integr. density = 116.000046386099
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000007 0.000013 -0.000023
2 C 1.065765 -0.040869 2.605510 0.000071 -0.000031 -0.000014
3 C -1.541070 0.054505 2.495385 0.000091 -0.000003 -0.000006
4 C -2.803172 0.154391 0.212090 0.003402 -0.000169 0.000139
5 H -4.845579 0.274688 0.144878 -0.003659 0.000186 -0.000117
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 2541.0 date: Sat May 7 00:56:57 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09115E-07
Largest S eigenvalue : 4.58444E-06
Time after variat. SCF: 2543.1
Time prior to 1st pass: 2543.1
Total DFT energy = -885.341957496949
One electron energy = -3391.781232184921
Coulomb energy = 1517.753199434751
Exchange-Corr. energy = -111.947674785383
Nuclear repulsion energy = 1100.633750038604
Numeric. integr. density = 116.000046224090
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000014 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000033 0.000029 -0.000005
3 C -1.541070 0.054505 2.495385 -0.000001 0.000064 -0.000033
4 C -2.803172 0.154391 0.212090 0.000170 -0.000413 0.000038
5 H -4.835579 0.284688 0.144878 -0.000215 0.000270 0.000001
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 2620.2 date: Sat May 7 00:58:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09414E-07
Largest S eigenvalue : 4.58054E-06
Time after variat. SCF: 2622.3
Time prior to 1st pass: 2622.3
Total DFT energy = -885.341957256825
One electron energy = -3391.786309120796
Coulomb energy = 1517.755953104795
Exchange-Corr. energy = -111.947917072483
Nuclear repulsion energy = 1100.636315831660
Numeric. integr. density = 116.000046554225
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000010 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000029 -0.000073 -0.000008
3 C -1.541070 0.054505 2.495385 -0.000015 -0.000052 -0.000028
4 C -2.803172 0.154391 0.212090 -0.000171 0.000408 0.000023
5 H -4.835579 0.264688 0.144878 0.000171 -0.000288 -0.000003
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 2698.3 date: Sat May 7 00:59:34 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09064E-07
Largest S eigenvalue : 4.59005E-06
Time after variat. SCF: 2700.4
Time prior to 1st pass: 2700.5
Total DFT energy = -885.341955604282
One electron energy = -3391.785048053048
Coulomb energy = 1517.755370246094
Exchange-Corr. energy = -111.947903915543
Nuclear repulsion energy = 1100.635626118216
Numeric. integr. density = 116.000046421902
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000009 0.000012 0.000005
2 C 1.065765 -0.040869 2.605510 0.000021 -0.000019 -0.000060
3 C -1.541070 0.054505 2.495385 -0.000277 0.000022 0.000035
4 C -2.803172 0.154391 0.212090 -0.000119 -0.000005 -0.000566
5 H -4.835579 0.274688 0.154878 0.000096 -0.000008 0.000550
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 2776.0 date: Sat May 7 01:00:52 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09448E-07
Largest S eigenvalue : 4.57465E-06
Time after variat. SCF: 2778.1
Time prior to 1st pass: 2778.1
Total DFT energy = -885.341955732983
One electron energy = -3391.782668694222
Coulomb energy = 1517.753858880620
Exchange-Corr. energy = -111.947687779948
Nuclear repulsion energy = 1100.634541860567
Numeric. integr. density = 116.000046364682
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000012 0.000012 -0.000016
2 C 1.065765 -0.040869 2.605510 0.000041 -0.000024 0.000049
3 C -1.541070 0.054505 2.495385 0.000258 -0.000010 -0.000098
4 C -2.803172 0.154391 0.212090 0.000117 0.000002 0.000628
5 H -4.835579 0.274688 0.134878 -0.000137 -0.000013 -0.000553
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 2853.7 date: Sat May 7 01:02:09 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08604E-07
Largest S eigenvalue : 4.58699E-06
Time after variat. SCF: 2856.0
Time prior to 1st pass: 2856.0
Total DFT energy = -885.341926548773
One electron energy = -3391.827979991083
Coulomb energy = 1517.777705546967
Exchange-Corr. energy = -111.947930431444
Nuclear repulsion energy = 1100.656278326786
Numeric. integr. density = 116.000046734762
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000005 0.000012 0.000002
2 C 1.065765 -0.040869 2.605510 -0.000474 -0.000003 0.000247
3 C -1.541070 0.054505 2.495385 0.000562 -0.000006 0.000272
4 C -2.803172 0.154391 0.212090 -0.001923 0.000085 0.000693
5 H -4.835579 0.274688 0.144878 -0.000111 -0.000014 0.000251
6 C -1.375816 0.098109 -1.985996 0.006462 -0.000399 -0.000775
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 2957.0 date: Sat May 7 01:03:53 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09789E-07
Largest S eigenvalue : 4.57785E-06
Time after variat. SCF: 2959.1
Time prior to 1st pass: 2959.1
Total DFT energy = -885.341927105559
One electron energy = -3391.740532336084
Coulomb energy = 1517.731986610069
Exchange-Corr. energy = -111.947695024482
Nuclear repulsion energy = 1100.614313644938
Numeric. integr. density = 116.000046094455
Total iterative time = 54.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000007 0.000013 -0.000015
2 C 1.065765 -0.040869 2.605510 0.000534 -0.000041 -0.000258
3 C -1.541070 0.054505 2.495385 -0.000577 0.000018 -0.000331
4 C -2.803172 0.154391 0.212090 0.001919 -0.000089 -0.000663
5 H -4.835579 0.274688 0.144878 0.000083 -0.000007 -0.000256
6 C -1.395816 0.098109 -1.985996 -0.006346 0.000412 0.000787
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 3059.4 date: Sat May 7 01:05:35 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.11303E-07
Largest S eigenvalue : 4.59004E-06
Time after variat. SCF: 3061.6
Time prior to 1st pass: 3061.7
Total DFT energy = -885.341950870693
One electron energy = -3391.778694543761
Coulomb energy = 1517.751818247531
Exchange-Corr. energy = -111.947707160617
Nuclear repulsion energy = 1100.632632586153
Numeric. integr. density = 116.000045963791
Total iterative time = 32.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000007 -0.000010
2 C 1.065765 -0.040869 2.605510 0.000069 -0.000040 -0.000026
3 C -1.541070 0.054505 2.495385 -0.000057 0.000043 -0.000042
4 C -2.803172 0.154391 0.212090 0.000068 -0.000615 0.000064
5 H -4.835579 0.274688 0.144878 -0.000010 0.000051 -0.000015
6 C -1.385816 0.108109 -1.985996 -0.000394 0.001590 0.000112
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 3143.1 date: Sat May 7 01:06:59 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08114E-07
Largest S eigenvalue : 4.57537E-06
Time after variat. SCF: 3145.2
Time prior to 1st pass: 3145.2
Total DFT energy = -885.341951023677
One electron energy = -3391.787376917402
Coulomb energy = 1517.756610860748
Exchange-Corr. energy = -111.947867453290
Nuclear repulsion energy = 1100.636682486268
Numeric. integr. density = 116.000046754711
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000017 -0.000004
2 C 1.065765 -0.040869 2.605510 -0.000009 -0.000003 0.000014
3 C -1.541070 0.054505 2.495385 0.000041 -0.000031 -0.000018
4 C -2.803172 0.154391 0.212090 -0.000089 0.000614 0.000008
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000072 0.000012
6 C -1.385816 0.088109 -1.985996 0.000418 -0.001576 -0.000112
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 3223.1 date: Sat May 7 01:08:19 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.07085E-07
Largest S eigenvalue : 4.57270E-06
Time after variat. SCF: 3225.2
Time prior to 1st pass: 3225.3
Total DFT energy = -885.341929402304
One electron energy = -3391.827235284003
Coulomb energy = 1517.778922230796
Exchange-Corr. energy = -111.948344465609
Nuclear repulsion energy = 1100.654728116513
Numeric. integr. density = 116.000046500332
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000008 0.000012 -0.000004
2 C 1.065765 -0.040869 2.605510 0.000322 -0.000028 -0.000177
3 C -1.541070 0.054505 2.495385 -0.000226 0.000004 -0.000666
4 C -2.803172 0.154391 0.212090 0.001315 -0.000013 -0.002555
5 H -4.835579 0.274688 0.144878 -0.000013 -0.000026 0.000051
6 C -1.385816 0.098109 -1.975996 -0.000809 0.000125 0.005902
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 3324.5 date: Sat May 7 01:10:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.11421E-07
Largest S eigenvalue : 4.59233E-06
Time after variat. SCF: 3326.6
Time prior to 1st pass: 3326.6
Total DFT energy = -885.341929399191
One electron energy = -3391.741399705221
Coulomb energy = 1517.730802877488
Exchange-Corr. energy = -111.947275336943
Nuclear repulsion energy = 1100.615942765484
Numeric. integr. density = 116.000046247712
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000006 0.000012 -0.000009
2 C 1.065765 -0.040869 2.605510 -0.000259 -0.000016 0.000163
3 C -1.541070 0.054505 2.495385 0.000208 0.000008 0.000599
4 C -2.803172 0.154391 0.212090 -0.001278 0.000007 0.002552
5 H -4.835579 0.274688 0.144878 -0.000017 0.000005 -0.000052
6 C -1.385816 0.098109 -1.995996 0.000746 -0.000107 -0.005879
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 3426.5 date: Sat May 7 01:11:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09766E-07
Largest S eigenvalue : 4.57255E-06
Time after variat. SCF: 3428.6
Time prior to 1st pass: 3428.6
Total DFT energy = -885.341928520635
One electron energy = -3391.724769593936
Coulomb energy = 1517.725310573390
Exchange-Corr. energy = -111.947367094229
Nuclear repulsion energy = 1100.604897594140
Numeric. integr. density = 116.000045374859
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000018 0.000012 0.000025
2 C 1.065765 -0.040869 2.605510 0.000654 -0.000034 -0.000174
3 C -1.541070 0.054505 2.495385 -0.000471 0.000028 -0.000350
4 C -2.803172 0.154391 0.212090 -0.000274 -0.000005 0.000729
5 H -4.835579 0.274688 0.144878 -0.000009 -0.000006 0.000018
6 C -1.385816 0.098109 -1.985996 -0.002727 0.000082 -0.000150
7 C 1.273154 -0.012205 -2.042891 0.006073 -0.000126 -0.000074
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 3533.9 date: Sat May 7 01:13:30 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08691E-07
Largest S eigenvalue : 4.59211E-06
Time after variat. SCF: 3536.0
Time prior to 1st pass: 3536.0
Total DFT energy = -885.341927811577
One electron energy = -3391.843889193840
Coulomb energy = 1517.784466596481
Exchange-Corr. energy = -111.948254140933
Nuclear repulsion energy = 1100.665748926716
Numeric. integr. density = 116.000047172170
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000020 0.000012 -0.000037
2 C 1.065765 -0.040869 2.605510 -0.000594 -0.000010 0.000163
3 C -1.541070 0.054505 2.495385 0.000455 -0.000017 0.000290
4 C -2.803172 0.154391 0.212090 0.000266 0.000002 -0.000675
5 H -4.835579 0.274688 0.144878 -0.000022 -0.000015 -0.000021
6 C -1.385816 0.098109 -1.985996 0.002866 -0.000071 0.000153
7 C 1.253154 -0.012205 -2.042891 -0.006192 0.000149 0.000040
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 3641.0 date: Sat May 7 01:15:17 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.05395E-07
Largest S eigenvalue : 4.56354E-06
Time after variat. SCF: 3643.1
Time prior to 1st pass: 3643.1
Total DFT energy = -885.341949556591
One electron energy = -3391.780461353866
Coulomb energy = 1517.753062245973
Exchange-Corr. energy = -111.948238159617
Nuclear repulsion energy = 1100.633687710921
Numeric. integr. density = 116.000045965293
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000004 0.000067 -0.000008
2 C 1.065765 -0.040869 2.605510 0.000001 0.000037 0.000011
3 C -1.541070 0.054505 2.495385 0.000006 -0.000023 -0.000008
4 C -2.803172 0.154391 0.212090 0.000001 0.000057 0.000000
5 H -4.835579 0.274688 0.144878 -0.000008 0.000044 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000059 -0.000637 -0.000009
7 C 1.263154 -0.002205 -2.042891 -0.000138 0.001811 -0.000153
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 3723.9 date: Sat May 7 01:16:40 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.14394E-07
Largest S eigenvalue : 4.60286E-06
Time after variat. SCF: 3726.0
Time prior to 1st pass: 3726.1
Total DFT energy = -885.341949595436
One electron energy = -3391.785612544787
Coulomb energy = 1517.755324938964
Exchange-Corr. energy = -111.947334534997
Nuclear repulsion energy = 1100.635672545383
Numeric. integr. density = 116.000046801927
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000001 -0.000043 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000061 -0.000080 -0.000024
3 C -1.541070 0.054505 2.495385 -0.000022 0.000034 -0.000054
4 C -2.803172 0.154391 0.212090 -0.000016 -0.000059 0.000060
5 H -4.835579 0.274688 0.144878 -0.000022 -0.000065 -0.000001
6 C -1.385816 0.098109 -1.985996 -0.000042 0.000653 0.000015
7 C 1.263154 -0.022205 -2.042891 0.000132 -0.001794 0.000112
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 3809.5 date: Sat May 7 01:18:05 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08014E-07
Largest S eigenvalue : 4.59639E-06
Time after variat. SCF: 3811.6
Time prior to 1st pass: 3811.6
Total DFT energy = -885.341927826034
One electron energy = -3391.880264214168
Coulomb energy = 1517.802484347927
Exchange-Corr. energy = -111.948533677814
Nuclear repulsion energy = 1100.684385718022
Numeric. integr. density = 116.000047700219
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000034 0.000011 -0.000025
2 C 1.065765 -0.040869 2.605510 0.000290 -0.000020 -0.000548
3 C -1.541070 0.054505 2.495385 -0.000330 0.000021 -0.000173
4 C -2.803172 0.154391 0.212090 0.000270 -0.000024 0.000388
5 H -4.835579 0.274688 0.144878 0.000001 -0.000007 -0.000046
6 C -1.385816 0.098109 -1.985996 0.000374 -0.000049 -0.001234
7 C 1.263154 -0.012205 -2.032891 -0.000021 -0.000121 0.006188
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 3914.4 date: Sat May 7 01:19:50 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.10485E-07
Largest S eigenvalue : 4.56793E-06
Time after variat. SCF: 3916.5
Time prior to 1st pass: 3916.5
Total DFT energy = -885.341927987577
One electron energy = -3391.688217432586
Coulomb energy = 1517.707189510059
Exchange-Corr. energy = -111.947085498468
Nuclear repulsion energy = 1100.586185433417
Numeric. integr. density = 116.000044852733
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000030 0.000013 0.000013
2 C 1.065765 -0.040869 2.605510 -0.000226 -0.000023 0.000527
3 C -1.541070 0.054505 2.495385 0.000311 -0.000009 0.000110
4 C -2.803172 0.154391 0.212090 -0.000286 0.000020 -0.000325
5 H -4.835579 0.274688 0.144878 -0.000032 -0.000013 0.000043
6 C -1.385816 0.098109 -1.985996 -0.000355 0.000065 0.001241
7 C 1.263154 -0.012205 -2.052891 0.000093 0.000138 -0.006182
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 4021.9 date: Sat May 7 01:21:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.11591E-07
Largest S eigenvalue : 4.58963E-06
Time after variat. SCF: 4024.0
Time prior to 1st pass: 4024.1
Total DFT energy = -885.341932126197
One electron energy = -3391.726310325896
Coulomb energy = 1517.723076721121
Exchange-Corr. energy = -111.947282151873
Nuclear repulsion energy = 1100.608583630451
Numeric. integr. density = 116.000046117147
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000127 0.000028 -0.000112
2 C 1.065765 -0.040869 2.605510 -0.001608 -0.000030 0.001132
3 C -1.541070 0.054505 2.495385 -0.000365 0.000030 0.000217
4 C -2.803172 0.154391 0.212090 -0.000028 -0.000007 0.000075
5 H -4.835579 0.274688 0.144878 -0.000008 -0.000011 -0.000000
6 C -1.385816 0.098109 -1.985996 -0.000245 0.000007 -0.000301
7 C 1.263154 -0.012205 -2.042891 -0.001458 0.000090 -0.000833
8 C 2.405912 -0.092536 0.353624 0.005371 -0.000179 -0.000206
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 4130.1 date: Sat May 7 01:23:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.06962E-07
Largest S eigenvalue : 4.57508E-06
Time after variat. SCF: 4132.2
Time prior to 1st pass: 4132.2
Total DFT energy = -885.341931983222
One electron energy = -3391.842397632960
Coulomb energy = 1517.786659167346
Exchange-Corr. energy = -111.948335192720
Nuclear repulsion energy = 1100.662141675112
Numeric. integr. density = 116.000046683518
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000125 -0.000003 0.000100
2 C 1.065765 -0.040869 2.605510 0.001674 -0.000016 -0.001169
3 C -1.541070 0.054505 2.495385 0.000350 -0.000019 -0.000282
4 C -2.803172 0.154391 0.212090 0.000013 0.000004 -0.000014
5 H -4.835579 0.274688 0.144878 -0.000022 -0.000010 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000273 0.000008 0.000308
7 C 1.263154 -0.012205 -2.042891 0.001449 -0.000071 0.000811
8 C 2.385912 -0.092536 0.353624 -0.005351 0.000199 0.000285
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 4240.0 date: Sat May 7 01:25:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.11159E-07
Largest S eigenvalue : 4.58982E-06
Time after variat. SCF: 4242.1
Time prior to 1st pass: 4242.1
Total DFT energy = -885.341950879064
One electron energy = -3391.783404360982
Coulomb energy = 1517.754127311172
Exchange-Corr. energy = -111.947706081798
Nuclear repulsion energy = 1100.635032252544
Numeric. integr. density = 116.000045992720
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000000 0.000072 0.000000
2 C 1.065765 -0.040869 2.605510 0.000031 -0.000629 -0.000048
3 C -1.541070 0.054505 2.495385 0.000019 0.000040 -0.000020
4 C -2.803172 0.154391 0.212090 -0.000008 -0.000018 0.000004
5 H -4.835579 0.274688 0.144878 -0.000018 -0.000016 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000034 0.000045 0.000033
7 C 1.263154 -0.012205 -2.042891 0.000077 -0.000639 0.000025
8 C 2.395912 -0.082536 0.353624 -0.000215 0.001577 0.000208
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 4326.4 date: Sat May 7 01:26:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08257E-07
Largest S eigenvalue : 4.57560E-06
Time after variat. SCF: 4328.6
Time prior to 1st pass: 4328.6
Total DFT energy = -885.341951121266
One electron energy = -3391.782667485536
Coulomb energy = 1517.754302597788
Exchange-Corr. energy = -111.947868499267
Nuclear repulsion energy = 1100.634282265748
Numeric. integr. density = 116.000046732568
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000002 -0.000048 -0.000017
2 C 1.065765 -0.040869 2.605510 0.000027 0.000586 0.000044
3 C -1.541070 0.054505 2.495385 -0.000035 -0.000028 -0.000044
4 C -2.803172 0.154391 0.212090 -0.000007 0.000016 0.000059
5 H -4.835579 0.274688 0.144878 -0.000011 -0.000005 -0.000001
6 C -1.385816 0.098109 -1.985996 -0.000009 -0.000029 -0.000027
7 C 1.263154 -0.012205 -2.042891 -0.000087 0.000657 -0.000064
8 C 2.395912 -0.102536 0.353624 0.000176 -0.001556 -0.000148
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 4414.9 date: Sat May 7 01:28:11 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08807E-07
Largest S eigenvalue : 4.57443E-06
Time after variat. SCF: 4417.0
Time prior to 1st pass: 4417.0
Total DFT energy = -885.341923823631
One electron energy = -3391.764182242182
Coulomb energy = 1517.745092128948
Exchange-Corr. energy = -111.947951040738
Nuclear repulsion energy = 1100.625117330341
Numeric. integr. density = 116.000046129786
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000145 0.000009 -0.000179
2 C 1.065765 -0.040869 2.605510 0.000590 -0.000043 -0.002886
3 C -1.541070 0.054505 2.495385 0.000757 -0.000052 0.000265
4 C -2.803172 0.154391 0.212090 0.000002 0.000007 -0.000625
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000010 -0.000012
6 C -1.385816 0.098109 -1.985996 -0.000739 0.000048 0.000273
7 C 1.263154 -0.012205 -2.042891 -0.000283 0.000065 -0.002553
8 C 2.395912 -0.092536 0.363624 -0.000317 0.000205 0.006981
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 4521.9 date: Sat May 7 01:29:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09539E-07
Largest S eigenvalue : 4.59071E-06
Time after variat. SCF: 4524.0
Time prior to 1st pass: 4524.1
Total DFT energy = -885.341924328972
One electron energy = -3391.804270439275
Coulomb energy = 1517.764604511778
Exchange-Corr. energy = -111.947679175428
Nuclear repulsion energy = 1100.645420773953
Numeric. integr. density = 116.000046641903
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000142 0.000016 0.000162
2 C 1.065765 -0.040869 2.605510 -0.000479 -0.000003 0.002799
3 C -1.541070 0.054505 2.495385 -0.000772 0.000064 -0.000327
4 C -2.803172 0.154391 0.212090 -0.000018 -0.000010 0.000688
5 H -4.835579 0.274688 0.144878 -0.000016 -0.000011 0.000010
6 C -1.385816 0.098109 -1.985996 0.000768 -0.000032 -0.000268
7 C 1.263154 -0.012205 -2.042891 0.000318 -0.000050 0.002596
8 C 2.395912 -0.092536 0.343624 0.000178 -0.000176 -0.006926
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 4631.1 date: Sat May 7 01:31:47 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09188E-07
Largest S eigenvalue : 4.58772E-06
Time after variat. SCF: 4633.2
Time prior to 1st pass: 4633.3
Total DFT energy = -885.341930120607
One electron energy = -3391.661133310054
Coulomb energy = 1517.693644112933
Exchange-Corr. energy = -111.947698267918
Nuclear repulsion energy = 1100.573257344432
Numeric. integr. density = 116.000046516604
Total iterative time = 32.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000014 -0.000023
2 C 1.065765 -0.040869 2.605510 -0.000013 -0.000026 -0.000042
3 C -1.541070 0.054505 2.495385 -0.000011 0.000005 -0.000026
4 C -2.803172 0.154391 0.212090 -0.000041 0.000009 0.000028
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000010 0.000006
6 C -1.385816 0.098109 -1.985996 -0.000210 0.000025 0.000285
7 C 1.263154 -0.012205 -2.042891 -0.001182 -0.000003 0.000423
8 C 2.395912 -0.092536 0.353624 0.000166 -0.000021 0.000018
9 C 2.771447 0.114379 -4.454164 0.005674 0.000057 0.000591
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 4718.6 date: Sat May 7 01:33:14 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09321E-07
Largest S eigenvalue : 4.57687E-06
Time after variat. SCF: 4720.7
Time prior to 1st pass: 4720.8
Total DFT energy = -885.341930374950
One electron energy = -3391.906651235233
Coulomb energy = 1517.815578882165
Exchange-Corr. energy = -111.947896481558
Nuclear repulsion energy = 1100.697038459676
Numeric. integr. density = 116.000046259473
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000010 0.000010
2 C 1.065765 -0.040869 2.605510 0.000074 -0.000018 0.000030
3 C -1.541070 0.054505 2.495385 -0.000006 0.000007 -0.000034
4 C -2.803172 0.154391 0.212090 0.000026 -0.000011 0.000033
5 H -4.835579 0.274688 0.144878 -0.000014 -0.000011 -0.000009
6 C -1.385816 0.098109 -1.985996 0.000240 -0.000010 -0.000283
7 C 1.263154 -0.012205 -2.042891 0.001178 0.000020 -0.000474
8 C 2.395912 -0.092536 0.353624 -0.000213 0.000044 0.000040
9 C 2.751447 0.114379 -4.454164 -0.005612 0.000027 -0.000563
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 4808.3 date: Sat May 7 01:34:44 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09982E-07
Largest S eigenvalue : 4.59116E-06
Time after variat. SCF: 4810.4
Time prior to 1st pass: 4810.5
Total DFT energy = -885.341931444544
One electron energy = -3391.759258351167
Coulomb energy = 1517.740479886852
Exchange-Corr. energy = -111.947487037951
Nuclear repulsion energy = 1100.624334057723
Numeric. integr. density = 116.000046531585
Total iterative time = 33.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000011 0.000001
2 C 1.065765 -0.040869 2.605510 0.000033 0.000036 -0.000003
3 C -1.541070 0.054505 2.495385 0.000003 0.000002 -0.000047
4 C -2.803172 0.154391 0.212090 -0.000003 0.000056 0.000034
5 H -4.835579 0.274688 0.144878 -0.000023 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000030 0.000075 -0.000000
7 C 1.263154 -0.012205 -2.042891 -0.000096 -0.000711 0.000144
8 C 2.395912 -0.092536 0.353624 -0.000041 0.000082 0.000033
9 C 2.761447 0.124379 -4.454164 0.000043 0.005424 -0.000121
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 4895.3 date: Sat May 7 01:36:11 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08546E-07
Largest S eigenvalue : 4.57360E-06
Time after variat. SCF: 4922.0
Time prior to 1st pass: 4922.1
Total DFT energy = -885.341931359125
One electron energy = -3391.807698999743
Coulomb energy = 1517.768317613384
Exchange-Corr. energy = -111.948099374574
Nuclear repulsion energy = 1100.645549401808
Numeric. integr. density = 116.000046232309
Total iterative time = 32.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000013 -0.000015
2 C 1.065765 -0.040869 2.605510 0.000027 -0.000080 -0.000008
3 C -1.541070 0.054505 2.495385 -0.000019 0.000009 -0.000013
4 C -2.803172 0.154391 0.212090 -0.000012 -0.000059 0.000030
5 H -4.835579 0.274688 0.144878 -0.000008 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 -0.000007 -0.000059 0.000007
7 C 1.263154 -0.012205 -2.042891 0.000082 0.000731 -0.000173
8 C 2.395912 -0.092536 0.353624 -0.000005 -0.000060 0.000027
9 C 2.761447 0.104379 -4.454164 -0.000015 -0.005498 0.000063
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 5006.0 date: Sat May 7 01:38:02 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09420E-07
Largest S eigenvalue : 4.57411E-06
Time after variat. SCF: 5008.1
Time prior to 1st pass: 5008.1
Total DFT energy = -885.341932780896
One electron energy = -3391.980539288792
Coulomb energy = 1517.852151564367
Exchange-Corr. energy = -111.947930857639
Nuclear repulsion energy = 1100.734385801169
Numeric. integr. density = 116.000046220111
Total iterative time = 33.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000007 0.000010 -0.000004
2 C 1.065765 -0.040869 2.605510 0.000027 -0.000023 -0.000017
3 C -1.541070 0.054505 2.495385 -0.000000 0.000007 -0.000042
4 C -2.803172 0.154391 0.212090 -0.000049 0.000009 0.000013
5 H -4.835579 0.274688 0.144878 -0.000029 -0.000012 0.000006
6 C -1.385816 0.098109 -1.985996 0.000193 0.000027 0.000058
7 C 1.263154 -0.012205 -2.042891 0.000454 0.000043 -0.001660
8 C 2.395912 -0.092536 0.353624 0.000061 0.000018 -0.000317
9 C 2.761447 0.114379 -4.444164 0.000551 -0.000054 0.005061
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 5092.4 date: Sat May 7 01:39:28 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09092E-07
Largest S eigenvalue : 4.59025E-06
Time after variat. SCF: 5094.5
Time prior to 1st pass: 5094.5
Total DFT energy = -885.341932916592
One electron energy = -3391.587481648195
Coulomb energy = 1517.657200456659
Exchange-Corr. energy = -111.947664576524
Nuclear repulsion energy = 1100.536012851468
Numeric. integr. density = 116.000046554954
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 0.000014 -0.000009
2 C 1.065765 -0.040869 2.605510 0.000034 -0.000021 0.000006
3 C -1.541070 0.054505 2.495385 -0.000017 0.000005 -0.000019
4 C -2.803172 0.154391 0.212090 0.000033 -0.000012 0.000049
5 H -4.835579 0.274688 0.144878 -0.000002 -0.000009 -0.000009
6 C -1.385816 0.098109 -1.985996 -0.000166 -0.000011 -0.000054
7 C 1.263154 -0.012205 -2.042891 -0.000436 -0.000023 0.001581
8 C 2.395912 -0.092536 0.353624 -0.000104 0.000005 0.000371
9 C 2.761447 0.114379 -4.464164 -0.000622 0.000088 -0.005032
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 5181.4 date: Sat May 7 01:40:57 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09405E-07
Largest S eigenvalue : 4.58316E-06
Time after variat. SCF: 5183.5
Time prior to 1st pass: 5183.5
Total DFT energy = -885.341956055346
One electron energy = -3391.764099320681
Coulomb energy = 1517.745062390176
Exchange-Corr. energy = -111.947497761360
Nuclear repulsion energy = 1100.624578636518
Numeric. integr. density = 116.000046308846
Total iterative time = 32.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000012 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000020 -0.000025 -0.000001
3 C -1.541070 0.054505 2.495385 -0.000004 0.000006 -0.000029
4 C -2.803172 0.154391 0.212090 -0.000014 -0.000012 0.000030
5 H -4.835579 0.274688 0.144878 -0.000011 -0.000010 0.000000
6 C -1.385816 0.098109 -1.985996 0.000004 -0.000005 0.000014
7 C 1.263154 -0.012205 -2.042891 -0.000056 0.000170 0.000047
8 C 2.395912 -0.092536 0.353624 -0.000026 0.000014 0.000024
9 C 2.761447 0.114379 -4.454164 -0.000492 0.000432 0.000174
10 H 3.126417 -1.778645 -5.180416 0.000541 -0.000458 -0.000210
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 5267.5 date: Sat May 7 01:42:23 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09109E-07
Largest S eigenvalue : 4.58154E-06
Time after variat. SCF: 5269.6
Time prior to 1st pass: 5269.6
Total DFT energy = -885.341956081777
One electron energy = -3391.803554740687
Coulomb energy = 1517.764136805398
Exchange-Corr. energy = -111.948096375280
Nuclear repulsion energy = 1100.645558228792
Numeric. integr. density = 116.000046422129
Total iterative time = 33.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000012 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000041 -0.000019 -0.000011
3 C -1.541070 0.054505 2.495385 -0.000012 0.000006 -0.000032
4 C -2.803172 0.154391 0.212090 -0.000002 0.000009 0.000032
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000011 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000022 0.000020 -0.000008
7 C 1.263154 -0.012205 -2.042891 0.000047 -0.000152 -0.000084
8 C 2.395912 -0.092536 0.353624 -0.000020 0.000009 0.000036
9 C 2.761447 0.114379 -4.454164 0.000489 -0.000410 -0.000165
10 H 3.106417 -1.778645 -5.180416 -0.000530 0.000450 0.000206
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 5352.6 date: Sat May 7 01:43:48 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09581E-07
Largest S eigenvalue : 4.58325E-06
Time after variat. SCF: 5354.7
Time prior to 1st pass: 5354.7
Total DFT energy = -885.341943562976
One electron energy = -3391.819801642199
Coulomb energy = 1517.771980373887
Exchange-Corr. energy = -111.949382706063
Nuclear repulsion energy = 1100.655260411398
Numeric. integr. density = 116.000046439871
Total iterative time = 32.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000006 0.000012 0.000006
2 C 1.065765 -0.040869 2.605510 0.000058 -0.000027 -0.000013
3 C -1.541070 0.054505 2.495385 -0.000023 0.000008 -0.000007
4 C -2.803172 0.154391 0.212090 -0.000012 -0.000005 0.000003
5 H -4.835579 0.274688 0.144878 -0.000030 -0.000009 -0.000000
6 C -1.385816 0.098109 -1.985996 0.000022 0.000007 -0.000008
7 C 1.263154 -0.012205 -2.042891 0.000020 0.000059 -0.000054
8 C 2.395912 -0.092536 0.353624 -0.000018 0.000010 0.000017
9 C 2.761447 0.114379 -4.454164 0.000408 -0.002752 -0.000846
10 H 3.116417 -1.768645 -5.180416 -0.000464 0.003003 0.000963
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 5438.2 date: Sat May 7 01:45:14 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08929E-07
Largest S eigenvalue : 4.58144E-06
Time after variat. SCF: 5440.3
Time prior to 1st pass: 5440.3
Total DFT energy = -885.341943763208
One electron energy = -3391.748067399655
Coulomb energy = 1517.737333729389
Exchange-Corr. energy = -111.946226837882
Nuclear repulsion energy = 1100.615016744941
Numeric. integr. density = 116.000046315108
Total iterative time = 33.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 0.000012 -0.000019
2 C 1.065765 -0.040869 2.605510 0.000004 -0.000017 0.000002
3 C -1.541070 0.054505 2.495385 0.000006 0.000004 -0.000053
4 C -2.803172 0.154391 0.212090 -0.000003 0.000002 0.000058
5 H -4.835579 0.274688 0.144878 -0.000002 -0.000012 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000004 0.000008 0.000014
7 C 1.263154 -0.012205 -2.042891 -0.000029 -0.000040 0.000016
8 C 2.395912 -0.092536 0.353624 -0.000029 0.000012 0.000042
9 C 2.761447 0.114379 -4.454164 -0.000389 0.002689 0.000815
10 H 3.116417 -1.788645 -5.180416 0.000452 -0.002927 -0.000927
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 5525.0 date: Sat May 7 01:46:41 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09045E-07
Largest S eigenvalue : 4.58111E-06
Time after variat. SCF: 5527.2
Time prior to 1st pass: 5527.2
Total DFT energy = -885.341954466880
One electron energy = -3391.818789156669
Coulomb energy = 1517.771590219326
Exchange-Corr. energy = -111.948421584048
Nuclear repulsion energy = 1100.653666054512
Numeric. integr. density = 116.000046451661
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000006 0.000011 0.000002
2 C 1.065765 -0.040869 2.605510 0.000038 -0.000009 -0.000015
3 C -1.541070 0.054505 2.495385 -0.000010 0.000007 -0.000022
4 C -2.803172 0.154391 0.212090 -0.000007 0.000007 0.000014
5 H -4.835579 0.274688 0.144878 -0.000022 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000017 0.000012 -0.000006
7 C 1.263154 -0.012205 -2.042891 0.000056 -0.000248 -0.000150
8 C 2.395912 -0.092536 0.353624 -0.000015 0.000025 0.000014
9 C 2.761447 0.114379 -4.454164 0.000169 -0.000863 -0.000741
10 H 3.116417 -1.778645 -5.170416 -0.000208 0.000947 0.000842
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 5610.8 date: Sat May 7 01:48:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09470E-07
Largest S eigenvalue : 4.58358E-06
Time after variat. SCF: 5612.9
Time prior to 1st pass: 5612.9
Total DFT energy = -885.341954470341
One electron energy = -3391.748906138871
Coulomb energy = 1517.737626550901
Exchange-Corr. energy = -111.947172724183
Nuclear repulsion energy = 1100.616497841812
Numeric. integr. density = 116.000046268667
Total iterative time = 33.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 0.000013 -0.000015
2 C 1.065765 -0.040869 2.605510 0.000024 -0.000035 0.000003
3 C -1.541070 0.054505 2.495385 -0.000007 0.000005 -0.000037
4 C -2.803172 0.154391 0.212090 -0.000008 -0.000010 0.000047
5 H -4.835579 0.274688 0.144878 -0.000010 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000010 0.000004 0.000010
7 C 1.263154 -0.012205 -2.042891 -0.000062 0.000263 0.000111
8 C 2.395912 -0.092536 0.353624 -0.000032 -0.000002 0.000044
9 C 2.761447 0.114379 -4.454164 -0.000169 0.000872 0.000753
10 H 3.116417 -1.778645 -5.190416 0.000212 -0.000941 -0.000847
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 5699.2 date: Sat May 7 01:49:35 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09420E-07
Largest S eigenvalue : 4.58356E-06
Time after variat. SCF: 5701.3
Time prior to 1st pass: 5701.3
Total DFT energy = -885.341952064358
One electron energy = -3391.781500190375
Coulomb energy = 1517.753851484127
Exchange-Corr. energy = -111.948583523978
Nuclear repulsion energy = 1100.634280165868
Numeric. integr. density = 116.000046091409
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000000 0.000012 -0.000003
2 C 1.065765 -0.040869 2.605510 0.000041 -0.000014 -0.000001
3 C -1.541070 0.054505 2.495385 -0.000014 0.000006 -0.000023
4 C -2.803172 0.154391 0.212090 -0.000012 0.000002 0.000027
5 H -4.835579 0.274688 0.144878 -0.000012 -0.000012 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000018 -0.000002 -0.000004
7 C 1.263154 -0.012205 -2.042891 0.000112 -0.000107 0.000111
8 C 2.395912 -0.092536 0.353624 -0.000046 0.000019 0.000051
9 C 2.761447 0.114379 -4.454164 -0.001199 0.000728 -0.000963
10 H 3.116417 -1.778645 -5.180416 -0.000032 0.000018 -0.000044
11 H 1.751096 1.151240 -5.900142 0.001318 -0.000775 0.001024
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 5789.4 date: Sat May 7 01:51:05 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09090E-07
Largest S eigenvalue : 4.58114E-06
Time after variat. SCF: 5791.5
Time prior to 1st pass: 5791.5
Total DFT energy = -885.341952137798
One electron energy = -3391.786238824955
Coulomb energy = 1517.755393059903
Exchange-Corr. energy = -111.947013983430
Nuclear repulsion energy = 1100.635907610683
Numeric. integr. density = 116.000046685702
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000013 -0.000010
2 C 1.065765 -0.040869 2.605510 0.000020 -0.000030 -0.000011
3 C -1.541070 0.054505 2.495385 -0.000004 0.000006 -0.000036
4 C -2.803172 0.154391 0.212090 -0.000003 -0.000004 0.000034
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000009 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000007 0.000018 0.000009
7 C 1.263154 -0.012205 -2.042891 -0.000119 0.000123 -0.000150
8 C 2.395912 -0.092536 0.353624 -0.000001 0.000004 0.000009
9 C 2.761447 0.114379 -4.454164 0.001200 -0.000700 0.000955
10 H 3.116417 -1.778645 -5.180416 0.000038 -0.000019 0.000042
11 H 1.731096 1.151240 -5.900142 -0.001309 0.000765 -0.001008
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 5877.9 date: Sat May 7 01:52:34 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09380E-07
Largest S eigenvalue : 4.58247E-06
Time after variat. SCF: 5880.0
Time prior to 1st pass: 5880.1
Total DFT energy = -885.341952626899
One electron energy = -3391.759317172959
Coulomb energy = 1517.742872799577
Exchange-Corr. energy = -111.946963621111
Nuclear repulsion energy = 1100.621455367594
Numeric. integr. density = 116.000046272017
Total iterative time = 33.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000003 0.000011 -0.000015
2 C 1.065765 -0.040869 2.605510 0.000027 -0.000021 -0.000013
3 C -1.541070 0.054505 2.495385 -0.000008 0.000006 -0.000035
4 C -2.803172 0.154391 0.212090 -0.000009 -0.000001 0.000042
5 H -4.835579 0.274688 0.144878 -0.000007 -0.000012 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000004 0.000012 0.000006
7 C 1.263154 -0.012205 -2.042891 0.000000 -0.000005 -0.000047
8 C 2.395912 -0.092536 0.353624 -0.000022 0.000015 0.000043
9 C 2.761447 0.114379 -4.454164 0.000672 -0.001145 0.000987
10 H 3.116417 -1.778645 -5.180416 0.000156 -0.000157 0.000207
11 H 1.741096 1.161240 -5.900142 -0.000764 0.001213 -0.001058
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 5964.1 date: Sat May 7 01:54:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09129E-07
Largest S eigenvalue : 4.58223E-06
Time after variat. SCF: 5966.3
Time prior to 1st pass: 5966.3
Total DFT energy = -885.341952661696
One electron energy = -3391.808345598170
Coulomb energy = 1517.766334169805
Exchange-Corr. energy = -111.948633460303
Nuclear repulsion energy = 1100.648692226972
Numeric. integr. density = 116.000046501578
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000004 0.000013 0.000001
2 C 1.065765 -0.040869 2.605510 0.000035 -0.000023 0.000002
3 C -1.541070 0.054505 2.495385 -0.000010 0.000006 -0.000024
4 C -2.803172 0.154391 0.212090 -0.000007 -0.000001 0.000020
5 H -4.835579 0.274688 0.144878 -0.000025 -0.000009 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000021 0.000004 -0.000001
7 C 1.263154 -0.012205 -2.042891 -0.000009 0.000023 0.000009
8 C 2.395912 -0.092536 0.353624 -0.000025 0.000008 0.000016
9 C 2.761447 0.114379 -4.454164 -0.000683 0.001160 -0.000998
10 H 3.116417 -1.778645 -5.180416 -0.000150 0.000156 -0.000210
11 H 1.741096 1.141240 -5.900142 0.000785 -0.001211 0.001073
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 6052.9 date: Sat May 7 01:55:29 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09321E-07
Largest S eigenvalue : 4.58213E-06
Time after variat. SCF: 6055.0
Time prior to 1st pass: 6055.0
Total DFT energy = -885.341948683110
One electron energy = -3391.830784483764
Coulomb energy = 1517.777634738357
Exchange-Corr. energy = -111.949092223578
Nuclear repulsion energy = 1100.660293285875
Numeric. integr. density = 116.000046164727
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000008 0.000011 0.000003
2 C 1.065765 -0.040869 2.605510 0.000035 -0.000027 -0.000016
3 C -1.541070 0.054505 2.495385 -0.000019 0.000008 -0.000018
4 C -2.803172 0.154391 0.212090 -0.000009 -0.000006 0.000006
5 H -4.835579 0.274688 0.144878 -0.000023 -0.000009 0.000000
6 C -1.385816 0.098109 -1.985996 0.000008 -0.000002 -0.000004
7 C 1.263154 -0.012205 -2.042891 -0.000138 0.000141 -0.000268
8 C 2.395912 -0.092536 0.353624 0.000013 0.000019 -0.000005
9 C 2.761447 0.114379 -4.454164 -0.000960 0.001004 -0.001786
10 H 3.116417 -1.778645 -5.180416 0.000058 -0.000041 0.000091
11 H 1.741096 1.151240 -5.890142 0.001042 -0.001079 0.001990
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 6140.8 date: Sat May 7 01:56:57 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09190E-07
Largest S eigenvalue : 4.58257E-06
Time after variat. SCF: 6142.9
Time prior to 1st pass: 6143.0
Total DFT energy = -885.341948791337
One electron energy = -3391.737038924133
Coulomb energy = 1517.731651203669
Exchange-Corr. energy = -111.946510326875
Nuclear repulsion energy = 1100.609949256003
Numeric. integr. density = 116.000046561584
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000007 0.000013 -0.000016
2 C 1.065765 -0.040869 2.605510 0.000027 -0.000017 0.000004
3 C -1.541070 0.054505 2.495385 0.000002 0.000004 -0.000042
4 C -2.803172 0.154391 0.212090 -0.000006 0.000003 0.000056
5 H -4.835579 0.274688 0.144878 -0.000009 -0.000011 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000018 0.000018 0.000008
7 C 1.263154 -0.012205 -2.042891 0.000128 -0.000121 0.000226
8 C 2.395912 -0.092536 0.353624 -0.000060 0.000003 0.000064
9 C 2.761447 0.114379 -4.454164 0.000931 -0.000960 0.001769
10 H 3.116417 -1.778645 -5.180416 -0.000050 0.000038 -0.000091
11 H 1.741096 1.151240 -5.910142 -0.001005 0.001051 -0.001966
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 6228.1 date: Sat May 7 01:58:24 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09133E-07
Largest S eigenvalue : 4.58202E-06
Time after variat. SCF: 6230.2
Time prior to 1st pass: 6230.3
Total DFT energy = -885.341944434382
One electron energy = -3391.741247238429
Coulomb energy = 1517.733489644899
Exchange-Corr. energy = -111.946228225159
Nuclear repulsion energy = 1100.612041384307
Numeric. integr. density = 116.000046679459
Total iterative time = 33.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000000 0.000012 -0.000012
2 C 1.065765 -0.040869 2.605510 0.000007 -0.000018 0.000001
3 C -1.541070 0.054505 2.495385 -0.000001 0.000004 -0.000047
4 C -2.803172 0.154391 0.212090 -0.000009 -0.000001 0.000042
5 H -4.835579 0.274688 0.144878 -0.000002 -0.000010 -0.000000
6 C -1.385816 0.098109 -1.985996 0.000001 -0.000003 0.000033
7 C 1.263154 -0.012205 -2.042891 -0.000184 -0.000045 -0.000008
8 C 2.395912 -0.092536 0.353624 -0.000030 0.000026 0.000034
9 C 2.761447 0.114379 -4.454164 -0.002555 -0.001048 -0.000386
10 H 3.116417 -1.778645 -5.180416 0.000055 0.000009 -0.000003
11 H 1.741096 1.151240 -5.900142 -0.000118 -0.000053 -0.000029
12 H 4.590563 1.009466 -4.143068 0.002810 0.001143 0.000416
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 6316.3 date: Sat May 7 01:59:52 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09378E-07
Largest S eigenvalue : 4.58268E-06
Time after variat. SCF: 6318.4
Time prior to 1st pass: 6318.4
Total DFT energy = -885.341944222784
One electron energy = -3391.826660085465
Coulomb energy = 1517.775841663909
Exchange-Corr. energy = -111.949381045494
Nuclear repulsion energy = 1100.658255244267
Numeric. integr. density = 116.000046050123
Total iterative time = 32.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000002 0.000012 -0.000002
2 C 1.065765 -0.040869 2.605510 0.000055 -0.000026 -0.000014
3 C -1.541070 0.054505 2.495385 -0.000016 0.000008 -0.000013
4 C -2.803172 0.154391 0.212090 -0.000006 -0.000002 0.000020
5 H -4.835579 0.274688 0.144878 -0.000029 -0.000011 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000024 0.000019 -0.000027
7 C 1.263154 -0.012205 -2.042891 0.000176 0.000064 -0.000029
8 C 2.395912 -0.092536 0.353624 -0.000016 -0.000003 0.000026
9 C 2.761447 0.114379 -4.454164 0.002622 0.001107 0.000409
10 H 3.116417 -1.778645 -5.180416 -0.000051 -0.000013 0.000001
11 H 1.741096 1.151240 -5.900142 0.000127 0.000056 0.000026
12 H 4.570563 1.009466 -4.143068 -0.002871 -0.001181 -0.000429
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 6404.3 date: Sat May 7 02:01:20 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09394E-07
Largest S eigenvalue : 4.58255E-06
Time after variat. SCF: 6406.8
Time prior to 1st pass: 6406.8
Total DFT energy = -885.341953606889
One electron energy = -3391.761341609098
Coulomb energy = 1517.743916126621
Exchange-Corr. energy = -111.947085059156
Nuclear repulsion energy = 1100.622556934744
Numeric. integr. density = 116.000046242535
Total iterative time = 32.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000003 0.000011 -0.000014
2 C 1.065765 -0.040869 2.605510 0.000023 -0.000022 -0.000001
3 C -1.541070 0.054505 2.495385 -0.000005 0.000005 -0.000031
4 C -2.803172 0.154391 0.212090 -0.000001 -0.000001 0.000030
5 H -4.835579 0.274688 0.144878 -0.000008 -0.000012 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000000 0.000013 0.000008
7 C 1.263154 -0.012205 -2.042891 0.000019 -0.000008 -0.000040
8 C 2.395912 -0.092536 0.353624 -0.000022 0.000014 0.000038
9 C 2.761447 0.114379 -4.454164 -0.001061 -0.000967 -0.000155
10 H 3.116417 -1.778645 -5.180416 -0.000262 -0.000134 -0.000049
11 H 1.741096 1.151240 -5.900142 0.000153 0.000086 0.000003
12 H 4.580563 1.019466 -4.143068 0.001158 0.001018 0.000210
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 6492.1 date: Sat May 7 02:02:48 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09115E-07
Largest S eigenvalue : 4.58215E-06
Time after variat. SCF: 6494.2
Time prior to 1st pass: 6494.3
Total DFT energy = -885.341953695212
One electron energy = -3391.806297667173
Coulomb energy = 1517.765277044426
Exchange-Corr. energy = -111.948510632168
Nuclear repulsion energy = 1100.647577559703
Numeric. integr. density = 116.000046530504
Total iterative time = 33.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000013 0.000001
2 C 1.065765 -0.040869 2.605510 0.000038 -0.000022 -0.000011
3 C -1.541070 0.054505 2.495385 -0.000012 0.000006 -0.000028
4 C -2.803172 0.154391 0.212090 -0.000015 -0.000002 0.000032
5 H -4.835579 0.274688 0.144878 -0.000023 -0.000009 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000025 0.000003 -0.000002
7 C 1.263154 -0.012205 -2.042891 -0.000027 0.000026 0.000001
8 C 2.395912 -0.092536 0.353624 -0.000025 0.000009 0.000021
9 C 2.761447 0.114379 -4.454164 0.001076 0.000977 0.000164
10 H 3.116417 -1.778645 -5.180416 0.000269 0.000135 0.000049
11 H 1.741096 1.151240 -5.900142 -0.000145 -0.000084 -0.000004
12 H 4.580563 0.999466 -4.143068 -0.001167 -0.001010 -0.000211
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 6578.6 date: Sat May 7 02:04:14 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09143E-07
Largest S eigenvalue : 4.58118E-06
Time after variat. SCF: 6580.7
Time prior to 1st pass: 6580.8
Total DFT energy = -885.341955510366
One electron energy = -3391.805625317917
Coulomb energy = 1517.764854335284
Exchange-Corr. energy = -111.947632795023
Nuclear repulsion energy = 1100.646448267290
Numeric. integr. density = 116.000046552136
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000013 -0.000002
2 C 1.065765 -0.040869 2.605510 0.000034 -0.000027 -0.000007
3 C -1.541070 0.054505 2.495385 -0.000007 0.000007 -0.000032
4 C -2.803172 0.154391 0.212090 0.000003 -0.000011 0.000033
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000010 -0.000004
6 C -1.385816 0.098109 -1.985996 0.000023 0.000006 -0.000045
7 C 1.263154 -0.012205 -2.042891 0.000281 0.000147 0.000025
8 C 2.395912 -0.092536 0.353624 -0.000024 0.000015 0.000038
9 C 2.761447 0.114379 -4.454164 -0.000419 -0.000190 -0.000571
10 H 3.116417 -1.778645 -5.180416 -0.000106 -0.000035 -0.000019
11 H 1.741096 1.151240 -5.900142 -0.000171 -0.000117 -0.000021
12 H 4.580563 1.009466 -4.133068 0.000422 0.000212 0.000654
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 6664.5 date: Sat May 7 02:05:40 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09367E-07
Largest S eigenvalue : 4.58352E-06
Time after variat. SCF: 6666.7
Time prior to 1st pass: 6666.7
Total DFT energy = -885.341955548700
One electron energy = -3391.762049384547
Coulomb energy = 1517.744357492841
Exchange-Corr. energy = -111.947962183576
Nuclear repulsion energy = 1100.623698526581
Numeric. integr. density = 116.000046221543
Total iterative time = 32.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000001 0.000011 -0.000010
2 C 1.065765 -0.040869 2.605510 0.000028 -0.000017 -0.000006
3 C -1.541070 0.054505 2.495385 -0.000009 0.000005 -0.000029
4 C -2.803172 0.154391 0.212090 -0.000019 0.000008 0.000028
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000011 0.000002
6 C -1.385816 0.098109 -1.985996 0.000003 0.000009 0.000049
7 C 1.263154 -0.012205 -2.042891 -0.000288 -0.000130 -0.000063
8 C 2.395912 -0.092536 0.353624 -0.000022 0.000009 0.000022
9 C 2.761447 0.114379 -4.454164 0.000410 0.000201 0.000575
10 H 3.116417 -1.778645 -5.180416 0.000112 0.000033 0.000017
11 H 1.741096 1.151240 -5.900142 0.000180 0.000120 0.000019
12 H 4.580563 1.009466 -4.153068 -0.000410 -0.000204 -0.000647
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 6755.1 date: Sat May 7 02:07:11 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09342E-07
Largest S eigenvalue : 4.58654E-06
Time after variat. SCF: 6757.2
Time prior to 1st pass: 6757.2
Total DFT energy = -885.341927198478
One electron energy = -3391.685328513322
Coulomb energy = 1517.708500226001
Exchange-Corr. energy = -111.949475806358
Nuclear repulsion energy = 1100.584376895201
Numeric. integr. density = 116.000047107970
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000014 -0.000007 -0.000027
2 C 1.065765 -0.040869 2.605510 -0.000341 0.000033 0.000143
3 C -1.541070 0.054505 2.495385 0.000057 0.000013 0.000006
4 C -2.803172 0.154391 0.212090 0.000006 -0.000002 0.000016
5 H -4.835579 0.274688 0.144878 -0.000021 -0.000012 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000047 0.000019 -0.000014
7 C 1.263154 -0.012205 -2.042891 -0.000168 -0.000011 -0.000213
8 C 2.395912 -0.092536 0.353624 -0.001142 -0.000001 0.000055
9 C 2.761447 0.114379 -4.454164 -0.000024 0.000033 0.000021
10 H 3.116417 -1.778645 -5.180416 0.000009 0.000001 0.000016
11 H 1.741096 1.151240 -5.900142 -0.000011 0.000001 0.000005
12 H 4.580563 1.009466 -4.143068 0.000015 -0.000018 0.000016
13 N 5.188427 -0.260706 0.606430 0.006329 -0.000478 0.000136
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 6863.9 date: Sat May 7 02:09:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09188E-07
Largest S eigenvalue : 4.57804E-06
Time after variat. SCF: 6866.0
Time prior to 1st pass: 6866.1
Total DFT energy = -885.341927469994
One electron energy = -3391.882967845389
Coulomb energy = 1517.801152461499
Exchange-Corr. energy = -111.946134352187
Nuclear repulsion energy = 1100.686022266081
Numeric. integr. density = 116.000045757832
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000013 0.000032 0.000015
2 C 1.065765 -0.040869 2.605510 0.000410 -0.000079 -0.000158
3 C -1.541070 0.054505 2.495385 -0.000074 -0.000001 -0.000069
4 C -2.803172 0.154391 0.212090 -0.000022 -0.000001 0.000045
5 H -4.835579 0.274688 0.144878 -0.000009 -0.000009 -0.000001
6 C -1.385816 0.098109 -1.985996 -0.000023 -0.000003 0.000021
7 C 1.263154 -0.012205 -2.042891 0.000166 0.000030 0.000179
8 C 2.395912 -0.092536 0.353624 0.001157 0.000019 0.000011
9 C 2.761447 0.114379 -4.454164 0.000024 -0.000017 -0.000014
10 H 3.116417 -1.778645 -5.180416 -0.000003 -0.000003 -0.000018
11 H 1.741096 1.151240 -5.900142 0.000020 0.000002 -0.000006
12 H 4.580563 1.009466 -4.143068 -0.000009 0.000024 -0.000015
13 N 5.168427 -0.260706 0.606430 -0.006307 0.000457 -0.000115
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 6972.9 date: Sat May 7 02:10:49 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09102E-07
Largest S eigenvalue : 4.57786E-06
Time after variat. SCF: 6975.1
Time prior to 1st pass: 6975.2
Total DFT energy = -885.341934159439
One electron energy = -3391.787393775794
Coulomb energy = 1517.756583512305
Exchange-Corr. energy = -111.947546838017
Nuclear repulsion energy = 1100.636422942068
Numeric. integr. density = 116.000046523019
Total iterative time = 54.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000011 -0.000029 -0.000025
2 C 1.065765 -0.040869 2.605510 -0.000011 -0.000028 0.000004
3 C -1.541070 0.054505 2.495385 0.000007 0.000085 -0.000036
4 C -2.803172 0.154391 0.212090 -0.000011 -0.000014 0.000027
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000014 -0.000002
6 C -1.385816 0.098109 -1.985996 -0.000005 0.000080 0.000009
7 C 1.263154 -0.012205 -2.042891 0.000015 -0.000004 0.000012
8 C 2.395912 -0.092536 0.353624 0.000001 -0.000734 0.000151
9 C 2.761447 0.114379 -4.454164 0.000016 -0.000063 0.000006
10 H 3.116417 -1.778645 -5.180416 -0.000002 -0.000001 -0.000026
11 H 1.741096 1.151240 -5.900142 0.000018 0.000003 0.000002
12 H 4.580563 1.009466 -4.143068 0.000011 0.000030 0.000006
13 N 5.178427 -0.250706 0.606430 -0.000377 0.004942 0.003185
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 7081.7 date: Sat May 7 02:12:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09416E-07
Largest S eigenvalue : 4.58683E-06
Time after variat. SCF: 7084.1
Time prior to 1st pass: 7084.1
Total DFT energy = -885.341934008383
One electron energy = -3391.779682843459
Coulomb energy = 1517.752405789345
Exchange-Corr. energy = -111.948042568304
Nuclear repulsion energy = 1100.633385614035
Numeric. integr. density = 116.000046258284
Total iterative time = 56.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000008 0.000053 0.000012
2 C 1.065765 -0.040869 2.605510 0.000073 -0.000016 -0.000017
3 C -1.541070 0.054505 2.495385 -0.000025 -0.000073 -0.000025
4 C -2.803172 0.154391 0.212090 -0.000004 0.000011 0.000032
5 H -4.835579 0.274688 0.144878 -0.000016 -0.000007 0.000000
6 C -1.385816 0.098109 -1.985996 0.000032 -0.000064 -0.000003
7 C 1.263154 -0.012205 -2.042891 -0.000025 0.000021 -0.000049
8 C 2.395912 -0.092536 0.353624 -0.000048 0.000758 -0.000092
9 C 2.761447 0.114379 -4.454164 -0.000017 0.000078 0.000002
10 H 3.116417 -1.778645 -5.180416 0.000008 -0.000000 0.000025
11 H 1.741096 1.151240 -5.900142 -0.000009 -0.000001 -0.000003
12 H 4.580563 1.009466 -4.143068 -0.000005 -0.000025 -0.000005
13 N 5.178427 -0.270706 0.606430 0.000513 -0.004971 -0.003164
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 7192.7 date: Sat May 7 02:14:28 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09312E-07
Largest S eigenvalue : 4.58480E-06
Time after variat. SCF: 7194.8
Time prior to 1st pass: 7194.8
Total DFT energy = -885.341925499830
One electron energy = -3391.760019444454
Coulomb energy = 1517.743503141300
Exchange-Corr. energy = -111.948098047596
Nuclear repulsion energy = 1100.622688850920
Numeric. integr. density = 116.000045916560
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000017 0.000012 -0.000027
2 C 1.065765 -0.040869 2.605510 0.000331 -0.000042 0.000112
3 C -1.541070 0.054505 2.495385 0.000036 -0.000000 -0.000095
4 C -2.803172 0.154391 0.212090 -0.000009 0.000003 -0.000002
5 H -4.835579 0.274688 0.144878 -0.000018 -0.000010 -0.000003
6 C -1.385816 0.098109 -1.985996 -0.000023 -0.000003 -0.000054
7 C 1.263154 -0.012205 -2.042891 -0.000325 0.000018 0.000066
8 C 2.395912 -0.092536 0.353624 -0.000050 0.000096 -0.001056
9 C 2.761447 0.114379 -4.454164 0.000009 -0.000006 0.000013
10 H 3.116417 -1.778645 -5.180416 -0.000006 -0.000000 -0.000018
11 H 1.741096 1.151240 -5.900142 0.000017 0.000002 0.000002
12 H 4.580563 1.009466 -4.143068 -0.000010 0.000032 -0.000039
13 N 5.178427 -0.260706 0.616430 0.000239 0.003177 0.006661
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 7302.4 date: Sat May 7 02:16:18 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09199E-07
Largest S eigenvalue : 4.57997E-06
Time after variat. SCF: 7304.5
Time prior to 1st pass: 7304.6
Total DFT energy = -885.341925901495
One electron energy = -3391.808078732714
Coulomb energy = 1517.765986998898
Exchange-Corr. energy = -111.947515490125
Nuclear repulsion energy = 1100.647681322446
Numeric. integr. density = 116.000046881407
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000014 0.000012 0.000015
2 C 1.065765 -0.040869 2.605510 -0.000268 -0.000001 -0.000125
3 C -1.541070 0.054505 2.495385 -0.000052 0.000012 0.000033
4 C -2.803172 0.154391 0.212090 -0.000006 -0.000007 0.000061
5 H -4.835579 0.274688 0.144878 -0.000013 -0.000011 0.000000
6 C -1.385816 0.098109 -1.985996 0.000046 0.000018 0.000059
7 C 1.263154 -0.012205 -2.042891 0.000318 -0.000000 -0.000103
8 C 2.395912 -0.092536 0.353624 0.000006 -0.000073 0.001116
9 C 2.761447 0.114379 -4.454164 -0.000009 0.000021 -0.000005
10 H 3.116417 -1.778645 -5.180416 0.000012 -0.000002 0.000016
11 H 1.741096 1.151240 -5.900142 -0.000009 0.000001 -0.000003
12 H 4.580563 1.009466 -4.143068 0.000016 -0.000027 0.000041
13 N 5.178427 -0.260706 0.596430 -0.000079 -0.003177 -0.006602
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 7413.8 date: Sat May 7 02:18:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09114E-07
Largest S eigenvalue : 4.57982E-06
Time after variat. SCF: 7416.0
Time prior to 1st pass: 7416.1
Total DFT energy = -885.341948276854
One electron energy = -3391.495537207089
Coulomb energy = 1517.608893102021
Exchange-Corr. energy = -111.945689307141
Nuclear repulsion energy = 1100.490385135354
Numeric. integr. density = 116.000046355203
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000019 0.000004 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000001 -0.000048 -0.000023
3 C -1.541070 0.054505 2.495385 -0.000011 0.000013 -0.000032
4 C -2.803172 0.154391 0.212090 -0.000018 -0.000002 0.000013
5 H -4.835579 0.274688 0.144878 -0.000013 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 -0.000006 0.000020 -0.000011
7 C 1.263154 -0.012205 -2.042891 -0.000068 -0.000004 0.000032
8 C 2.395912 -0.092536 0.353624 -0.000327 -0.000227 -0.000399
9 C 2.761447 0.114379 -4.454164 0.000003 -0.000001 0.000002
10 H 3.116417 -1.778645 -5.180416 0.000004 0.000001 -0.000004
11 H 1.741096 1.151240 -5.900142 0.000006 0.000001 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000002 0.000003 -0.000003
13 N 5.178427 -0.260706 0.606430 -0.002197 -0.000941 -0.001384
14 O 6.161512 0.981633 2.291117 0.002158 0.001117 0.001662
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 7524.6 date: Sat May 7 02:20:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09394E-07
Largest S eigenvalue : 4.58483E-06
Time after variat. SCF: 7526.7
Time prior to 1st pass: 7526.8
Total DFT energy = -885.341947684221
One electron energy = -3392.072165844284
Coulomb energy = 1517.900387413244
Exchange-Corr. energy = -111.949898512313
Nuclear repulsion energy = 1100.779729259132
Numeric. integr. density = 116.000046462967
Total iterative time = 54.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000022 0.000020 -0.000004
2 C 1.065765 -0.040869 2.605510 0.000061 0.000005 0.000011
3 C -1.541070 0.054505 2.495385 -0.000008 -0.000001 -0.000030
4 C -2.803172 0.154391 0.212090 0.000003 -0.000001 0.000047
5 H -4.835579 0.274688 0.144878 -0.000019 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000031 -0.000005 0.000015
7 C 1.263154 -0.012205 -2.042891 0.000060 0.000022 -0.000071
8 C 2.395912 -0.092536 0.353624 0.000285 0.000254 0.000465
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000016 0.000006
10 H 3.116417 -1.778645 -5.180416 0.000002 -0.000003 0.000002
11 H 1.741096 1.151240 -5.900142 0.000001 0.000002 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000005 0.000002 0.000004
13 N 5.178427 -0.260706 0.606430 0.002276 0.000945 0.001437
14 O 6.141512 0.981633 2.291117 -0.002208 -0.001160 -0.001719
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 7634.9 date: Sat May 7 02:21:51 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09200E-07
Largest S eigenvalue : 4.58792E-06
Time after variat. SCF: 7637.1
Time prior to 1st pass: 7637.1
Total DFT energy = -885.341948015204
One electron energy = -3391.588501194142
Coulomb energy = 1517.656037200801
Exchange-Corr. energy = -111.945216405260
Nuclear repulsion energy = 1100.535732383397
Numeric. integr. density = 116.000046332487
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000014 0.000001
2 C 1.065765 -0.040869 2.605510 0.000067 -0.000018 -0.000030
3 C -1.541070 0.054505 2.495385 -0.000019 0.000000 -0.000031
4 C -2.803172 0.154391 0.212090 -0.000007 -0.000002 0.000034
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000019 -0.000001 -0.000009
7 C 1.263154 -0.012205 -2.042891 -0.000024 0.000025 -0.000007
8 C 2.395912 -0.092536 0.353624 -0.000186 0.000113 -0.000135
9 C 2.761447 0.114379 -4.454164 0.000001 0.000024 0.000001
10 H 3.116417 -1.778645 -5.180416 0.000008 0.000001 0.000007
11 H 1.741096 1.151240 -5.900142 -0.000004 0.000001 -0.000001
12 H 4.580563 1.009466 -4.143068 -0.000003 -0.000010 -0.000001
13 N 5.178427 -0.260706 0.606430 -0.000874 -0.001955 -0.001607
14 O 6.151512 0.991633 2.291117 0.001104 0.002185 0.002513
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 7746.8 date: Sat May 7 02:23:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09311E-07
Largest S eigenvalue : 4.57677E-06
Time after variat. SCF: 7748.9
Time prior to 1st pass: 7748.9
Total DFT energy = -885.341947668132
One electron energy = -3391.978898180741
Coulomb energy = 1517.853070693512
Exchange-Corr. energy = -111.950377062570
Nuclear repulsion energy = 1100.734256881667
Numeric. integr. density = 116.000046446396
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000004 0.000010 -0.000014
2 C 1.065765 -0.040869 2.605510 -0.000006 -0.000026 0.000017
3 C -1.541070 0.054505 2.495385 0.000002 0.000012 -0.000030
4 C -2.803172 0.154391 0.212090 -0.000008 -0.000001 0.000025
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000007 0.000016 0.000014
7 C 1.263154 -0.012205 -2.042891 0.000016 -0.000008 -0.000032
8 C 2.395912 -0.092536 0.353624 0.000140 -0.000092 0.000195
9 C 2.761447 0.114379 -4.454164 -0.000000 -0.000009 0.000008
10 H 3.116417 -1.778645 -5.180416 -0.000001 -0.000003 -0.000009
11 H 1.741096 1.151240 -5.900142 0.000011 0.000002 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000009 0.000015 0.000002
13 N 5.178427 -0.260706 0.606430 0.000970 0.001959 0.001681
14 O 6.151512 0.971633 2.291117 -0.001170 -0.002224 -0.002596
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 7860.3 date: Sat May 7 02:25:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09384E-07
Largest S eigenvalue : 4.57636E-06
Time after variat. SCF: 7862.4
Time prior to 1st pass: 7862.4
Total DFT energy = -885.341940696220
One electron energy = -3391.513149735439
Coulomb energy = 1517.618502549283
Exchange-Corr. energy = -111.944391816220
Nuclear repulsion energy = 1100.497098306156
Numeric. integr. density = 116.000046222249
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000005 0.000012 0.000017
2 C 1.065765 -0.040869 2.605510 0.000082 -0.000027 -0.000067
3 C -1.541070 0.054505 2.495385 -0.000029 0.000012 -0.000016
4 C -2.803172 0.154391 0.212090 -0.000007 -0.000006 0.000039
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000010 -0.000000
6 C -1.385816 0.098109 -1.985996 0.000015 0.000018 0.000003
7 C 1.263154 -0.012205 -2.042891 -0.000006 0.000010 -0.000004
8 C 2.395912 -0.092536 0.353624 -0.000307 -0.000156 -0.000015
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000005 0.000001
10 H 3.116417 -1.778645 -5.180416 0.000008 0.000001 0.000005
11 H 1.741096 1.151240 -5.900142 -0.000000 0.000003 -0.000000
12 H 4.580563 1.009466 -4.143068 0.000004 -0.000005 0.000003
13 N 5.178427 -0.260706 0.606430 -0.001314 -0.001640 -0.003032
14 O 6.151512 0.981633 2.301117 0.001633 0.002495 0.003645
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 7968.5 date: Sat May 7 02:27:24 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09129E-07
Largest S eigenvalue : 4.58837E-06
Time after variat. SCF: 7970.6
Time prior to 1st pass: 7970.6
Total DFT energy = -885.341940053670
One electron energy = -3392.055157401853
Coulomb energy = 1517.891063177799
Exchange-Corr. energy = -111.951221765013
Nuclear repulsion energy = 1100.773375935397
Numeric. integr. density = 116.000046597236
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000008 0.000013 -0.000029
2 C 1.065765 -0.040869 2.605510 -0.000021 -0.000017 0.000054
3 C -1.541070 0.054505 2.495385 0.000011 -0.000000 -0.000046
4 C -2.803172 0.154391 0.212090 -0.000009 0.000003 0.000021
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000010 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000010 -0.000003 0.000003
7 C 1.263154 -0.012205 -2.042891 -0.000002 0.000008 -0.000034
8 C 2.395912 -0.092536 0.353624 0.000263 0.000180 0.000073
9 C 2.761447 0.114379 -4.454164 0.000003 0.000010 0.000008
10 H 3.116417 -1.778645 -5.180416 -0.000002 -0.000003 -0.000007
11 H 1.741096 1.151240 -5.900142 0.000009 -0.000000 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000002 0.000011 -0.000002
13 N 5.178427 -0.260706 0.606430 0.001440 0.001700 0.003134
14 O 6.151512 0.981633 2.281117 -0.001732 -0.002602 -0.003751
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 8080.2 date: Sat May 7 02:29:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09002E-07
Largest S eigenvalue : 4.57957E-06
Time after variat. SCF: 8082.3
Time prior to 1st pass: 8082.4
Total DFT energy = -885.341946961298
One electron energy = -3391.467675116419
Coulomb energy = 1517.595484846869
Exchange-Corr. energy = -111.945444207143
Nuclear repulsion energy = 1100.475687515395
Numeric. integr. density = 116.000046211546
Total iterative time = 55.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000026 -0.000009
2 C 1.065765 -0.040869 2.605510 -0.000015 -0.000009 -0.000050
3 C -1.541070 0.054505 2.495385 -0.000032 -0.000013 -0.000025
4 C -2.803172 0.154391 0.212090 -0.000019 0.000002 0.000050
5 H -4.835579 0.274688 0.144878 -0.000012 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000015 0.000002 -0.000002
7 C 1.263154 -0.012205 -2.042891 -0.000014 0.000025 0.000011
8 C 2.395912 -0.092536 0.353624 -0.000353 0.000338 0.000361
9 C 2.761447 0.114379 -4.454164 -0.000017 0.000008 -0.000019
10 H 3.116417 -1.778645 -5.180416 -0.000001 0.000000 -0.000007
11 H 1.741096 1.151240 -5.900142 0.000009 0.000005 -0.000004
12 H 4.580563 1.009466 -4.143068 -0.000000 0.000022 -0.000016
13 N 5.178427 -0.260706 0.606430 -0.002430 0.001320 0.001280
14 O 6.151512 0.981633 2.291117 0.000479 -0.000053 -0.000045
15 O 6.302949 -1.665235 -0.848710 0.002400 -0.001651 -0.001515
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 8192.5 date: Sat May 7 02:31:08 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09508E-07
Largest S eigenvalue : 4.58511E-06
Time after variat. SCF: 8194.6
Time prior to 1st pass: 8194.6
Total DFT energy = -885.341946700917
One electron energy = -3392.100153303579
Coulomb energy = 1517.913855415284
Exchange-Corr. energy = -111.950147017317
Nuclear repulsion energy = 1100.794498204694
Numeric. integr. density = 116.000046562873
Total iterative time = 54.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000003 -0.000002 -0.000003
2 C 1.065765 -0.040869 2.605510 0.000078 -0.000035 0.000038
3 C -1.541070 0.054505 2.495385 0.000015 0.000025 -0.000036
4 C -2.803172 0.154391 0.212090 0.000004 -0.000005 0.000010
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000011 0.000014 0.000007
7 C 1.263154 -0.012205 -2.042891 0.000006 -0.000007 -0.000049
8 C 2.395912 -0.092536 0.353624 0.000312 -0.000320 -0.000305
9 C 2.761447 0.114379 -4.454164 0.000016 0.000008 0.000026
10 H 3.116417 -1.778645 -5.180416 0.000007 -0.000002 0.000005
11 H 1.741096 1.151240 -5.900142 -0.000001 -0.000003 0.000003
12 H 4.580563 1.009466 -4.143068 0.000006 -0.000017 0.000018
13 N 5.178427 -0.260706 0.606430 0.002517 -0.001366 -0.001283
14 O 6.151512 0.981633 2.291117 -0.000522 0.000033 0.000019
15 O 6.282949 -1.665235 -0.848710 -0.002429 0.001694 0.001547
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 8301.6 date: Sat May 7 02:32:57 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09241E-07
Largest S eigenvalue : 4.58237E-06
Time after variat. SCF: 8303.7
Time prior to 1st pass: 8303.7
Total DFT energy = -885.341945520310
One electron energy = -3392.024177163391
Coulomb energy = 1517.875465663771
Exchange-Corr. energy = -111.950745183774
Nuclear repulsion energy = 1100.757511163084
Numeric. integr. density = 116.000046746057
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000007 0.000006 0.000003
2 C 1.065765 -0.040869 2.605510 0.000068 -0.000006 0.000014
3 C -1.541070 0.054505 2.495385 -0.000017 0.000005 -0.000040
4 C -2.803172 0.154391 0.212090 -0.000006 -0.000002 0.000032
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000011 -0.000000
6 C -1.385816 0.098109 -1.985996 0.000026 0.000002 0.000001
7 C 1.263154 -0.012205 -2.042891 -0.000032 0.000012 -0.000044
8 C 2.395912 -0.092536 0.353624 0.000194 0.000047 -0.000154
9 C 2.761447 0.114379 -4.454164 0.000002 0.000001 0.000017
10 H 3.116417 -1.778645 -5.180416 0.000001 0.000001 0.000008
11 H 1.741096 1.151240 -5.900142 0.000005 0.000005 0.000001
12 H 4.580563 1.009466 -4.143068 0.000014 -0.000006 0.000015
13 N 5.178427 -0.260706 0.606430 0.001394 -0.002338 -0.001642
14 O 6.151512 0.981633 2.291117 0.000064 -0.000371 -0.000730
15 O 6.292949 -1.655235 -0.848710 -0.001693 0.002667 0.002519
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 8414.8 date: Sat May 7 02:34:51 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09271E-07
Largest S eigenvalue : 4.58236E-06
Time after variat. SCF: 8417.0
Time prior to 1st pass: 8417.1
Total DFT energy = -885.341945739923
One electron energy = -3391.543465482025
Coulomb energy = 1517.633766638960
Exchange-Corr. energy = -111.944855206904
Nuclear repulsion energy = 1100.512608310047
Numeric. integr. density = 116.000046029058
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000009 0.000018 -0.000015
2 C 1.065765 -0.040869 2.605510 -0.000006 -0.000038 -0.000027
3 C -1.541070 0.054505 2.495385 -0.000001 0.000007 -0.000021
4 C -2.803172 0.154391 0.212090 -0.000010 -0.000001 0.000028
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000010 -0.000002
6 C -1.385816 0.098109 -1.985996 -0.000000 0.000013 0.000005
7 C 1.263154 -0.012205 -2.042891 0.000023 0.000006 0.000005
8 C 2.395912 -0.092536 0.353624 -0.000239 -0.000022 0.000213
9 C 2.761447 0.114379 -4.454164 -0.000003 0.000015 -0.000010
10 H 3.116417 -1.778645 -5.180416 0.000005 -0.000003 -0.000010
11 H 1.741096 1.151240 -5.900142 0.000004 -0.000003 -0.000002
12 H 4.580563 1.009466 -4.143068 -0.000008 0.000011 -0.000013
13 N 5.178427 -0.260706 0.606430 -0.001282 0.002291 0.001616
14 O 6.151512 0.981633 2.291117 -0.000102 0.000348 0.000695
15 O 6.292949 -1.675235 -0.848710 0.001639 -0.002626 -0.002458
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 8525.0 date: Sat May 7 02:36:41 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09156E-07
Largest S eigenvalue : 4.58040E-06
Time after variat. SCF: 8527.1
Time prior to 1st pass: 8527.2
Total DFT energy = -885.341943515276
One electron energy = -3391.960916112031
Coulomb energy = 1517.843260459111
Exchange-Corr. energy = -111.950698729758
Nuclear repulsion energy = 1100.726410867402
Numeric. integr. density = 116.000046409938
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000001 0.000000
2 C 1.065765 -0.040869 2.605510 0.000016 -0.000013 0.000003
3 C -1.541070 0.054505 2.495385 -0.000007 0.000018 -0.000018
4 C -2.803172 0.154391 0.212090 -0.000005 -0.000004 0.000032
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000012 -0.000000
6 C -1.385816 0.098109 -1.985996 0.000021 0.000020 0.000009
7 C 1.263154 -0.012205 -2.042891 0.000012 0.000003 -0.000088
8 C 2.395912 -0.092536 0.353624 0.000196 -0.000143 0.000118
9 C 2.761447 0.114379 -4.454164 -0.000040 0.000047 -0.000043
10 H 3.116417 -1.778645 -5.180416 0.000009 0.000008 0.000010
11 H 1.741096 1.151240 -5.900142 -0.000019 0.000001 0.000001
12 H 4.580563 1.009466 -4.143068 -0.000015 -0.000013 -0.000004
13 N 5.178427 -0.260706 0.606430 0.001270 -0.001674 -0.002477
14 O 6.151512 0.981633 2.291117 0.000141 -0.000757 -0.000594
15 O 6.292949 -1.665235 -0.838710 -0.001556 0.002531 0.003059
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 8634.3 date: Sat May 7 02:38:30 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09357E-07
Largest S eigenvalue : 4.58429E-06
Time after variat. SCF: 8636.4
Time prior to 1st pass: 8636.4
Total DFT energy = -885.341943826479
One electron energy = -3391.607009886076
Coulomb energy = 1517.666109864787
Exchange-Corr. energy = -111.944905641551
Nuclear repulsion energy = 1100.543861836361
Numeric. integr. density = 116.000046399236
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000024 -0.000012
2 C 1.065765 -0.040869 2.605510 0.000046 -0.000031 -0.000015
3 C -1.541070 0.054505 2.495385 -0.000011 -0.000006 -0.000043
4 C -2.803172 0.154391 0.212090 -0.000010 0.000001 0.000029
5 H -4.835579 0.274688 0.144878 -0.000016 -0.000009 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000005 -0.000005 -0.000004
7 C 1.263154 -0.012205 -2.042891 -0.000020 0.000015 0.000049
8 C 2.395912 -0.092536 0.353624 -0.000242 0.000165 -0.000055
9 C 2.761447 0.114379 -4.454164 0.000039 -0.000031 0.000050
10 H 3.116417 -1.778645 -5.180416 -0.000003 -0.000010 -0.000011
11 H 1.741096 1.151240 -5.900142 0.000027 0.000002 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000021 0.000019 0.000006
13 N 5.178427 -0.260706 0.606430 -0.001156 0.001603 0.002465
14 O 6.151512 0.981633 2.291117 -0.000178 0.000723 0.000561
15 O 6.292949 -1.665235 -0.858710 0.001499 -0.002453 -0.003018
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 8743.5 date: Sat May 7 02:40:19 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09161E-07
Largest S eigenvalue : 4.57800E-06
Time after variat. SCF: 8745.6
Time prior to 1st pass: 8745.6
Total DFT energy = -885.341927784859
One electron energy = -3391.850714232706
Coulomb energy = 1517.786617254702
Exchange-Corr. energy = -111.946804394707
Nuclear repulsion energy = 1100.668973587852
Numeric. integr. density = 116.000046526452
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000003 0.000012 -0.000013
2 C 1.065765 -0.040869 2.605510 0.000002 -0.000026 0.000013
3 C -1.541070 0.054505 2.495385 -0.000012 0.000011 0.000049
4 C -2.803172 0.154391 0.212090 0.000194 -0.000023 0.000048
5 H -4.835579 0.274688 0.144878 -0.000034 -0.000004 0.000028
6 C -1.385816 0.098109 -1.985996 -0.001110 -0.000032 -0.000058
7 C 1.263154 -0.012205 -2.042891 -0.000178 0.000036 -0.000339
8 C 2.395912 -0.092536 0.353624 -0.000081 0.000024 0.000047
9 C 2.761447 0.114379 -4.454164 0.000013 0.000002 -0.000009
10 H 3.116417 -1.778645 -5.180416 -0.000004 -0.000001 -0.000002
11 H 1.741096 1.151240 -5.900142 -0.000026 -0.000012 0.000006
12 H 4.580563 1.009466 -4.143068 0.000009 0.000002 0.000002
13 N 5.178427 -0.260706 0.606430 0.000036 -0.000021 -0.000023
14 O 6.151512 0.981633 2.291117 -0.000015 -0.000007 -0.000005
15 O 6.292949 -1.665235 -0.848710 -0.000011 0.000014 0.000015
16 N -2.848689 0.144443 -4.365695 0.006232 -0.002702 -0.000034
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 8852.4 date: Sat May 7 02:42:08 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09356E-07
Largest S eigenvalue : 4.58670E-06
Time after variat. SCF: 8854.5
Time prior to 1st pass: 8854.5
Total DFT energy = -885.341926893297
One electron energy = -3391.717336253082
Coulomb energy = 1517.722880135057
Exchange-Corr. energy = -111.948812706002
Nuclear repulsion energy = 1100.601341930731
Numeric. integr. density = 116.000046247161
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000006 0.000012 0.000001
2 C 1.065765 -0.040869 2.605510 0.000059 -0.000018 -0.000027
3 C -1.541070 0.054505 2.495385 -0.000005 0.000001 -0.000110
4 C -2.803172 0.154391 0.212090 -0.000209 0.000020 0.000012
5 H -4.835579 0.274688 0.144878 0.000004 -0.000016 -0.000030
6 C -1.385816 0.098109 -1.985996 0.001123 0.000051 0.000047
7 C 1.263154 -0.012205 -2.042891 0.000164 -0.000017 0.000296
8 C 2.395912 -0.092536 0.353624 0.000036 -0.000002 0.000014
9 C 2.761447 0.114379 -4.454164 -0.000011 0.000013 0.000016
10 H 3.116417 -1.778645 -5.180416 0.000010 -0.000001 0.000000
11 H 1.741096 1.151240 -5.900142 0.000034 0.000014 -0.000008
12 H 4.580563 1.009466 -4.143068 -0.000004 0.000003 -0.000001
13 N 5.178427 -0.260706 0.606430 0.000038 0.000008 0.000052
14 O 6.151512 0.981633 2.291117 -0.000025 -0.000016 -0.000023
15 O 6.292949 -1.665235 -0.848710 -0.000002 -0.000005 -0.000018
16 N -2.868689 0.144443 -4.365695 -0.006393 0.002805 0.000004
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 8962.7 date: Sat May 7 02:43:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09111E-07
Largest S eigenvalue : 4.57833E-06
Time after variat. SCF: 8964.8
Time prior to 1st pass: 8964.8
Total DFT energy = -885.341932811519
One electron energy = -3391.779121457109
Coulomb energy = 1517.752710662972
Exchange-Corr. energy = -111.947727077295
Nuclear repulsion energy = 1100.632205059913
Numeric. integr. density = 116.000046552657
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000008 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000033 -0.000034 -0.000006
3 C -1.541070 0.054505 2.495385 -0.000009 0.000086 -0.000051
4 C -2.803172 0.154391 0.212090 -0.000006 -0.000007 0.000091
5 H -4.835579 0.274688 0.144878 -0.000002 -0.000053 -0.000023
6 C -1.385816 0.098109 -1.985996 -0.000083 -0.000731 0.000058
7 C 1.263154 -0.012205 -2.042891 -0.000024 -0.000004 -0.000006
8 C 2.395912 -0.092536 0.353624 -0.000011 0.000082 0.000050
9 C 2.761447 0.114379 -4.454164 -0.000015 -0.000060 -0.000012
10 H 3.116417 -1.778645 -5.180416 0.000027 -0.000003 -0.000008
11 H 1.741096 1.151240 -5.900142 -0.000002 0.000029 -0.000005
12 H 4.580563 1.009466 -4.143068 -0.000005 0.000006 -0.000009
13 N 5.178427 -0.260706 0.606430 0.000029 0.000030 0.000044
14 O 6.151512 0.981633 2.291117 -0.000021 -0.000023 -0.000025
15 O 6.292949 -1.665235 -0.848710 0.000006 -0.000010 -0.000022
16 N -2.858689 0.154443 -4.365695 -0.002799 0.005200 0.001713
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 9071.4 date: Sat May 7 02:45:47 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09407E-07
Largest S eigenvalue : 4.58638E-06
Time after variat. SCF: 9073.5
Time prior to 1st pass: 9073.6
Total DFT energy = -885.341933026504
One electron energy = -3391.788101072584
Coulomb energy = 1517.756351312130
Exchange-Corr. energy = -111.947865412654
Nuclear repulsion energy = 1100.637682146604
Numeric. integr. density = 116.000046230789
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000001 0.000016 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000028 -0.000010 -0.000007
3 C -1.541070 0.054505 2.495385 -0.000008 -0.000074 -0.000010
4 C -2.803172 0.154391 0.212090 -0.000009 0.000004 -0.000030
5 H -4.835579 0.274688 0.144878 -0.000029 0.000032 0.000020
6 C -1.385816 0.098109 -1.985996 0.000110 0.000746 -0.000052
7 C 1.263154 -0.012205 -2.042891 0.000015 0.000022 -0.000032
8 C 2.395912 -0.092536 0.353624 -0.000035 -0.000059 0.000011
9 C 2.761447 0.114379 -4.454164 0.000015 0.000075 0.000020
10 H 3.116417 -1.778645 -5.180416 -0.000022 0.000002 0.000007
11 H 1.741096 1.151240 -5.900142 0.000010 -0.000027 0.000003
12 H 4.580563 1.009466 -4.143068 0.000010 -0.000001 0.000011
13 N 5.178427 -0.260706 0.606430 0.000045 -0.000044 -0.000017
14 O 6.151512 0.981633 2.291117 -0.000019 0.000000 -0.000002
15 O 6.292949 -1.665235 -0.848710 -0.000020 0.000020 0.000019
16 N -2.858689 0.134443 -4.365695 0.002689 -0.005181 -0.001806
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 9182.7 date: Sat May 7 02:47:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09211E-07
Largest S eigenvalue : 4.57941E-06
Time after variat. SCF: 9184.9
Time prior to 1st pass: 9184.9
Total DFT energy = -885.341926860974
One electron energy = -3391.863647073888
Coulomb energy = 1517.793070748977
Exchange-Corr. energy = -111.946409942488
Nuclear repulsion energy = 1100.675059406425
Numeric. integr. density = 116.000045658286
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000003 0.000014 -0.000016
2 C 1.065765 -0.040869 2.605510 0.000038 -0.000021 0.000006
3 C -1.541070 0.054505 2.495385 0.000068 -0.000005 -0.000023
4 C -2.803172 0.154391 0.212090 -0.000148 -0.000030 -0.000425
5 H -4.835579 0.274688 0.144878 -0.000025 0.000005 0.000008
6 C -1.385816 0.098109 -1.985996 -0.000003 0.000071 -0.001148
7 C 1.263154 -0.012205 -2.042891 -0.000192 0.000041 0.000074
8 C 2.395912 -0.092536 0.353624 0.000005 -0.000003 0.000072
9 C 2.761447 0.114379 -4.454164 -0.000001 -0.000024 -0.000027
10 H 3.116417 -1.778645 -5.180416 0.000029 -0.000004 -0.000003
11 H 1.741096 1.151240 -5.900142 0.000041 0.000033 -0.000000
12 H 4.580563 1.009466 -4.143068 -0.000003 0.000005 -0.000019
13 N 5.178427 -0.260706 0.606430 -0.000002 0.000013 0.000046
14 O 6.151512 0.981633 2.291117 -0.000003 -0.000016 -0.000020
15 O 6.292949 -1.665235 -0.848710 0.000015 -0.000005 -0.000020
16 N -2.858689 0.144443 -4.355695 -0.000031 0.001739 0.006398
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 9290.8 date: Sat May 7 02:49:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09313E-07
Largest S eigenvalue : 4.58523E-06
Time after variat. SCF: 9292.9
Time prior to 1st pass: 9293.0
Total DFT energy = -885.341926719288
One electron energy = -3391.704567517262
Coulomb energy = 1517.716533132331
Exchange-Corr. energy = -111.949208103472
Nuclear repulsion energy = 1100.595315769115
Numeric. integr. density = 116.000047232366
Total iterative time = 55.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000010 0.000003
2 C 1.065765 -0.040869 2.605510 0.000023 -0.000023 -0.000018
3 C -1.541070 0.054505 2.495385 -0.000084 0.000017 -0.000040
4 C -2.803172 0.154391 0.212090 0.000131 0.000026 0.000476
5 H -4.835579 0.274688 0.144878 -0.000005 -0.000026 -0.000010
6 C -1.385816 0.098109 -1.985996 0.000006 -0.000059 0.001115
7 C 1.263154 -0.012205 -2.042891 0.000179 -0.000022 -0.000113
8 C 2.395912 -0.092536 0.353624 -0.000050 0.000027 -0.000010
9 C 2.761447 0.114379 -4.454164 0.000002 0.000038 0.000035
10 H 3.116417 -1.778645 -5.180416 -0.000023 0.000003 0.000001
11 H 1.741096 1.151240 -5.900142 -0.000032 -0.000030 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000008 0.000000 0.000021
13 N 5.178427 -0.260706 0.606430 0.000075 -0.000027 -0.000019
14 O 6.151512 0.981633 2.291117 -0.000038 -0.000007 -0.000007
15 O 6.292949 -1.665235 -0.848710 -0.000028 0.000015 0.000018
16 N -2.858689 0.144443 -4.375695 0.000025 -0.001804 -0.006459
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 9400.2 date: Sat May 7 02:51:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09200E-07
Largest S eigenvalue : 4.58923E-06
Time after variat. SCF: 9402.3
Time prior to 1st pass: 9402.3
Total DFT energy = -885.341936674449
One electron energy = -3392.140071500680
Coulomb energy = 1517.934069853555
Exchange-Corr. energy = -111.951607571533
Nuclear repulsion energy = 1100.815672544209
Numeric. integr. density = 116.000046569078
Total iterative time = 55.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000012 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000028 -0.000017 -0.000010
3 C -1.541070 0.054505 2.495385 -0.000005 -0.000003 -0.000055
4 C -2.803172 0.154391 0.212090 -0.000045 0.000016 0.000085
5 H -4.835579 0.274688 0.144878 -0.000003 -0.000006 -0.000023
6 C -1.385816 0.098109 -1.985996 -0.000332 0.000311 -0.000222
7 C 1.263154 -0.012205 -2.042891 0.000014 0.000016 -0.000059
8 C 2.395912 -0.092536 0.353624 -0.000033 -0.000004 0.000025
9 C 2.761447 0.114379 -4.454164 -0.000003 0.000014 0.000005
10 H 3.116417 -1.778645 -5.180416 0.000008 -0.000004 0.000002
11 H 1.741096 1.151240 -5.900142 0.000005 0.000008 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000003 0.000002 -0.000002
13 N 5.178427 -0.260706 0.606430 0.000044 0.000008 0.000034
14 O 6.151512 0.981633 2.291117 -0.000034 -0.000020 -0.000027
15 O 6.292949 -1.665235 -0.848710 -0.000002 -0.000004 -0.000012
16 N -2.858689 0.144443 -4.365695 -0.003818 0.002123 -0.000401
17 O -4.694337 1.529497 -4.425283 0.004402 -0.003034 0.000297
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 9513.4 date: Sat May 7 02:53:09 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09312E-07
Largest S eigenvalue : 4.57548E-06
Time after variat. SCF: 9515.5
Time prior to 1st pass: 9515.5
Total DFT energy = -885.341937923851
One electron energy = -3391.428649294379
Coulomb energy = 1517.575704097327
Exchange-Corr. energy = -111.944014008815
Nuclear repulsion energy = 1100.455021282016
Numeric. integr. density = 116.000046216584
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000000 0.000012 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000034 -0.000026 -0.000002
3 C -1.541070 0.054505 2.495385 -0.000012 0.000015 -0.000007
4 C -2.803172 0.154391 0.212090 0.000029 -0.000019 -0.000025
5 H -4.835579 0.274688 0.144878 -0.000028 -0.000015 0.000021
6 C -1.385816 0.098109 -1.985996 0.000353 -0.000290 0.000224
7 C 1.263154 -0.012205 -2.042891 -0.000022 0.000001 0.000020
8 C 2.395912 -0.092536 0.353624 -0.000013 0.000027 0.000036
9 C 2.761447 0.114379 -4.454164 0.000003 0.000001 0.000002
10 H 3.116417 -1.778645 -5.180416 -0.000001 0.000002 -0.000004
11 H 1.741096 1.151240 -5.900142 0.000003 -0.000005 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000004 0.000003 0.000003
13 N 5.178427 -0.260706 0.606430 0.000031 -0.000022 -0.000005
14 O 6.151512 0.981633 2.291117 -0.000007 -0.000003 -0.000001
15 O 6.292949 -1.665235 -0.848710 -0.000011 0.000013 0.000009
16 N -2.858689 0.144443 -4.365695 0.003640 -0.002003 0.000361
17 O -4.714337 1.529497 -4.425283 -0.004219 0.002874 -0.000270
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 9626.5 date: Sat May 7 02:55:02 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09196E-07
Largest S eigenvalue : 4.58743E-06
Time after variat. SCF: 9628.7
Time prior to 1st pass: 9628.8
Total DFT energy = -885.341946141563
One electron energy = -3391.556087565463
Coulomb energy = 1517.639703787242
Exchange-Corr. energy = -111.944924322486
Nuclear repulsion energy = 1100.519361959144
Numeric. integr. density = 116.000046320155
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000012 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000028 -0.000023 -0.000004
3 C -1.541070 0.054505 2.495385 -0.000005 0.000001 -0.000020
4 C -2.803172 0.154391 0.212090 0.000001 0.000001 -0.000015
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000009 0.000007
6 C -1.385816 0.098109 -1.985996 0.000282 0.000060 0.000094
7 C 1.263154 -0.012205 -2.042891 -0.000008 0.000023 0.000010
8 C 2.395912 -0.092536 0.353624 -0.000015 0.000004 0.000020
9 C 2.761447 0.114379 -4.454164 0.000004 0.000023 0.000002
10 H 3.116417 -1.778645 -5.180416 -0.000006 0.000002 -0.000002
11 H 1.741096 1.151240 -5.900142 0.000007 -0.000012 0.000003
12 H 4.580563 1.009466 -4.143068 0.000006 0.000002 0.000008
13 N 5.178427 -0.260706 0.606430 0.000037 -0.000019 0.000006
14 O 6.151512 0.981633 2.291117 -0.000016 -0.000006 -0.000008
15 O 6.292949 -1.665235 -0.848710 -0.000010 0.000010 0.000006
16 N -2.858689 0.144443 -4.365695 0.001965 -0.002230 0.000070
17 O -4.704337 1.539497 -4.425283 -0.002889 0.002573 0.000162
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 9737.6 date: Sat May 7 02:56:53 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09315E-07
Largest S eigenvalue : 4.57726E-06
Time after variat. SCF: 9739.7
Time prior to 1st pass: 9739.7
Total DFT energy = -885.341945455907
One electron energy = -3392.011547360034
Coulomb energy = 1517.869525591414
Exchange-Corr. energy = -111.950675288924
Nuclear repulsion energy = 1100.750751601636
Numeric. integr. density = 116.000046460939
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000002 0.000012 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000034 -0.000021 -0.000008
3 C -1.541070 0.054505 2.495385 -0.000013 0.000012 -0.000041
4 C -2.803172 0.154391 0.212090 -0.000017 -0.000004 0.000076
5 H -4.835579 0.274688 0.144878 -0.000011 -0.000012 -0.000009
6 C -1.385816 0.098109 -1.985996 -0.000257 -0.000047 -0.000089
7 C 1.263154 -0.012205 -2.042891 -0.000000 -0.000006 -0.000049
8 C 2.395912 -0.092536 0.353624 -0.000032 0.000019 0.000040
9 C 2.761447 0.114379 -4.454164 -0.000003 -0.000008 0.000006
10 H 3.116417 -1.778645 -5.180416 0.000012 -0.000004 -0.000000
11 H 1.741096 1.151240 -5.900142 0.000001 0.000015 -0.000005
12 H 4.580563 1.009466 -4.143068 -0.000000 0.000004 -0.000006
13 N 5.178427 -0.260706 0.606430 0.000036 0.000005 0.000023
14 O 6.151512 0.981633 2.291117 -0.000025 -0.000017 -0.000020
15 O 6.292949 -1.665235 -0.848710 -0.000002 -0.000001 -0.000008
16 N -2.858689 0.144443 -4.365695 -0.002101 0.002281 -0.000102
17 O -4.704337 1.519497 -4.425283 0.003037 -0.002654 -0.000146
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 9848.8 date: Sat May 7 02:58:45 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09434E-07
Largest S eigenvalue : 4.58212E-06
Time after variat. SCF: 9850.9
Time prior to 1st pass: 9851.0
Total DFT energy = -885.341952952416
One electron energy = -3391.911209868407
Coulomb energy = 1517.819432462127
Exchange-Corr. energy = -111.948018114661
Nuclear repulsion energy = 1100.697842568525
Numeric. integr. density = 116.000046411091
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000002 0.000012 -0.000003
2 C 1.065765 -0.040869 2.605510 0.000012 -0.000022 -0.000007
3 C -1.541070 0.054505 2.495385 -0.000011 0.000002 -0.000016
4 C -2.803172 0.154391 0.212090 -0.000021 0.000024 -0.000020
5 H -4.835579 0.274688 0.144878 -0.000037 -0.000001 -0.000010
6 C -1.385816 0.098109 -1.985996 -0.000355 0.000178 0.000046
7 C 1.263154 -0.012205 -2.042891 0.000012 0.000023 -0.000086
8 C 2.395912 -0.092536 0.353624 -0.000041 0.000007 0.000019
9 C 2.761447 0.114379 -4.454164 0.000003 0.000014 0.000007
10 H 3.116417 -1.778645 -5.180416 -0.000003 -0.000001 0.000000
11 H 1.741096 1.151240 -5.900142 -0.000001 -0.000003 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000004 0.000003 0.000005
13 N 5.178427 -0.260706 0.606430 0.000054 -0.000010 0.000011
14 O 6.151512 0.981633 2.291117 -0.000032 -0.000013 -0.000017
15 O 6.292949 -1.665235 -0.848710 -0.000011 0.000005 0.000001
16 N -2.858689 0.144443 -4.365695 -0.000458 0.000104 -0.001300
17 O -4.704337 1.529497 -4.415283 0.000324 0.000131 0.001162
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 9958.7 date: Sat May 7 03:00:34 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09075E-07
Largest S eigenvalue : 4.58254E-06
Time after variat. SCF: 9960.8
Time prior to 1st pass: 9960.9
Total DFT energy = -885.341953225018
One electron energy = -3391.655848473741
Coulomb energy = 1517.689522955857
Exchange-Corr. energy = -111.947555661941
Nuclear repulsion energy = 1100.571927954808
Numeric. integr. density = 116.000046433353
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000012 -0.000009
2 C 1.065765 -0.040869 2.605510 0.000049 -0.000022 -0.000005
3 C -1.541070 0.054505 2.495385 -0.000007 0.000010 -0.000045
4 C -2.803172 0.154391 0.212090 0.000005 -0.000026 0.000079
5 H -4.835579 0.274688 0.144878 0.000005 -0.000019 0.000007
6 C -1.385816 0.098109 -1.985996 0.000379 -0.000162 -0.000040
7 C 1.263154 -0.012205 -2.042891 -0.000021 -0.000005 0.000047
8 C 2.395912 -0.092536 0.353624 -0.000005 0.000016 0.000041
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000001 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000010 -0.000001 -0.000002
11 H 1.741096 1.151240 -5.900142 0.000009 0.000006 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000002 0.000002 -0.000004
13 N 5.178427 -0.260706 0.606430 0.000020 -0.000004 0.000017
14 O 6.151512 0.981633 2.291117 -0.000009 -0.000011 -0.000011
15 O 6.292949 -1.665235 -0.848710 -0.000002 0.000005 -0.000004
16 N -2.858689 0.144443 -4.365695 0.000397 -0.000092 0.001270
17 O -4.704337 1.529497 -4.435283 -0.000257 -0.000177 -0.001141
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 10070.8 date: Sat May 7 03:02:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09457E-07
Largest S eigenvalue : 4.58529E-06
Time after variat. SCF: 10072.9
Time prior to 1st pass: 10073.0
Total DFT energy = -885.341950760954
One electron energy = -3391.788245631097
Coulomb energy = 1517.759453590041
Exchange-Corr. energy = -111.946257941276
Nuclear repulsion energy = 1100.633099221378
Numeric. integr. density = 116.000046473440
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000014 -0.000013
2 C 1.065765 -0.040869 2.605510 0.000025 -0.000020 -0.000004
3 C -1.541070 0.054505 2.495385 0.000011 0.000003 -0.000044
4 C -2.803172 0.154391 0.212090 -0.000049 -0.000008 0.000043
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000007 -0.000006
6 C -1.385816 0.098109 -1.985996 0.000237 -0.000012 -0.000050
7 C 1.263154 -0.012205 -2.042891 -0.000009 0.000007 0.000005
8 C 2.395912 -0.092536 0.353624 -0.000013 0.000001 0.000053
9 C 2.761447 0.114379 -4.454164 -0.000061 -0.000028 -0.000018
10 H 3.116417 -1.778645 -5.180416 0.000011 -0.000019 -0.000003
11 H 1.741096 1.151240 -5.900142 -0.000021 0.000016 -0.000020
12 H 4.580563 1.009466 -4.143068 0.000001 0.000006 -0.000015
13 N 5.178427 -0.260706 0.606430 0.000035 0.000030 0.000065
14 O 6.151512 0.981633 2.291117 -0.000034 -0.000025 -0.000036
15 O 6.292949 -1.665235 -0.848710 0.000010 -0.000015 -0.000028
16 N -2.858689 0.144443 -4.365695 -0.001433 0.000776 0.000544
17 O -4.704337 1.529497 -4.425283 -0.000202 0.000643 0.000584
18 O -2.146375 -1.239890 -6.075298 0.001506 -0.001367 -0.001054
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 10158.8 date: Sat May 7 03:03:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09055E-07
Largest S eigenvalue : 4.57938E-06
Time after variat. SCF: 10160.9
Time prior to 1st pass: 10160.9
Total DFT energy = -885.341950481198
One electron energy = -3391.778869585968
Coulomb energy = 1517.749491543520
Exchange-Corr. energy = -111.949347961038
Nuclear repulsion energy = 1100.636775522289
Numeric. integr. density = 116.000046283093
Total iterative time = 33.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000010 0.000000
2 C 1.065765 -0.040869 2.605510 0.000036 -0.000024 -0.000008
3 C -1.541070 0.054505 2.495385 -0.000029 0.000009 -0.000016
4 C -2.803172 0.154391 0.212090 0.000033 0.000005 0.000018
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000014 0.000004
6 C -1.385816 0.098109 -1.985996 -0.000212 0.000029 0.000058
7 C 1.263154 -0.012205 -2.042891 -0.000001 0.000011 -0.000043
8 C 2.395912 -0.092536 0.353624 -0.000033 0.000021 0.000006
9 C 2.761447 0.114379 -4.454164 0.000062 0.000044 0.000026
10 H 3.116417 -1.778645 -5.180416 -0.000005 0.000016 0.000001
11 H 1.741096 1.151240 -5.900142 0.000029 -0.000013 0.000017
12 H 4.580563 1.009466 -4.143068 0.000005 -0.000001 0.000016
13 N 5.178427 -0.260706 0.606430 0.000037 -0.000036 -0.000025
14 O 6.151512 0.981633 2.291117 -0.000010 -0.000001 0.000003
15 O 6.292949 -1.665235 -0.848710 -0.000019 0.000020 0.000020
16 N -2.858689 0.144443 -4.365695 0.001351 -0.000756 -0.000577
17 O -4.704337 1.529497 -4.425283 0.000281 -0.000704 -0.000569
18 O -2.166375 -1.239890 -6.075298 -0.001516 0.001382 0.001050
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 10246.2 date: Sat May 7 03:05:22 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09218E-07
Largest S eigenvalue : 4.58207E-06
Time after variat. SCF: 10248.3
Time prior to 1st pass: 10248.4
Total DFT energy = -885.341945670906
One electron energy = -3392.008294617613
Coulomb energy = 1517.867438908472
Exchange-Corr. energy = -111.950693275625
Nuclear repulsion energy = 1100.749603313860
Numeric. integr. density = 116.000046728898
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000000 0.000012 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000027 -0.000022 -0.000006
3 C -1.541070 0.054505 2.495385 0.000003 0.000003 -0.000025
4 C -2.803172 0.154391 0.212090 -0.000037 0.000019 0.000009
5 H -4.835579 0.274688 0.144878 -0.000021 -0.000016 0.000010
6 C -1.385816 0.098109 -1.985996 0.000065 0.000067 -0.000246
7 C 1.263154 -0.012205 -2.042891 0.000031 0.000009 -0.000006
8 C 2.395912 -0.092536 0.353624 -0.000028 0.000007 0.000017
9 C 2.761447 0.114379 -4.454164 -0.000008 0.000003 0.000009
10 H 3.116417 -1.778645 -5.180416 -0.000003 0.000002 0.000005
11 H 1.741096 1.151240 -5.900142 -0.000012 -0.000005 -0.000004
12 H 4.580563 1.009466 -4.143068 0.000002 0.000007 0.000001
13 N 5.178427 -0.260706 0.606430 0.000041 -0.000020 -0.000002
14 O 6.151512 0.981633 2.291117 -0.000020 -0.000007 -0.000008
15 O 6.292949 -1.665235 -0.848710 -0.000013 0.000013 0.000008
16 N -2.858689 0.144443 -4.365695 0.000741 -0.002267 -0.001963
17 O -4.704337 1.529497 -4.425283 0.000616 -0.000445 -0.000454
18 O -2.156375 -1.229890 -6.075298 -0.001382 0.002638 0.002657
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 10355.9 date: Sat May 7 03:07:12 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09294E-07
Largest S eigenvalue : 4.58266E-06
Time after variat. SCF: 10358.0
Time prior to 1st pass: 10358.1
Total DFT energy = -885.341945846808
One electron energy = -3391.559304987736
Coulomb energy = 1517.641772779612
Exchange-Corr. energy = -111.944906492747
Nuclear repulsion energy = 1100.520492854063
Numeric. integr. density = 116.000046048990
Total iterative time = 56.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000012 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000035 -0.000022 -0.000007
3 C -1.541070 0.054505 2.495385 -0.000020 0.000009 -0.000035
4 C -2.803172 0.154391 0.212090 0.000021 -0.000022 0.000051
5 H -4.835579 0.274688 0.144878 -0.000011 -0.000005 -0.000012
6 C -1.385816 0.098109 -1.985996 -0.000039 -0.000050 0.000250
7 C 1.263154 -0.012205 -2.042891 -0.000039 0.000009 -0.000032
8 C 2.395912 -0.092536 0.353624 -0.000018 0.000016 0.000044
9 C 2.761447 0.114379 -4.454164 0.000010 0.000013 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000010 -0.000004 -0.000007
11 H 1.741096 1.151240 -5.900142 0.000020 0.000008 0.000002
12 H 4.580563 1.009466 -4.143068 0.000003 -0.000002 -0.000000
13 N 5.178427 -0.260706 0.606430 0.000032 0.000007 0.000030
14 O 6.151512 0.981633 2.291117 -0.000021 -0.000016 -0.000020
15 O 6.292949 -1.665235 -0.848710 0.000001 -0.000003 -0.000011
16 N -2.858689 0.144443 -4.365695 -0.000786 0.002256 0.001871
17 O -4.704337 1.529497 -4.425283 -0.000535 0.000392 0.000468
18 O -2.156375 -1.249890 -6.075298 0.001332 -0.002603 -0.002600
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 10466.1 date: Sat May 7 03:09:02 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09436E-07
Largest S eigenvalue : 4.58396E-06
Time after variat. SCF: 10468.4
Time prior to 1st pass: 10468.4
Total DFT energy = -885.341938786802
One electron energy = -3392.156747489497
Coulomb energy = 1517.942137085518
Exchange-Corr. energy = -111.951339641115
Nuclear repulsion energy = 1100.824011258293
Numeric. integr. density = 116.000046610209
Total iterative time = 56.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000002 0.000011 -0.000003
2 C 1.065765 -0.040869 2.605510 0.000041 -0.000026 -0.000027
3 C -1.541070 0.054505 2.495385 -0.000016 0.000030 -0.000051
4 C -2.803172 0.154391 0.212090 -0.000062 -0.000004 0.000014
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000028 0.000006
6 C -1.385816 0.098109 -1.985996 0.000051 -0.000339 -0.000495
7 C 1.263154 -0.012205 -2.042891 0.000039 -0.000009 -0.000057
8 C 2.395912 -0.092536 0.353624 -0.000032 0.000023 0.000030
9 C 2.761447 0.114379 -4.454164 0.000003 0.000024 0.000010
10 H 3.116417 -1.778645 -5.180416 -0.000009 0.000004 -0.000001
11 H 1.741096 1.151240 -5.900142 -0.000008 -0.000023 0.000008
12 H 4.580563 1.009466 -4.143068 0.000004 -0.000003 0.000015
13 N 5.178427 -0.260706 0.606430 0.000056 -0.000032 -0.000020
14 O 6.151512 0.981633 2.291117 -0.000024 -0.000004 -0.000003
15 O 6.292949 -1.665235 -0.848710 -0.000026 0.000020 0.000020
16 N -2.858689 0.144443 -4.365695 0.000664 -0.001958 -0.003686
17 O -4.704337 1.529497 -4.425283 0.000407 -0.000367 0.000211
18 O -2.156375 -1.239890 -6.065298 -0.001066 0.002674 0.004023
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 10576.2 date: Sat May 7 03:10:52 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09075E-07
Largest S eigenvalue : 4.58074E-06
Time after variat. SCF: 10578.3
Time prior to 1st pass: 10578.3
Total DFT energy = -885.341939139094
One electron energy = -3391.411825852325
Coulomb energy = 1517.567565839101
Exchange-Corr. energy = -111.944274859641
Nuclear repulsion energy = 1100.446595733772
Numeric. integr. density = 116.000046217091
Total iterative time = 54.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000013 -0.000009
2 C 1.065765 -0.040869 2.605510 0.000021 -0.000018 0.000015
3 C -1.541070 0.054505 2.495385 -0.000001 -0.000017 -0.000010
4 C -2.803172 0.154391 0.212090 0.000046 0.000001 0.000045
5 H -4.835579 0.274688 0.144878 -0.000012 0.000007 -0.000008
6 C -1.385816 0.098109 -1.985996 -0.000026 0.000348 0.000491
7 C 1.263154 -0.012205 -2.042891 -0.000048 0.000027 0.000018
8 C 2.395912 -0.092536 0.353624 -0.000014 0.000000 0.000031
9 C 2.761447 0.114379 -4.454164 -0.000000 -0.000009 -0.000001
10 H 3.116417 -1.778645 -5.180416 0.000015 -0.000006 -0.000000
11 H 1.741096 1.151240 -5.900142 0.000016 0.000026 -0.000010
12 H 4.580563 1.009466 -4.143068 0.000001 0.000007 -0.000014
13 N 5.178427 -0.260706 0.606430 0.000017 0.000019 0.000048
14 O 6.151512 0.981633 2.291117 -0.000017 -0.000019 -0.000024
15 O 6.292949 -1.665235 -0.848710 0.000014 -0.000011 -0.000023
16 N -2.858689 0.144443 -4.365695 -0.000699 0.001893 0.003569
17 O -4.704337 1.529497 -4.425283 -0.000331 0.000317 -0.000187
18 O -2.156375 -1.239890 -6.085298 0.001012 -0.002578 -0.003944
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 10686.0 date: Sat May 7 03:12:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09359E-07
Largest S eigenvalue : 4.58398E-06
Time after variat. SCF: 10688.1
Time prior to 1st pass: 10688.2
Total DFT energy = -885.341916557732
One electron energy = -3391.834829507346
Coulomb energy = 1517.778368599431
Exchange-Corr. energy = -111.946866197765
Nuclear repulsion energy = 1100.661410547948
Numeric. integr. density = 116.000046357959
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000008 0.000009 -0.000006
2 C 1.065765 -0.040869 2.605510 -0.000152 -0.000020 0.000327
3 C -1.541070 0.054505 2.495385 -0.001084 0.000016 -0.000005
4 C -2.803172 0.154391 0.212090 0.000184 -0.000010 0.000096
5 H -4.835579 0.274688 0.144878 -0.000043 -0.000010 -0.000032
6 C -1.385816 0.098109 -1.985996 0.000038 0.000013 -0.000091
7 C 1.263154 -0.012205 -2.042891 -0.000053 0.000008 -0.000023
8 C 2.395912 -0.092536 0.353624 -0.000083 0.000016 -0.000008
9 C 2.761447 0.114379 -4.454164 0.000002 -0.000001 -0.000004
10 H 3.116417 -1.778645 -5.180416 0.000005 0.000004 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000008 0.000002 0.000001
12 H 4.580563 1.009466 -4.143068 0.000001 0.000004 -0.000001
13 N 5.178427 -0.260706 0.606430 0.000026 0.000013 0.000055
14 O 6.151512 0.981633 2.291117 -0.000020 -0.000020 -0.000033
15 O 6.292949 -1.665235 -0.848710 -0.000001 -0.000002 -0.000010
16 N -2.858689 0.144443 -4.365695 0.000025 -0.000014 -0.000014
17 O -4.704337 1.529497 -4.425283 0.000003 -0.000013 0.000004
18 O -2.156375 -1.239890 -6.075298 -0.000024 0.000011 -0.000010
19 N -2.999518 0.070972 4.870263 0.008388 -0.000276 0.001415
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 10797.2 date: Sat May 7 03:14:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09132E-07
Largest S eigenvalue : 4.58062E-06
Time after variat. SCF: 10799.3
Time prior to 1st pass: 10799.3
Total DFT energy = -885.341916831417
One electron energy = -3391.734437096412
Coulomb energy = 1517.731731516157
Exchange-Corr. energy = -111.948791989599
Nuclear repulsion energy = 1100.609580738437
Numeric. integr. density = 116.000046519532
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000011 0.000015 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000209 -0.000024 -0.000332
3 C -1.541070 0.054505 2.495385 0.001051 -0.000004 -0.000044
4 C -2.803172 0.154391 0.212090 -0.000201 0.000007 -0.000035
5 H -4.835579 0.274688 0.144878 0.000012 -0.000011 0.000030
6 C -1.385816 0.098109 -1.985996 -0.000011 0.000002 0.000096
7 C 1.263154 -0.012205 -2.042891 0.000044 0.000010 -0.000015
8 C 2.395912 -0.092536 0.353624 0.000036 0.000007 0.000067
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000016 0.000012
10 H 3.116417 -1.778645 -5.180416 0.000001 -0.000006 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000001 0.000001 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000005 0.000001 0.000003
13 N 5.178427 -0.260706 0.606430 0.000048 -0.000027 -0.000027
14 O 6.151512 0.981633 2.291117 -0.000020 -0.000003 0.000005
15 O 6.292949 -1.665235 -0.848710 -0.000011 0.000012 0.000007
16 N -2.858689 0.144443 -4.365695 -0.000098 0.000035 -0.000019
17 O -4.704337 1.529497 -4.425283 0.000072 -0.000039 0.000016
18 O -2.156375 -1.239890 -6.075298 0.000009 -0.000006 0.000001
19 N -3.019518 0.070972 4.870263 -0.008478 0.000282 -0.001263
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 10908.9 date: Sat May 7 03:16:25 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09247E-07
Largest S eigenvalue : 4.58468E-06
Time after variat. SCF: 10911.0
Time prior to 1st pass: 10911.1
Total DFT energy = -885.341947033904
One electron energy = -3391.783213772071
Coulomb energy = 1517.754572367856
Exchange-Corr. energy = -111.947812934000
Nuclear repulsion energy = 1100.634507304311
Numeric. integr. density = 116.000046344934
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000004 -0.000032 0.000005
2 C 1.065765 -0.040869 2.605510 0.000029 -0.000034 -0.000019
3 C -1.541070 0.054505 2.495385 0.000011 -0.000812 -0.000028
4 C -2.803172 0.154391 0.212090 -0.000034 -0.000013 0.000031
5 H -4.835579 0.274688 0.144878 0.000008 -0.000056 -0.000003
6 C -1.385816 0.098109 -1.985996 0.000013 0.000084 0.000017
7 C 1.263154 -0.012205 -2.042891 -0.000007 -0.000008 -0.000028
8 C 2.395912 -0.092536 0.353624 -0.000012 0.000088 0.000029
9 C 2.761447 0.114379 -4.454164 -0.000003 0.000003 0.000007
10 H 3.116417 -1.778645 -5.180416 0.000006 -0.000012 -0.000006
11 H 1.741096 1.151240 -5.900142 0.000001 0.000004 -0.000006
12 H 4.580563 1.009466 -4.143068 0.000011 0.000006 0.000002
13 N 5.178427 -0.260706 0.606430 0.000027 0.000073 0.000104
14 O 6.151512 0.981633 2.291117 -0.000040 -0.000035 -0.000049
15 O 6.292949 -1.665235 -0.848710 0.000027 -0.000036 -0.000043
16 N -2.858689 0.144443 -4.365695 -0.000113 0.000094 0.000028
17 O -4.704337 1.529497 -4.425283 0.000087 -0.000058 0.000014
18 O -2.156375 -1.239890 -6.075298 0.000012 -0.000032 -0.000044
19 N -3.009518 0.080972 4.870263 -0.000406 0.002365 -0.000196
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 10997.8 date: Sat May 7 03:17:54 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09269E-07
Largest S eigenvalue : 4.58022E-06
Time after variat. SCF: 10999.9
Time prior to 1st pass: 10999.9
Total DFT energy = -885.341947045157
One electron energy = -3391.782148633081
Coulomb energy = 1517.753554372628
Exchange-Corr. energy = -111.947777750774
Nuclear repulsion energy = 1100.634424966070
Numeric. integr. density = 116.000046434410
Total iterative time = 32.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 0.000056 -0.000020
2 C 1.065765 -0.040869 2.605510 0.000030 -0.000010 0.000006
3 C -1.541070 0.054505 2.495385 -0.000030 0.000823 -0.000028
4 C -2.803172 0.154391 0.212090 0.000022 0.000009 0.000034
5 H -4.835579 0.274688 0.144878 -0.000039 0.000035 0.000001
6 C -1.385816 0.098109 -1.985996 0.000011 -0.000068 -0.000010
7 C 1.263154 -0.012205 -2.042891 -0.000002 0.000026 -0.000008
8 C 2.395912 -0.092536 0.353624 -0.000036 -0.000065 0.000031
9 C 2.761447 0.114379 -4.454164 0.000003 0.000013 0.000001
10 H 3.116417 -1.778645 -5.180416 0.000001 0.000009 0.000004
11 H 1.741096 1.151240 -5.900142 0.000007 -0.000001 0.000004
12 H 4.580563 1.009466 -4.143068 -0.000004 -0.000000 -0.000000
13 N 5.178427 -0.260706 0.606430 0.000044 -0.000069 -0.000051
14 O 6.151512 0.981633 2.291117 -0.000008 0.000004 0.000009
15 O 6.292949 -1.665235 -0.848710 -0.000031 0.000037 0.000031
16 N -2.858689 0.144443 -4.365695 0.000051 -0.000083 -0.000066
17 O -4.704337 1.529497 -4.425283 -0.000020 0.000011 0.000005
18 O -2.156375 -1.239890 -6.075298 -0.000029 0.000041 0.000040
19 N -3.009518 0.060972 4.870263 0.000510 -0.002367 0.000318
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 11085.5 date: Sat May 7 03:19:21 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09063E-07
Largest S eigenvalue : 4.57985E-06
Time after variat. SCF: 11087.6
Time prior to 1st pass: 11087.6
Total DFT energy = -885.341922483105
One electron energy = -3391.702789032048
Coulomb energy = 1517.716619525701
Exchange-Corr. energy = -111.949196335314
Nuclear repulsion energy = 1100.593443358557
Numeric. integr. density = 116.000046518543
Total iterative time = 56.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000038 0.000013 -0.000018
2 C 1.065765 -0.040869 2.605510 0.000285 -0.000033 -0.000009
3 C -1.541070 0.054505 2.495385 0.000001 0.000009 -0.001097
4 C -2.803172 0.154391 0.212090 0.000133 -0.000002 -0.000346
5 H -4.835579 0.274688 0.144878 -0.000011 -0.000010 0.000005
6 C -1.385816 0.098109 -1.985996 -0.000065 0.000014 0.000008
7 C 1.263154 -0.012205 -2.042891 -0.000006 0.000012 -0.000064
8 C 2.395912 -0.092536 0.353624 -0.000075 0.000013 0.000118
9 C 2.761447 0.114379 -4.454164 -0.000008 0.000021 0.000015
10 H 3.116417 -1.778645 -5.180416 0.000003 -0.000009 0.000001
11 H 1.741096 1.151240 -5.900142 -0.000001 -0.000000 -0.000003
12 H 4.580563 1.009466 -4.143068 0.000007 0.000001 0.000005
13 N 5.178427 -0.260706 0.606430 0.000078 0.000007 0.000055
14 O 6.151512 0.981633 2.291117 -0.000045 -0.000019 -0.000037
15 O 6.292949 -1.665235 -0.848710 -0.000024 0.000000 -0.000011
16 N -2.858689 0.144443 -4.365695 -0.000032 -0.000000 -0.000050
17 O -4.704337 1.529497 -4.425283 0.000036 -0.000022 0.000023
18 O -2.156375 -1.239890 -6.075298 -0.000004 0.000006 0.000009
19 N -3.009518 0.070972 4.880263 0.001458 -0.000153 0.007223
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 11196.5 date: Sat May 7 03:21:12 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09433E-07
Largest S eigenvalue : 4.58483E-06
Time after variat. SCF: 11198.7
Time prior to 1st pass: 11198.7
Total DFT energy = -885.341924308779
One electron energy = -3391.865944189050
Coulomb energy = 1517.793248568825
Exchange-Corr. energy = -111.946439719496
Nuclear repulsion energy = 1100.677211030942
Numeric. integr. density = 116.000046298557
Total iterative time = 55.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000041 0.000011 0.000006
2 C 1.065765 -0.040869 2.605510 -0.000226 -0.000011 -0.000001
3 C -1.541070 0.054505 2.495385 -0.000037 0.000003 0.001077
4 C -2.803172 0.154391 0.212090 -0.000153 -0.000001 0.000414
5 H -4.835579 0.274688 0.144878 -0.000021 -0.000011 -0.000007
6 C -1.385816 0.098109 -1.985996 0.000093 0.000002 -0.000002
7 C 1.263154 -0.012205 -2.042891 -0.000002 0.000006 0.000027
8 C 2.395912 -0.092536 0.353624 0.000029 0.000010 -0.000061
9 C 2.761447 0.114379 -4.454164 0.000008 -0.000005 -0.000007
10 H 3.116417 -1.778645 -5.180416 0.000004 0.000007 -0.000003
11 H 1.741096 1.151240 -5.900142 0.000009 0.000003 0.000001
12 H 4.580563 1.009466 -4.143068 -0.000001 0.000004 -0.000003
13 N 5.178427 -0.260706 0.606430 -0.000004 -0.000020 -0.000027
14 O 6.151512 0.981633 2.291117 0.000004 -0.000004 0.000009
15 O 6.292949 -1.665235 -0.848710 0.000012 0.000009 0.000008
16 N -2.858689 0.144443 -4.365695 -0.000040 0.000020 0.000017
17 O -4.704337 1.529497 -4.425283 0.000039 -0.000029 -0.000002
18 O -2.156375 -1.239890 -6.075298 -0.000010 -0.000000 -0.000017
19 N -3.009518 0.070972 4.860263 -0.001243 0.000143 -0.006994
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 11308.9 date: Sat May 7 03:23:05 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09038E-07
Largest S eigenvalue : 4.58153E-06
Time after variat. SCF: 11311.0
Time prior to 1st pass: 11311.0
Total DFT energy = -885.341944066223
One electron energy = -3391.689906832635
Coulomb energy = 1517.710365242023
Exchange-Corr. energy = -111.945393722871
Nuclear repulsion energy = 1100.582991247259
Numeric. integr. density = 116.000046149545
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000030 0.000011 0.000056
2 C 1.065765 -0.040869 2.605510 -0.000036 -0.000020 0.000032
3 C -1.541070 0.054505 2.495385 0.000187 0.000008 -0.000050
4 C -2.803172 0.154391 0.212090 -0.000040 -0.000000 0.000001
5 H -4.835579 0.274688 0.144878 -0.000001 -0.000011 0.000013
6 C -1.385816 0.098109 -1.985996 0.000026 0.000005 0.000021
7 C 1.263154 -0.012205 -2.042891 -0.000012 0.000010 -0.000011
8 C 2.395912 -0.092536 0.353624 0.000006 0.000010 0.000003
9 C 2.761447 0.114379 -4.454164 0.000001 0.000007 0.000007
10 H 3.116417 -1.778645 -5.180416 0.000002 0.000003 0.000001
11 H 1.741096 1.151240 -5.900142 0.000005 -0.000001 0.000004
12 H 4.580563 1.009466 -4.143068 0.000001 0.000002 -0.000000
13 N 5.178427 -0.260706 0.606430 0.000036 -0.000042 -0.000034
14 O 6.151512 0.981633 2.291117 -0.000005 0.000005 0.000016
15 O 6.292949 -1.665235 -0.848710 -0.000018 0.000020 0.000014
16 N -2.858689 0.144443 -4.365695 -0.000060 0.000023 -0.000016
17 O -4.704337 1.529497 -4.425283 0.000062 -0.000038 0.000013
18 O -2.156375 -1.239890 -6.075298 -0.000005 0.000003 0.000002
19 N -3.009518 0.070972 4.870263 -0.002242 0.000091 -0.001471
20 O -1.809036 -0.016522 6.846529 0.002766 -0.000154 0.002320
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 1(-) wall time: 11397.0 date: Sat May 7 03:24:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09467E-07
Largest S eigenvalue : 4.58321E-06
Time after variat. SCF: 11399.1
Time prior to 1st pass: 11399.1
Total DFT energy = -885.341943718179
One electron energy = -3391.877666340882
Coulomb energy = 1517.798802561213
Exchange-Corr. energy = -111.950224405551
Nuclear repulsion energy = 1100.687144467041
Numeric. integr. density = 116.000046691242
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000027 0.000013 -0.000066
2 C 1.065765 -0.040869 2.605510 0.000095 -0.000024 -0.000043
3 C -1.541070 0.054505 2.495385 -0.000204 0.000004 -0.000014
4 C -2.803172 0.154391 0.212090 0.000024 -0.000003 0.000062
5 H -4.835579 0.274688 0.144878 -0.000030 -0.000009 -0.000015
6 C -1.385816 0.098109 -1.985996 -0.000001 0.000010 -0.000016
7 C 1.263154 -0.012205 -2.042891 0.000004 0.000008 -0.000028
8 C 2.395912 -0.092536 0.353624 -0.000053 0.000012 0.000058
9 C 2.761447 0.114379 -4.454164 -0.000001 0.000008 0.000001
10 H 3.116417 -1.778645 -5.180416 0.000004 -0.000006 -0.000003
11 H 1.741096 1.151240 -5.900142 0.000003 0.000004 -0.000005
12 H 4.580563 1.009466 -4.143068 0.000006 0.000004 0.000002
13 N 5.178427 -0.260706 0.606430 0.000037 0.000035 0.000072
14 O 6.151512 0.981633 2.291117 -0.000039 -0.000031 -0.000048
15 O 6.292949 -1.665235 -0.848710 0.000009 -0.000014 -0.000021
16 N -2.858689 0.144443 -4.365695 -0.000010 -0.000006 -0.000019
17 O -4.704337 1.529497 -4.425283 0.000011 -0.000012 0.000006
18 O -2.156375 -1.239890 -6.075298 -0.000010 0.000003 -0.000010
19 N -3.009518 0.070972 4.870263 0.002345 -0.000095 0.001649
20 O -1.829036 -0.016522 6.846529 -0.002808 0.000143 -0.002437
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 2(+) wall time: 11484.6 date: Sat May 7 03:26:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09214E-07
Largest S eigenvalue : 4.58260E-06
Time after variat. SCF: 11486.7
Time prior to 1st pass: 11486.8
Total DFT energy = -885.341957402529
One electron energy = -3391.795537586894
Coulomb energy = 1517.760189533620
Exchange-Corr. energy = -111.947949598680
Nuclear repulsion energy = 1100.641340249424
Numeric. integr. density = 116.000046293417
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000011 -0.000013
2 C 1.065765 -0.040869 2.605510 0.000032 -0.000012 -0.000008
3 C -1.541070 0.054505 2.495385 -0.000017 0.000205 -0.000000
4 C -2.803172 0.154391 0.212090 0.000001 0.000023 0.000038
5 H -4.835579 0.274688 0.144878 -0.000025 -0.000003 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000011 -0.000002 -0.000001
7 C 1.263154 -0.012205 -2.042891 -0.000001 0.000010 -0.000016
8 C 2.395912 -0.092536 0.353624 -0.000025 0.000007 0.000035
9 C 2.761447 0.114379 -4.454164 0.000002 0.000005 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000002 0.000005 0.000001
11 H 1.741096 1.151240 -5.900142 0.000005 0.000001 0.000001
12 H 4.580563 1.009466 -4.143068 0.000000 0.000002 0.000001
13 N 5.178427 -0.260706 0.606430 0.000041 -0.000037 -0.000026
14 O 6.151512 0.981633 2.291117 -0.000010 -0.000002 0.000003
15 O 6.292949 -1.665235 -0.848710 -0.000022 0.000023 0.000018
16 N -2.858689 0.144443 -4.365695 0.000002 -0.000032 -0.000039
17 O -4.704337 1.529497 -4.425283 0.000011 -0.000009 0.000008
18 O -2.156375 -1.239890 -6.075298 -0.000016 0.000019 0.000016
19 N -3.009518 0.070972 4.870263 0.000198 -0.000794 0.000241
20 O -1.819036 -0.006522 6.846529 -0.000186 0.000300 -0.000270
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 2(-) wall time: 11572.6 date: Sat May 7 03:27:28 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09300E-07
Largest S eigenvalue : 4.58216E-06
Time after variat. SCF: 11574.8
Time prior to 1st pass: 11574.8
Total DFT energy = -885.341957285533
One electron energy = -3391.770811426006
Coulomb energy = 1517.748368249952
Exchange-Corr. energy = -111.947646046721
Nuclear repulsion energy = 1100.628131937242
Numeric. integr. density = 116.000046480971
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000004 0.000013 0.000001
2 C 1.065765 -0.040869 2.605510 0.000026 -0.000033 -0.000005
3 C -1.541070 0.054505 2.495385 -0.000000 -0.000193 -0.000055
4 C -2.803172 0.154391 0.212090 -0.000016 -0.000026 0.000025
5 H -4.835579 0.274688 0.144878 -0.000002 -0.000017 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000013 0.000018 0.000009
7 C 1.263154 -0.012205 -2.042891 -0.000009 0.000008 -0.000022
8 C 2.395912 -0.092536 0.353624 -0.000022 0.000015 0.000023
9 C 2.761447 0.114379 -4.454164 -0.000003 0.000010 0.000007
10 H 3.116417 -1.778645 -5.180416 0.000004 -0.000007 -0.000003
11 H 1.741096 1.151240 -5.900142 0.000004 0.000002 -0.000003
12 H 4.580563 1.009466 -4.143068 0.000007 0.000004 0.000001
13 N 5.178427 -0.260706 0.606430 0.000029 0.000043 0.000081
14 O 6.151512 0.981633 2.291117 -0.000036 -0.000030 -0.000044
15 O 6.292949 -1.665235 -0.848710 0.000020 -0.000023 -0.000031
16 N -2.858689 0.144443 -4.365695 -0.000063 0.000041 -0.000001
17 O -4.704337 1.529497 -4.425283 0.000056 -0.000038 0.000011
18 O -2.156375 -1.239890 -6.075298 -0.000001 -0.000009 -0.000018
19 N -3.009518 0.070972 4.870263 -0.000153 0.000797 -0.000147
20 O -1.819036 -0.026522 6.846529 0.000183 -0.000318 0.000241
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 3(+) wall time: 11659.8 date: Sat May 7 03:28:56 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09102E-07
Largest S eigenvalue : 4.58310E-06
Time after variat. SCF: 11661.9
Time prior to 1st pass: 11662.0
Total DFT energy = -885.341934057512
One electron energy = -3391.368185309362
Coulomb energy = 1517.544763439401
Exchange-Corr. energy = -111.943688284067
Nuclear repulsion energy = 1100.425176096516
Numeric. integr. density = 116.000046527464
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000026 0.000011 -0.000025
2 C 1.065765 -0.040869 2.605510 -0.000024 -0.000017 -0.000007
3 C -1.541070 0.054505 2.495385 -0.000172 0.000030 -0.000711
4 C -2.803172 0.154391 0.212090 0.000069 -0.000003 0.000012
5 H -4.835579 0.274688 0.144878 -0.000014 -0.000012 0.000014
6 C -1.385816 0.098109 -1.985996 0.000016 0.000009 -0.000026
7 C 1.263154 -0.012205 -2.042891 -0.000020 0.000007 -0.000022
8 C 2.395912 -0.092536 0.353624 -0.000010 0.000013 0.000007
9 C 2.761447 0.114379 -4.454164 0.000006 0.000002 -0.000001
10 H 3.116417 -1.778645 -5.180416 0.000003 0.000002 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000005 0.000002 0.000000
12 H 4.580563 1.009466 -4.143068 0.000003 0.000004 -0.000001
13 N 5.178427 -0.260706 0.606430 0.000018 -0.000027 -0.000020
14 O 6.151512 0.981633 2.291117 -0.000000 0.000001 0.000011
15 O 6.292949 -1.665235 -0.848710 -0.000003 0.000011 0.000007
16 N -2.858689 0.144443 -4.365695 -0.000039 0.000029 0.000004
17 O -4.704337 1.529497 -4.425283 0.000048 -0.000034 0.000004
18 O -2.156375 -1.239890 -6.075298 -0.000009 -0.000008 -0.000025
19 N -3.009518 0.070972 4.870263 -0.001476 0.000129 -0.004206
20 O -1.819036 -0.016522 6.856529 0.002248 -0.000191 0.005005
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 3(-) wall time: 11768.8 date: Sat May 7 03:30:45 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09405E-07
Largest S eigenvalue : 4.58160E-06
Time after variat. SCF: 11770.9
Time prior to 1st pass: 11771.0
Total DFT energy = -885.341932550087
One electron energy = -3392.201066611176
Coulomb energy = 1517.965281603926
Exchange-Corr. energy = -111.951941463184
Nuclear repulsion energy = 1100.845793920347
Numeric. integr. density = 116.000046308463
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000024 0.000013 0.000013
2 C 1.065765 -0.040869 2.605510 0.000086 -0.000027 -0.000004
3 C -1.541070 0.054505 2.495385 0.000157 -0.000018 0.000661
4 C -2.803172 0.154391 0.212090 -0.000087 0.000001 0.000051
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000009 -0.000014
6 C -1.385816 0.098109 -1.985996 0.000010 0.000006 0.000031
7 C 1.263154 -0.012205 -2.042891 0.000012 0.000010 -0.000017
8 C 2.395912 -0.092536 0.353624 -0.000036 0.000010 0.000054
9 C 2.761447 0.114379 -4.454164 -0.000005 0.000013 0.000008
10 H 3.116417 -1.778645 -5.180416 0.000003 -0.000003 -0.000000
11 H 1.741096 1.151240 -5.900142 0.000003 0.000001 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000003 0.000001 0.000003
13 N 5.178427 -0.260706 0.606430 0.000056 0.000014 0.000048
14 O 6.151512 0.981633 2.291117 -0.000040 -0.000024 -0.000039
15 O 6.292949 -1.665235 -0.848710 -0.000009 -0.000002 -0.000010
16 N -2.858689 0.144443 -4.365695 -0.000034 -0.000009 -0.000036
17 O -4.704337 1.529497 -4.425283 0.000027 -0.000017 0.000015
18 O -2.156375 -1.239890 -6.075298 -0.000006 0.000013 0.000016
19 N -3.009518 0.070972 4.870263 0.001666 -0.000138 0.004486
20 O -1.819036 -0.016522 6.836529 -0.002367 0.000185 -0.005221
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 21 xyz: 1(+) wall time: 11880.6 date: Sat May 7 03:32:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09481E-07
Largest S eigenvalue : 4.58207E-06
Time after variat. SCF: 11882.7
Time prior to 1st pass: 11882.7
Total DFT energy = -885.341926274928
One electron energy = -3392.201564059759
Coulomb energy = 1517.965150423729
Exchange-Corr. energy = -111.952550620276
Nuclear repulsion energy = 1100.847037981378
Numeric. integr. density = 116.000046421889
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000019 0.000013 -0.000012
2 C 1.065765 -0.040869 2.605510 0.000048 -0.000023 0.000057
3 C -1.541070 0.054505 2.495385 -0.000588 0.000035 0.000187
4 C -2.803172 0.154391 0.212090 -0.000030 -0.000000 -0.000059
5 H -4.835579 0.274688 0.144878 -0.000008 -0.000011 0.000027
6 C -1.385816 0.098109 -1.985996 0.000001 0.000006 0.000032
7 C 1.263154 -0.012205 -2.042891 -0.000002 0.000010 -0.000031
8 C 2.395912 -0.092536 0.353624 -0.000037 0.000010 0.000041
9 C 2.761447 0.114379 -4.454164 -0.000000 0.000013 0.000012
10 H 3.116417 -1.778645 -5.180416 0.000003 -0.000003 -0.000000
11 H 1.741096 1.151240 -5.900142 0.000002 0.000000 -0.000000
12 H 4.580563 1.009466 -4.143068 0.000004 0.000002 0.000000
13 N 5.178427 -0.260706 0.606430 0.000046 -0.000025 0.000002
14 O 6.151512 0.981633 2.291117 -0.000018 -0.000005 -0.000002
15 O 6.292949 -1.665235 -0.848710 -0.000021 0.000016 0.000006
16 N -2.858689 0.144443 -4.365695 -0.000073 0.000034 -0.000015
17 O -4.704337 1.529497 -4.425283 0.000065 -0.000039 0.000014
18 O -2.156375 -1.239890 -6.075298 0.000001 -0.000006 -0.000008
19 N -3.009518 0.070972 4.870263 -0.005217 0.000188 0.000007
20 O -1.819036 -0.016522 6.846529 -0.000756 0.000048 -0.000671
21 O -5.299016 0.170668 4.686976 0.006562 -0.000263 0.000413
atom: 21 xyz: 1(-) wall time: 11990.8 date: Sat May 7 03:34:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09026E-07
Largest S eigenvalue : 4.58263E-06
Time after variat. SCF: 11992.9
Time prior to 1st pass: 11992.9
Total DFT energy = -885.341926716211
One electron energy = -3391.368252882540
Coulomb energy = 1517.545169438695
Exchange-Corr. energy = -111.943100072025
Nuclear repulsion energy = 1100.424256799660
Numeric. integr. density = 116.000046465046
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000017 0.000011 0.000000
2 C 1.065765 -0.040869 2.605510 0.000011 -0.000021 -0.000066
3 C -1.541070 0.054505 2.495385 0.000562 -0.000022 -0.000245
4 C -2.803172 0.154391 0.212090 0.000013 -0.000003 0.000119
5 H -4.835579 0.274688 0.144878 -0.000022 -0.000010 -0.000028
6 C -1.385816 0.098109 -1.985996 0.000024 0.000009 -0.000026
7 C 1.263154 -0.012205 -2.042891 -0.000006 0.000007 -0.000008
8 C 2.395912 -0.092536 0.353624 -0.000008 0.000013 0.000019
9 C 2.761447 0.114379 -4.454164 0.000001 0.000003 -0.000005
10 H 3.116417 -1.778645 -5.180416 0.000004 0.000001 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000006 0.000002 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000002 0.000003 0.000001
13 N 5.178427 -0.260706 0.606430 0.000027 0.000011 0.000027
14 O 6.151512 0.981633 2.291117 -0.000022 -0.000018 -0.000026
15 O 6.292949 -1.665235 -0.848710 0.000008 -0.000006 -0.000010
16 N -2.858689 0.144443 -4.365695 0.000000 -0.000013 -0.000018
17 O -4.704337 1.529497 -4.425283 0.000010 -0.000012 0.000006
18 O -2.156375 -1.239890 -6.075298 -0.000016 0.000011 -0.000002
19 N -3.009518 0.070972 4.870263 0.005079 -0.000178 0.000112
20 O -1.819036 -0.016522 6.846529 0.000727 -0.000061 0.000601
21 O -5.319016 0.170668 4.686976 -0.006383 0.000272 -0.000449
atom: 21 xyz: 2(+) wall time: 12099.0 date: Sat May 7 03:36:15 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09193E-07
Largest S eigenvalue : 4.58264E-06
Time after variat. SCF: 12101.2
Time prior to 1st pass: 12101.2
Total DFT energy = -885.341957198380
One electron energy = -3391.768681022892
Coulomb energy = 1517.747209480533
Exchange-Corr. energy = -111.947627792776
Nuclear repulsion energy = 1100.627142136755
Numeric. integr. density = 116.000046278963
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 0.000019 -0.000016
2 C 1.065765 -0.040869 2.605510 0.000038 0.000002 -0.000008
3 C -1.541070 0.054505 2.495385 0.000018 0.000204 -0.000044
4 C -2.803172 0.154391 0.212090 0.000003 0.000009 0.000037
5 H -4.835579 0.274688 0.144878 -0.000034 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000013 0.000004 -0.000002
7 C 1.263154 -0.012205 -2.042891 -0.000001 0.000010 -0.000011
8 C 2.395912 -0.092536 0.353624 -0.000030 0.000001 0.000030
9 C 2.761447 0.114379 -4.454164 0.000002 0.000006 0.000001
10 H 3.116417 -1.778645 -5.180416 0.000002 0.000006 0.000001
11 H 1.741096 1.151240 -5.900142 0.000006 -0.000000 0.000003
12 H 4.580563 1.009466 -4.143068 -0.000000 0.000001 0.000001
13 N 5.178427 -0.260706 0.606430 0.000040 -0.000022 0.000002
14 O 6.151512 0.981633 2.291117 -0.000021 -0.000011 -0.000014
15 O 6.292949 -1.665235 -0.848710 -0.000014 0.000014 0.000008
16 N -2.858689 0.144443 -4.365695 0.000027 -0.000048 -0.000052
17 O -4.704337 1.529497 -4.425283 -0.000006 0.000001 0.000007
18 O -2.156375 -1.239890 -6.075298 -0.000021 0.000029 0.000030
19 N -3.009518 0.070972 4.870263 0.000359 -0.000801 0.000141
20 O -1.819036 -0.016522 6.846529 0.000023 0.000262 -0.000044
21 O -5.309016 0.180668 4.686976 -0.000400 0.000325 -0.000069
atom: 21 xyz: 2(-) wall time: 12188.8 date: Sat May 7 03:37:45 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09320E-07
Largest S eigenvalue : 4.58212E-06
Time after variat. SCF: 12190.9
Time prior to 1st pass: 12190.9
Total DFT energy = -885.341957466332
One electron energy = -3391.797669528305
Coulomb energy = 1517.761349019614
Exchange-Corr. energy = -111.947967892755
Nuclear repulsion energy = 1100.642330935114
Numeric. integr. density = 116.000046495319
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000005 -0.000004
2 C 1.065765 -0.040869 2.605510 0.000023 -0.000047 -0.000003
3 C -1.541070 0.054505 2.495385 -0.000036 -0.000193 -0.000013
4 C -2.803172 0.154391 0.212090 -0.000015 -0.000011 0.000028
5 H -4.835579 0.274688 0.144878 -0.000001 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000013 0.000012 0.000008
7 C 1.263154 -0.012205 -2.042891 -0.000006 0.000008 -0.000026
8 C 2.395912 -0.092536 0.353624 -0.000019 0.000021 0.000028
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000010 0.000008
10 H 3.116417 -1.778645 -5.180416 0.000004 -0.000009 -0.000004
11 H 1.741096 1.151240 -5.900142 0.000002 0.000003 -0.000005
12 H 4.580563 1.009466 -4.143068 0.000008 0.000004 0.000001
13 N 5.178427 -0.260706 0.606430 0.000031 0.000035 0.000063
14 O 6.151512 0.981633 2.291117 -0.000031 -0.000024 -0.000034
15 O 6.292949 -1.665235 -0.848710 0.000013 -0.000017 -0.000024
16 N -2.858689 0.144443 -4.365695 -0.000090 0.000060 0.000016
17 O -4.704337 1.529497 -4.425283 0.000073 -0.000047 0.000012
18 O -2.156375 -1.239890 -6.075298 0.000005 -0.000022 -0.000037
19 N -3.009518 0.070972 4.870263 -0.000214 0.000794 0.000013
20 O -1.819036 -0.016522 6.846529 -0.000055 -0.000275 -0.000041
21 O -5.309016 0.160668 4.686976 0.000293 -0.000298 0.000012
atom: 21 xyz: 3(+) wall time: 12274.6 date: Sat May 7 03:39:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09375E-07
Largest S eigenvalue : 4.58346E-06
Time after variat. SCF: 12276.7
Time prior to 1st pass: 12276.8
Total DFT energy = -885.341952430249
One electron energy = -3391.686138066453
Coulomb energy = 1517.704615552124
Exchange-Corr. energy = -111.948054786222
Nuclear repulsion energy = 1100.587624870303
Numeric. integr. density = 116.000046680597
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000008 0.000012 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000020 -0.000020 -0.000058
3 C -1.541070 0.054505 2.495385 0.000371 -0.000008 0.000040
4 C -2.803172 0.154391 0.212090 0.000013 -0.000000 -0.000040
5 H -4.835579 0.274688 0.144878 0.000020 -0.000013 -0.000014
6 C -1.385816 0.098109 -1.985996 0.000019 0.000008 0.000023
7 C 1.263154 -0.012205 -2.042891 0.000011 0.000007 -0.000013
8 C 2.395912 -0.092536 0.353624 0.000000 0.000011 0.000018
9 C 2.761447 0.114379 -4.454164 0.000002 0.000006 0.000004
10 H 3.116417 -1.778645 -5.180416 0.000003 0.000001 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000005 0.000001 -0.000000
12 H 4.580563 1.009466 -4.143068 0.000003 0.000003 -0.000001
13 N 5.178427 -0.260706 0.606430 0.000019 -0.000005 0.000006
14 O 6.151512 0.981633 2.291117 -0.000013 -0.000012 -0.000010
15 O 6.292949 -1.665235 -0.848710 0.000004 0.000003 -0.000002
16 N -2.858689 0.144443 -4.365695 -0.000031 0.000010 -0.000006
17 O -4.704337 1.529497 -4.425283 0.000033 -0.000024 0.000004
18 O -2.156375 -1.239890 -6.075298 -0.000009 0.000001 -0.000009
19 N -3.009518 0.070972 4.870263 0.000028 0.000009 -0.001241
20 O -1.819036 -0.016522 6.846529 -0.000894 0.000035 -0.000017
21 O -5.309016 0.170668 4.696976 0.000388 -0.000027 0.001324
atom: 21 xyz: 3(-) wall time: 12383.1 date: Sat May 7 03:40:59 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09130E-07
Largest S eigenvalue : 4.58127E-06
Time after variat. SCF: 12385.2
Time prior to 1st pass: 12385.2
Total DFT energy = -885.341951673461
One electron energy = -3391.880984921279
Coulomb energy = 1517.804370495097
Exchange-Corr. energy = -111.947522469202
Nuclear repulsion energy = 1100.682185221923
Numeric. integr. density = 116.000046115753
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000006 0.000012 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000041 -0.000024 0.000047
3 C -1.541070 0.054505 2.495385 -0.000388 0.000019 -0.000102
4 C -2.803172 0.154391 0.212090 -0.000030 -0.000003 0.000103
5 H -4.835579 0.274688 0.144878 -0.000052 -0.000008 0.000013
6 C -1.385816 0.098109 -1.985996 0.000005 0.000008 -0.000017
7 C 1.263154 -0.012205 -2.042891 -0.000019 0.000011 -0.000026
8 C 2.395912 -0.092536 0.353624 -0.000046 0.000012 0.000042
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000009 0.000003
10 H 3.116417 -1.778645 -5.180416 0.000003 -0.000002 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000003 0.000001 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000004 0.000003 0.000002
13 N 5.178427 -0.260706 0.606430 0.000053 -0.000008 0.000023
14 O 6.151512 0.981633 2.291117 -0.000028 -0.000012 -0.000018
15 O 6.292949 -1.665235 -0.848710 -0.000016 0.000007 -0.000001
16 N -2.858689 0.144443 -4.365695 -0.000041 0.000010 -0.000027
17 O -4.704337 1.529497 -4.425283 0.000042 -0.000027 0.000016
18 O -2.156375 -1.239890 -6.075298 -0.000006 0.000004 -0.000000
19 N -3.009518 0.070972 4.870263 0.000080 -0.000012 0.001381
20 O -1.819036 -0.016522 6.846529 0.000869 -0.000049 -0.000046
21 O -5.309016 0.170668 4.676976 -0.000467 0.000049 -0.001386
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.1267 -0.0047 0.1326 -0.1247 0.0042 -0.1246 -0.0084 0.0012
2 -0.0047 0.0270 -0.0041 0.0033 -0.0399 0.0043 0.0005 0.0057
3 0.1326 -0.0041 0.2979 -0.1241 0.0042 -0.2824 -0.0013 0.0012
4 -0.1247 0.0033 -0.1241 0.7069 -0.0206 0.0392 -0.3332 0.0093
5 0.0042 -0.0399 0.0042 -0.0206 0.1390 -0.0035 0.0093 -0.0615
6 -0.1246 0.0043 -0.2824 0.0392 -0.0035 0.7380 -0.0532 0.0041
7 -0.0084 0.0005 -0.0013 -0.3332 0.0093 -0.0532 0.7000 -0.0247
8 0.0012 0.0057 0.0012 0.0093 -0.0615 0.0041 -0.0247 0.1362
9 -0.0267 0.0013 0.0059 0.0050 0.0001 -0.1238 0.0922 -0.0123
10 -0.0046 0.0005 0.0028 -0.0290 0.0024 -0.0306 -0.1885 0.0070
11 0.0005 0.0051 0.0002 0.0017 0.0069 0.0011 0.0082 -0.0620
12 0.0011 0.0001 0.0008 -0.0739 0.0035 0.0287 -0.0685 0.0078
13 0.0008 -0.0001 0.0017 -0.0040 0.0009 0.0008 -0.0099 0.0009
14 0.0000 0.0002 -0.0001 0.0002 0.0051 0.0001 0.0007 0.0058
15 -0.0011 0.0000 0.0011 -0.0010 0.0003 -0.0054 -0.0267 0.0016
16 -0.0006 -0.0001 0.0009 -0.0504 0.0019 0.0252 0.0569 -0.0012
17 -0.0000 -0.0005 -0.0003 0.0039 -0.0019 -0.0020 -0.0049 0.0037
18 0.0007 -0.0000 0.0003 0.0291 -0.0006 -0.0170 -0.0217 -0.0002
19 -0.0019 -0.0000 0.0031 0.0624 -0.0012 -0.0169 -0.0463 0.0023
20 0.0002 0.0055 -0.0002 -0.0030 0.0058 0.0018 0.0014 -0.0028
21 0.0032 -0.0001 -0.0019 0.0258 0.0002 -0.0537 -0.0320 0.0015
22 0.0126 0.0016 -0.0106 -0.1641 -0.0007 0.1150 -0.0358 0.0025
23 -0.0001 0.0060 0.0009 0.0002 -0.0607 -0.0046 0.0027 0.0034
24 0.0143 -0.0003 -0.0171 0.0534 -0.0020 -0.2842 0.0764 -0.0058
25 0.0004 0.0002 -0.0017 -0.0043 -0.0004 -0.0036 -0.0002 -0.0001
26 0.0003 -0.0001 0.0008 0.0003 0.0058 0.0003 0.0011 -0.0004
27 0.0005 -0.0002 0.0003 -0.0003 -0.0001 -0.0011 0.0008 0.0001
28 0.0000 -0.0000 -0.0000 -0.0011 -0.0003 0.0005 0.0004 -0.0000
29 0.0005 0.0000 0.0013 0.0027 -0.0005 -0.0008 -0.0015 0.0002
30 0.0005 -0.0001 0.0009 0.0007 0.0013 -0.0009 -0.0001 0.0001
31 -0.0001 -0.0000 0.0004 0.0011 0.0008 0.0005 -0.0005 0.0000
32 -0.0004 -0.0001 -0.0008 -0.0004 0.0001 -0.0007 0.0001 -0.0000
33 0.0008 -0.0001 0.0010 0.0004 -0.0005 -0.0010 -0.0010 0.0002
34 -0.0001 -0.0000 -0.0005 -0.0024 0.0004 0.0007 0.0008 -0.0002
35 -0.0004 -0.0001 -0.0007 -0.0008 0.0000 0.0005 0.0003 -0.0000
36 0.0002 0.0001 0.0004 0.0003 -0.0005 -0.0001 0.0001 0.0001
37 0.0014 -0.0019 -0.0021 -0.0376 0.0056 0.0151 0.0066 0.0007
38 0.0010 -0.0041 -0.0018 -0.0042 -0.0006 0.0011 0.0016 0.0079
39 0.0016 -0.0000 -0.0021 0.0300 -0.0021 0.0119 0.0044 -0.0006
40 -0.0021 -0.0008 -0.0002 -0.0030 -0.0026 -0.0017 -0.0002 0.0007
41 -0.0003 0.0002 0.0007 0.0036 0.0004 -0.0024 -0.0010 -0.0006
42 -0.0006 -0.0000 0.0023 0.0052 -0.0005 -0.0060 -0.0020 0.0006
43 0.0004 0.0014 -0.0003 -0.0047 0.0013 -0.0044 -0.0023 -0.0019
44 -0.0008 -0.0006 0.0009 0.0037 0.0016 0.0021 -0.0008 -0.0001
45 -0.0004 -0.0011 0.0006 -0.0015 0.0009 0.0009 0.0002 0.0012
46 -0.0005 -0.0000 -0.0007 -0.0028 -0.0004 0.0020 -0.0004 0.0005
47 0.0002 -0.0004 0.0000 0.0002 -0.0012 0.0001 -0.0000 0.0080
48 -0.0004 0.0002 -0.0010 0.0008 0.0001 0.0012 0.0076 -0.0011
49 0.0001 0.0000 0.0001 -0.0003 0.0005 -0.0004 0.0003 -0.0009
50 -0.0000 0.0000 0.0001 -0.0003 -0.0001 0.0002 0.0004 -0.0005
51 0.0001 0.0000 0.0003 -0.0019 -0.0000 -0.0001 -0.0002 -0.0004
52 -0.0002 0.0002 -0.0007 -0.0005 0.0002 0.0002 0.0020 -0.0003
53 -0.0001 -0.0000 -0.0001 -0.0004 -0.0000 0.0001 0.0012 -0.0003
54 0.0001 -0.0001 0.0003 0.0010 -0.0004 -0.0021 -0.0008 0.0023
55 -0.0009 -0.0003 -0.0001 -0.0181 0.0002 0.0330 -0.1068 0.0010
56 0.0004 -0.0044 0.0012 -0.0001 -0.0012 -0.0012 0.0021 -0.0817
57 -0.0040 0.0001 -0.0012 0.0256 -0.0011 -0.0004 0.0019 0.0003
58 0.0028 -0.0001 0.0061 -0.0065 0.0002 0.0037 0.0196 0.0002
59 -0.0003 -0.0001 -0.0007 0.0003 0.0011 -0.0001 -0.0008 0.0199
60 0.0025 -0.0001 -0.0019 -0.0055 0.0005 -0.0001 -0.0165 0.0024
61 0.0018 0.0001 -0.0006 0.0019 -0.0001 0.0062 -0.0575 0.0028
62 -0.0003 0.0007 -0.0006 0.0008 0.0024 -0.0003 0.0027 0.0199
63 0.0007 -0.0000 -0.0001 -0.0011 0.0002 -0.0052 0.0379 -0.0014
9 10 11 12 13 14 15 16
1 -0.0267 -0.0046 0.0005 0.0011 0.0008 0.0000 -0.0011 -0.0006
2 0.0013 0.0005 0.0051 0.0001 -0.0001 0.0002 0.0000 -0.0001
3 0.0059 0.0028 0.0002 0.0008 0.0017 -0.0001 0.0011 0.0009
4 0.0050 -0.0290 0.0017 -0.0739 -0.0040 0.0002 -0.0010 -0.0504
5 0.0001 0.0024 0.0069 0.0035 0.0009 0.0051 0.0003 0.0019
6 -0.1238 -0.0306 0.0011 0.0287 0.0008 0.0001 -0.0054 0.0252
7 0.0922 -0.1885 0.0082 -0.0685 -0.0099 0.0007 -0.0267 0.0569
8 -0.0123 0.0070 -0.0620 0.0078 0.0009 0.0058 0.0016 -0.0012
9 0.6085 -0.1281 0.0107 -0.2719 -0.0024 -0.0002 0.0066 0.0302
10 -0.1281 0.7617 -0.0337 0.0106 -0.3466 0.0170 -0.0118 -0.1921
11 0.0107 -0.0337 0.1402 -0.0087 0.0172 -0.0411 -0.0003 0.0087
12 -0.2719 0.0106 -0.0087 0.6822 -0.0110 0.0008 -0.0597 0.0678
13 -0.0024 -0.3466 0.0172 -0.0110 0.3698 -0.0197 0.0117 -0.0097
14 -0.0002 0.0170 -0.0411 0.0008 -0.0197 0.0279 0.0002 -0.0004
15 0.0066 -0.0118 -0.0003 -0.0597 0.0117 0.0002 0.0552 0.0254
16 0.0302 -0.1921 0.0087 0.0678 -0.0097 -0.0004 0.0254 0.6404
17 -0.0012 0.0078 -0.0614 0.0028 0.0005 0.0061 -0.0014 -0.0406
18 -0.0632 0.1296 -0.0010 -0.2554 0.0002 -0.0015 0.0051 -0.0779
19 -0.0320 -0.0270 -0.0004 0.0702 0.0007 0.0004 0.0020 -0.2796
20 0.0023 0.0009 0.0058 -0.0030 0.0007 0.0055 -0.0000 0.0051
21 -0.0141 0.0278 -0.0022 0.0356 0.0017 0.0003 -0.0044 0.0365
22 0.0250 -0.0020 -0.0006 0.0044 0.0007 -0.0000 0.0001 -0.0259
23 0.0012 -0.0001 -0.0017 -0.0027 -0.0003 -0.0005 -0.0000 0.0021
24 0.0296 0.0010 0.0008 -0.0656 0.0001 0.0000 -0.0011 -0.0753
25 0.0004 -0.0033 0.0010 -0.0003 -0.0001 0.0001 0.0008 -0.0225
26 -0.0017 0.0004 0.0057 0.0002 -0.0007 -0.0000 0.0000 0.0019
27 -0.0012 -0.0041 0.0010 -0.0018 -0.0013 -0.0001 0.0008 0.0180
28 0.0002 -0.0006 -0.0010 -0.0001 0.0005 0.0000 0.0001 -0.0009
29 0.0023 -0.0005 -0.0003 -0.0027 -0.0014 0.0001 0.0001 0.0009
30 0.0007 0.0001 0.0009 -0.0017 -0.0006 0.0000 0.0000 0.0003
31 0.0007 -0.0004 0.0003 -0.0003 0.0004 -0.0001 0.0000 0.0006
32 -0.0005 -0.0001 -0.0000 0.0011 0.0009 -0.0001 0.0000 -0.0008
33 0.0012 -0.0001 -0.0004 -0.0025 -0.0007 0.0001 0.0001 -0.0005
34 -0.0017 -0.0001 0.0000 0.0011 0.0013 0.0000 0.0001 -0.0012
35 -0.0001 0.0007 0.0001 -0.0001 0.0008 -0.0001 -0.0000 -0.0012
36 -0.0002 0.0011 -0.0010 0.0003 -0.0001 0.0000 -0.0003 0.0010
37 0.0038 0.0014 -0.0001 -0.0015 -0.0006 -0.0001 0.0000 0.0035
38 -0.0005 -0.0004 -0.0012 -0.0002 0.0000 -0.0004 -0.0001 -0.0019
39 -0.0064 -0.0001 0.0005 -0.0031 -0.0002 0.0001 -0.0001 -0.0034
40 -0.0001 -0.0011 -0.0000 -0.0017 0.0003 -0.0000 -0.0000 -0.0019
41 -0.0000 0.0000 -0.0001 0.0004 -0.0001 0.0000 0.0000 0.0006
42 0.0015 0.0001 -0.0005 0.0009 0.0001 -0.0000 0.0001 0.0003
43 0.0006 -0.0011 0.0003 0.0020 0.0004 -0.0000 -0.0000 0.0002
44 -0.0009 0.0002 -0.0001 0.0002 0.0001 -0.0000 0.0001 0.0013
45 0.0013 0.0003 -0.0003 0.0002 0.0000 -0.0002 0.0001 0.0008
46 0.0080 0.0201 -0.0022 0.0018 -0.0019 0.0006 0.0029 -0.1116
47 -0.0021 0.0001 -0.0006 0.0061 0.0013 -0.0042 -0.0021 -0.0096
48 0.0008 -0.0140 -0.0028 -0.0451 -0.0010 0.0016 0.0009 -0.0005
49 -0.0024 -0.0037 0.0017 0.0055 0.0012 0.0004 -0.0022 -0.0343
50 0.0010 0.0009 0.0003 -0.0045 -0.0005 0.0001 0.0008 0.0270
51 0.0014 -0.0013 0.0025 -0.0050 -0.0021 0.0009 -0.0008 -0.0367
52 -0.0014 -0.0041 -0.0006 0.0013 0.0000 0.0003 -0.0005 0.0224
53 0.0005 -0.0029 0.0020 -0.0021 -0.0005 -0.0006 0.0011 0.0052
54 -0.0020 -0.0054 -0.0002 -0.0015 -0.0004 -0.0018 0.0007 0.0038
55 0.0019 0.0192 -0.0009 0.0065 -0.0027 0.0000 -0.0031 0.0024
56 -0.0000 -0.0028 -0.0011 -0.0002 0.0024 -0.0045 -0.0002 0.0001
57 -0.1087 0.0143 -0.0000 -0.0380 0.0005 0.0000 0.0006 -0.0079
58 -0.0018 -0.0032 0.0001 -0.0030 0.0015 -0.0001 0.0014 0.0014
59 0.0028 0.0008 0.0025 0.0006 -0.0011 0.0007 0.0001 -0.0001
60 -0.0686 0.0078 -0.0002 -0.0019 0.0002 -0.0001 0.0014 0.0003
61 0.0216 -0.0022 0.0001 -0.0089 0.0007 -0.0001 0.0027 -0.0012
62 -0.0016 0.0009 0.0010 0.0004 -0.0017 -0.0001 -0.0000 -0.0000
63 0.0071 0.0021 0.0001 -0.0071 0.0036 -0.0002 -0.0014 0.0007
17 18 19 20 21 22 23 24
1 -0.0000 0.0007 -0.0019 0.0002 0.0032 0.0126 -0.0001 0.0143
2 -0.0005 -0.0000 -0.0000 0.0055 -0.0001 0.0016 0.0060 -0.0003
3 -0.0003 0.0003 0.0031 -0.0002 -0.0019 -0.0106 0.0009 -0.0171
4 0.0039 0.0291 0.0624 -0.0030 0.0258 -0.1641 0.0002 0.0534
5 -0.0019 -0.0006 -0.0012 0.0058 0.0002 -0.0007 -0.0607 -0.0020
6 -0.0020 -0.0170 -0.0169 0.0018 -0.0537 0.1150 -0.0046 -0.2842
7 -0.0049 -0.0217 -0.0463 0.0014 -0.0320 -0.0358 0.0027 0.0764
8 0.0037 -0.0002 0.0023 -0.0028 0.0015 0.0025 0.0034 -0.0058
9 -0.0012 -0.0632 -0.0320 0.0023 -0.0141 0.0250 0.0012 0.0296
10 0.0078 0.1296 -0.0270 0.0009 0.0278 -0.0020 -0.0001 0.0010
11 -0.0614 -0.0010 -0.0004 0.0058 -0.0022 -0.0006 -0.0017 0.0008
12 0.0028 -0.2554 0.0702 -0.0030 0.0356 0.0044 -0.0027 -0.0656
13 0.0005 0.0002 0.0007 0.0007 0.0017 0.0007 -0.0003 0.0001
14 0.0061 -0.0015 0.0004 0.0055 0.0003 -0.0000 -0.0005 0.0000
15 -0.0014 0.0051 0.0020 -0.0000 -0.0044 0.0001 -0.0000 -0.0011
16 -0.0406 -0.0779 -0.2796 0.0051 0.0365 -0.0259 0.0021 -0.0753
17 0.1583 0.0114 0.0076 -0.0645 -0.0057 -0.0000 0.0037 0.0040
18 0.0114 0.5891 -0.0152 -0.0012 -0.1238 -0.0305 0.0030 0.0271
19 0.0076 -0.0152 0.6132 -0.0136 -0.0057 -0.1453 0.0082 -0.0300
20 -0.0645 -0.0012 -0.0136 0.1803 -0.0131 0.0080 -0.0648 0.0058
21 -0.0057 -0.1238 -0.0057 -0.0131 0.6185 -0.0822 0.0045 -0.2574
22 -0.0000 -0.0305 -0.1453 0.0080 -0.0822 0.5361 -0.0192 -0.0246
23 0.0037 0.0030 0.0082 -0.0648 0.0045 -0.0192 0.1566 0.0184
24 0.0040 0.0271 -0.0300 0.0058 -0.2574 -0.0246 0.0184 0.6954
25 0.0018 0.0284 -0.1180 -0.0012 0.0449 0.0190 -0.0032 -0.0011
26 0.0067 -0.0004 -0.0089 -0.0721 0.0158 -0.0018 0.0071 0.0003
27 0.0019 0.0056 0.0445 0.0033 -0.1620 0.0082 0.0007 -0.0344
28 -0.0013 0.0011 -0.0052 0.0161 0.0065 -0.0003 0.0003 -0.0006
29 -0.0000 -0.0011 0.0025 0.0049 -0.0035 0.0006 -0.0001 -0.0012
30 0.0004 -0.0008 0.0059 -0.0255 -0.0131 0.0009 0.0014 -0.0015
31 -0.0010 -0.0007 0.0115 -0.0115 0.0130 -0.0022 0.0008 0.0021
32 0.0004 0.0004 0.0005 -0.0014 -0.0028 0.0002 0.0004 0.0014
33 -0.0010 -0.0006 -0.0133 0.0131 -0.0247 0.0036 0.0008 -0.0035
34 -0.0011 0.0030 -0.0180 -0.0054 0.0010 -0.0007 0.0015 0.0004
35 0.0005 0.0005 0.0023 -0.0017 -0.0021 0.0001 0.0002 0.0008
36 -0.0002 -0.0047 0.0284 0.0138 0.0044 -0.0001 0.0003 0.0008
37 0.0011 -0.0018 -0.0167 -0.0021 -0.0196 -0.1149 -0.0010 0.0022
38 0.0072 0.0006 0.0020 -0.0013 0.0031 0.0024 -0.0746 0.0121
39 -0.0010 -0.0057 -0.0321 0.0009 0.0085 -0.0028 0.0085 -0.1086
40 0.0012 -0.0013 -0.0064 -0.0013 0.0052 -0.0306 -0.0241 -0.0432
41 -0.0008 -0.0011 -0.0020 0.0016 0.0013 -0.0163 0.0103 -0.0165
42 0.0011 0.0000 -0.0002 0.0001 0.0015 -0.0285 -0.0168 -0.0044
43 -0.0006 -0.0004 -0.0010 0.0016 0.0030 -0.0332 0.0329 0.0333
44 -0.0005 -0.0002 -0.0028 0.0003 -0.0025 0.0216 0.0034 -0.0184
45 0.0013 0.0006 0.0016 -0.0006 -0.0069 0.0219 -0.0154 0.0086
46 -0.0042 -0.0053 -0.0171 0.0027 -0.0317 -0.0058 0.0013 0.0016
47 -0.0738 0.0055 -0.0019 -0.0013 0.0013 0.0012 0.0071 0.0020
48 0.0065 -0.1131 -0.0185 0.0032 0.0094 0.0027 -0.0015 0.0041
49 0.0301 -0.0223 0.0018 0.0007 -0.0040 -0.0010 -0.0015 -0.0005
50 0.0054 0.0091 -0.0004 0.0014 0.0030 0.0008 -0.0007 -0.0010
51 0.0170 0.0043 0.0016 0.0014 -0.0066 -0.0018 -0.0005 -0.0011
52 -0.0020 -0.0054 -0.0004 -0.0002 0.0024 0.0010 -0.0010 0.0023
53 0.0059 -0.0248 0.0035 0.0000 0.0013 -0.0005 -0.0004 -0.0014
54 -0.0343 -0.0493 0.0043 -0.0018 -0.0037 -0.0009 0.0012 -0.0001
55 0.0005 -0.0094 -0.0048 -0.0001 -0.0004 -0.0059 0.0004 -0.0038
56 0.0076 0.0013 -0.0003 -0.0017 -0.0010 0.0012 0.0077 -0.0001
57 0.0006 0.0005 -0.0002 0.0003 -0.0045 -0.0052 0.0001 0.0089
58 -0.0003 0.0019 -0.0008 0.0001 0.0009 0.0030 -0.0001 -0.0027
59 -0.0010 -0.0005 0.0004 0.0001 0.0003 -0.0002 -0.0004 0.0006
60 0.0002 -0.0028 -0.0016 -0.0001 -0.0003 0.0013 0.0001 -0.0023
61 -0.0001 0.0029 0.0002 0.0001 -0.0012 -0.0014 -0.0002 0.0011
62 -0.0004 -0.0005 0.0002 0.0001 0.0007 -0.0005 -0.0010 0.0001
63 0.0000 0.0020 0.0015 -0.0002 0.0006 0.0023 -0.0000 -0.0012
25 26 27 28 29 30 31 32
1 0.0004 0.0003 0.0005 0.0000 0.0005 0.0005 -0.0001 -0.0004
2 0.0002 -0.0001 -0.0002 -0.0000 0.0000 -0.0001 -0.0000 -0.0001
3 -0.0017 0.0008 0.0003 -0.0000 0.0013 0.0009 0.0004 -0.0008
4 -0.0043 0.0003 -0.0003 -0.0011 0.0027 0.0007 0.0011 -0.0004
5 -0.0004 0.0058 -0.0001 -0.0003 -0.0005 0.0013 0.0008 0.0001
6 -0.0036 0.0003 -0.0011 0.0005 -0.0008 -0.0009 0.0005 -0.0007
7 -0.0002 0.0011 0.0008 0.0004 -0.0015 -0.0001 -0.0005 0.0001
8 -0.0001 -0.0004 0.0001 -0.0000 0.0002 0.0001 0.0000 -0.0000
9 0.0004 -0.0017 -0.0012 0.0002 0.0023 0.0007 0.0007 -0.0005
10 -0.0033 0.0004 -0.0041 -0.0006 -0.0005 0.0001 -0.0004 -0.0001
11 0.0010 0.0057 0.0010 -0.0010 -0.0003 0.0009 0.0003 -0.0000
12 -0.0003 0.0002 -0.0018 -0.0001 -0.0027 -0.0017 -0.0003 0.0011
13 -0.0001 -0.0007 -0.0013 0.0005 -0.0014 -0.0006 0.0004 0.0009
14 0.0001 -0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 -0.0001
15 0.0008 0.0000 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000
16 -0.0225 0.0019 0.0180 -0.0009 0.0009 0.0003 0.0006 -0.0008
17 0.0018 0.0067 0.0019 -0.0013 -0.0000 0.0004 -0.0010 0.0004
18 0.0284 -0.0004 0.0056 0.0011 -0.0011 -0.0008 -0.0007 0.0004
19 -0.1180 -0.0089 0.0445 -0.0052 0.0025 0.0059 0.0115 0.0005
20 -0.0012 -0.0721 0.0033 0.0161 0.0049 -0.0255 -0.0115 -0.0014
21 0.0449 0.0158 -0.1620 0.0065 -0.0035 -0.0131 0.0130 -0.0028
22 0.0190 -0.0018 0.0082 -0.0003 0.0006 0.0009 -0.0022 0.0002
23 -0.0032 0.0071 0.0007 0.0003 -0.0001 0.0014 0.0008 0.0004
24 -0.0011 0.0003 -0.0344 -0.0006 -0.0012 -0.0015 0.0021 0.0014
25 0.5643 0.0022 0.0582 -0.0491 0.0398 0.0169 -0.1199 0.0678
26 0.0022 0.5461 -0.0081 0.0421 -0.2720 -0.0868 0.0714 -0.1153
27 0.0582 -0.0081 0.5047 0.0170 -0.0831 -0.0747 -0.0959 0.0992
28 -0.0491 0.0421 0.0170 0.0535 -0.0456 -0.0209 -0.0035 0.0153
29 0.0398 -0.2720 -0.0831 -0.0456 0.2965 0.0944 0.0019 -0.0156
30 0.0169 -0.0868 -0.0747 -0.0209 0.0944 0.0844 -0.0043 0.0209
31 -0.1199 0.0714 -0.0959 -0.0035 0.0019 -0.0043 0.1314 -0.0772
32 0.0678 -0.1153 0.0992 0.0153 -0.0156 0.0209 -0.0772 0.1212
33 -0.0945 0.0982 -0.1778 0.0054 -0.0039 0.0091 0.1020 -0.1065
34 -0.2588 -0.1077 -0.0397 0.0053 0.0011 -0.0002 -0.0122 -0.0055
35 -0.1068 -0.0972 -0.0160 -0.0266 -0.0134 -0.0049 0.0149 0.0085
36 -0.0414 -0.0195 -0.0573 -0.0109 -0.0034 -0.0018 -0.0176 -0.0118
37 -0.0024 0.0025 0.0018 0.0006 0.0002 0.0017 -0.0016 -0.0001
38 0.0017 -0.0071 0.0002 -0.0005 -0.0001 -0.0025 0.0013 0.0002
39 0.0009 -0.0014 0.0009 -0.0009 0.0001 -0.0017 0.0013 0.0000
40 0.0003 -0.0008 -0.0002 0.0001 0.0002 -0.0003 0.0002 -0.0001
41 0.0001 0.0016 -0.0004 0.0004 0.0002 0.0008 -0.0008 -0.0001
42 -0.0002 -0.0002 -0.0004 0.0005 0.0002 0.0006 -0.0004 0.0001
43 -0.0016 -0.0000 -0.0023 -0.0004 0.0001 -0.0006 0.0005 0.0004
44 0.0002 -0.0007 0.0014 -0.0002 0.0002 0.0009 0.0001 0.0004
45 -0.0040 0.0039 -0.0046 0.0006 0.0009 0.0011 -0.0023 -0.0000
46 0.0012 -0.0005 -0.0012 -0.0007 -0.0000 -0.0001 -0.0030 -0.0013
47 -0.0015 -0.0068 -0.0016 0.0024 -0.0003 -0.0007 -0.0006 0.0028
48 -0.0002 -0.0031 -0.0031 0.0026 -0.0004 -0.0002 0.0037 0.0031
49 -0.0003 0.0007 0.0002 0.0005 -0.0003 0.0003 0.0001 0.0006
50 0.0004 0.0016 -0.0002 -0.0009 0.0003 -0.0001 0.0003 -0.0014
51 0.0002 0.0006 0.0003 -0.0006 0.0000 0.0001 -0.0005 -0.0004
52 -0.0061 -0.0036 -0.0022 0.0008 -0.0018 -0.0002 -0.0025 0.0014
53 -0.0009 -0.0005 0.0005 -0.0007 0.0003 0.0006 -0.0016 -0.0007
54 0.0002 0.0017 0.0006 -0.0012 0.0005 -0.0001 -0.0012 -0.0024
55 0.0002 -0.0008 -0.0008 0.0002 0.0005 -0.0000 0.0003 0.0001
56 -0.0003 -0.0005 0.0003 0.0003 -0.0011 -0.0005 -0.0003 0.0003
57 -0.0008 0.0013 0.0011 -0.0000 -0.0008 0.0002 -0.0005 -0.0002
58 0.0001 -0.0000 0.0003 -0.0001 0.0005 0.0002 0.0001 -0.0002
59 0.0003 -0.0002 -0.0004 -0.0001 0.0006 0.0002 0.0001 -0.0001
60 0.0005 -0.0006 -0.0005 0.0000 0.0003 -0.0001 0.0001 0.0000
61 -0.0001 0.0005 0.0008 -0.0000 -0.0002 0.0000 -0.0002 -0.0001
62 0.0002 -0.0002 -0.0003 -0.0001 0.0008 0.0002 0.0002 -0.0002
63 0.0002 -0.0001 0.0001 0.0000 0.0001 -0.0000 0.0001 -0.0000
33 34 35 36 37 38 39 40
1 0.0008 -0.0001 -0.0004 0.0002 0.0014 0.0010 0.0016 -0.0021
2 -0.0001 -0.0000 -0.0001 0.0001 -0.0019 -0.0041 -0.0000 -0.0008
3 0.0010 -0.0005 -0.0007 0.0004 -0.0021 -0.0018 -0.0021 -0.0002
4 0.0004 -0.0024 -0.0008 0.0003 -0.0376 -0.0042 0.0300 -0.0030
5 -0.0005 0.0004 0.0000 -0.0005 0.0056 -0.0006 -0.0021 -0.0026
6 -0.0010 0.0007 0.0005 -0.0001 0.0151 0.0011 0.0119 -0.0017
7 -0.0010 0.0008 0.0003 0.0001 0.0066 0.0016 0.0044 -0.0002
8 0.0002 -0.0002 -0.0000 0.0001 0.0007 0.0079 -0.0006 0.0007
9 0.0012 -0.0017 -0.0001 -0.0002 0.0038 -0.0005 -0.0064 -0.0001
10 -0.0001 -0.0001 0.0007 0.0011 0.0014 -0.0004 -0.0001 -0.0011
11 -0.0004 0.0000 0.0001 -0.0010 -0.0001 -0.0012 0.0005 -0.0000
12 -0.0025 0.0011 -0.0001 0.0003 -0.0015 -0.0002 -0.0031 -0.0017
13 -0.0007 0.0013 0.0008 -0.0001 -0.0006 0.0000 -0.0002 0.0003
14 0.0001 0.0000 -0.0001 0.0000 -0.0001 -0.0004 0.0001 -0.0000
15 0.0001 0.0001 -0.0000 -0.0003 0.0000 -0.0001 -0.0001 -0.0000
16 -0.0005 -0.0012 -0.0012 0.0010 0.0035 -0.0019 -0.0034 -0.0019
17 -0.0010 -0.0011 0.0005 -0.0002 0.0011 0.0072 -0.0010 0.0012
18 -0.0006 0.0030 0.0005 -0.0047 -0.0018 0.0006 -0.0057 -0.0013
19 -0.0133 -0.0180 0.0023 0.0284 -0.0167 0.0020 -0.0321 -0.0064
20 0.0131 -0.0054 -0.0017 0.0138 -0.0021 -0.0013 0.0009 -0.0013
21 -0.0247 0.0010 -0.0021 0.0044 -0.0196 0.0031 0.0085 0.0052
22 0.0036 -0.0007 0.0001 -0.0001 -0.1149 0.0024 -0.0028 -0.0306
23 0.0008 0.0015 0.0002 0.0003 -0.0010 -0.0746 0.0085 -0.0241
24 -0.0035 0.0004 0.0008 0.0008 0.0022 0.0121 -0.1086 -0.0432
25 -0.0945 -0.2588 -0.1068 -0.0414 -0.0024 0.0017 0.0009 0.0003
26 0.0982 -0.1077 -0.0972 -0.0195 0.0025 -0.0071 -0.0014 -0.0008
27 -0.1778 -0.0397 -0.0160 -0.0573 0.0018 0.0002 0.0009 -0.0002
28 0.0054 0.0053 -0.0266 -0.0109 0.0006 -0.0005 -0.0009 0.0001
29 -0.0039 0.0011 -0.0134 -0.0034 0.0002 -0.0001 0.0001 0.0002
30 0.0091 -0.0002 -0.0049 -0.0018 0.0017 -0.0025 -0.0017 -0.0003
31 0.1020 -0.0122 0.0149 -0.0176 -0.0016 0.0013 0.0013 0.0002
32 -0.1065 -0.0055 0.0085 -0.0118 -0.0001 0.0002 0.0000 -0.0001
33 0.1978 -0.0027 0.0004 -0.0020 0.0005 0.0003 0.0003 -0.0000
34 -0.0027 0.2840 0.1162 0.0419 0.0012 0.0008 -0.0013 -0.0002
35 0.0004 0.1162 0.1014 0.0209 -0.0021 0.0028 0.0029 0.0000
36 -0.0020 0.0419 0.0209 0.0651 0.0015 0.0005 -0.0040 -0.0003
37 0.0005 0.0012 -0.0021 0.0015 0.6318 -0.0456 0.0142 -0.2236
38 0.0003 0.0008 0.0028 0.0005 -0.0456 0.4957 0.3176 -0.0943
39 0.0003 -0.0013 0.0029 -0.0040 0.0142 0.3176 0.6632 -0.1411
40 -0.0000 -0.0002 0.0000 -0.0003 -0.2236 -0.0943 -0.1411 0.2183
41 -0.0000 -0.0006 -0.0013 -0.0002 -0.0922 -0.1957 -0.1644 0.1138
42 0.0001 0.0001 -0.0008 0.0002 -0.1377 -0.1670 -0.3083 0.1686
43 -0.0003 -0.0003 0.0019 -0.0017 -0.2474 0.1343 0.1281 0.0501
44 0.0001 0.0011 -0.0009 0.0014 0.1338 -0.2314 -0.1629 0.0083
45 0.0002 -0.0018 -0.0016 -0.0005 0.1213 -0.1638 -0.2471 0.0159
46 0.0007 0.0006 -0.0001 0.0001 -0.0001 -0.0015 -0.0038 0.0005
47 -0.0004 -0.0008 0.0004 -0.0010 -0.0008 0.0037 0.0031 -0.0001
48 0.0001 -0.0006 0.0002 -0.0020 -0.0039 0.0020 0.0033 0.0017
49 0.0000 -0.0001 -0.0001 -0.0002 0.0007 0.0015 0.0019 -0.0013
50 0.0004 0.0003 -0.0001 0.0007 0.0000 -0.0012 -0.0008 0.0005
51 0.0000 0.0001 0.0000 0.0005 0.0017 -0.0003 -0.0003 -0.0011
52 -0.0019 -0.0002 0.0003 -0.0016 -0.0001 0.0033 0.0045 -0.0012
53 -0.0003 -0.0000 0.0004 0.0001 0.0004 -0.0013 -0.0016 0.0001
54 0.0009 0.0002 -0.0005 0.0015 0.0019 -0.0026 -0.0034 -0.0003
55 0.0002 -0.0002 0.0001 -0.0002 -0.0011 0.0020 0.0041 -0.0000
56 -0.0005 0.0007 0.0003 0.0001 -0.0009 0.0071 0.0077 -0.0016
57 -0.0002 0.0004 -0.0002 0.0004 0.0041 0.0013 0.0041 -0.0025
58 0.0005 -0.0003 -0.0001 -0.0001 -0.0001 -0.0038 -0.0053 0.0017
59 0.0002 -0.0003 -0.0001 0.0000 0.0006 -0.0040 -0.0054 0.0013
60 0.0001 -0.0000 0.0001 -0.0002 -0.0019 -0.0021 -0.0034 0.0020
61 0.0001 0.0001 -0.0001 -0.0000 0.0010 -0.0018 -0.0013 0.0002
62 0.0004 -0.0004 -0.0002 -0.0000 0.0004 -0.0029 -0.0030 0.0005
63 0.0001 -0.0000 -0.0000 -0.0001 -0.0017 0.0002 -0.0008 0.0007
41 42 43 44 45 46 47 48
1 -0.0003 -0.0006 0.0004 -0.0008 -0.0004 -0.0005 0.0002 -0.0004
2 0.0002 -0.0000 0.0014 -0.0006 -0.0011 -0.0000 -0.0004 0.0002
3 0.0007 0.0023 -0.0003 0.0009 0.0006 -0.0007 0.0000 -0.0010
4 0.0036 0.0052 -0.0047 0.0037 -0.0015 -0.0028 0.0002 0.0008
5 0.0004 -0.0005 0.0013 0.0016 0.0009 -0.0004 -0.0012 0.0001
6 -0.0024 -0.0060 -0.0044 0.0021 0.0009 0.0020 0.0001 0.0012
7 -0.0010 -0.0020 -0.0023 -0.0008 0.0002 -0.0004 -0.0000 0.0076
8 -0.0006 0.0006 -0.0019 -0.0001 0.0012 0.0005 0.0080 -0.0011
9 -0.0000 0.0015 0.0006 -0.0009 0.0013 0.0080 -0.0021 0.0008
10 0.0000 0.0001 -0.0011 0.0002 0.0003 0.0201 0.0001 -0.0140
11 -0.0001 -0.0005 0.0003 -0.0001 -0.0003 -0.0022 -0.0006 -0.0028
12 0.0004 0.0009 0.0020 0.0002 0.0002 0.0018 0.0061 -0.0451
13 -0.0001 0.0001 0.0004 0.0001 0.0000 -0.0019 0.0013 -0.0010
14 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0006 -0.0042 0.0016
15 0.0000 0.0001 -0.0000 0.0001 0.0001 0.0029 -0.0021 0.0009
16 0.0006 0.0003 0.0002 0.0013 0.0008 -0.1116 -0.0096 -0.0005
17 -0.0008 0.0011 -0.0006 -0.0005 0.0013 -0.0042 -0.0738 0.0065
18 -0.0011 0.0000 -0.0004 -0.0002 0.0006 -0.0053 0.0055 -0.1131
19 -0.0020 -0.0002 -0.0010 -0.0028 0.0016 -0.0171 -0.0019 -0.0185
20 0.0016 0.0001 0.0016 0.0003 -0.0006 0.0027 -0.0013 0.0032
21 0.0013 0.0015 0.0030 -0.0025 -0.0069 -0.0317 0.0013 0.0094
22 -0.0163 -0.0285 -0.0332 0.0216 0.0219 -0.0058 0.0012 0.0027
23 0.0103 -0.0168 0.0329 0.0034 -0.0154 0.0013 0.0071 -0.0015
24 -0.0165 -0.0044 0.0333 -0.0184 0.0086 0.0016 0.0020 0.0041
25 0.0001 -0.0002 -0.0016 0.0002 -0.0040 0.0012 -0.0015 -0.0002
26 0.0016 -0.0002 -0.0000 -0.0007 0.0039 -0.0005 -0.0068 -0.0031
27 -0.0004 -0.0004 -0.0023 0.0014 -0.0046 -0.0012 -0.0016 -0.0031
28 0.0004 0.0005 -0.0004 -0.0002 0.0006 -0.0007 0.0024 0.0026
29 0.0002 0.0002 0.0001 0.0002 0.0009 -0.0000 -0.0003 -0.0004
30 0.0008 0.0006 -0.0006 0.0009 0.0011 -0.0001 -0.0007 -0.0002
31 -0.0008 -0.0004 0.0005 0.0001 -0.0023 -0.0030 -0.0006 0.0037
32 -0.0001 0.0001 0.0004 0.0004 -0.0000 -0.0013 0.0028 0.0031
33 -0.0000 0.0001 -0.0003 0.0001 0.0002 0.0007 -0.0004 0.0001
34 -0.0006 0.0001 -0.0003 0.0011 -0.0018 0.0006 -0.0008 -0.0006
35 -0.0013 -0.0008 0.0019 -0.0009 -0.0016 -0.0001 0.0004 0.0002
36 -0.0002 0.0002 -0.0017 0.0014 -0.0005 0.0001 -0.0010 -0.0020
37 -0.0922 -0.1377 -0.2474 0.1338 0.1213 -0.0001 -0.0008 -0.0039
38 -0.1957 -0.1670 0.1343 -0.2314 -0.1638 -0.0015 0.0037 0.0020
39 -0.1644 -0.3083 0.1281 -0.1629 -0.2471 -0.0038 0.0031 0.0033
40 0.1138 0.1686 0.0501 0.0083 0.0159 0.0005 -0.0001 0.0017
41 0.2204 0.2552 -0.0043 -0.0359 -0.0740 0.0004 -0.0012 -0.0005
42 0.2552 0.3698 -0.0032 -0.0712 -0.0577 0.0009 -0.0012 -0.0007
43 -0.0043 -0.0032 0.2415 -0.1669 -0.1529 -0.0005 0.0013 0.0022
44 -0.0359 -0.0712 -0.1669 0.2646 0.2490 0.0009 -0.0015 -0.0010
45 -0.0740 -0.0577 -0.1529 0.2490 0.3039 0.0016 -0.0020 -0.0019
46 0.0004 0.0009 -0.0005 0.0009 0.0016 0.6312 -0.2749 -0.0024
47 -0.0012 -0.0012 0.0013 -0.0015 -0.0020 -0.2749 0.5190 0.1766
48 -0.0005 -0.0007 0.0022 -0.0010 -0.0019 -0.0024 0.1766 0.6429
49 -0.0008 -0.0013 0.0005 -0.0008 -0.0011 -0.3729 0.2063 -0.0381
50 0.0006 0.0006 -0.0004 0.0005 0.0007 0.2033 -0.2255 0.0086
51 -0.0001 -0.0003 -0.0004 0.0000 0.0002 -0.0427 0.0098 -0.1285
52 -0.0012 -0.0019 0.0015 -0.0018 -0.0024 -0.1392 0.0766 0.0560
53 0.0004 0.0006 -0.0007 0.0008 0.0010 0.0764 -0.2261 -0.1917
54 0.0008 0.0010 -0.0020 0.0015 0.0022 0.0681 -0.1926 -0.3628
55 -0.0008 -0.0019 0.0005 -0.0007 -0.0009 0.0062 -0.0025 0.0003
56 -0.0019 -0.0029 0.0029 -0.0036 -0.0037 -0.0082 0.0088 0.0047
57 -0.0008 -0.0023 -0.0018 -0.0004 -0.0009 0.0004 -0.0010 -0.0034
58 0.0018 0.0032 -0.0014 0.0017 0.0017 -0.0025 0.0015 0.0002
59 0.0014 0.0023 -0.0021 0.0023 0.0025 0.0033 -0.0036 -0.0019
60 0.0013 0.0025 0.0003 0.0007 0.0008 -0.0002 0.0019 0.0020
61 0.0007 0.0012 -0.0015 0.0011 0.0008 -0.0037 0.0023 0.0002
62 0.0006 0.0010 -0.0013 0.0016 0.0016 0.0058 -0.0054 -0.0034
63 0.0000 0.0004 0.0010 -0.0002 -0.0001 0.0005 0.0000 0.0010
49 50 51 52 53 54 55 56
1 0.0001 -0.0000 0.0001 -0.0002 -0.0001 0.0001 -0.0009 0.0004
2 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0001 -0.0003 -0.0044
3 0.0001 0.0001 0.0003 -0.0007 -0.0001 0.0003 -0.0001 0.0012
4 -0.0003 -0.0003 -0.0019 -0.0005 -0.0004 0.0010 -0.0181 -0.0001
5 0.0005 -0.0001 -0.0000 0.0002 -0.0000 -0.0004 0.0002 -0.0012
6 -0.0004 0.0002 -0.0001 0.0002 0.0001 -0.0021 0.0330 -0.0012
7 0.0003 0.0004 -0.0002 0.0020 0.0012 -0.0008 -0.1068 0.0021
8 -0.0009 -0.0005 -0.0004 -0.0003 -0.0003 0.0023 0.0010 -0.0817
9 -0.0024 0.0010 0.0014 -0.0014 0.0005 -0.0020 0.0019 -0.0000
10 -0.0037 0.0009 -0.0013 -0.0041 -0.0029 -0.0054 0.0192 -0.0028
11 0.0017 0.0003 0.0025 -0.0006 0.0020 -0.0002 -0.0009 -0.0011
12 0.0055 -0.0045 -0.0050 0.0013 -0.0021 -0.0015 0.0065 -0.0002
13 0.0012 -0.0005 -0.0021 0.0000 -0.0005 -0.0004 -0.0027 0.0024
14 0.0004 0.0001 0.0009 0.0003 -0.0006 -0.0018 0.0000 -0.0045
15 -0.0022 0.0008 -0.0008 -0.0005 0.0011 0.0007 -0.0031 -0.0002
16 -0.0343 0.0270 -0.0367 0.0224 0.0052 0.0038 0.0024 0.0001
17 0.0301 0.0054 0.0170 -0.0020 0.0059 -0.0343 0.0005 0.0076
18 -0.0223 0.0091 0.0043 -0.0054 -0.0248 -0.0493 -0.0094 0.0013
19 0.0018 -0.0004 0.0016 -0.0004 0.0035 0.0043 -0.0048 -0.0003
20 0.0007 0.0014 0.0014 -0.0002 0.0000 -0.0018 -0.0001 -0.0017
21 -0.0040 0.0030 -0.0066 0.0024 0.0013 -0.0037 -0.0004 -0.0010
22 -0.0010 0.0008 -0.0018 0.0010 -0.0005 -0.0009 -0.0059 0.0012
23 -0.0015 -0.0007 -0.0005 -0.0010 -0.0004 0.0012 0.0004 0.0077
24 -0.0005 -0.0010 -0.0011 0.0023 -0.0014 -0.0001 -0.0038 -0.0001
25 -0.0003 0.0004 0.0002 -0.0061 -0.0009 0.0002 0.0002 -0.0003
26 0.0007 0.0016 0.0006 -0.0036 -0.0005 0.0017 -0.0008 -0.0005
27 0.0002 -0.0002 0.0003 -0.0022 0.0005 0.0006 -0.0008 0.0003
28 0.0005 -0.0009 -0.0006 0.0008 -0.0007 -0.0012 0.0002 0.0003
29 -0.0003 0.0003 0.0000 -0.0018 0.0003 0.0005 0.0005 -0.0011
30 0.0003 -0.0001 0.0001 -0.0002 0.0006 -0.0001 -0.0000 -0.0005
31 0.0001 0.0003 -0.0005 -0.0025 -0.0016 -0.0012 0.0003 -0.0003
32 0.0006 -0.0014 -0.0004 0.0014 -0.0007 -0.0024 0.0001 0.0003
33 0.0000 0.0004 0.0000 -0.0019 -0.0003 0.0009 0.0002 -0.0005
34 -0.0001 0.0003 0.0001 -0.0002 -0.0000 0.0002 -0.0002 0.0007
35 -0.0001 -0.0001 0.0000 0.0003 0.0004 -0.0005 0.0001 0.0003
36 -0.0002 0.0007 0.0005 -0.0016 0.0001 0.0015 -0.0002 0.0001
37 0.0007 0.0000 0.0017 -0.0001 0.0004 0.0019 -0.0011 -0.0009
38 0.0015 -0.0012 -0.0003 0.0033 -0.0013 -0.0026 0.0020 0.0071
39 0.0019 -0.0008 -0.0003 0.0045 -0.0016 -0.0034 0.0041 0.0077
40 -0.0013 0.0005 -0.0011 -0.0012 0.0001 -0.0003 -0.0000 -0.0016
41 -0.0008 0.0006 -0.0001 -0.0012 0.0004 0.0008 -0.0008 -0.0019
42 -0.0013 0.0006 -0.0003 -0.0019 0.0006 0.0010 -0.0019 -0.0029
43 0.0005 -0.0004 -0.0004 0.0015 -0.0007 -0.0020 0.0005 0.0029
44 -0.0008 0.0005 0.0000 -0.0018 0.0008 0.0015 -0.0007 -0.0036
45 -0.0011 0.0007 0.0002 -0.0024 0.0010 0.0022 -0.0009 -0.0037
46 -0.3729 0.2033 -0.0427 -0.1392 0.0764 0.0681 0.0062 -0.0082
47 0.2063 -0.2255 0.0098 0.0766 -0.2261 -0.1926 -0.0025 0.0088
48 -0.0381 0.0086 -0.1285 0.0560 -0.1917 -0.3628 0.0003 0.0047
49 0.4310 -0.2959 0.0287 -0.0242 0.0576 0.0369 -0.0035 0.0053
50 -0.2959 0.2613 0.0154 0.0674 -0.0419 -0.0342 0.0013 -0.0034
51 0.0287 0.0154 0.1151 0.0577 -0.0461 0.0199 -0.0006 0.0005
52 -0.0242 0.0674 0.0577 0.1511 -0.1366 -0.1046 -0.0016 0.0020
53 0.0576 -0.0419 -0.0461 -0.1366 0.2620 0.2627 0.0009 -0.0037
54 0.0369 -0.0342 0.0199 -0.1046 0.2627 0.3983 -0.0005 -0.0042
55 -0.0035 0.0013 -0.0006 -0.0016 0.0009 -0.0005 0.8433 -0.0369
56 0.0053 -0.0034 0.0005 0.0020 -0.0037 -0.0042 -0.0369 0.2366
57 -0.0001 0.0004 0.0012 0.0003 0.0003 0.0013 0.1345 -0.0202
58 0.0025 -0.0013 0.0003 0.0003 -0.0000 0.0006 -0.2294 0.0093
59 -0.0023 0.0015 -0.0002 -0.0007 0.0014 0.0017 0.0175 -0.0796
60 0.0010 -0.0008 -0.0006 -0.0001 -0.0011 -0.0021 -0.1571 0.0134
61 0.0028 -0.0013 0.0004 0.0009 -0.0008 -0.0003 -0.5148 0.0183
62 -0.0039 0.0024 -0.0003 -0.0013 0.0026 0.0034 0.0287 -0.0798
63 -0.0004 0.0002 -0.0006 -0.0002 -0.0001 -0.0004 -0.0026 0.0010
57 58 59 60 61 62 63
1 -0.0040 0.0028 -0.0003 0.0025 0.0018 -0.0003 0.0007
2 0.0001 -0.0001 -0.0001 -0.0001 0.0001 0.0007 -0.0000
3 -0.0012 0.0061 -0.0007 -0.0019 -0.0006 -0.0006 -0.0001
4 0.0256 -0.0065 0.0003 -0.0055 0.0019 0.0008 -0.0011
5 -0.0011 0.0002 0.0011 0.0005 -0.0001 0.0024 0.0002
6 -0.0004 0.0037 -0.0001 -0.0001 0.0062 -0.0003 -0.0052
7 0.0019 0.0196 -0.0008 -0.0165 -0.0575 0.0027 0.0379
8 0.0003 0.0002 0.0199 0.0024 0.0028 0.0199 -0.0014
9 -0.1087 -0.0018 0.0028 -0.0686 0.0216 -0.0016 0.0071
10 0.0143 -0.0032 0.0008 0.0078 -0.0022 0.0009 0.0021
11 -0.0000 0.0001 0.0025 -0.0002 0.0001 0.0010 0.0001
12 -0.0380 -0.0030 0.0006 -0.0019 -0.0089 0.0004 -0.0071
13 0.0005 0.0015 -0.0011 0.0002 0.0007 -0.0017 0.0036
14 0.0000 -0.0001 0.0007 -0.0001 -0.0001 -0.0001 -0.0002
15 0.0006 0.0014 0.0001 0.0014 0.0027 -0.0000 -0.0014
16 -0.0079 0.0014 -0.0001 0.0003 -0.0012 -0.0000 0.0007
17 0.0006 -0.0003 -0.0010 0.0002 -0.0001 -0.0004 0.0000
18 0.0005 0.0019 -0.0005 -0.0028 0.0029 -0.0005 0.0020
19 -0.0002 -0.0008 0.0004 -0.0016 0.0002 0.0002 0.0015
20 0.0003 0.0001 0.0001 -0.0001 0.0001 0.0001 -0.0002
21 -0.0045 0.0009 0.0003 -0.0003 -0.0012 0.0007 0.0006
22 -0.0052 0.0030 -0.0002 0.0013 -0.0014 -0.0005 0.0023
23 0.0001 -0.0001 -0.0004 0.0001 -0.0002 -0.0010 -0.0000
24 0.0089 -0.0027 0.0006 -0.0023 0.0011 0.0001 -0.0012
25 -0.0008 0.0001 0.0003 0.0005 -0.0001 0.0002 0.0002
26 0.0013 -0.0000 -0.0002 -0.0006 0.0005 -0.0002 -0.0001
27 0.0011 0.0003 -0.0004 -0.0005 0.0008 -0.0003 0.0001
28 -0.0000 -0.0001 -0.0001 0.0000 -0.0000 -0.0001 0.0000
29 -0.0008 0.0005 0.0006 0.0003 -0.0002 0.0008 0.0001
30 0.0002 0.0002 0.0002 -0.0001 0.0000 0.0002 -0.0000
31 -0.0005 0.0001 0.0001 0.0001 -0.0002 0.0002 0.0001
32 -0.0002 -0.0002 -0.0001 0.0000 -0.0001 -0.0002 -0.0000
33 -0.0002 0.0005 0.0002 0.0001 0.0001 0.0004 0.0001
34 0.0004 -0.0003 -0.0003 -0.0000 0.0001 -0.0004 -0.0000
35 -0.0002 -0.0001 -0.0001 0.0001 -0.0001 -0.0002 -0.0000
36 0.0004 -0.0001 0.0000 -0.0002 -0.0000 -0.0000 -0.0001
37 0.0041 -0.0001 0.0006 -0.0019 0.0010 0.0004 -0.0017
38 0.0013 -0.0038 -0.0040 -0.0021 -0.0018 -0.0029 0.0002
39 0.0041 -0.0053 -0.0054 -0.0034 -0.0013 -0.0030 -0.0008
40 -0.0025 0.0017 0.0013 0.0020 0.0002 0.0005 0.0007
41 -0.0008 0.0018 0.0014 0.0013 0.0007 0.0006 0.0000
42 -0.0023 0.0032 0.0023 0.0025 0.0012 0.0010 0.0004
43 -0.0018 -0.0014 -0.0021 0.0003 -0.0015 -0.0013 0.0010
44 -0.0004 0.0017 0.0023 0.0007 0.0011 0.0016 -0.0002
45 -0.0009 0.0017 0.0025 0.0008 0.0008 0.0016 -0.0001
46 0.0004 -0.0025 0.0033 -0.0002 -0.0037 0.0058 0.0005
47 -0.0010 0.0015 -0.0036 0.0019 0.0023 -0.0054 0.0000
48 -0.0034 0.0002 -0.0019 0.0020 0.0002 -0.0034 0.0010
49 -0.0001 0.0025 -0.0023 0.0010 0.0028 -0.0039 -0.0004
50 0.0004 -0.0013 0.0015 -0.0008 -0.0013 0.0024 0.0002
51 0.0012 0.0003 -0.0002 -0.0006 0.0004 -0.0003 -0.0006
52 0.0003 0.0003 -0.0007 -0.0001 0.0009 -0.0013 -0.0002
53 0.0003 -0.0000 0.0014 -0.0011 -0.0008 0.0026 -0.0001
54 0.0013 0.0006 0.0017 -0.0021 -0.0003 0.0034 -0.0004
55 0.1345 -0.2294 0.0175 -0.1571 -0.5148 0.0287 -0.0026
56 -0.0202 0.0093 -0.0796 0.0134 0.0183 -0.0798 0.0010
57 0.7108 -0.1560 0.0194 -0.4346 -0.0053 0.0064 -0.1311
58 -0.1560 0.2787 -0.0167 0.2343 -0.0741 0.0039 -0.0881
59 0.0194 -0.0167 0.0309 -0.0222 0.0055 0.0269 0.0042
60 -0.4346 0.2343 -0.0222 0.5113 -0.0636 -0.0002 0.0014
61 -0.0053 -0.0741 0.0055 -0.0636 0.6473 -0.0307 0.0429
62 0.0064 0.0039 0.0269 -0.0002 -0.0307 0.0312 -0.0039
63 -0.1311 -0.0881 0.0042 0.0014 0.0429 -0.0039 0.1355
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.2337 [ 1.1225]
d_dipole_x/ = 0.0230 [ 0.1107]
d_dipole_x/ = 0.0031 [ 0.0147]
d_dipole_x/ = 0.0895 [ 0.4300]
d_dipole_x/ = -0.1028 [ -0.4939]
d_dipole_x/ = -0.1033 [ -0.4963]
d_dipole_x/ = -0.1580 [ -0.7589]
d_dipole_x/ = -0.0300 [ -0.1441]
d_dipole_x/ = 0.1257 [ 0.6035]
d_dipole_x/ = -0.0185 [ -0.0889]
d_dipole_x/ = 0.0141 [ 0.0679]
d_dipole_x/ = -0.0870 [ -0.4179]
d_dipole_x/ = 0.2884 [ 1.3852]
d_dipole_x/ = 0.0295 [ 0.1416]
d_dipole_x/ = -0.0029 [ -0.0141]
d_dipole_x/ = -0.1365 [ -0.6556]
d_dipole_x/ = 0.0169 [ 0.0811]
d_dipole_x/ = 0.0413 [ 0.1983]
d_dipole_x/ = 0.2077 [ 0.9975]
d_dipole_x/ = 0.0672 [ 0.3230]
d_dipole_x/ = -0.1554 [ -0.7463]
d_dipole_x/ = -0.0711 [ -0.3415]
d_dipole_x/ = -0.0375 [ -0.1803]
d_dipole_x/ = 0.1059 [ 0.5088]
d_dipole_x/ = 0.0193 [ 0.0928]
d_dipole_x/ = -0.0051 [ -0.0246]
d_dipole_x/ = 0.1100 [ 0.5282]
d_dipole_x/ = 0.1253 [ 0.6019]
d_dipole_x/ = -0.0785 [ -0.3769]
d_dipole_x/ = 0.0061 [ 0.0291]
d_dipole_x/ = 0.0583 [ 0.2802]
d_dipole_x/ = 0.0918 [ 0.4411]
d_dipole_x/ = -0.0555 [ -0.2665]
d_dipole_x/ = 0.0349 [ 0.1678]
d_dipole_x/ = -0.0358 [ -0.1720]
d_dipole_x/ = -0.0354 [ -0.1701]
d_dipole_x/ = 1.5620 [ 7.5028]
d_dipole_x/ = -0.0533 [ -0.2559]
d_dipole_x/ = 0.1423 [ 0.6835]
d_dipole_x/ = -0.7266 [ -3.4902]
d_dipole_x/ = -0.0569 [ -0.2734]
d_dipole_x/ = -0.2105 [ -1.0110]
d_dipole_x/ = -0.7429 [ -3.5683]
d_dipole_x/ = 0.1125 [ 0.5401]
d_dipole_x/ = 0.0800 [ 0.3842]
d_dipole_x/ = 1.0454 [ 5.0215]
d_dipole_x/ = -0.5760 [ -2.7666]
d_dipole_x/ = 0.3342 [ 1.6052]
d_dipole_x/ = -0.7806 [ -3.7495]
d_dipole_x/ = 0.3182 [ 1.5283]
d_dipole_x/ = -0.2247 [ -1.0792]
d_dipole_x/ = -0.4176 [ -2.0057]
d_dipole_x/ = 0.2205 [ 1.0589]
d_dipole_x/ = 0.0333 [ 0.1600]
d_dipole_x/ = 1.5779 [ 7.5792]
d_dipole_x/ = 0.1752 [ 0.8415]
d_dipole_x/ = -0.2125 [ -1.0208]
d_dipole_x/ = -0.4379 [ -2.1035]
d_dipole_x/ = -0.0874 [ -0.4196]
d_dipole_x/ = -0.1619 [ -0.7774]
d_dipole_x/ = -1.0751 [ -5.1638]
d_dipole_x/ = -0.1066 [ -0.5122]
d_dipole_x/ = 0.1755 [ 0.8429]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0401 [ -0.1928]
d_dipole_y/ = 0.1236 [ 0.5936]
d_dipole_y/ = 0.0564 [ 0.2709]
d_dipole_y/ = 0.0437 [ 0.2097]
d_dipole_y/ = 0.0544 [ 0.2613]
d_dipole_y/ = -0.0207 [ -0.0995]
d_dipole_y/ = -0.0120 [ -0.0575]
d_dipole_y/ = 0.1107 [ 0.5319]
d_dipole_y/ = 0.0277 [ 0.1331]
d_dipole_y/ = 0.0289 [ 0.1386]
d_dipole_y/ = 0.0513 [ 0.2463]
d_dipole_y/ = -0.0449 [ -0.2155]
d_dipole_y/ = -0.0365 [ -0.1752]
d_dipole_y/ = 0.1238 [ 0.5946]
d_dipole_y/ = 0.0169 [ 0.0811]
d_dipole_y/ = 0.0548 [ 0.2632]
d_dipole_y/ = 0.0046 [ 0.0223]
d_dipole_y/ = -0.0095 [ -0.0454]
d_dipole_y/ = -0.0058 [ -0.0280]
d_dipole_y/ = -0.0414 [ -0.1989]
d_dipole_y/ = 0.0062 [ 0.0299]
d_dipole_y/ = -0.0104 [ -0.0502]
d_dipole_y/ = 0.0179 [ 0.0861]
d_dipole_y/ = -0.0514 [ -0.2468]
d_dipole_y/ = 0.1029 [ 0.4941]
d_dipole_y/ = 0.2179 [ 1.0468]
d_dipole_y/ = -0.1409 [ -0.6768]
d_dipole_y/ = -0.0279 [ -0.1340]
d_dipole_y/ = 0.0567 [ 0.2722]
d_dipole_y/ = 0.0640 [ 0.3072]
d_dipole_y/ = 0.0087 [ 0.0419]
d_dipole_y/ = -0.0320 [ -0.1535]
d_dipole_y/ = 0.0841 [ 0.4040]
d_dipole_y/ = -0.0793 [ -0.3809]
d_dipole_y/ = -0.0180 [ -0.0865]
d_dipole_y/ = 0.0055 [ 0.0264]
d_dipole_y/ = -0.0868 [ -0.4169]
d_dipole_y/ = 0.8199 [ 3.9380]
d_dipole_y/ = 0.7164 [ 3.4410]
d_dipole_y/ = -0.1705 [ -0.8188]
d_dipole_y/ = -0.4726 [ -2.2700]
d_dipole_y/ = -0.3450 [ -1.6571]
d_dipole_y/ = 0.2634 [ 1.2654]
d_dipole_y/ = -0.5176 [ -2.4862]
d_dipole_y/ = -0.3036 [ -1.4583]
d_dipole_y/ = -0.6247 [ -3.0008]
d_dipole_y/ = 0.8720 [ 4.1886]
d_dipole_y/ = 0.3547 [ 1.7035]
d_dipole_y/ = 0.4146 [ 1.9912]
d_dipole_y/ = -0.5215 [ -2.5048]
d_dipole_y/ = 0.0162 [ 0.0778]
d_dipole_y/ = 0.1296 [ 0.6226]
d_dipole_y/ = -0.5181 [ -2.4888]
d_dipole_y/ = -0.3615 [ -1.7365]
d_dipole_y/ = -0.0537 [ -0.2580]
d_dipole_y/ = 0.1116 [ 0.5359]
d_dipole_y/ = -0.0191 [ -0.0916]
d_dipole_y/ = 0.0290 [ 0.1394]
d_dipole_y/ = -0.1467 [ -0.7046]
d_dipole_y/ = 0.0238 [ 0.1143]
d_dipole_y/ = 0.0326 [ 0.1564]
d_dipole_y/ = -0.1410 [ -0.6772]
d_dipole_y/ = -0.0017 [ -0.0080]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0124 [ -0.0594]
d_dipole_z/ = -0.0538 [ -0.2585]
d_dipole_z/ = 0.2678 [ 1.2862]
d_dipole_z/ = -0.2025 [ -0.9729]
d_dipole_z/ = 0.0484 [ 0.2323]
d_dipole_z/ = -0.0481 [ -0.2310]
d_dipole_z/ = 0.1276 [ 0.6130]
d_dipole_z/ = 0.0916 [ 0.4402]
d_dipole_z/ = -0.2849 [ -1.3686]
d_dipole_z/ = 0.0529 [ 0.2543]
d_dipole_z/ = 0.1190 [ 0.5713]
d_dipole_z/ = 0.1918 [ 0.9211]
d_dipole_z/ = -0.0054 [ -0.0258]
d_dipole_z/ = -0.0492 [ -0.2365]
d_dipole_z/ = 0.2118 [ 1.0175]
d_dipole_z/ = 0.1531 [ 0.7353]
d_dipole_z/ = -0.0003 [ -0.0016]
d_dipole_z/ = -0.1460 [ -0.7013]
d_dipole_z/ = -0.1517 [ -0.7287]
d_dipole_z/ = -0.1069 [ -0.5136]
d_dipole_z/ = 0.3556 [ 1.7078]
d_dipole_z/ = 0.0093 [ 0.0449]
d_dipole_z/ = 0.0028 [ 0.0133]
d_dipole_z/ = -0.2222 [ -1.0674]
d_dipole_z/ = 0.1141 [ 0.5480]
d_dipole_z/ = 0.0204 [ 0.0981]
d_dipole_z/ = -0.0993 [ -0.4768]
d_dipole_z/ = 0.0254 [ 0.1220]
d_dipole_z/ = 0.1192 [ 0.5724]
d_dipole_z/ = 0.1432 [ 0.6878]
d_dipole_z/ = -0.0561 [ -0.2695]
d_dipole_z/ = -0.0120 [ -0.0577]
d_dipole_z/ = 0.0920 [ 0.4421]
d_dipole_z/ = -0.0581 [ -0.2790]
d_dipole_z/ = -0.0854 [ -0.4102]
d_dipole_z/ = 0.0835 [ 0.4011]
d_dipole_z/ = 0.1662 [ 0.7983]
d_dipole_z/ = 0.6426 [ 3.0863]
d_dipole_z/ = 0.9054 [ 4.3490]
d_dipole_z/ = -0.2864 [ -1.3757]
d_dipole_z/ = -0.2902 [ -1.3939]
d_dipole_z/ = -0.6094 [ -2.9270]
d_dipole_z/ = 0.1854 [ 0.8907]
d_dipole_z/ = -0.3082 [ -1.4802]
d_dipole_z/ = -0.5500 [ -2.6417]
d_dipole_z/ = 0.3301 [ 1.5855]
d_dipole_z/ = 0.2879 [ 1.3827]
d_dipole_z/ = 1.3123 [ 6.3032]
d_dipole_z/ = -0.1481 [ -0.7116]
d_dipole_z/ = -0.0670 [ -0.3217]
d_dipole_z/ = -0.5025 [ -2.4137]
d_dipole_z/ = -0.1139 [ -0.5470]
d_dipole_z/ = -0.2201 [ -1.0571]
d_dipole_z/ = -0.8401 [ -4.0351]
d_dipole_z/ = -0.1977 [ -0.9495]
d_dipole_z/ = -0.0301 [ -0.1448]
d_dipole_z/ = 1.7726 [ 8.5140]
d_dipole_z/ = 0.0568 [ 0.2726]
d_dipole_z/ = 0.0274 [ 0.1317]
d_dipole_z/ = -1.0794 [ -5.1847]
d_dipole_z/ = 0.0738 [ 0.3544]
d_dipole_z/ = 0.0094 [ 0.0453]
d_dipole_z/ = -0.5933 [ -2.8499]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-154107-perm/dft-b3lyp-154107.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-154107-perm/dft-b3lyp-154107.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-154107-perm/dft-b3lyp-154107.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
H 1 2.0365210D+00 -7.1555788D-02 4.3960852D+00 1.0078250D+00
C 2 1.0657649D+00 -4.0868742D-02 2.6055095D+00 1.2000000D+01
C 3 -1.5410698D+00 5.4504577D-02 2.4953850D+00 1.2000000D+01
C 4 -2.8031721D+00 1.5439115D-01 2.1209048D-01 1.2000000D+01
H 5 -4.8355794D+00 2.7468789D-01 1.4487776D-01 1.0078250D+00
C 6 -1.3858159D+00 9.8109462D-02 -1.9859965D+00 1.2000000D+01
C 7 1.2631545D+00 -1.2204717D-02 -2.0428912D+00 1.2000000D+01
C 8 2.3959124D+00 -9.2535697D-02 3.5362402D-01 1.2000000D+01
C 9 2.7614470D+00 1.1437868D-01 -4.4541643D+00 1.2000000D+01
H 10 3.1164166D+00 -1.7786447D+00 -5.1804160D+00 1.0078250D+00
H 11 1.7410960D+00 1.1512399D+00 -5.9001419D+00 1.0078250D+00
H 12 4.5805634D+00 1.0094661D+00 -4.1430678D+00 1.0078250D+00
N 13 5.1784266D+00 -2.6070563D-01 6.0643035D-01 1.4003070D+01
O 14 6.1515124D+00 9.8163266D-01 2.2911170D+00 1.5994910D+01
O 15 6.2929491D+00 -1.6652347D+00 -8.4871020D-01 1.5994910D+01
N 16 -2.8586889D+00 1.4444338D-01 -4.3656951D+00 1.4003070D+01
O 17 -4.7043368D+00 1.5294969D+00 -4.4252831D+00 1.5994910D+01
O 18 -2.1563751D+00 -1.2398898D+00 -6.0752978D+00 1.5994910D+01
N 19 -3.0095184D+00 7.0972349D-02 4.8702629D+00 1.4003070D+01
O 20 -1.8190362D+00 -1.6522122D-02 6.8465287D+00 1.5994910D+01
O 21 -5.3090155D+00 1.7066797D-01 4.6869756D+00 1.5994910D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.25683D+02
2 -4.62412D+00 2.67874D+01
3 1.31537D+02 -4.02598D+00 2.95542D+02
4 -3.58708D+01 9.44287D-01 -3.56959D+01 5.89112D+01
5 1.21142D+00 -1.14856D+01 1.21286D+00 -1.71917D+00 1.15833D+01
6 -3.58332D+01 1.23308D+00 -8.11997D+01 3.26876D+00 -2.94160D-01 6.14982D+01
7 -2.42626D+00 1.55746D-01 -3.70723D-01 -2.77635D+01 7.75984D-01 -4.43103D+00 5.83354D+01
8 3.32360D-01 1.64321D+00 3.38946D-01 7.73847D-01 -5.12370D+00 3.37888D-01 -2.06105D+00 1.13487D+01
9 -7.68453D+00 3.67184D-01 1.69521D+00 4.12928D-01 4.54438D-03 -1.03136D+01 7.68104D+00 -1.02167D+00 5.07113D+01
10 -1.31406D+00 1.39380D-01 8.03650D-01 -2.41432D+00 2.02338D-01 -2.55139D+00 -1.57099D+01 5.81261D-01 -1.06768D+01 6.34773D+01
11 1.33452D-01 1.46305D+00 6.13982D-02 1.40049D-01 5.75884D-01 9.53166D-02 6.81232D-01 -5.16303D+00 8.88301D-01 -2.80671D+00
12 3.15980D-01 2.88079D-02 2.19205D-01 -6.16157D+00 2.93019D-01 2.39572D+00 -5.70834D+00 6.46864D-01 -2.26587D+01 8.79363D-01
13 8.17760D-01 -7.37012D-02 1.65459D+00 -1.13928D+00 2.71098D-01 2.42469D-01 -2.85465D+00 2.64152D-01 -6.96279D-01 -9.96682D+01
14 1.95347D-02 1.61782D-01 -8.02562D-02 5.09677D-02 1.45557D+00 3.53652D-02 2.01358D-01 1.66475D+00 -5.90416D-02 4.89686D+00
15 -1.05563D+00 8.79096D-03 1.04765D+00 -2.94279D-01 7.21966D-02 -1.56145D+00 -7.68836D+00 4.49941D-01 1.91206D+00 -3.39929D+00
16 -1.77980D-01 -1.44624D-02 2.45569D-01 -4.20152D+00 1.61564D-01 2.10274D+00 4.74503D+00 -9.78901D-02 2.51263D+00 -1.60089D+01
17 -1.42757D-03 -1.51893D-01 -9.03157D-02 3.24848D-01 -1.54954D-01 -1.64960D-01 -4.10947D-01 3.07675D-01 -1.00930D-01 6.52477D-01
18 2.15046D-01 -1.13026D-02 7.56362D-02 2.42106D+00 -4.90589D-02 -1.41516D+00 -1.80551D+00 -1.57457D-02 -5.26789D+00 1.08032D+01
19 -5.45109D-01 -1.18509D-02 8.89944D-01 5.20007D+00 -1.01962D-01 -1.40483D+00 -3.85730D+00 1.87702D-01 -2.66897D+00 -2.25050D+00
20 6.73637D-02 1.58279D+00 -5.09666D-02 -2.46814D-01 4.86484D-01 1.47982D-01 1.15091D-01 -2.37092D-01 1.89246D-01 7.11018D-02
21 9.22810D-01 -3.70248D-02 -5.49942D-01 2.14734D+00 1.30833D-02 -4.47837D+00 -2.66951D+00 1.28800D-01 -1.17886D+00 2.31698D+00
22 3.62805D+00 4.49799D-01 -3.05107D+00 -1.36731D+01 -5.80681D-02 9.58698D+00 -2.98042D+00 2.04585D-01 2.08059D+00 -1.69131D-01
23 -2.75521D-02 1.72728D+00 2.47615D-01 1.94882D-02 -5.06082D+00 -3.84186D-01 2.22802D-01 2.85980D-01 1.01624D-01 -4.81424D-03
24 4.12466D+00 -1.00555D-01 -4.90698D+00 4.45233D+00 -1.67408D-01 -2.36854D+01 6.36846D+00 -4.84643D-01 2.46828D+00 8.35636D-02
25 1.00844D-01 4.45283D-02 -4.77197D-01 -3.60946D-01 -3.47453D-02 -3.00240D-01 -1.96665D-02 -1.11062D-02 3.64910D-02 -2.78086D-01
26 7.32309D-02 -1.87864D-02 2.30140D-01 2.68249D-02 4.84668D-01 2.09139D-02 8.91009D-02 -2.94343D-02 -1.41077D-01 3.73673D-02
27 1.54498D-01 -4.79360D-02 7.81697D-02 -2.91295D-02 -4.55388D-03 -9.51839D-02 6.82022D-02 1.14798D-02 -9.73068D-02 -3.40443D-01
28 1.45507D-02 -1.10440D-02 -9.63749D-03 -3.08709D-01 -8.59383D-02 1.50625D-01 1.11518D-01 -1.00023D-02 4.41352D-02 -1.66581D-01
29 5.17117D-01 3.97407D-02 1.27756D+00 7.71879D-01 -1.51128D-01 -2.20432D-01 -4.19147D-01 5.31563D-02 6.71846D-01 -1.35851D-01
30 5.32565D-01 -5.95237D-02 8.43788D-01 2.04638D-01 3.82747D-01 -2.57751D-01 -4.06840D-02 2.24206D-02 2.09446D-01 1.55926D-02
31 -5.89983D-02 -4.93125D-02 3.62625D-01 3.05912D-01 2.20692D-01 1.49107D-01 -1.43073D-01 5.87429D-03 1.87451D-01 -1.25351D-01
32 -3.50526D-01 -7.78965D-02 -8.02111D-01 -1.16006D-01 2.87243D-02 -2.10896D-01 2.80718D-02 -1.30549D-02 -1.53420D-01 -2.68747D-02
33 7.49366D-01 -1.10258D-01 9.79030D-01 1.10559D-01 -1.35520D-01 -2.92385D-01 -2.92448D-01 6.80905D-02 3.41949D-01 -4.24860D-02
34 -1.42505D-01 -1.87283D-02 -4.99827D-01 -6.84026D-01 1.09052D-01 2.10529D-01 2.18032D-01 -6.02336D-02 -4.87208D-01 -4.22891D-02
35 -3.98777D-01 -7.14233D-02 -7.38187D-01 -2.18748D-01 7.06119D-03 1.57151D-01 9.68141D-02 -1.31414D-02 -4.06015D-02 2.11212D-01
36 1.84500D-01 7.25636D-02 4.24689D-01 9.09310D-02 -1.37482D-01 -2.32699D-02 2.96491D-02 2.49379D-02 -4.56726D-02 3.18808D-01
37 3.65631D-01 -5.18480D-01 -5.67323D-01 -2.89785D+00 4.34723D-01 1.16479D+00 5.05949D-01 5.22297D-02 2.90887D-01 1.07338D-01
38 2.56466D-01 -1.08644D+00 -4.92330D-01 -3.25408D-01 -4.38489D-02 8.11055D-02 1.20773D-01 6.10418D-01 -4.22400D-02 -2.74365D-02
39 4.14636D-01 -8.05867D-03 -5.57910D-01 2.31106D+00 -1.58753D-01 9.17128D-01 3.38631D-01 -4.77305D-02 -4.92489D-01 -1.06939D-02
40 -5.20312D-01 -1.98092D-01 -3.93846D-02 -2.15996D-01 -1.91262D-01 -1.25221D-01 -1.15505D-02 5.31669D-02 -7.09256D-03 -7.70069D-02
41 -7.50220D-02 4.83294D-02 1.85899D-01 2.62653D-01 2.59484D-02 -1.70642D-01 -7.53099D-02 -3.99794D-02 -8.30944D-04 2.73052D-03
42 -1.60259D-01 -1.03779D-02 5.72728D-01 3.71972D-01 -3.76751D-02 -4.35249D-01 -1.45732D-01 4.62862D-02 1.07778D-01 7.56364D-03
43 9.44088D-02 3.39301D-01 -8.01318D-02 -3.35815D-01 9.29608D-02 -3.18219D-01 -1.69516D-01 -1.35506D-01 4.20498D-02 -8.28328D-02
44 -1.99905D-01 -1.49258D-01 2.25286D-01 2.65702D-01 1.15364D-01 1.48757D-01 -5.91167D-02 -6.00594D-03 -6.80039D-02 1.64345D-02
45 -8.75219D-02 -2.86355D-01 1.54761D-01 -1.08466D-01 6.51678D-02 6.44991D-02 1.26778D-02 8.37301D-02 9.13198D-02 1.82940D-02
46 -1.22850D-01 -1.58393D-03 -1.77343D-01 -2.19113D-01 -3.13936D-02 1.54258D-01 -2.75548D-02 3.94160D-02 6.14111D-01 1.55425D+00
47 4.93007D-02 -1.09512D-01 3.86448D-03 1.91574D-02 -9.44406D-02 5.79275D-03 -1.40161D-03 6.17732D-01 -1.59059D-01 1.10908D-02
48 -1.01841D-01 4.26922D-02 -2.55409D-01 6.11613D-02 8.53630D-03 9.03356D-02 5.83470D-01 -8.48699D-02 6.39958D-02 -1.07771D+00
49 3.12172D-02 7.25760D-04 3.51400D-02 -1.93047D-02 3.29129D-02 -3.16491D-02 2.40449D-02 -6.40438D-02 -1.72575D-01 -2.69110D-01
50 -6.30337D-03 1.00770D-02 1.44750D-02 -2.14874D-02 -5.70042D-03 1.32947D-02 2.99184D-02 -3.96367D-02 7.39464D-02 6.33394D-02
51 1.27684D-02 4.97837D-03 6.49715D-02 -1.35277D-01 -2.94942D-03 -4.40939D-03 -1.47319D-02 -2.79711D-02 1.04185D-01 -9.08727D-02
52 -6.20775D-02 3.95240D-02 -1.71290D-01 -3.92895D-02 1.17897D-02 1.30634D-02 1.44005D-01 -1.95967D-02 -1.01926D-01 -2.93836D-01
53 -3.34628D-02 -9.70090D-03 -1.33304D-02 -3.09933D-02 -1.66855D-03 5.05305D-03 8.41668D-02 -2.02000D-02 3.54064D-02 -2.08866D-01
54 1.78412D-02 -1.68018D-02 6.86001D-02 7.47540D-02 -3.17877D-02 -1.50818D-01 -5.57312D-02 1.67580D-01 -1.47880D-01 -3.89738D-01
55 -2.46873D-01 -7.27790D-02 -1.70465D-02 -1.39410D+00 1.54727D-02 2.54264D+00 -8.23512D+00 7.77754D-02 1.50038D-01 1.48421D+00
56 1.07048D-01 -1.17939D+00 3.22560D-01 -4.18381D-03 -9.47364D-02 -9.64216D-02 1.61177D-01 -6.30529D+00 -2.75646D-04 -2.14586D-01
57 -1.05597D+00 3.61775D-02 -3.23327D-01 1.97221D+00 -8.47799D-02 -3.17431D-02 1.45835D-01 1.99830D-02 -8.38703D+00 1.10289D+00
58 7.04530D-01 -2.64538D-02 1.51527D+00 -4.71740D-01 1.50658D-02 2.67645D-01 1.41119D+00 1.61293D-02 -1.28729D-01 -2.29583D-01
59 -6.71431D-02 -3.53041D-02 -1.83166D-01 1.97888D-02 7.79018D-02 -9.96410D-03 -6.06226D-02 1.43698D+00 1.98638D-01 6.07993D-02
60 6.21458D-01 -2.57801D-02 -4.76170D-01 -3.93662D-01 3.39421D-02 -8.90422D-03 -1.18790D+00 1.73046D-01 -4.95372D+00 5.60021D-01
61 4.49246D-01 2.46143D-02 -1.49367D-01 1.33929D-01 -5.26239D-03 4.44381D-01 -4.14995D+00 2.04269D-01 1.56074D+00 -1.57272D-01
62 -8.08729D-02 1.64649D-01 -1.52119D-01 5.53257D-02 1.76104D-01 -2.06170D-02 1.95795D-01 1.43326D+00 -1.13329D-01 6.40374D-02
63 1.75249D-01 -8.13034D-03 -2.25736D-02 -7.78204D-02 1.71212D-02 -3.78349D-01 2.73863D+00 -9.74527D-02 5.09646D-01 1.53798D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.16795D+01
12 -7.26469D-01 5.68462D+01
13 4.93242D+00 -3.16398D+00 3.66936D+02
14 -1.18093D+01 2.21511D-01 -1.94993D+01 2.76881D+01
15 -9.92840D-02 -1.71620D+01 1.16303D+01 2.27567D-01 5.47422D+01
16 7.22149D-01 5.65228D+00 -2.78581D+00 -1.08353D-01 7.29285D+00 5.33675D+01
17 -5.11926D+00 2.33434D-01 1.49298D-01 1.76442D+00 -3.92038D-01 -3.37960D+00 1.31939D+01
18 -8.16141D-02 -2.12832D+01 5.81800D-02 -4.43107D-01 1.47632D+00 -6.49387D+00 9.50259D-01 4.90888D+01
19 -3.21994D-02 5.84741D+00 1.95861D-01 1.19055D-01 5.68888D-01 -2.33025D+01 6.35496D-01 -1.26254D+00 5.11023D+01
20 4.84186D-01 -2.48318D-01 2.08107D-01 1.57069D+00 -2.77317D-03 4.21092D-01 -5.37602D+00 -9.86179D-02 -1.13608D+00 1.50225D+01
21 -1.83583D-01 2.97021D+00 4.83999D-01 8.66953D-02 -1.27338D+00 3.03891D+00 -4.76587D-01 -1.03138D+01 -4.74856D-01 -1.09247D+00
22 -4.62152D-02 3.70433D-01 2.02838D-01 -1.03842D-02 2.10289D-02 -2.15848D+00 -3.10670D-03 -2.54089D+00 -1.21122D+01 6.68243D-01
23 -1.42851D-01 -2.28778D-01 -9.75571D-02 -1.51172D-01 -1.14707D-02 1.78804D-01 3.09267D-01 2.50423D-01 6.84062D-01 -5.39863D+00
24 6.70317D-02 -5.46844D+00 2.46239D-02 1.28929D-02 -3.19105D-01 -6.27894D+00 3.36155D-01 2.25463D+00 -2.50107D+00 4.80900D-01
25 8.34384D-02 -2.13074D-02 -3.32428D-02 1.75377D-02 2.21037D-01 -1.87667D+00 1.48813D-01 2.36422D+00 -9.83147D+00 -9.77545D-02
26 4.77621D-01 1.73311D-02 -2.13986D-01 -4.08299D-03 6.62674D-03 1.54735D-01 5.59098D-01 -3.02928D-02 -7.38350D-01 -6.00563D+00
27 8.46334D-02 -1.52557D-01 -3.87965D-01 -4.24863D-02 2.18911D-01 1.49639D+00 1.60289D-01 4.66912D-01 3.70843D+00 2.73145D-01
28 -3.00681D-01 -2.99079D-02 4.82135D-01 3.02808D-02 1.11092D-01 -2.49596D-01 -3.61123D-01 3.12013D-01 -1.48258D+00 4.62554D+00
29 -9.28111D-02 -7.88144D-01 -1.40496D+00 1.38080D-01 8.38714D-02 2.59028D-01 -1.11368D-02 -3.15816D-01 7.11146D-01 1.42149D+00
30 2.55636D-01 -4.74499D-01 -6.29816D-01 2.16029D-02 1.14525D-02 8.79376D-02 1.04955D-01 -2.31909D-01 1.70222D+00 -7.34664D+00
31 8.89057D-02 -9.69475D-02 3.63542D-01 -1.09974D-01 2.60946D-02 1.61371D-01 -2.81931D-01 -1.97960D-01 3.32039D+00 -3.30678D+00
32 -3.15320D-03 3.15411D-01 8.88159D-01 -1.34467D-01 2.29971D-02 -2.42759D-01 1.11074D-01 1.05366D-01 1.31003D-01 -4.04550D-01
33 -1.21018D-01 -7.17854D-01 -6.55210D-01 1.03021D-01 1.12985D-01 -1.55681D-01 -2.98630D-01 -1.74596D-01 -3.82128D+00 3.76192D+00
34 1.32926D-02 3.10303D-01 1.31045D+00 1.41478D-02 9.21668D-02 -3.41782D-01 -3.21089D-01 8.65086D-01 -5.18132D+00 -1.56460D+00
35 2.47136D-02 -2.44664D-02 7.44508D-01 -1.39933D-01 -3.52100D-02 -3.49653D-01 1.51404D-01 1.36726D-01 6.56489D-01 -4.99472D-01
36 -2.81370D-01 7.93004D-02 -7.00465D-02 1.71289D-02 -3.14939D-01 2.86716D-01 -4.74191D-02 -1.35097D+00 8.17375D+00 3.98184D+00
37 -6.54579D-03 -1.13273D-01 -1.65443D-01 -2.86634D-02 4.60859D-03 2.69455D-01 8.53162D-02 -1.36044D-01 -1.28858D+00 -1.59287D-01
38 -9.41181D-02 -1.79350D-02 1.14631D-02 -1.04630D-01 -3.38991D-02 -1.42746D-01 5.56023D-01 4.65629D-02 1.54271D-01 -9.75364D-02
39 3.84741D-02 -2.42965D-01 -5.71376D-02 2.08030D-02 -3.78647D-02 -2.65174D-01 -8.02748D-02 -4.38481D-01 -2.47751D+00 7.17742D-02
40 -2.16443D-03 -1.22431D-01 8.34492D-02 -9.43480D-03 -8.13769D-03 -1.34177D-01 8.96547D-02 -9.35869D-02 -4.62553D-01 -9.34027D-02
41 -4.89337D-03 3.23367D-02 -1.91663D-02 1.12506D-02 1.11954D-02 4.16883D-02 -6.10135D-02 -8.16380D-02 -1.42902D-01 1.18656D-01
42 -3.47768D-02 6.45791D-02 2.61836D-02 -1.20115D-03 2.37889D-02 1.96815D-02 7.64433D-02 1.10459D-03 -1.45498D-02 4.79305D-03
43 2.49936D-02 1.44547D-01 9.91413D-02 -7.38253D-03 -6.28867D-03 1.55165D-02 -4.50992D-02 -3.04681D-02 -7.41747D-02 1.14782D-01
44 -5.28499D-03 1.57506D-02 2.00354D-02 -1.09402D-02 1.99117D-02 9.66274D-02 -3.83162D-02 -1.31689D-02 -1.98697D-01 1.87317D-02
45 -1.93027D-02 1.08402D-02 7.31621D-03 -4.53752D-02 1.48531D-02 5.65909D-02 9.13785D-02 4.61920D-02 1.12711D-01 -4.20910D-02
46 -1.66623D-01 1.40542D-01 -5.05049D-01 1.60002D-01 7.76969D-01 -8.60953D+00 -3.20470D-01 -4.05672D-01 -1.31676D+00 2.06806D-01
47 -4.33715D-02 4.67050D-01 3.56597D-01 -1.12142D+00 -5.67290D-01 -7.42983D-01 -5.69619D+00 4.21822D-01 -1.50068D-01 -9.96208D-02
48 -2.18654D-01 -3.47751D+00 -2.61983D-01 4.13199D-01 2.38917D-01 -3.48864D-02 5.00088D-01 -8.72811D+00 -1.43067D+00 2.44884D-01
49 1.25142D-01 3.96782D-01 3.08512D-01 1.05728D-01 -5.47999D-01 -2.47299D+00 2.17028D+00 -1.61050D+00 1.29290D-01 5.34439D-02
50 1.97197D-02 -3.28032D-01 -1.23649D-01 3.34718D-02 2.02909D-01 1.94599D+00 3.87095D-01 6.58212D-01 -2.68950D-02 1.04246D-01
51 1.79278D-01 -3.57868D-01 -5.18012D-01 2.19268D-01 -2.10919D-01 -2.64780D+00 1.22540D+00 3.08029D-01 1.18875D-01 1.02436D-01
52 -4.37849D-02 9.08805D-02 4.28202D-03 8.59279D-02 -1.20447D-01 1.62017D+00 -1.46842D-01 -3.88845D-01 -2.74386D-02 -1.45723D-02
53 1.46847D-01 -1.49492D-01 -1.17268D-01 -1.40443D-01 2.71801D-01 3.72072D-01 4.23661D-01 -1.78927D+00 2.51389D-01 1.43583D-03
54 -1.52319D-02 -1.09719D-01 -1.08818D-01 -4.40291D-01 1.71354D-01 2.76894D-01 -2.47789D+00 -3.55582D+00 3.12186D-01 -1.28492D-01
55 -6.90959D-02 5.04509D-01 -7.28598D-01 8.36930D-03 -8.16588D-01 1.88635D-01 4.07244D-02 -7.22604D-01 -3.72232D-01 -5.05617D-03
56 -8.41581D-02 -1.19657D-02 6.30313D-01 -1.20174D+00 -5.86605D-02 5.76241D-03 5.86991D-01 1.01987D-01 -1.98866D-02 -1.29039D-01
57 -2.08322D-03 -2.92858D+00 1.44328D-01 3.63985D-03 1.65626D-01 -6.10393D-01 4.48628D-02 3.64351D-02 -1.58881D-02 2.55358D-02
58 8.44249D-03 -2.18427D-01 3.61914D-01 -2.46367D-02 3.56084D-01 1.00240D-01 -1.81518D-02 1.34863D-01 -5.82696D-02 5.89633D-03
59 1.77485D-01 4.67308D-02 -2.86175D-01 1.72853D-01 1.52571D-02 -5.89196D-03 -7.22877D-02 -3.66896D-02 2.72677D-02 6.45654D-03
60 -1.48332D-02 -1.39692D-01 4.22657D-02 -3.29362D-02 3.47327D-01 2.39862D-02 1.09354D-02 -2.03268D-01 -1.13637D-01 -1.08036D-02
61 9.80556D-03 -6.41096D-01 1.78622D-01 -2.28527D-02 6.83947D-01 -8.32115D-02 -1.06230D-02 2.09010D-01 1.16173D-02 1.05045D-02
62 7.20396D-02 3.13615D-02 -4.13545D-01 -1.95910D-02 -2.02844D-03 -3.68252D-04 -2.69034D-02 -3.42592D-02 1.58362D-02 7.19561D-03
63 9.02597D-03 -5.13771D-01 8.94260D-01 -5.51675D-02 -3.41244D-01 4.91752D-02 1.41293D-03 1.46691D-01 1.07615D-01 -1.60712D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 5.15394D+01
22 -6.84952D+00 4.46718D+01
23 3.72660D-01 -1.60287D+00 1.30530D+01
24 -2.14532D+01 -2.05186D+00 1.53449D+00 5.79475D+01
25 3.73832D+00 1.58285D+00 -2.68941D-01 -9.30116D-02 4.70278D+01
26 1.31970D+00 -1.51998D-01 5.87537D-01 2.18877D-02 1.84770D-01 4.55105D+01
27 -1.35009D+01 6.87378D-01 5.46667D-02 -2.86416D+00 4.84789D+00 -6.77617D-01 4.20562D+01
28 1.87404D+00 -7.68803D-02 8.12995D-02 -1.65158D-01 -1.41075D+01 1.20951D+01 4.87526D+00 5.31290D+01
29 -1.01255D+00 1.64205D-01 -2.90971D-02 -3.53915D-01 1.14546D+01 -7.82250D+01 -2.38838D+01 -4.52309D+01 2.94205D+02
30 -3.75379D+00 2.50001D-01 3.95058D-01 -4.37730D-01 4.85660D+00 -2.49502D+01 -2.14778D+01 -2.07060D+01 9.36963D+01 8.37753D+01
31 3.74193D+00 -6.45857D-01 2.24515D-01 6.12182D-01 -3.44874D+01 2.05290D+01 -2.75852D+01 -3.48487D+00 1.84053D+00 -4.24673D+00
32 -7.96066D-01 4.85255D-02 1.04851D-01 3.96998D-01 1.94911D+01 -3.31410D+01 2.85373D+01 1.51844D+01 -1.55205D+01 2.07205D+01
33 -7.10624D+00 1.04417D+00 2.37742D-01 -9.99468D-01 -2.71828D+01 2.82301D+01 -5.11124D+01 5.34702D+00 -3.91336D+00 9.02020D+00
34 2.98928D-01 -2.05214D-01 4.19537D-01 1.10921D-01 -7.44217D+01 -3.09775D+01 -1.14280D+01 5.26030D+00 1.06769D+00 -1.97685D-01
35 -5.99395D-01 3.98467D-02 6.75410D-02 2.36469D-01 -3.07222D+01 -2.79528D+01 -4.58849D+00 -2.63691D+01 -1.33403D+01 -4.88305D+00
36 1.27055D+00 -2.25449D-02 8.15909D-02 2.33512D-01 -1.19129D+01 -5.61647D+00 -1.64734D+01 -1.08164D+01 -3.37625D+00 -1.79586D+00
37 -1.51160D+00 -8.86661D+00 -7.49560D-02 1.67662D-01 -1.86276D-01 1.92564D-01 1.37898D-01 1.67931D-01 5.23592D-02 4.55393D-01
38 2.36811D-01 1.88626D-01 -5.75556D+00 9.36745D-01 1.27625D-01 -5.46903D-01 1.66224D-02 -1.24196D-01 -1.39774D-02 -6.73727D-01
39 6.53668D-01 -2.16819D-01 6.53502D-01 -8.37758D+00 6.84157D-02 -1.04465D-01 6.70502D-02 -2.31373D-01 2.04241D-02 -4.52487D-01
40 3.72172D-01 -2.20985D+00 -1.73635D+00 -3.11865D+00 1.81722D-02 -6.06961D-02 -1.34505D-02 2.44778D-02 5.43540D-02 -8.04232D-02
41 9.12889D-02 -1.17622D+00 7.41792D-01 -1.19021D+00 6.18532D-03 1.18812D-01 -2.80477D-02 1.09084D-01 4.74050D-02 1.90108D-01
42 1.08051D-01 -2.05637D+00 -1.21164D+00 -3.16843D-01 -1.64950D-02 -1.75820D-02 -2.60895D-02 1.35406D-01 5.32595D-02 1.39632D-01
43 2.17927D-01 -2.39913D+00 2.37475D+00 2.40427D+00 -1.17326D-01 -3.06729D-03 -1.63777D-01 -1.03448D-01 2.52959D-02 -1.47299D-01
44 -1.78504D-01 1.56232D+00 2.47421D-01 -1.32654D+00 1.65483D-02 -5.28891D-02 9.85346D-02 -5.79387D-02 5.82691D-02 2.21601D-01
45 -4.94973D-01 1.57937D+00 -1.11116D+00 6.24136D-01 -2.88375D-01 2.82036D-01 -3.35503D-01 1.57650D-01 2.30020D-01 2.65630D-01
46 -2.44875D+00 -4.51056D-01 1.00307D-01 1.26458D-01 9.24641D-02 -4.05438D-02 -9.62116D-02 -1.97849D-01 -3.67675D-03 -2.86378D-02
47 1.00446D-01 9.24994D-02 5.44272D-01 1.51758D-01 -1.16289D-01 -5.21885D-01 -1.19809D-01 6.50090D-01 -6.95321D-02 -1.92686D-01
48 7.22175D-01 2.10373D-01 -1.15795D-01 3.15277D-01 -1.23208D-02 -2.39415D-01 -2.40787D-01 6.87854D-01 -9.86717D-02 -5.84751D-02
49 -2.85770D-01 -6.97629D-02 -1.08797D-01 -3.77650D-02 -2.15001D-02 4.91046D-02 1.10186D-02 1.13697D-01 -7.75712D-02 7.42712D-02
50 2.15807D-01 6.04624D-02 -5.25130D-02 -7.01588D-02 2.81717D-02 1.13453D-01 -1.32885D-02 -2.15779D-01 6.95598D-02 -1.59528D-02
51 -4.78830D-01 -1.32385D-01 -3.42845D-02 -8.00459D-02 1.55642D-02 4.66629D-02 2.36130D-02 -1.58970D-01 1.64762D-03 3.15227D-02
52 1.75598D-01 7.10024D-02 -7.17894D-02 1.67911D-01 -4.43323D-01 -2.59789D-01 -1.56645D-01 1.90835D-01 -4.36456D-01 -5.25627D-02
53 9.40563D-02 -3.36357D-02 -3.05127D-02 -9.82274D-02 -6.55140D-02 -3.63003D-02 3.31121D-02 -1.64701D-01 7.35042D-02 1.47130D-01
54 -2.67842D-01 -6.37641D-02 8.41041D-02 -4.58097D-03 1.24127D-02 1.19669D-01 4.07752D-02 -3.01302D-01 1.29510D-01 -1.59131D-02
55 -2.82482D-02 -4.58884D-01 3.30549D-02 -2.91964D-01 1.23923D-02 -6.45769D-02 -6.32395D-02 5.03515D-02 1.34303D-01 -1.13216D-05
56 -7.63141D-02 9.06262D-02 5.91170D-01 -7.49847D-03 -2.29124D-02 -4.04455D-02 2.48484D-02 7.19373D-02 -2.79948D-01 -1.41045D-01
57 -3.48904D-01 -3.99258D-01 7.97945D-03 6.87758D-01 -6.10285D-02 1.01028D-01 8.58049D-02 -1.01959D-02 -2.09206D-01 4.60018D-02
58 6.22294D-02 2.13134D-01 -6.97754D-03 -1.95732D-01 5.98028D-03 -1.27635D-03 2.37322D-02 -2.01033D-02 1.15336D-01 4.26669D-02
59 2.13041D-02 -1.30450D-02 -2.97706D-02 4.41006D-02 1.83781D-02 -1.71749D-02 -2.56832D-02 -2.70472D-02 1.44992D-01 4.51243D-02
60 -1.89622D-02 9.53010D-02 8.15535D-03 -1.67762D-01 3.93399D-02 -4.02779D-02 -3.52025D-02 7.33668D-03 6.33819D-02 -1.37875D-02
61 -8.44361D-02 -1.04124D-01 -1.31127D-02 8.05998D-02 -4.08477D-03 3.70097D-02 5.95719D-02 -1.17341D-02 -5.44429D-02 1.11450D-02
62 5.40491D-02 -3.84445D-02 -7.40549D-02 7.00211D-03 1.44952D-02 -1.45045D-02 -2.38571D-02 -2.23339D-02 1.90202D-01 6.17084D-02
63 4.56447D-02 1.68362D-01 -2.87923D-03 -8.73042D-02 1.30452D-02 -1.00539D-02 5.30309D-03 5.85393D-03 3.65366D-02 -6.35686D-03
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.30347D+02
32 -7.66118D+01 1.20248D+02
33 1.01171D+02 -1.05708D+02 1.96266D+02
34 -1.21387D+01 -5.42778D+00 -2.70742D+00 2.81844D+02
35 1.47820D+01 8.43065D+00 3.54250D-01 1.15337D+02 1.00627D+02
36 -1.74359D+01 -1.17477D+01 -2.00363D+00 4.16143D+01 2.07442D+01 6.45853D+01
37 -4.13256D-01 -1.35294D-02 1.45939D-01 3.22305D-01 -5.58210D-01 4.02295D-01 4.51181D+01
38 3.59134D-01 5.42128D-02 7.57177D-02 2.08184D-01 7.32959D-01 1.43524D-01 -3.25895D+00 3.53981D+01
39 3.54736D-01 1.15860D-02 7.51903D-02 -3.38470D-01 7.80563D-01 -1.05969D+00 1.01752D+00 2.26779D+01 4.73601D+01
40 6.19142D-02 -1.26185D-02 -7.22125D-03 -4.48133D-02 9.10555D-03 -8.34928D-02 -1.49410D+01 -6.30128D+00 -9.42564D+00 1.36485D+01
41 -1.87659D-01 -1.29020D-02 -3.87873D-03 -1.50153D-01 -3.17625D-01 -4.14410D-02 -6.15953D+00 -1.30791D+01 -1.09835D+01 7.11442D+00
42 -1.11122D-01 3.23950D-02 1.88232D-02 2.94283D-02 -2.05692D-01 5.83516D-02 -9.20000D+00 -1.11593D+01 -2.05999D+01 1.05432D+01
43 1.24315D-01 1.01302D-01 -8.52590D-02 -8.22199D-02 4.78675D-01 -4.24273D-01 -1.65301D+01 8.97422D+00 8.56226D+00 3.13032D+00
44 1.81790D-02 9.34866D-02 2.62346D-02 2.69540D-01 -2.18201D-01 3.57124D-01 8.94013D+00 -1.54647D+01 -1.08861D+01 5.20466D-01
45 -5.74373D-01 -1.17384D-02 4.62026D-02 -4.49931D-01 -4.01991D-01 -1.21935D-01 8.10776D+00 -1.09476D+01 -1.65132D+01 9.96705D-01
46 -7.95538D-01 -3.49922D-01 1.87179D-01 1.65940D-01 -1.51766D-02 3.98772D-02 -8.48152D-03 -1.06380D-01 -2.68961D-01 3.46834D-02
47 -1.54406D-01 7.43202D-01 -1.02164D-01 -2.02074D-01 9.40474D-02 -2.67237D-01 -5.63883D-02 2.61277D-01 2.19809D-01 -6.78464D-03
48 9.77874D-01 8.32064D-01 3.15683D-02 -1.51398D-01 5.65651D-02 -5.30163D-01 -2.75674D-01 1.41633D-01 2.32768D-01 1.15415D-01
49 3.20817D-02 1.58202D-01 1.05011D-02 -1.37554D-02 -2.01964D-02 -5.84491D-02 4.65071D-02 9.97544D-02 1.30061D-01 -8.28063D-02
50 8.13654D-02 -3.37583D-01 9.65381D-02 8.58512D-02 -2.60889D-02 1.71649D-01 3.11356D-03 -8.02371D-02 -5.67450D-02 2.91065D-02
51 -1.27012D-01 -1.07761D-01 3.08264D-03 2.57241D-02 1.13733D-02 1.15274D-01 1.13098D-01 -2.01948D-02 -2.26000D-02 -6.99463D-02
52 -6.20470D-01 3.50034D-01 -4.65555D-01 -5.40262D-02 8.38927D-02 -3.87279D-01 -5.83457D-03 2.20036D-01 3.00310D-01 -7.36781D-02
53 -4.03969D-01 -1.67285D-01 -8.23144D-02 -1.03015D-02 9.99799D-02 1.67507D-02 2.96524D-02 -8.89215D-02 -1.06144D-01 3.81329D-03
54 -2.99354D-01 -6.03218D-01 2.24084D-01 4.25190D-02 -1.24720D-01 3.63823D-01 1.29917D-01 -1.70515D-01 -2.25604D-01 -1.99421D-02
55 9.19628D-02 1.55781D-02 4.19662D-02 -5.66210D-02 3.71869D-02 -5.53025D-02 -8.04867D-02 1.39666D-01 2.94964D-01 -1.68198D-03
56 -8.80630D-02 6.75965D-02 -1.32688D-01 1.97688D-01 7.52564D-02 3.55850D-02 -6.33424D-02 5.06238D-01 5.51262D-01 -1.08102D-01
57 -1.34709D-01 -4.35098D-02 -4.76918D-02 1.04557D-01 -5.05496D-02 1.01462D-01 2.91993D-01 9.54904D-02 2.92676D-01 -1.63897D-01
58 3.33650D-02 -6.05784D-02 1.13148D-01 -7.14633D-02 -2.76611D-02 -2.67514D-02 -3.88910D-03 -2.56674D-01 -3.54144D-01 1.05976D-01
59 1.27964D-02 -1.40897D-02 4.41418D-02 -8.30149D-02 -2.83755D-02 5.42808D-04 3.97684D-02 -2.66947D-01 -3.58478D-01 8.00016D-02
60 1.85245D-02 1.00124D-02 2.36121D-02 -7.76803D-03 3.18404D-02 -5.16593D-02 -1.27006D-01 -1.37607D-01 -2.26990D-01 1.25062D-01
61 -5.14165D-02 -2.75521D-02 1.36784D-02 2.67569D-02 -1.59683D-02 -1.20365D-02 6.48112D-02 -1.20545D-01 -8.49105D-02 1.17295D-02
62 4.22358D-02 -4.24637D-02 9.20221D-02 -1.02771D-01 -3.99629D-02 -1.24276D-04 2.81636D-02 -1.90802D-01 -2.03526D-01 3.10405D-02
63 1.65759D-02 -7.87063D-04 1.37880D-02 -7.80232D-03 -7.93616D-04 -3.32149D-02 -1.15450D-01 1.20703D-02 -5.57536D-02 4.48536D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 1.37822D+01
42 1.59521D+01 2.31189D+01
43 -2.67825D-01 -1.98148D-01 1.50981D+01
44 -2.24740D+00 -4.45285D+00 -1.04366D+01 1.65446D+01
45 -4.62524D+00 -3.60986D+00 -9.56101D+00 1.55679D+01 1.89981D+01
46 2.80750D-02 5.96103D-02 -3.01034D-02 6.30917D-02 1.07356D-01 4.50790D+01
47 -7.68588D-02 -7.99317D-02 8.63095D-02 -1.01540D-01 -1.36114D-01 -1.96303D+01 3.70652D+01
48 -3.33461D-02 -4.45457D-02 1.44082D-01 -6.78160D-02 -1.26614D-01 -1.68421D-01 1.26080D+01 4.59082D+01
49 -5.24741D-02 -8.10902D-02 2.99016D-02 -5.26234D-02 -6.77870D-02 -2.49164D+01 1.37831D+01 -2.54590D+00 2.69476D+01
50 3.62587D-02 3.76595D-02 -2.41989D-02 3.33988D-02 4.41121D-02 1.35827D+01 -1.50695D+01 5.75503D-01 -1.84975D+01 1.63378D+01
51 -6.46524D-03 -1.96338D-02 -2.76915D-02 2.15601D-03 1.39572D-02 -2.85512D+00 6.55107D-01 -8.58768D+00 1.79379D+00 9.62893D-01
52 -7.32264D-02 -1.21240D-01 9.13649D-02 -1.10129D-01 -1.51000D-01 -9.30089D+00 5.12083D+00 3.74320D+00 -1.51076D+00 4.21082D+00
53 2.70062D-02 3.58713D-02 -4.49047D-02 4.99995D-02 5.94088D-02 5.10197D+00 -1.51100D+01 -1.28104D+01 3.59889D+00 -2.61793D+00
54 4.71840D-02 6.46424D-02 -1.23946D-01 9.64396D-02 1.35330D-01 4.55333D+00 -1.28661D+01 -2.42389D+01 2.30781D+00 -2.13941D+00
55 -5.60102D-02 -1.27380D-01 3.48197D-02 -4.48802D-02 -5.79564D-02 4.39632D-01 -1.76050D-01 1.85151D-02 -2.30889D-01 8.80442D-02
56 -1.28357D-01 -1.94605D-01 1.92808D-01 -2.41358D-01 -2.48308D-01 -5.87343D-01 6.30649D-01 3.36556D-01 3.56976D-01 -2.29376D-01
57 -5.12262D-02 -1.54267D-01 -1.22196D-01 -2.90051D-02 -6.29334D-02 2.70001D-02 -7.08688D-02 -2.40471D-01 -9.68161D-03 2.60500D-02
58 1.13595D-01 2.00520D-01 -8.57232D-02 1.06166D-01 1.07359D-01 -1.68296D-01 9.71287D-02 1.08253D-02 1.58107D-01 -8.37168D-02
59 8.74081D-02 1.44981D-01 -1.33073D-01 1.43266D-01 1.54035D-01 2.18335D-01 -2.42363D-01 -1.27913D-01 -1.43171D-01 9.09489D-02
60 7.89317D-02 1.55208D-01 1.87543D-02 4.14445D-02 5.27887D-02 -1.57439D-02 1.26304D-01 1.35273D-01 6.53469D-02 -5.19536D-02
61 4.19507D-02 7.67222D-02 -9.15831D-02 6.88759D-02 5.01173D-02 -2.45903D-01 1.55634D-01 1.13241D-02 1.72765D-01 -8.41408D-02
62 3.94004D-02 6.19603D-02 -8.36903D-02 9.74544D-02 1.00216D-01 3.88441D-01 -3.61982D-01 -2.29066D-01 -2.46087D-01 1.51931D-01
63 2.32301D-04 2.44107D-02 6.39982D-02 -1.34238D-02 -4.50530D-03 3.48718D-02 8.99949D-04 6.78870D-02 -2.65357D-02 1.12272D-02
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 7.19914D+00
52 3.60649D+00 9.44761D+00
53 -2.88187D+00 -8.53745D+00 1.63833D+01
54 1.24309D+00 -6.53647D+00 1.64260D+01 2.49047D+01
55 -3.90067D-02 -1.10095D-01 5.89168D-02 -3.65154D-02 6.02240D+01
56 3.09764D-02 1.34187D-01 -2.45026D-01 -2.80039D-01 -2.63177D+00 1.68946D+01
57 8.34779D-02 1.92539D-02 2.07016D-02 8.70084D-02 9.60409D+00 -1.44500D+00 5.07620D+01
58 2.14064D-02 1.81721D-02 -2.01752D-03 3.53743D-02 -1.53280D+01 6.22730D-01 -1.04231D+01 1.74236D+01
59 -1.00812D-02 -4.61217D-02 8.93283D-02 1.05343D-01 1.17194D+00 -5.31633D+00 1.29749D+00 -1.04156D+00 1.93210D+00
60 -3.45955D-02 -8.46830D-03 -6.66381D-02 -1.28338D-01 -1.04968D+01 8.92528D-01 -2.90403D+01 1.46476D+01 -1.38579D+00 3.19644D+01
61 2.56295D-02 5.35739D-02 -5.30598D-02 -1.93763D-02 -3.43988D+01 1.22440D+00 -3.52245D-01 -4.63568D+00 3.41969D-01 -3.97584D+00
62 -1.81989D-02 -8.20180D-02 1.59599D-01 2.10828D-01 1.91506D+00 -5.32929D+00 4.29840D-01 2.43284D-01 1.68122D+00 -1.18372D-02
63 -3.55031D-02 -9.98444D-03 -8.91523D-03 -2.73986D-02 -1.76119D-01 6.94759D-02 -8.75862D+00 -5.50971D+00 2.63953D-01 8.92308D-02
61 62 63
----- ----- ----- ----- -----
61 4.04664D+01
62 -1.91814D+00 1.94799D+00
63 2.68379D+00 -2.45692D-01 8.47106D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -100.22 -62.37 -29.24 -9.54 22.17 30.11
1 -0.07999 -0.00104 -0.00241 -0.00105 0.00908 -0.00833
2 -0.00088 0.00331 -0.04026 -0.03055 0.08367 0.02158
3 0.03123 -0.03541 -0.03044 -0.01857 -0.01456 -0.03857
4 -0.06687 0.00981 -0.00797 -0.00592 0.00331 -0.01627
5 -0.00388 0.00268 -0.02031 -0.03938 0.06036 0.01388
6 0.02220 -0.04236 -0.02733 -0.01661 -0.01160 -0.03476
7 -0.06806 0.00863 -0.00718 -0.00634 0.00323 -0.01757
8 -0.00480 0.00313 0.01231 -0.03865 0.06476 -0.01694
9 -0.00018 -0.05802 -0.01848 -0.01049 -0.00371 -0.02366
10 -0.05033 0.02621 -0.01190 -0.01256 -0.00395 -0.02785
11 -0.00747 0.00101 0.04080 -0.05360 0.03520 -0.02169
12 -0.00967 -0.06925 -0.01469 -0.00786 -0.00091 -0.01792
13 -0.04941 0.02645 -0.01041 -0.01272 -0.00374 -0.02904
14 -0.00755 -0.00088 0.06763 -0.05581 0.03970 -0.04179
15 -0.02457 -0.08545 -0.00794 -0.00309 0.00422 -0.00900
16 -0.03299 0.04097 -0.01974 -0.01844 -0.01189 -0.03593
17 -0.00674 0.00240 0.03494 -0.06702 -0.00029 0.00011
18 0.00253 -0.05886 -0.01956 -0.01140 -0.00494 -0.02369
19 -0.03308 0.03956 -0.02152 -0.01859 -0.01207 -0.03507
20 -0.00462 0.00350 -0.00269 -0.06638 -0.00607 0.02310
21 0.02170 -0.04262 -0.02932 -0.01771 -0.01277 -0.03637
22 -0.04855 0.02250 -0.01569 -0.01192 -0.00386 -0.02446
23 -0.00552 0.00214 -0.02839 -0.05399 0.02659 0.03320
24 0.03020 -0.03583 -0.03238 -0.02018 -0.01523 -0.04064
25 -0.01844 0.05658 -0.02860 -0.02544 -0.02221 -0.04924
26 0.00149 0.00358 -0.01690 -0.07808 -0.04480 0.03306
27 0.03145 -0.03274 -0.03483 -0.02301 -0.02098 -0.04523
28 -0.00473 0.05895 -0.06081 -0.02676 -0.02930 -0.04760
29 0.00370 0.00302 -0.02063 -0.08208 -0.05679 0.03478
30 0.03295 -0.02989 -0.04132 -0.01296 0.00604 -0.04934
31 -0.01305 0.06688 -0.01812 -0.03120 -0.02674 -0.06130
32 -0.00216 0.00371 0.00341 -0.08706 -0.06455 0.03126
33 0.02512 -0.03968 -0.02806 -0.02550 -0.03221 -0.03851
34 -0.02476 0.05554 -0.01339 -0.02503 -0.01899 -0.05063
35 0.00988 0.00133 -0.04658 -0.07587 -0.04388 0.03860
36 0.04278 -0.02032 -0.03857 -0.03223 -0.04235 -0.05482
37 -0.04681 0.02031 -0.01694 -0.01154 -0.00290 -0.02108
38 -0.00350 -0.00066 -0.06421 -0.05905 0.03075 0.07064
39 0.03782 -0.01736 -0.04182 -0.02780 -0.02136 -0.05188
40 -0.05001 0.01096 0.00310 -0.00401 0.00123 -0.03203
41 -0.00114 -0.00073 -0.08332 -0.05732 0.05338 0.08586
42 0.03850 -0.01132 -0.03926 -0.03353 -0.04115 -0.05714
43 -0.04225 0.02792 -0.03776 -0.01834 -0.00627 -0.00742
44 -0.00088 -0.00302 -0.07070 -0.06493 0.01228 0.08507
45 0.03888 -0.00857 -0.05178 -0.02768 -0.00698 -0.05550
46 -0.01473 0.05300 -0.02991 -0.02355 -0.02128 -0.04760
47 -0.00193 -0.00387 0.07500 -0.08438 -0.02919 0.00279
48 -0.00727 -0.06334 -0.01402 -0.00861 -0.00062 -0.01740
49 -0.00955 0.04390 -0.00272 -0.02567 -0.01335 -0.04761
50 0.00363 -0.01675 0.11173 -0.08714 -0.01950 0.00404
51 -0.01933 -0.07094 0.00166 -0.01372 -0.01448 -0.00590
52 -0.00668 0.06902 -0.06443 -0.02445 -0.03511 -0.05581
53 -0.00328 0.00123 0.06931 -0.09404 -0.05955 0.00575
54 -0.00302 -0.06101 -0.02380 -0.00118 0.01798 -0.02279
55 -0.09905 -0.01481 -0.00091 0.00109 0.01007 -0.00638
56 0.01133 0.00778 0.01736 -0.02644 0.10358 -0.04367
57 -0.01438 -0.06852 -0.01442 -0.00642 0.00025 -0.01683
58 -0.12077 -0.03162 0.00368 0.00678 0.01708 0.00326
59 0.03438 0.03982 0.00886 -0.01474 0.12325 -0.02442
60 0.00088 -0.05672 -0.01742 -0.00974 -0.00132 -0.02277
61 -0.09520 -0.01376 -0.00064 0.00014 0.01097 -0.00958
62 0.01505 -0.01359 0.03053 -0.03019 0.11249 -0.08201
63 -0.04038 -0.08932 -0.00839 -0.00018 0.00651 -0.00661
7 8 9 10 11 12
Frequency 55.92 60.33 64.73 94.82 123.91 135.85
1 0.00020 0.00225 -0.00795 0.00513 -0.01594 0.04614
2 -0.00410 -0.00277 -0.02177 -0.01466 0.08172 0.03471
3 -0.00025 -0.01120 -0.00932 -0.00459 -0.01370 0.01982
4 0.00144 -0.00181 -0.00678 0.00545 -0.01166 0.04148
5 -0.00527 0.00608 -0.01133 -0.03725 0.08824 0.03401
6 -0.00063 -0.00858 -0.01024 -0.00530 -0.01484 0.02100
7 0.00200 -0.00095 -0.00676 0.00607 -0.00870 0.03608
8 -0.00667 0.01449 -0.00371 -0.03749 0.08793 0.02539
9 -0.00169 -0.00361 -0.01095 -0.00573 -0.01616 0.01804
10 0.00248 -0.00365 -0.00355 0.00972 -0.00716 0.04243
11 -0.00283 0.00745 0.00664 -0.03883 0.09768 0.02565
12 -0.00274 -0.00172 -0.01295 -0.00643 -0.01747 0.01923
13 0.00239 -0.00371 -0.00270 0.01125 -0.00774 0.04305
14 0.00201 0.00045 0.01634 -0.01740 0.09814 0.02129
15 -0.00331 -0.00044 -0.01539 -0.00795 -0.02079 0.02241
16 0.00648 -0.00733 -0.00253 0.00759 -0.00515 0.03132
17 -0.00841 0.01019 0.00002 -0.05049 0.06162 0.01866
18 0.00069 -0.00407 -0.01242 -0.00759 -0.01693 0.01838
19 0.00605 -0.00593 -0.00258 0.00870 -0.00394 0.02860
20 -0.01245 0.02826 0.00028 -0.07479 0.01459 0.00668
21 0.00039 -0.00942 -0.01091 -0.00754 -0.01262 0.01165
22 0.00691 -0.00230 -0.00506 0.00792 -0.00723 0.03635
23 -0.00326 0.01109 -0.00056 -0.04971 0.05603 0.02430
24 0.00148 -0.01005 -0.01005 -0.00374 -0.00866 0.01207
25 -0.01052 -0.01415 0.00123 0.01082 0.00292 0.01257
26 -0.02783 0.07135 0.00070 -0.12361 -0.10796 -0.03757
27 -0.01090 -0.01297 -0.00885 -0.00802 -0.01335 -0.00030
28 0.02575 0.00735 -0.00013 -0.00257 -0.05276 0.04978
29 -0.03554 0.08481 0.00064 -0.14183 -0.14503 -0.05417
30 0.02612 -0.03699 -0.00945 0.03079 0.05601 0.06095
31 -0.04031 -0.03143 0.00486 0.01708 0.03546 -0.01935
32 -0.07654 0.07640 0.00274 -0.14995 -0.13196 -0.10734
33 -0.02500 0.00313 -0.01005 -0.02988 -0.05277 -0.02660
34 -0.02625 -0.02435 0.00178 0.01829 0.02915 -0.00349
35 0.01419 0.08906 -0.00163 -0.13517 -0.15344 0.01026
36 -0.03951 -0.00645 -0.00521 -0.02377 -0.04034 -0.04166
37 0.00774 -0.00263 -0.00445 0.01131 -0.01354 0.04190
38 0.01438 -0.00994 0.01279 0.01512 0.00551 0.00520
39 0.01060 -0.00668 -0.01007 0.02085 0.03266 -0.02459
40 -0.01624 -0.00793 -0.00953 -0.04426 -0.02228 0.08261
41 -0.05000 -0.12610 0.03436 0.02300 -0.02814 -0.00906
42 0.07201 0.08232 -0.02211 0.04760 0.06345 -0.03771
43 0.03545 0.00510 0.00088 0.07188 -0.01329 0.00811
44 0.09305 0.08414 0.00471 0.06743 -0.01013 0.00595
45 -0.04456 -0.09185 0.00281 0.01699 0.04929 -0.05161
46 0.01290 -0.01615 -0.00090 -0.01180 -0.01451 -0.01107
47 -0.00650 -0.01595 -0.00773 0.01701 0.00880 -0.00080
48 -0.00449 0.00085 -0.01349 0.00342 -0.01522 0.04541
49 0.09445 -0.06864 -0.00973 -0.02088 -0.04437 -0.02328
50 0.09955 -0.08501 -0.02082 0.00882 -0.03021 -0.01444
51 -0.05491 0.02050 -0.01576 0.07407 -0.02575 0.08439
52 -0.06014 0.02699 0.01056 -0.02310 0.00141 -0.04569
53 -0.10753 0.02679 -0.00273 0.08801 -0.00107 -0.01003
54 0.04770 -0.01641 -0.01386 -0.05855 0.00007 0.03983
55 0.00036 0.00242 -0.00819 0.00389 0.00866 -0.03423
56 -0.00996 0.02583 -0.00505 0.00542 -0.01173 -0.00938
57 -0.00275 -0.00145 -0.01146 -0.00780 -0.00772 -0.01985
58 -0.00258 0.00488 -0.01675 0.00253 0.02387 -0.10024
59 -0.02721 0.02048 -0.17400 0.02607 -0.06234 -0.02742
60 -0.00217 -0.00285 -0.01375 -0.00561 -0.02016 0.01783
61 0.00095 0.00310 0.00011 0.00543 0.00420 -0.02929
62 0.00516 0.04007 0.16481 0.02667 -0.06369 -0.01880
63 -0.00488 0.00155 -0.01039 -0.01101 0.01127 -0.09521
13 14 15 16 17 18
Frequency 182.16 183.28 193.38 289.64 317.07 320.50
1 0.00805 0.00917 0.01698 -0.01110 -0.08863 0.02250
2 -0.09193 0.20055 -0.02901 -0.10656 -0.05046 0.02641
3 -0.02491 -0.00754 0.00066 0.00481 0.04467 0.01049
4 0.01110 0.00687 0.01149 -0.00280 -0.04390 0.02160
5 -0.05585 0.12260 -0.01807 -0.06783 -0.02740 0.01257
6 -0.02521 -0.00751 0.00289 0.00004 0.02136 0.00908
7 0.01693 0.00261 0.01153 -0.00539 -0.04866 0.01191
8 -0.01746 -0.00211 0.00149 -0.12856 0.00954 0.00466
9 -0.02481 -0.01106 0.01135 -0.00753 -0.02448 0.02092
10 0.02032 -0.00139 0.00614 -0.00491 -0.01102 -0.01314
11 0.02376 -0.12619 0.02125 -0.06493 0.03828 -0.01043
12 -0.02078 -0.01145 0.01352 -0.00447 -0.04465 0.02066
13 0.02182 -0.00632 0.00689 -0.00698 -0.00996 -0.01544
14 0.04018 -0.21190 0.03606 -0.10219 0.06908 -0.01754
15 -0.02001 -0.01231 0.01914 -0.00166 -0.08282 0.05317
16 0.01474 0.00449 0.00086 0.00163 0.02817 -0.04180
17 0.03468 -0.07817 0.01176 0.07895 0.00134 -0.00544
18 -0.02116 -0.01044 0.01639 -0.00146 -0.02802 -0.00366
19 0.01854 0.00692 -0.00005 0.00539 0.03403 -0.02687
20 0.03373 0.01133 -0.00608 0.10272 -0.00774 -0.00051
21 -0.02581 -0.00865 0.00224 0.00231 0.03142 0.01295
22 0.01410 0.00912 0.01134 0.00692 0.00436 0.02605
23 -0.01842 0.08764 -0.01588 0.07618 -0.01256 -0.00371
24 -0.02334 -0.00296 -0.00427 0.00423 0.05195 0.00262
25 0.02088 -0.01374 -0.06916 0.00011 0.07974 -0.04681
26 0.08269 0.02400 -0.00914 -0.06521 -0.00018 0.01084
27 -0.02236 -0.02113 -0.04024 -0.00636 0.06100 0.00587
28 0.02893 -0.11210 -0.53886 -0.09020 -0.05847 0.01313
29 0.09742 0.03255 0.01259 -0.13101 0.01099 0.01208
30 -0.05865 -0.09191 -0.32471 0.11800 -0.03638 0.03004
31 0.01767 0.00295 0.06789 0.03770 0.16004 -0.07864
32 0.10941 0.11307 0.40538 -0.11867 0.15075 -0.04059
33 -0.00333 0.02748 0.15288 -0.06990 0.10722 -0.00707
34 0.01842 0.02685 0.13641 0.04285 0.14167 -0.07297
35 0.08417 -0.06101 -0.44509 -0.13142 -0.15035 0.07266
36 -0.00097 -0.02296 -0.02610 -0.07237 0.11183 -0.01018
37 0.01210 0.00331 0.01377 0.00901 0.02482 0.07689
38 -0.01446 0.01710 -0.00105 0.03360 0.00526 -0.00884
39 0.03571 0.02406 -0.00041 0.01196 0.02063 0.00638
40 -0.04031 0.03698 -0.00195 0.05432 0.08818 0.07902
41 0.01022 -0.03406 0.00666 -0.00995 0.00665 -0.00853
42 0.04829 0.04171 0.00388 0.01617 -0.01835 0.00555
43 0.05522 -0.04227 0.03247 -0.04090 -0.01326 0.10440
44 -0.04148 -0.03562 0.01171 0.00068 0.03116 -0.01404
45 0.09483 0.03921 0.00130 0.00464 -0.03517 0.03237
46 -0.04521 -0.00437 0.01232 -0.01021 -0.00367 -0.04865
47 -0.00180 -0.02173 0.00078 0.03499 -0.01082 0.00416
48 0.00883 -0.00663 0.01250 0.00013 -0.03513 -0.05880
49 -0.05349 0.02971 0.00861 -0.03860 -0.00748 -0.04690
50 -0.01024 0.02733 -0.00622 -0.00667 -0.01168 0.00428
51 0.03943 0.04313 -0.00880 -0.03666 0.02127 -0.11146
52 -0.10593 -0.04782 0.03027 0.01232 -0.07778 -0.02839
53 -0.05314 0.01005 -0.00634 -0.00337 -0.02453 0.01677
54 0.02597 -0.04941 0.02609 0.04002 -0.05386 -0.06119
55 0.01440 0.00611 -0.00648 0.00220 -0.02995 -0.00995
56 -0.00126 0.00027 -0.00055 -0.03547 0.00193 0.00170
57 -0.03452 -0.01202 0.00272 -0.00866 -0.00252 0.03899
58 0.00972 0.00865 -0.02731 0.01348 0.03120 -0.03951
59 0.01277 -0.01283 0.00124 0.03854 -0.00172 -0.00182
60 -0.03117 -0.01428 0.01494 -0.01110 -0.03962 0.05709
61 0.01560 0.00668 -0.00510 0.00537 -0.03639 -0.00870
62 0.00765 0.01750 -0.00404 0.03861 -0.00363 -0.00242
63 -0.04514 -0.00957 -0.02103 -0.00028 0.07752 0.02206
19 20 21 22 23 24
Frequency 347.47 357.46 375.82 470.89 478.06 541.02
1 0.03966 -0.07654 0.01295 0.02058 0.00532 -0.08689
2 -0.01383 -0.00466 -0.18773 0.12563 -0.15334 -0.15462
3 -0.05662 -0.02229 0.01715 -0.02479 -0.07472 -0.01577
4 -0.00034 -0.04498 0.01248 0.00019 -0.00980 -0.05648
5 0.00012 -0.00016 -0.09067 0.02231 -0.05357 -0.06498
6 -0.03763 -0.04022 0.01892 -0.01711 -0.06524 -0.03186
7 -0.01160 -0.06020 0.01923 -0.00108 -0.01250 -0.03482
8 -0.00802 0.00624 -0.00258 -0.05135 -0.00039 0.12984
9 0.02356 -0.03832 0.01264 0.00031 -0.00697 -0.01350
10 0.03568 -0.05306 0.03116 0.02047 -0.05577 -0.04676
11 -0.00789 0.01076 0.08664 0.01884 0.05525 -0.07847
12 -0.01259 -0.02449 0.00616 -0.00533 0.02392 -0.02632
13 0.03392 -0.05089 0.03733 0.02591 -0.04977 -0.05381
14 -0.02422 0.01531 0.18504 0.12035 0.15454 -0.21555
15 -0.05492 -0.06053 0.00892 -0.02100 0.04746 -0.06917
16 0.04845 -0.00006 0.01940 0.01018 -0.07171 -0.00096
17 0.01959 -0.00066 -0.03759 -0.02652 -0.09334 -0.00767
18 -0.02551 0.01532 -0.00533 -0.00861 0.01391 -0.00352
19 0.04577 -0.00453 0.00926 0.02241 -0.05765 0.01747
20 0.03551 -0.00083 0.00037 -0.14904 0.00195 0.03731
21 -0.07363 -0.00624 0.00311 -0.04800 -0.03663 -0.02122
22 0.00164 0.01548 0.00658 0.00145 -0.01258 -0.01291
23 0.02261 -0.00111 0.03671 -0.02785 0.09656 -0.06112
24 -0.05632 -0.01107 0.01911 -0.01330 -0.06687 0.00139
25 0.06069 -0.08874 -0.08750 0.03804 0.06524 0.02302
26 -0.00150 0.00722 0.00592 0.01059 -0.00397 -0.00268
27 -0.08850 -0.05882 -0.05740 -0.06236 0.03923 -0.04226
28 0.04156 -0.00007 -0.03605 0.12847 0.05421 -0.00688
29 -0.01698 0.00438 0.00342 0.08194 -0.00345 -0.02874
30 -0.05648 -0.00820 -0.02602 -0.19944 0.03293 0.01127
31 0.06929 -0.18393 -0.19114 -0.00602 0.19904 0.03186
32 -0.01461 -0.09807 -0.07483 0.07295 0.05786 -0.03031
33 -0.10422 -0.06302 -0.03953 0.01198 -0.01431 -0.06722
34 0.06914 -0.12946 -0.11236 -0.00572 0.07301 0.03851
35 -0.01577 0.12184 0.09348 0.07699 -0.07350 -0.02635
36 -0.09491 -0.13327 -0.15284 0.01048 0.17866 -0.06445
37 -0.00788 0.05353 -0.01447 -0.00000 0.02083 -0.00004
38 -0.00184 -0.00664 0.04019 0.03616 0.04894 -0.01136
39 -0.02355 0.00755 0.03656 0.04310 -0.03848 0.05232
40 -0.03940 0.06252 0.03730 0.06767 0.03035 0.05499
41 -0.00684 -0.00174 0.01127 0.00995 -0.02789 0.01910
42 -0.00266 -0.00143 0.03144 0.02862 0.01104 0.00410
43 0.01320 0.06709 -0.08687 -0.07013 0.02063 -0.02815
44 -0.01399 -0.01362 0.00238 0.01700 -0.01035 0.02586
45 0.00311 0.02357 0.02103 0.01358 0.01927 0.00222
46 0.02078 0.03209 0.02413 -0.03567 -0.03079 -0.00958
47 -0.00277 0.00065 -0.04068 0.03956 -0.04669 0.00793
48 -0.00448 0.04373 -0.03100 0.02064 0.03400 0.01076
49 0.01675 0.02929 0.04431 -0.05624 0.02246 -0.01316
50 -0.00860 -0.00224 -0.01570 0.01539 0.02594 0.00956
51 0.02800 0.06132 0.01945 -0.04985 0.01972 -0.00348
52 -0.00953 0.04663 -0.01907 0.02033 0.02694 0.00922
53 -0.01267 0.00558 0.00244 0.01346 0.00907 0.00567
54 -0.01023 0.04652 -0.08662 0.07006 0.01246 0.02544
55 -0.04504 -0.04216 0.01327 -0.00444 0.00825 0.03912
56 -0.00397 0.00036 -0.00047 -0.01772 0.00002 0.06941
57 0.07957 -0.02659 0.01117 0.00304 0.00531 0.02351
58 -0.05818 0.02643 -0.00729 -0.00214 -0.01099 -0.00896
59 0.00354 -0.00124 0.00463 0.00666 0.00235 -0.02642
60 0.08873 -0.07155 0.02549 0.00294 0.01685 0.05501
61 -0.04634 -0.05128 0.01629 -0.00367 0.00979 0.04504
62 0.00151 0.00095 -0.00472 0.00654 -0.00217 -0.02699
63 0.10601 0.05823 -0.01335 0.00733 -0.01876 -0.04298
25 26 27 28 29 30
Frequency 547.80 658.88 668.43 717.72 740.87 758.12
1 0.11167 -0.01982 -0.15127 -0.02552 0.00879 -0.02682
2 -0.17441 0.10945 -0.13525 -0.16704 -0.03048 -0.24922
3 0.01311 0.03523 0.09112 0.03904 0.09124 0.00881
4 0.06614 -0.03756 -0.05181 -0.03353 -0.00981 0.01562
5 -0.06138 0.04843 -0.00318 -0.03181 -0.00181 0.00881
6 0.04193 0.04247 0.03946 0.04541 0.10148 -0.01027
7 0.05559 -0.03650 -0.03983 -0.03673 0.00831 0.02353
8 0.08725 -0.04493 0.00070 0.03667 0.00267 0.08055
9 0.03650 0.05863 -0.02153 0.06530 0.00799 -0.03283
10 0.07225 -0.01848 0.00723 -0.03434 0.07550 0.00052
11 -0.04230 0.04694 0.00561 -0.03101 -0.00390 0.00928
12 0.04589 0.05974 -0.06066 0.05860 -0.05069 -0.01952
13 0.06578 -0.01661 0.01791 -0.04351 0.07447 -0.01329
14 -0.08764 0.10362 0.14106 -0.17363 0.01059 -0.24735
15 0.09829 0.05276 -0.16942 0.05198 -0.03096 0.00631
16 0.00099 -0.01065 0.05613 0.00769 -0.02608 -0.01292
17 -0.06295 -0.03507 -0.11031 0.09352 -0.01199 0.04182
18 0.01184 0.04832 -0.00042 0.05001 -0.10549 -0.01749
19 0.00793 0.02092 0.08001 0.00099 -0.05395 -0.00278
20 0.02703 0.08231 -0.00440 -0.10059 -0.00095 -0.03582
21 -0.01266 -0.02842 0.04795 -0.00533 -0.03338 0.00019
22 0.01007 -0.03874 0.03007 -0.03113 -0.10853 0.02543
23 0.01464 -0.03777 0.10825 0.09049 0.02606 0.03971
24 0.00068 0.02708 0.05748 0.01540 0.02900 0.00441
25 0.01666 0.06054 0.00080 0.03406 -0.01187 -0.00336
26 -0.00175 0.00904 0.00004 -0.01637 0.00043 -0.00842
27 -0.02118 -0.09621 -0.00569 -0.05425 -0.01496 0.00488
28 -0.01222 0.00787 -0.04167 0.12751 0.00421 0.04368
29 -0.01989 -0.03152 0.00328 0.06043 0.00269 0.02838
30 0.01189 -0.01301 -0.03470 -0.19849 -0.01214 -0.06721
31 0.02279 0.07559 -0.12035 -0.00309 0.01527 -0.01967
32 -0.01759 -0.02821 -0.02461 0.06152 0.00477 0.02888
33 -0.03715 -0.13332 0.06163 0.02664 -0.03323 0.04120
34 0.02909 0.08483 0.00697 -0.01605 -0.02009 -0.02592
35 -0.02241 -0.02982 0.03277 0.06256 0.00088 0.02818
36 -0.03882 -0.12479 -0.13958 0.01780 0.02134 0.04114
37 -0.00450 -0.01372 0.00650 -0.00449 -0.04793 0.00412
38 0.01123 -0.06687 -0.02099 0.02712 -0.00818 -0.05975
39 -0.00557 0.05075 -0.03196 -0.04292 -0.00191 0.05179
40 -0.01365 0.01443 -0.05705 -0.00445 0.03981 -0.00794
41 0.00217 0.01093 -0.00383 -0.02616 -0.03937 0.02935
42 0.00950 -0.02628 -0.01794 -0.01408 -0.04587 -0.00028
43 -0.01647 0.02293 0.03514 0.03280 0.04816 -0.00546
44 -0.00307 0.02323 -0.02478 -0.00774 0.03509 0.00677
45 0.00182 -0.00709 -0.02380 0.01573 0.04810 -0.02683
46 -0.04579 -0.04090 -0.02372 0.04421 -0.01901 -0.05158
47 -0.01366 -0.06540 0.02028 0.02219 0.01211 -0.05639
48 0.02118 0.03193 0.02184 -0.01178 -0.03998 0.01848
49 -0.02226 0.02010 -0.03961 0.01520 -0.01845 0.00733
50 0.02026 0.00835 0.00795 -0.02994 0.03525 0.02651
51 -0.04748 -0.02476 -0.04310 -0.00739 0.05536 0.00652
52 0.00985 -0.00203 -0.00446 -0.03295 0.05673 0.02491
53 0.02383 0.02537 0.02380 -0.00193 -0.03846 0.00687
54 0.01863 -0.02423 0.04168 -0.02613 0.01788 -0.00672
55 -0.05294 -0.00486 0.01551 -0.01166 0.00548 0.00379
56 0.04487 -0.03862 0.00050 -0.00271 -0.00228 -0.15890
57 -0.03699 0.00223 0.01045 0.01571 0.00370 -0.01697
58 0.01644 0.04069 0.00315 0.04764 0.00612 -0.02440
59 -0.01538 0.01043 -0.00019 0.00095 0.00019 0.04855
60 -0.09438 -0.01930 0.02582 -0.01465 0.01005 0.00758
61 -0.07265 -0.00264 0.02341 -0.01328 0.01154 0.01735
62 -0.01438 0.01180 -0.00182 0.00347 -0.00010 0.04663
63 0.05106 -0.04539 -0.01199 -0.04862 -0.00220 0.02650
31 32 33 34 35 36
Frequency 790.23 794.83 810.85 842.72 914.69 947.50
1 -0.06810 -0.01628 -0.04978 0.00853 0.03033 0.04288
2 0.13614 0.00090 0.01290 0.00520 -0.01650 -0.21126
3 0.06792 0.03258 0.14963 -0.01879 -0.07461 0.05942
4 -0.02164 0.01811 0.04310 -0.00901 0.01235 0.09150
5 -0.01030 -0.00986 0.00164 0.00089 0.00181 0.03348
6 0.03907 0.01258 0.09329 -0.00842 -0.06290 0.03360
7 -0.01564 0.01689 0.02646 -0.02742 0.01014 0.05046
8 -0.00345 -0.07975 0.01103 0.00048 -0.00186 -0.03206
9 -0.01493 -0.03121 -0.04051 0.04453 0.00394 -0.08437
10 0.01250 -0.02057 -0.10326 0.01695 -0.05146 -0.06997
11 0.01024 -0.00864 0.00932 -0.00030 0.00381 0.03761
12 -0.03870 -0.00567 0.00715 0.00077 0.04058 -0.06225
13 0.00570 -0.02257 -0.10950 0.01730 -0.05364 -0.08620
14 -0.12805 0.01481 0.02225 0.00239 -0.00052 -0.17847
15 -0.08857 0.04753 0.12290 -0.01881 0.08174 -0.02137
16 0.01730 -0.02290 -0.06142 -0.01488 0.01812 -0.03291
17 0.07488 0.07914 -0.03104 0.00033 -0.00179 -0.01294
18 -0.01082 -0.00978 0.00332 -0.03688 0.05676 -0.03531
19 0.02959 -0.00717 -0.01558 -0.00167 0.07648 -0.01144
20 -0.00302 -0.03831 0.01653 0.00149 -0.00285 0.00417
21 0.01943 0.00166 0.01888 -0.00104 0.04867 0.01706
22 -0.00367 0.02328 0.02293 0.03305 0.06414 0.04948
23 -0.06863 0.08494 -0.03095 -0.00295 -0.00509 -0.01857
24 0.02328 0.01639 0.05043 -0.00140 -0.00591 0.01019
25 0.00992 0.01116 0.05558 -0.00641 0.02580 0.00975
26 -0.00096 -0.01417 0.00227 -0.00061 -0.00187 -0.00122
27 -0.00123 -0.02019 -0.09037 0.00936 0.01278 -0.01721
28 -0.01645 0.07521 0.04602 -0.00649 -0.04641 0.02013
29 0.00321 0.03698 -0.00597 -0.00157 0.00332 0.00417
30 -0.02420 -0.11377 -0.06833 0.01090 -0.03529 -0.02684
31 -0.05806 -0.00382 0.07345 0.00137 -0.13683 0.01609
32 -0.00610 0.04125 0.00146 -0.00058 -0.02758 0.00781
33 0.04289 0.02877 -0.10414 0.00372 0.11151 -0.01728
34 0.01567 -0.02311 0.05895 -0.00531 0.04122 0.00677
35 0.01327 0.03948 -0.00124 -0.00072 0.03387 0.00598
36 -0.07713 0.03198 -0.09526 0.00363 -0.17339 -0.01052
37 0.01727 0.00884 0.04305 0.07491 -0.07754 -0.03983
38 0.11154 -0.08198 0.03860 -0.00174 0.00513 -0.00306
39 -0.09188 0.05589 -0.03435 0.00469 -0.00839 0.00302
40 -0.00480 -0.01609 -0.02301 -0.02488 0.00543 0.00303
41 -0.03252 0.03385 0.01275 0.04991 -0.05036 -0.02058
42 0.02124 -0.00294 0.03614 0.05726 -0.05952 -0.02593
43 -0.00465 0.00340 -0.01185 -0.01844 -0.00020 -0.00745
44 -0.03128 0.00521 -0.03666 -0.04906 0.04918 0.02845
45 0.02247 -0.03397 -0.02293 -0.06200 0.06151 0.03138
46 -0.08720 -0.04888 0.02372 -0.03758 -0.04417 0.01607
47 -0.11454 -0.06571 0.04780 0.00165 0.00115 -0.00587
48 0.05170 0.00881 -0.05118 -0.06180 -0.07044 0.03687
49 0.02019 0.01085 -0.01869 -0.03502 -0.04976 0.02061
50 0.03482 0.02772 0.00571 0.05003 0.05597 -0.02213
51 -0.00943 0.01554 0.03487 0.04959 0.03766 -0.01566
52 0.02365 0.02664 0.01842 0.06104 0.05805 -0.02501
53 0.03007 0.00128 -0.03647 -0.05061 -0.05494 0.02928
54 -0.01421 -0.01616 0.00020 -0.01192 -0.02983 0.02107
55 0.00655 0.01879 0.02402 -0.04275 -0.00231 -0.04081
56 0.00713 0.13577 -0.01916 0.00100 -0.00041 0.01948
57 0.00004 -0.02064 -0.04081 0.07057 -0.00194 0.07052
58 -0.00225 -0.03569 -0.04891 0.08940 -0.00354 0.07038
59 -0.00224 -0.03644 0.00746 -0.00449 0.00065 -0.00848
60 0.00785 -0.00641 -0.00916 0.02031 -0.00823 0.04073
61 0.01033 0.01300 0.03259 -0.06029 -0.00888 -0.07049
62 -0.00249 -0.03891 0.00329 0.00322 0.00079 -0.00019
63 0.00115 0.02698 0.03860 -0.06923 0.00196 -0.04181
37 38 39 40 41 42
Frequency 957.43 958.51 1052.84 1057.86 1095.06 1184.34
1 0.10159 -0.00074 -0.14728 -0.01152 0.48567 0.14708
2 0.73521 -0.20648 0.05002 -0.02968 -0.06953 -0.00327
3 -0.00639 0.02170 0.09488 0.01883 -0.15656 -0.10554
4 0.02991 0.02525 0.00289 0.00260 0.08169 0.00222
5 -0.13185 0.03317 -0.00647 0.00148 0.00414 -0.00047
6 0.01416 0.01074 0.01072 0.01159 0.05620 -0.02976
7 0.01910 0.01283 -0.01628 -0.00285 -0.03707 -0.07427
8 0.06131 0.04060 0.00045 -0.00133 -0.00586 0.00099
9 -0.02808 -0.01381 -0.00658 0.00496 0.06119 0.12356
10 -0.03567 -0.02564 0.01293 -0.01203 -0.08833 0.02593
11 -0.01840 -0.13342 0.00632 0.00229 0.01359 -0.00124
12 -0.02498 -0.01436 -0.00138 0.00345 -0.04604 -0.01490
13 -0.02891 0.02687 0.01700 -0.01463 -0.07922 0.03045
14 0.10752 0.76639 -0.04747 -0.02998 -0.04344 -0.00106
15 -0.02458 -0.05727 -0.17899 0.02371 -0.50821 -0.20162
16 -0.01002 -0.00251 0.06160 -0.00605 0.04831 -0.09258
17 0.00822 0.06028 -0.00640 0.02645 -0.00484 0.00560
18 -0.00844 0.00455 0.06272 -0.00838 0.04435 -0.10226
19 0.00052 -0.00900 -0.01362 0.00589 0.01870 -0.04378
20 -0.00258 -0.00166 -0.00136 -0.11521 -0.00017 0.00140
21 0.01042 0.00085 -0.00771 -0.01753 -0.03026 0.06873
22 0.01204 0.01199 0.08401 0.01089 -0.05652 0.13331
23 0.05759 -0.01697 -0.00040 0.02569 0.00101 -0.00597
24 0.00635 0.00083 0.02784 0.00143 -0.02989 0.03322
25 0.00657 -0.00066 -0.08888 0.00526 -0.01343 0.02031
26 -0.00025 0.00035 0.00647 0.12895 -0.00095 -0.00049
27 -0.00546 -0.00651 -0.05589 0.00593 0.02408 -0.02954
28 -0.00064 0.01178 0.19718 -0.30350 -0.01770 0.03049
29 0.00000 -0.00095 -0.01262 -0.12374 -0.00522 0.01169
30 -0.01131 0.00188 0.13318 0.47219 0.02439 -0.05587
31 -0.00654 0.02475 0.37328 0.05633 -0.02508 0.03854
32 -0.00008 0.00590 0.10475 -0.22920 -0.00091 0.00328
33 0.00301 -0.02095 -0.30808 -0.27757 0.03082 -0.04295
34 0.00728 -0.00249 -0.10778 0.21093 -0.01530 0.02539
35 0.00661 -0.00349 -0.12663 -0.23059 0.00366 0.00734
36 -0.02471 0.01870 0.45928 -0.20389 0.02834 -0.06626
37 -0.01190 -0.00764 -0.02215 -0.00395 0.00756 -0.00769
38 -0.02651 0.00653 0.00741 -0.00497 -0.00774 -0.00021
39 0.01597 -0.00297 -0.00554 0.00520 0.00531 -0.00328
40 -0.00633 0.00223 -0.00868 -0.00189 0.00617 -0.01298
41 -0.00354 -0.00464 -0.01735 0.00043 0.01188 -0.01667
42 -0.01578 -0.00264 -0.02017 -0.00274 0.01308 -0.02178
43 0.00341 -0.00379 -0.00315 0.00324 0.00105 -0.01298
44 0.01058 0.00516 0.01186 -0.00131 -0.00510 0.01801
45 0.00267 0.00788 0.01523 -0.00267 -0.00844 0.02059
46 0.00140 -0.01341 -0.01560 -0.00288 -0.00835 0.00660
47 -0.00489 -0.02583 -0.00569 -0.00464 -0.00578 -0.00003
48 0.01079 0.00989 -0.01822 0.00570 -0.00616 0.00492
49 0.00681 0.01308 -0.02108 0.00360 -0.01436 0.02473
50 -0.00553 -0.00091 0.01952 -0.00016 0.01338 -0.01933
51 -0.00332 0.00109 0.00250 0.00060 0.00179 0.00121
52 -0.00577 0.00037 0.01264 0.00074 0.00746 -0.01233
53 0.00830 0.00566 -0.01291 -0.00120 -0.00703 0.01794
54 0.00529 -0.00581 -0.01056 -0.00420 -0.00649 0.02133
55 -0.01332 -0.00818 -0.00053 0.00125 0.00981 0.00692
56 -0.03692 -0.02382 0.00081 0.00286 0.00228 -0.00056
57 0.01974 0.01046 -0.00110 -0.00166 -0.01564 -0.01271
58 0.02129 0.01221 0.00032 -0.00045 -0.01214 -0.01690
59 0.00643 0.00486 -0.00035 -0.00065 0.00046 0.00166
60 0.01392 0.00696 0.00124 -0.00065 -0.01210 -0.02277
61 -0.02030 -0.01186 0.00269 0.00056 0.01614 0.02801
62 0.00959 0.00534 -0.00037 -0.00076 -0.00117 -0.00128
63 -0.01183 -0.00623 -0.00000 -0.00000 0.00572 0.00440
43 44 45 46 47 48
Frequency 1220.87 1225.01 1342.94 1367.84 1379.41 1387.19
1 -0.14072 -0.48162 0.01949 -0.01555 0.01579 0.02457
2 0.02316 0.05122 0.00041 -0.00313 -0.00979 0.00924
3 0.16404 0.30318 -0.00704 0.00346 -0.00154 -0.02090
4 0.01096 0.02380 0.07544 0.00289 -0.01174 -0.00508
5 -0.00317 -0.00542 -0.00299 0.00049 0.00213 -0.00161
6 0.07216 0.02176 -0.03931 -0.00428 0.01203 -0.00402
7 -0.03883 0.03445 -0.09598 -0.01508 0.00731 -0.00543
8 0.00286 -0.00203 0.00494 0.00013 -0.00031 0.00011
9 0.05929 0.02198 -0.05812 0.02641 0.00581 0.00714
10 -0.07025 0.02684 -0.00216 0.00129 0.00610 0.00555
11 0.00075 0.00299 -0.00084 0.00050 -0.00208 -0.00190
12 0.02282 0.01316 0.08303 -0.00202 -0.01562 0.00341
13 -0.08428 0.04840 0.00213 0.00157 0.00698 0.00828
14 0.02247 -0.02942 -0.00013 -0.00390 0.01004 0.00872
15 0.23514 -0.52456 0.01559 0.00668 0.01454 -0.02960
16 0.00359 -0.04007 0.11098 -0.00244 -0.03209 -0.02468
17 -0.00255 0.00316 -0.00549 0.00015 0.00248 0.00154
18 -0.08746 0.06613 -0.03412 0.00559 -0.01260 -0.01973
19 0.09633 -0.06664 -0.12170 0.00673 0.02303 -0.00196
20 0.01266 0.00389 0.00607 -0.00028 -0.00080 0.00461
21 -0.15160 -0.04846 -0.07319 -0.01022 0.01461 -0.00044
22 0.07540 0.03882 0.01882 -0.00643 -0.02065 0.03287
23 -0.00597 -0.00313 -0.00088 0.00036 0.00015 -0.00131
24 -0.03798 -0.06856 0.11366 0.00665 -0.02169 0.01524
25 -0.04527 0.04196 0.03309 -0.00230 -0.00550 0.00340
26 -0.01205 -0.00275 -0.00165 -0.00008 0.00033 0.00069
27 0.06954 0.02916 0.01978 0.00311 -0.00374 -0.00410
28 -0.00652 -0.10582 -0.14909 0.00248 0.00423 0.01893
29 0.00768 0.00542 0.00721 0.00080 0.00147 0.01287
30 0.01944 -0.06456 -0.09200 -0.00171 -0.00202 -0.03042
31 -0.06298 -0.12197 -0.06260 -0.00265 0.02168 -0.03418
32 0.00730 -0.06015 -0.08045 -0.00104 -0.00135 -0.02583
33 0.09354 0.10062 0.02372 0.00205 -0.02403 0.00379
34 -0.05918 0.03402 -0.00083 -0.00085 -0.00945 0.01177
35 0.00554 0.06793 0.08491 -0.00237 -0.00417 -0.02768
36 0.11095 -0.14478 -0.06490 0.00387 0.03248 0.02593
37 -0.01118 -0.00236 0.01993 0.03920 0.12260 -0.13732
38 0.00124 -0.01102 0.00488 0.00064 -0.01001 0.01015
39 0.00357 0.00947 -0.00116 0.00625 0.01352 -0.01653
40 -0.00289 0.00372 -0.01600 -0.01589 -0.04375 0.04956
41 -0.00522 0.00091 -0.01203 -0.01383 -0.03644 0.04014
42 -0.00780 -0.00192 -0.01429 -0.01909 -0.05245 0.05778
43 -0.00546 -0.00932 -0.00466 -0.01432 -0.05000 0.05436
44 0.00592 0.01041 0.00616 0.01288 0.04488 -0.04818
45 0.00579 0.00637 0.00863 0.01278 0.04257 -0.04566
46 0.00091 0.00834 0.00785 -0.02139 0.07719 0.06610
47 0.00003 0.01091 -0.00656 0.00276 0.00083 -0.00037
48 0.01149 -0.00522 0.01884 -0.03135 0.12001 0.10010
49 0.00787 -0.00087 -0.01960 0.02193 -0.07252 -0.06062
50 -0.00577 -0.00054 0.01427 -0.01498 0.04774 0.03963
51 -0.00119 0.00389 -0.00753 0.00483 -0.01634 -0.01450
52 -0.00231 0.00107 0.00517 -0.00407 0.01388 0.01088
53 0.00632 -0.01058 -0.00643 0.01252 -0.04943 -0.03981
54 0.00829 -0.01244 -0.00864 0.01905 -0.07526 -0.06125
55 0.00256 -0.00501 -0.00638 0.09636 -0.00020 0.02928
56 -0.00081 0.00153 0.00022 -0.00091 -0.00034 -0.00023
57 -0.00403 -0.00245 -0.00361 -0.15468 -0.00390 -0.04682
58 -0.00641 0.00189 0.00188 0.04076 0.00102 0.01123
59 0.00083 -0.00056 -0.00032 -0.00430 0.00005 -0.00127
60 -0.01377 -0.00449 0.01263 0.10828 0.00243 0.03241
61 0.01588 -0.00311 0.01261 -0.11697 -0.00085 -0.03452
62 -0.00067 -0.00040 -0.00054 0.00480 0.00019 0.00131
63 -0.00087 0.00260 -0.00414 0.01101 0.00066 0.00403
49 50 51 52 53 54
Frequency 1426.56 1428.92 1477.46 1484.76 1503.51 1578.60
1 0.26945 0.01402 -0.22702 0.04602 0.07507 -0.01106
2 -0.01305 0.00043 0.01501 -0.00328 -0.00798 0.00322
3 -0.07391 -0.02054 0.16832 0.01556 -0.05221 -0.00555
4 -0.05302 -0.00633 0.06963 0.01777 -0.03280 -0.00872
5 0.00170 0.00008 -0.00276 -0.00038 0.00185 0.00010
6 0.09335 -0.00755 -0.00117 0.02736 0.00662 -0.00581
7 -0.07185 0.01573 -0.04342 -0.06194 0.02078 0.00752
8 0.00383 -0.00066 0.00084 0.00314 -0.00067 -0.00029
9 -0.04661 -0.01247 0.07759 -0.03226 -0.02751 0.00577
10 0.06372 -0.00041 -0.03434 0.02913 0.00572 -0.00878
11 -0.00227 -0.00038 0.00261 -0.00190 -0.00009 0.00083
12 -0.08512 0.01666 -0.06165 -0.00278 0.03306 -0.00779
13 0.05679 0.00332 -0.05252 0.02945 0.00936 -0.01029
14 -0.00347 0.00115 0.00527 0.00008 -0.00465 -0.00224
15 0.26957 -0.06854 0.28015 0.06610 -0.09912 -0.00418
16 -0.01611 -0.01407 0.10697 -0.00142 -0.02657 0.02287
17 0.00131 -0.00048 -0.00665 -0.00036 0.00369 -0.00488
18 0.10990 0.00303 -0.02701 0.02827 0.00082 -0.00726
19 -0.05226 0.01703 -0.05554 -0.04079 0.02351 -0.01596
20 0.00342 0.01077 -0.00524 0.00116 -0.01765 0.00072
21 -0.03348 -0.01821 0.10004 -0.01773 -0.03770 -0.01027
22 0.09113 -0.01072 -0.02887 0.02177 0.00969 0.00304
23 -0.00531 -0.00059 0.00055 -0.00058 0.00180 0.00345
24 -0.06210 0.02450 -0.10629 -0.02712 0.02732 0.02521
25 0.02755 -0.05728 -0.00614 -0.02934 -0.03269 -0.00466
26 -0.00042 0.02185 -0.00589 0.00013 -0.04284 -0.00009
27 0.02760 0.08838 0.01145 -0.01548 0.04970 -0.00261
28 -0.17216 0.32274 0.00898 0.51620 -0.07452 0.06540
29 0.03303 0.28482 0.03334 -0.02499 -0.05089 -0.00343
30 -0.16050 -0.46358 -0.08290 0.31681 0.09423 0.04093
31 0.01128 0.13670 0.20329 -0.12686 0.52506 -0.00990
32 -0.14602 -0.30870 0.02555 0.33139 0.33631 0.04374
33 -0.07492 -0.29320 -0.12574 0.31413 -0.09031 0.03730
34 -0.02458 0.18575 -0.00270 0.19460 -0.13450 0.02376
35 0.10403 -0.33133 0.07551 -0.31044 0.38115 -0.03970
36 -0.00429 -0.27194 -0.19674 -0.31800 -0.48172 -0.03359
37 -0.00615 0.00496 -0.01058 0.00243 -0.00464 0.00805
38 -0.01426 0.00354 -0.02663 -0.00042 -0.00874 -0.07699
39 -0.00897 0.00091 -0.01404 0.00760 -0.01536 -0.09821
40 0.00432 -0.00292 0.01686 -0.00165 0.00355 0.02154
41 0.00363 -0.00244 0.01601 -0.00124 0.00407 0.03006
42 0.00310 -0.00279 0.01964 -0.00305 0.00657 0.04172
43 -0.00990 0.00056 -0.00573 -0.00230 -0.00029 -0.02730
44 0.01082 -0.00143 0.00851 0.00171 0.00272 0.03551
45 0.00935 -0.00044 0.00482 0.00130 0.00366 0.03831
46 -0.01119 -0.00122 0.01303 0.01039 0.01575 -0.08379
47 0.01535 0.00144 -0.02707 -0.00422 -0.01068 0.08574
48 -0.00372 -0.00380 0.00180 -0.00164 -0.00312 0.05772
49 0.00597 0.00285 -0.02219 -0.00653 -0.00769 0.04739
50 -0.00514 -0.00208 0.01693 0.00389 0.00506 -0.03561
51 0.00255 0.00085 -0.00542 -0.00079 -0.00019 -0.00076
52 0.00237 -0.00046 -0.00211 -0.00055 -0.00285 0.02011
53 -0.00959 0.00033 0.00860 -0.00013 0.00324 -0.03736
54 -0.01200 0.00145 0.00835 -0.00125 0.00250 -0.04569
55 -0.00553 -0.00178 0.00706 -0.01508 0.00182 0.09715
56 0.00082 0.00022 -0.00179 0.00101 -0.00050 -0.00600
57 -0.00532 0.00410 -0.00858 -0.01052 -0.00172 0.05999
58 0.00614 -0.00063 -0.00107 0.00622 0.00119 -0.02929
59 -0.00070 -0.00005 0.00073 -0.00072 0.00008 0.00328
60 0.01471 -0.00163 -0.00354 0.01352 0.00354 -0.04450
61 0.01261 -0.00059 0.00187 0.01429 -0.00494 -0.05207
62 -0.00095 -0.00003 0.00056 -0.00080 0.00042 0.00292
63 -0.00144 0.00006 -0.00010 -0.00085 0.00050 -0.00544
55 56 57 58 59 60
Frequency 1581.68 1590.97 1641.60 1649.36 3082.18 3129.61
1 -0.04310 -0.07374 0.03062 0.14049 0.02433 0.00504
2 0.00360 -0.00005 -0.00083 -0.00842 -0.00100 -0.00011
3 0.05221 0.04227 -0.08972 -0.03539 0.04322 0.00927
4 0.06140 0.05282 -0.08963 -0.08317 -0.00341 -0.00053
5 -0.00205 -0.00181 0.00306 0.00299 0.00015 -0.00006
6 -0.00506 -0.02963 -0.01159 0.08037 -0.00402 -0.00093
7 -0.06738 -0.02159 0.13661 0.02153 0.00069 0.00005
8 0.00325 0.00060 -0.00701 0.00107 -0.00007 -0.00001
9 -0.04141 0.03071 0.07788 -0.06397 -0.00108 -0.00008
10 0.02400 0.00423 -0.05734 -0.02345 0.00502 0.00106
11 -0.00222 0.00063 0.00415 -0.00032 -0.00026 -0.00014
12 0.05452 -0.05947 -0.05508 0.12553 0.00131 0.00007
13 0.02871 -0.00302 -0.07264 -0.01749 -0.04877 -0.01065
14 -0.00295 -0.00400 0.00184 0.00074 0.00264 0.00068
15 -0.06237 0.09128 0.04509 -0.16639 -0.00248 -0.00043
16 -0.04155 -0.00958 0.07221 0.07413 -0.00014 -0.00010
17 0.00103 -0.00177 -0.00597 -0.00580 0.00007 0.00000
18 -0.01564 0.02642 -0.00505 -0.08775 0.00060 0.00023
19 0.06858 0.00377 -0.07616 -0.03352 -0.00067 0.00040
20 -0.00344 -0.00224 0.00357 0.00028 0.00016 -0.00050
21 0.04028 -0.00345 -0.03756 0.07128 0.00106 -0.00071
22 -0.03368 -0.01976 0.03518 0.03780 -0.00047 -0.00015
23 0.00277 -0.00134 0.00012 -0.00459 0.00008 0.00001
24 -0.02569 0.01773 0.04435 -0.11696 0.00039 0.00019
25 -0.00846 -0.00547 0.00560 0.00368 -0.02279 -0.00896
26 0.00016 -0.00960 -0.00022 0.00055 0.02551 -0.08346
27 -0.00476 0.00800 0.00258 -0.00748 0.04011 0.00890
28 -0.03016 -0.00266 0.04329 0.00770 0.12938 -0.09980
29 0.00102 -0.00318 -0.00082 0.01084 -0.71846 0.51371
30 -0.01723 0.00030 0.02369 -0.02045 -0.26741 0.20368
31 0.04606 0.10141 -0.03557 0.01025 -0.21389 -0.28618
32 -0.01741 0.06361 0.02636 -0.01158 0.22080 0.26191
33 -0.05572 -0.01942 0.05275 -0.01979 -0.28989 -0.38761
34 -0.02955 -0.02445 0.03111 0.00602 0.36168 0.48441
35 0.02039 0.07235 -0.02755 -0.00679 0.18722 0.21934
36 0.06263 -0.09432 -0.06042 -0.00632 0.06896 0.09104
37 -0.00296 -0.01160 0.00675 -0.00197 0.00001 0.00016
38 -0.04852 0.09042 -0.01294 0.03007 0.00022 0.00012
39 -0.05892 0.11207 -0.02121 0.04997 -0.00006 -0.00021
40 0.01777 -0.02518 0.00111 -0.00686 -0.00006 -0.00002
41 0.02197 -0.03460 0.00315 -0.01202 -0.00010 -0.00005
42 0.03044 -0.04728 0.00491 -0.01908 -0.00003 0.00004
43 -0.01455 0.03445 -0.00582 0.00747 0.00005 0.00002
44 0.01996 -0.04320 0.00722 -0.01169 -0.00003 0.00016
45 0.02044 -0.04588 0.00905 -0.01531 -0.00027 -0.00005
46 -0.05064 -0.08334 -0.02511 -0.03876 0.00004 0.00014
47 0.05174 0.08880 0.02148 0.02963 0.00025 0.00013
48 0.02595 0.05982 0.02231 0.02198 -0.00000 -0.00022
49 0.03362 0.04809 0.00942 0.01853 0.00005 -0.00003
50 -0.02480 -0.03627 -0.00683 -0.01280 -0.00011 -0.00005
51 0.00137 0.00009 -0.00190 -0.00253 0.00002 0.00004
52 0.01011 0.02141 0.00718 0.00880 0.00047 0.00015
53 -0.02004 -0.04004 -0.01028 -0.01044 -0.00005 0.00015
54 -0.02330 -0.04998 -0.01326 -0.01220 -0.00020 -0.00004
55 -0.12066 -0.00352 -0.10084 0.01405 -0.00011 0.00002
56 0.00821 0.00455 0.00689 0.00081 0.00031 0.00003
57 -0.07452 0.00463 -0.06358 -0.00410 0.00018 -0.00003
58 0.03816 -0.00232 0.03041 0.00037 -0.00009 -0.00002
59 -0.00385 -0.00174 -0.00296 -0.00071 -0.00013 0.00001
60 0.06004 -0.00460 0.03681 0.00454 -0.00005 0.00002
61 0.06843 0.00583 0.04356 -0.01158 0.00003 -0.00002
62 -0.00485 -0.00224 -0.00339 -0.00007 -0.00017 0.00000
63 0.00489 -0.00031 0.00914 -0.00040 -0.00005 -0.00000
61 62 63
Frequency 3153.51 3238.20 3250.16
1 -0.00906 0.35385 -0.28686
2 0.00015 -0.01239 0.01027
3 -0.01635 0.64997 -0.52464
4 0.00071 -0.03115 0.02559
5 0.00001 0.00114 -0.00105
6 0.00173 -0.05758 0.04521
7 -0.00011 0.00144 -0.00305
8 -0.00000 0.00015 -0.00001
9 -0.00009 -0.00106 -0.00206
10 0.00203 0.05250 0.06377
11 -0.00016 -0.00287 -0.00360
12 -0.00014 0.00226 0.00233
13 -0.02062 -0.59410 -0.74156
14 0.00135 0.03399 0.04226
15 -0.00094 -0.02065 -0.02892
16 0.00003 -0.00107 -0.00153
17 -0.00037 0.00008 0.00021
18 -0.00033 0.00155 0.00172
19 -0.00067 -0.00018 -0.00041
20 0.00004 -0.00008 -0.00005
21 -0.00038 0.00041 -0.00017
22 -0.00028 -0.00107 0.00059
23 0.00038 0.00019 -0.00008
24 0.00019 0.00212 -0.00169
25 -0.07575 0.00140 0.00240
26 0.00340 -0.00020 -0.00011
27 -0.04643 -0.00274 0.00110
28 -0.01990 -0.00795 -0.00134
29 -0.00062 0.04508 0.00456
30 -0.01308 0.01786 0.00128
31 0.33259 0.01847 -0.00848
32 -0.33961 -0.02233 0.00687
33 0.46219 0.02942 -0.01100
34 0.59655 -0.03321 -0.02158
35 0.29862 -0.01832 -0.00983
36 0.10967 -0.00433 -0.00398
37 0.00003 -0.00000 0.00018
38 0.00039 -0.00022 0.00013
39 0.00011 -0.00055 0.00049
40 -0.00003 -0.00013 0.00001
41 -0.00019 0.00011 -0.00006
42 -0.00008 0.00027 -0.00024
43 0.00007 -0.00000 -0.00011
44 0.00004 0.00002 -0.00002
45 -0.00033 0.00009 -0.00005
46 0.00010 0.00036 0.00070
47 -0.00038 -0.00022 -0.00027
48 -0.00006 -0.00027 0.00004
49 -0.00008 -0.00015 -0.00026
50 0.00019 0.00009 0.00010
51 0.00002 0.00024 0.00021
52 -0.00032 -0.00017 0.00001
53 -0.00002 0.00002 0.00003
54 0.00019 0.00006 -0.00006
55 0.00006 0.00016 0.00115
56 0.00001 -0.00015 -0.00058
57 0.00003 -0.00054 0.00070
58 -0.00002 0.00067 -0.00093
59 -0.00001 0.00004 0.00023
60 0.00000 0.00009 -0.00001
61 -0.00001 -0.00018 -0.00019
62 0.00001 0.00010 0.00028
63 -0.00002 -0.00023 -0.00049
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -100.220 || 0.215 0.028 -0.003
2 -62.371 || -0.103 0.014 0.110
3 -29.239 || -0.027 -0.027 -0.037
4 -9.537 || 0.015 0.025 0.052
5 22.171 || -0.055 0.002 0.004
6 30.109 || -0.056 -0.042 -0.052
7 55.917 || -0.096 -0.034 -0.056
8 60.333 || -0.048 0.119 0.001
9 64.727 || -0.032 -0.012 -0.019
10 94.823 || 0.053 -0.360 -0.080
11 123.905 || 0.079 0.266 -0.103
12 135.854 || -0.214 -0.091 -0.088
13 182.157 || 0.236 0.129 -0.238
14 183.284 || -0.083 0.052 -0.173
15 193.380 || -0.089 -0.061 -0.120
16 289.643 || -0.028 -0.251 -0.140
17 317.066 || 0.064 0.037 0.133
18 320.499 || -0.134 0.038 0.104
19 347.469 || 0.205 -0.006 -0.418
20 357.464 || -0.317 0.038 -0.173
21 375.820 || -0.000 0.017 0.019
22 470.886 || 0.121 0.161 -0.204
23 478.056 || -0.036 -0.029 -0.034
24 541.020 || -0.081 -0.207 -0.109
25 547.800 || 0.408 -0.179 0.163
26 658.879 || 0.168 0.118 -0.258
27 668.435 || -0.049 0.052 0.044
28 717.716 || -0.314 -0.025 0.597
29 740.873 || -0.818 0.037 -0.515
30 758.121 || -0.318 -0.585 0.011
31 790.232 || -0.084 0.021 -0.099
32 794.830 || 0.321 -0.188 -0.269
33 810.845 || 0.219 0.175 -0.521
34 842.719 || 0.004 -0.005 0.249
35 914.691 || -0.806 0.014 -0.497
36 947.504 || -0.450 -0.263 0.802
37 957.425 || 0.069 0.407 -0.077
38 958.506 || -0.045 0.282 -0.155
39 1052.840 || -0.072 -0.002 -0.066
40 1057.857 || -0.112 0.178 0.189
41 1095.057 || 0.604 -0.269 -1.129
42 1184.343 || 0.332 -0.120 -0.597
43 1220.872 || -0.206 0.144 0.259
44 1225.014 || -0.641 0.161 -0.228
45 1342.944 || 0.133 -0.013 0.073
46 1367.844 || 1.557 0.042 -2.346
47 1379.414 || 2.268 -0.110 1.443
48 1387.188 || -0.357 0.010 0.201
49 1426.562 || -0.165 -0.076 -0.296
50 1428.920 || 0.291 -0.278 -0.448
51 1477.461 || -0.130 -0.403 0.034
52 1484.758 || 0.490 -0.001 0.351
53 1503.506 || 0.546 -0.468 -0.906
54 1578.605 || 0.186 0.050 0.173
55 1581.685 || -1.887 0.111 -1.199
56 1590.971 || -0.890 2.284 1.676
57 1641.605 || -1.341 0.153 -0.671
58 1649.355 || -0.442 0.745 0.979
59 3082.181 || 0.446 -0.599 -0.775
60 3129.610 || -0.082 -0.289 0.115
61 3153.515 || -0.230 0.000 -0.162
62 3238.201 || -0.437 0.272 0.914
63 3250.164 || -1.348 0.083 -0.679
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -100.220 || 0.002035 0.047 1.984 0.599
2 -62.371 || 0.000987 0.023 0.963 0.291
3 -29.239 || 0.000122 0.003 0.119 0.036
4 -9.537 || 0.000156 0.004 0.152 0.046
5 22.171 || 0.000132 0.003 0.129 0.039
6 30.109 || 0.000327 0.008 0.319 0.096
7 55.917 || 0.000588 0.014 0.573 0.173
8 60.333 || 0.000711 0.016 0.694 0.209
9 64.727 || 0.000068 0.002 0.066 0.020
10 94.823 || 0.006005 0.139 5.854 1.768
11 123.905 || 0.003795 0.088 3.700 1.117
12 135.854 || 0.002675 0.062 2.608 0.788
13 182.157 || 0.005582 0.129 5.442 1.643
14 183.284 || 0.001714 0.040 1.671 0.505
15 193.380 || 0.001129 0.026 1.101 0.332
16 289.643 || 0.003613 0.083 3.522 1.064
17 317.066 || 0.001010 0.023 0.985 0.297
18 320.499 || 0.001306 0.030 1.273 0.385
19 347.469 || 0.009373 0.216 9.137 2.759
20 357.464 || 0.005714 0.132 5.570 1.682
21 375.820 || 0.000027 0.001 0.027 0.008
22 470.886 || 0.003564 0.082 3.474 1.049
23 478.056 || 0.000144 0.003 0.140 0.042
24 541.020 || 0.002651 0.061 2.584 0.780
25 547.800 || 0.009749 0.225 9.504 2.870
26 658.879 || 0.004710 0.109 4.591 1.386
27 668.435 || 0.000304 0.007 0.297 0.090
28 717.716 || 0.019741 0.455 19.245 5.812
29 740.873 || 0.040566 0.936 39.546 11.942
30 758.121 || 0.019226 0.444 18.742 5.660
31 790.232 || 0.000746 0.017 0.727 0.220
32 794.830 || 0.009135 0.211 8.905 2.689
33 810.845 || 0.015174 0.350 14.793 4.467
34 842.719 || 0.002693 0.062 2.625 0.793
35 914.691 || 0.038887 0.897 37.909 11.448
36 947.504 || 0.039695 0.916 38.696 11.686
37 957.425 || 0.007629 0.176 7.438 2.246
38 958.506 || 0.004571 0.105 4.456 1.346
39 1052.840 || 0.000415 0.010 0.404 0.122
40 1057.857 || 0.003468 0.080 3.380 1.021
41 1095.057 || 0.074190 1.712 72.324 21.841
42 1184.343 || 0.020838 0.481 20.314 6.135
43 1220.872 || 0.005630 0.130 5.489 1.658
44 1225.014 || 0.021160 0.488 20.628 6.229
45 1342.944 || 0.001003 0.023 0.977 0.295
46 1367.844 || 0.343744 7.930 335.098 101.195
47 1379.414 || 0.313752 7.239 305.861 92.366
48 1387.188 || 0.007276 0.168 7.093 2.142
49 1426.562 || 0.005235 0.121 5.103 1.541
50 1428.920 || 0.015743 0.363 15.347 4.634
51 1477.461 || 0.007820 0.180 7.623 2.302
52 1484.758 || 0.015756 0.364 15.360 4.639
53 1503.506 || 0.058028 1.339 56.569 17.083
54 1578.605 || 0.002909 0.067 2.836 0.856
55 1581.685 || 0.217201 5.011 211.738 63.942
56 1590.971 || 0.382111 8.816 372.501 112.490
57 1641.605 || 0.098501 2.272 96.024 28.998
58 1649.355 || 0.074050 1.708 72.188 21.800
59 3082.181 || 0.050224 1.159 48.961 14.786
60 3129.610 || 0.004488 0.104 4.375 1.321
61 3153.515 || 0.003426 0.079 3.340 1.009
62 3238.201 || 0.047697 1.100 46.497 14.041
63 3250.164 || 0.099094 2.286 96.602 29.172
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:3.4532D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.24875D+02
2 -4.62011D+00 2.67538D+01
3 1.31121D+02 -4.13392D+00 2.95297D+02
4 -3.58675D+01 9.74024D-01 -3.58617D+01 5.89853D+01
5 1.18689D+00 -1.15127D+01 1.17911D+00 -1.72037D+00 1.15731D+01
6 -3.58985D+01 1.21587D+00 -8.12228D+01 3.22531D+00 -2.97971D-01 6.15166D+01
7 -2.50289D+00 2.05897D-01 -4.28998D-01 -2.77197D+01 7.81246D-01 -4.43997D+00 5.83479D+01
8 3.26589D-01 1.62937D+00 2.85864D-01 7.80299D-01 -5.13103D+00 3.28658D-01 -2.04988D+00 1.13420D+01
9 -7.59126D+00 3.45741D-01 1.52944D+00 4.12137D-01 1.51718D-05 -1.03216D+01 7.72559D+00 -1.02741D+00 5.06770D+01
10 -1.25233D+00 1.42884D-01 6.98411D-01 -2.33364D+00 1.97287D-01 -2.58367D+00 -1.56701D+01 5.85939D-01 -1.06464D+01 6.35290D+01
11 1.17699D-01 1.47156D+00 3.14923D-02 1.40785D-01 5.75607D-01 9.50680D-02 6.87322D-01 -5.16587D+00 8.91804D-01 -2.80279D+00
12 3.92863D-01 2.83881D-02 2.05698D-01 -6.18394D+00 2.93129D-01 2.44739D+00 -5.68146D+00 6.35489D-01 -2.26114D+01 8.76915D-01
13 4.11570D-01 -2.32151D-02 1.40498D+00 -1.02362D+00 2.58661D-01 1.53897D-01 -2.88064D+00 2.75946D-01 -5.91711D-01 -9.96330D+01
14 2.03869D-02 1.94902D-01 -1.64853D-01 7.33960D-02 1.45863D+00 4.16141D-02 2.37529D-01 1.65719D+00 -2.49987D-02 4.93302D+00
15 -1.37948D+00 5.65378D-02 5.91245D-01 -4.86771D-01 8.41159D-02 -1.49639D+00 -7.67776D+00 4.30435D-01 1.86744D+00 -3.38298D+00
16 -2.11685D-01 -2.18970D-02 1.08831D-01 -4.13741D+00 1.54767D-01 2.04417D+00 4.75988D+00 -9.40588D-02 2.50425D+00 -1.59789D+01
17 -2.78157D-03 -1.57812D-01 -1.13504D-01 3.26357D-01 -1.57505D-01 -1.62104D-01 -4.01530D-01 3.01642D-01 -1.00937D-01 6.62380D-01
18 1.36803D-01 9.98807D-03 1.30740D-03 2.37103D+00 -4.33267D-02 -1.39769D+00 -1.81099D+00 -1.73853D-02 -5.27744D+00 1.07833D+01
19 -5.40921D-01 7.80478D-03 8.70747D-01 5.26363D+00 -1.03266D-01 -1.42347D+00 -3.84392D+00 1.95303D-01 -2.62098D+00 -2.23697D+00
20 6.27575D-02 1.59549D+00 -8.26858D-02 -2.48878D-01 4.88005D-01 1.48347D-01 1.22857D-01 -2.35986D-01 1.82323D-01 7.55855D-02
21 1.00385D+00 -2.51697D-02 -6.21377D-01 2.14825D+00 1.34800D-02 -4.47614D+00 -2.63494D+00 1.18795D-01 -1.20580D+00 2.32974D+00
22 3.49784D+00 4.69682D-01 -3.09066D+00 -1.36429D+01 -6.17297D-02 9.57148D+00 -2.99013D+00 2.08413D-01 2.11912D+00 -1.59787D-01
23 -3.52400D-02 1.70996D+00 2.24714D-01 1.94907D-02 -5.06848D+00 -3.83537D-01 2.31747D-01 2.78998D-01 9.53038D-02 -3.69377D-03
24 4.15029D+00 -1.05553D-01 -4.86467D+00 4.42953D+00 -1.68873D-01 -2.36517D+01 6.37429D+00 -4.90860D-01 2.48628D+00 5.20647D-02
25 1.00209D-01 2.34885D-02 -5.18923D-01 -2.87908D-01 -4.83936D-02 -3.43484D-01 -6.24849D-03 -1.65560D-02 4.85512D-02 -2.62539D-01
26 6.84782D-02 -1.67101D-02 1.89193D-01 2.11271D-02 4.82936D-01 1.97915D-02 9.60031D-02 -3.26863D-02 -1.56895D-01 4.40973D-02
27 1.27978D-01 -1.05652D-02 1.21656D-01 -5.45685D-02 3.74277D-03 -6.98536D-02 7.07963D-02 1.45044D-02 -1.05991D-01 -3.60375D-01
28 -5.25066D-02 -2.88341D-02 9.57588D-02 -7.43514D-02 -1.17145D-01 5.68345D-02 1.34993D-01 -1.23343D-03 1.24149D-01 -1.48107D-01
29 3.74116D-01 -9.33181D-04 1.23395D+00 7.14586D-01 -1.60825D-01 -1.95918D-01 -4.30452D-01 2.95266D-02 6.35463D-01 -1.41071D-01
30 6.37024D-01 -1.32025D-01 7.35330D-01 1.76736D-01 3.56548D-01 -2.53223D-01 1.82627D-02 -1.42765D-02 1.16383D-01 -2.70753D-02
31 -1.24481D-01 -4.33581D-02 4.91578D-01 5.53686D-01 1.99636D-01 4.80080D-02 -1.23338D-01 1.62525D-02 2.76234D-01 -1.03975D-01
32 -4.21680D-01 -4.39610D-02 -9.14428D-01 -1.65540D-01 4.35930D-02 -1.96561D-01 2.23298D-02 -1.06251D-02 -1.74873D-01 -3.35928D-02
33 8.01774D-01 -1.08017D-01 9.07149D-01 5.02526D-02 -1.37614D-01 -2.43540D-01 -2.39723D-01 3.96830D-02 2.76365D-01 -5.64191D-02
34 -1.39071D-01 -3.28418D-02 -5.10369D-01 -4.31391D-01 8.05660D-02 1.07670D-01 2.67331D-01 -5.37137D-02 -3.90222D-01 1.93106D-02
35 -4.26976D-01 -3.88950D-02 -8.16168D-01 -2.49658D-01 1.36864D-02 1.72564D-01 1.12566D-01 -1.20805D-02 -7.95181D-02 2.11150D-01
36 3.75801D-01 3.00536D-02 3.90237D-01 7.43899D-02 -1.50844D-01 -1.51789D-02 8.56543D-02 -5.73328D-03 -1.38495D-01 2.62775D-01
37 2.42624D-01 -4.67410D-01 -6.21376D-01 -2.86967D+00 4.39021D-01 1.14595D+00 4.98155D-01 5.79542D-02 3.19702D-01 1.19394D-01
38 3.56006D-01 -1.00280D+00 -5.25880D-01 -3.04824D-01 -3.12163D-02 8.21798D-02 1.50582D-01 6.20430D-01 -4.00369D-02 -1.95520D-02
39 6.00885D-01 9.95275D-02 -5.51597D-01 2.33698D+00 -1.38862D-01 9.25522D-01 3.80129D-01 -3.62206D-02 -4.94113D-01 -1.71520D-02
40 -6.76849D-01 -2.25538D-01 -1.01121D-01 -1.98108D-01 -2.02306D-01 -1.39895D-01 -2.16127D-02 4.98748D-02 1.87402D-02 -5.63597D-02
41 -1.44082D-01 1.54781D-02 1.69606D-01 2.49957D-01 1.48053D-02 -1.73744D-01 -7.87497D-02 -4.57708D-02 -2.19403D-02 -6.98055D-03
42 -1.84036D-01 -5.60958D-02 6.04702D-01 3.56032D-01 -4.76362D-02 -4.33179D-01 -1.48502D-01 3.40502D-02 7.40013D-02 -1.85911D-02
43 6.10055D-02 3.58077D-01 -1.31442D-01 -2.89672D-01 9.01301D-02 -3.40964D-01 -1.61304D-01 -1.28405D-01 6.81323D-02 -6.73567D-02
44 -2.45483D-01 -1.78711D-01 2.03852D-01 2.54875D-01 1.06443D-01 1.46851D-01 -5.88900D-02 -1.44348D-02 -9.01751D-02 1.30833D-02
45 -4.69217D-02 -3.23368D-01 1.76274D-01 -1.04986D-01 5.51348D-02 6.24108D-02 2.69374D-02 6.90450D-02 6.00702D-02 1.78171D-03
46 -1.25908D-01 -1.38499D-02 -1.71093D-01 -1.50370D-01 -4.55291D-02 1.26599D-01 -1.40787D-02 1.87714D-02 6.34749D-01 1.57214D+00
47 -5.30436D-03 -1.00664D-01 -2.93849D-02 4.83731D-03 -8.68642D-02 6.03767D-03 -7.27447D-03 6.32117D-01 -1.64120D-01 1.33248D-02
48 -2.10987D-01 7.23500D-02 -3.80389D-01 1.35502D-02 1.52941D-02 9.20606D-02 5.83316D-01 -8.62206D-02 2.45309D-02 -1.07241D+00
49 -5.17446D-02 2.18710D-02 4.73926D-02 2.75435D-02 3.23661D-02 -5.83463D-02 1.91326D-02 -5.18736D-02 -1.58616D-01 -2.62082D-01
50 1.72834D-02 8.14434D-03 -2.00379D-02 -2.11276D-02 -5.20563D-03 1.76101D-02 3.60716D-02 -4.68172D-02 8.92626D-02 6.72798D-02
51 -5.94687D-02 1.95802D-02 -5.27829D-02 -1.83563D-01 1.66447D-03 1.18623D-02 -1.17482D-02 -2.99811D-02 9.32782D-02 -8.66413D-02
52 -5.74183D-02 4.74201D-02 -1.62106D-01 2.64479D-02 4.79340D-03 -1.95836D-02 1.53278D-01 -1.72223D-02 -8.93384D-02 -2.88672D-01
53 -5.23243D-02 -4.57308D-03 -2.34740D-02 -3.93771D-02 5.46769D-04 1.33385D-02 8.44841D-02 -2.74461D-02 3.80396D-02 -2.02032D-01
54 -2.68543D-02 -1.87253D-02 -6.57394D-03 4.28937D-02 -3.44509D-02 -1.38074D-01 -4.70483D-02 1.53812D-01 -1.62842D-01 -3.88111D-01
55 1.14074D-01 -3.76005D-01 -2.31091D-01 -1.26090D+00 -6.28190D-02 2.51708D+00 -8.12480D+00 -2.19508D-02 2.18661D-01 1.58847D+00
56 3.08086D-01 -1.16351D+00 3.06810D-01 5.23102D-02 -9.65139D-02 -8.96252D-02 2.18768D-01 -6.30516D+00 3.45852D-02 -1.81850D-01
57 -1.07431D+00 -1.61378D-01 -4.81912D-01 1.94211D+00 -1.30355D-01 -3.40422D-02 1.62718D-01 -4.51670D-02 -8.41696D+00 1.11416D+00
58 6.92373D-01 1.04176D-01 1.37737D+00 -4.29387D-01 3.98422D-02 2.59704D-01 1.44162D+00 5.09553D-02 -8.08226D-02 -1.71252D-01
59 -2.25949D-01 -5.33713D-02 -2.19218D-01 -3.27408D-03 6.87510D-02 -2.36800D-02 -8.17176D-02 1.43139D+00 1.78108D-01 4.18587D-02
60 4.79558D-01 1.74090D-01 -5.37494D-01 -4.49824D-01 8.07177D-02 4.14026D-03 -1.20299D+00 2.25720D-01 -4.97761D+00 5.45340D-01
61 3.02208D-01 1.27296D-01 -2.51081D-01 1.47936D-01 1.53156D-02 4.31766D-01 -4.15482D+00 2.42156D-01 1.59224D+00 -1.29579D-01
62 -1.85734D-01 1.64755D-01 -1.59297D-01 4.26408D-02 1.72319D-01 -2.14508D-02 1.83904D-01 1.42851D+00 -1.10496D-01 5.45522D-02
63 9.07151D-02 7.42168D-03 -1.49449D-01 -1.26835D-01 2.10379D-02 -3.63641D-01 2.74225D+00 -1.00996D-01 4.96057D-01 1.60901D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.16776D+01
12 -7.30819D-01 5.69964D+01
13 4.93343D+00 -3.18769D+00 3.66564D+02
14 -1.18150D+01 2.02559D-01 -1.94424D+01 2.76783D+01
15 -9.92622D-02 -1.68378D+01 1.15798D+01 2.46107D-01 5.46831D+01
16 7.27334D-01 5.58699D+00 -2.80415D+00 -6.82804D-02 7.13833D+00 5.33967D+01
17 -5.12379D+00 2.32724D-01 1.72560D-01 1.75012D+00 -3.99499D-01 -3.36506D+00 1.31889D+01
18 -7.68080D-02 -2.12128D+01 -1.01039D-02 -4.21230D-01 1.51562D+00 -6.55103D+00 9.55246D-01 4.91041D+01
19 -2.61855D-02 5.84645D+00 1.19599D-01 1.57171D-01 6.82586D-01 -2.33036D+01 6.49727D-01 -1.26409D+00 5.10702D+01
20 4.86841D-01 -2.45391D-01 2.22040D-01 1.58549D+00 -6.97325D-03 4.29289D-01 -5.37688D+00 -9.43532D-02 -1.12665D+00 1.50214D+01
21 -1.90043D-01 2.99985D+00 5.52013D-01 5.80120D-02 -1.28512D+00 3.02869D+00 -4.80094D-01 -1.03152D+01 -4.46180D-01 -1.09369D+00
22 -4.73007D-02 3.74287D-01 9.17215D-02 2.38273D-03 3.08787D-02 -2.16471D+00 -2.25443D-04 -2.55161D+00 -1.21336D+01 6.67652D-01
23 -1.45127D-01 -2.23517D-01 -8.76948D-02 -1.57775D-01 -1.19809D-03 1.81333D-01 3.05117D-01 2.57787D-01 6.90878D-01 -5.40064D+00
24 6.84982D-02 -5.39689D+00 -5.00528D-02 2.51180D-02 -1.08779D-01 -6.33954D+00 3.40016D-01 2.29770D+00 -2.53049D+00 4.81480D-01
25 7.58862D-02 -8.44867D-02 -8.03511D-02 4.11885D-03 1.76357D-01 -1.85467D+00 1.52045D-01 2.32769D+00 -9.85568D+00 -9.86871D-02
26 4.73665D-01 1.87944D-02 -1.90721D-01 -1.17966D-02 -2.52879D-02 1.68992D-01 5.51020D-01 -3.10573D-02 -7.24142D-01 -6.01736D+00
27 9.19114D-02 -1.19394D-01 -4.18194D-01 -1.15002D-02 2.59962D-01 1.46448D+00 1.67425D-01 4.84412D-01 3.70556D+00 2.76946D-01
28 -2.94408D-01 -2.07613D-01 2.45302D-01 1.13798D-01 1.47409D-01 -1.94121D-01 -3.22157D-01 2.40659D-01 -1.59874D+00 4.63536D+00
29 -1.08348D-01 -7.59564D-01 -1.42331D+00 8.50242D-02 2.55173D-02 2.87186D-01 -2.07119D-02 -2.96471D-01 7.38020D-01 1.40485D+00
30 2.46540D-01 -4.34222D-01 -6.23400D-01 1.43876D-02 6.63399D-03 -7.28554D-03 1.00419D-01 -2.35550D-01 1.70518D+00 -7.35964D+00
31 9.44237D-02 -3.27082D-01 1.23566D-01 -3.96162D-02 3.68468D-03 2.35475D-01 -2.35291D-01 -2.83619D-01 3.20071D+00 -3.27641D+00
32 4.86261D-03 3.52393D-01 8.43435D-01 -8.91195D-02 5.15812D-02 -2.29117D-01 1.21251D-01 1.27491D-01 1.37321D-01 -4.05124D-01
33 -1.32067D-01 -6.02160D-01 -6.09133D-01 7.57442D-02 1.34180D-01 -2.29401D-01 -3.01805D-01 -1.50557D-01 -3.77548D+00 3.75056D+00
34 1.25549D-02 1.46207D-01 1.15596D+00 7.94911D-02 1.06038D-01 -2.65538D-01 -2.92747D-01 7.86601D-01 -5.26006D+00 -1.55637D+00
35 3.55603D-02 2.29950D-02 7.66648D-01 -9.53713D-02 6.97735D-04 -3.31052D-01 1.60792D-01 1.64326D-01 6.80006D-01 -5.02311D-01
36 -2.90683D-01 9.14387D-02 -8.00261D-02 6.66870D-03 -2.60602D-01 2.05502D-01 -4.46092D-02 -1.35267D+00 8.14904D+00 3.96756D+00
37 -7.61280D-03 -1.14979D-01 -2.58825D-01 -3.18326D-02 -1.90482D-02 2.67838D-01 9.11214D-02 -1.52371D-01 -1.30238D+00 -1.51121D-01
38 -8.94532D-02 1.03701D-02 5.17623D-02 -1.00382D-01 7.94402D-02 -1.44611D-01 5.52550D-01 6.65891D-02 1.58149D-01 -9.70486D-02
39 4.31837D-02 -2.14975D-01 -2.54828D-02 2.97321D-02 1.29183D-01 -2.90558D-01 -8.08247D-02 -4.16824D-01 -2.49036D+00 7.14396D-02
40 -4.04911D-03 -1.19931D-01 1.31411D-02 5.15859D-03 -8.05322D-02 -1.27894D-01 9.39478D-02 -1.12415D-01 -4.59152D-01 -9.25493D-02
41 -1.45091D-03 2.83248D-02 -3.25277D-02 2.80853D-02 -3.50899D-02 3.76018D-02 -5.90875D-02 -8.28635D-02 -1.39517D-01 1.19087D-01
42 -3.69204D-02 4.07132D-02 -4.49993D-03 5.44350D-04 -3.43571D-02 2.58650D-03 8.13222D-02 -8.76662D-03 -2.60106D-02 3.52972D-03
43 2.87602D-02 1.39346D-01 4.25255D-02 2.58012D-02 1.72138D-02 1.82586D-02 -3.94459D-02 -4.38642D-02 -9.06306D-02 1.13254D-01
44 -6.27340D-03 1.45949D-02 2.42032D-02 -1.64307D-02 -2.71642D-02 1.00916D-01 -3.70734D-02 -1.49301D-02 -1.89326D-01 1.91493D-02
45 -2.43400D-02 -1.19919D-02 1.36046D-02 -6.54459D-02 -1.32776D-02 4.39932D-02 9.50412D-02 3.84069D-02 1.07213D-01 -3.85169D-02
46 -1.93952D-01 9.07280D-02 -5.39434D-01 3.95561D-02 7.54898D-01 -8.58318D+00 -3.28119D-01 -4.29877D-01 -1.33201D+00 2.09801D-01
47 -2.37830D-02 4.57100D-01 3.48198D-01 -1.01844D+00 -6.18768D-01 -7.31982D-01 -5.68323D+00 4.18535D-01 -1.42769D-01 -9.59556D-02
48 -2.16086D-01 -3.43928D+00 -2.54541D-01 4.25352D-01 8.92752D-02 -5.69255D-02 5.00748D-01 -8.74396D+00 -1.39213D+00 2.46075D-01
49 1.34553D-01 3.36338D-01 2.42856D-01 1.66288D-01 -6.28396D-01 -2.45254D+00 2.18220D+00 -1.64104D+00 1.09028D-01 5.62805D-02
50 1.15113D-02 -3.17081D-01 -1.34038D-01 3.02250D-03 2.65878D-01 1.94775D+00 3.81182D-01 6.70662D-01 -2.93896D-02 1.04553D-01
51 1.81935D-01 -2.75227D-01 -5.30695D-01 2.38848D-01 -2.18335D-01 -2.68620D+00 1.22496D+00 3.18217D-01 1.45930D-01 9.97555D-02
52 -4.57639D-02 3.07553D-02 -4.81158D-02 9.26898D-02 -1.33344D-01 1.63761D+00 -1.42963D-01 -4.15290D-01 -5.83557D-02 -1.74385D-02
53 1.37822D-01 -1.46438D-01 -1.11562D-01 -1.78642D-01 2.62586D-01 3.87132D-01 4.18395D-01 -1.78348D+00 2.62568D-01 1.06229D-03
54 -2.42881D-02 -5.37124D-02 -1.07553D-01 -4.81517D-01 1.54528D-01 2.46765D-01 -2.48367D+00 -3.54917D+00 3.35960D-01 -1.28150D-01
55 -1.50890D-01 5.97597D-01 -5.48276D-01 -3.30473D-01 -5.28052D-01 2.23701D-01 1.05907D-02 -7.02734D-01 -3.24172D-01 -6.56095D-03
56 -8.27770D-02 1.95822D-02 7.36295D-01 -1.19414D+00 1.37470D-01 1.88018D-02 5.81125D-01 1.35959D-01 -2.60599D-03 -1.25897D-01
57 -4.61301D-02 -2.87263D+00 1.68097D-01 -1.76541D-01 1.10326D-01 -6.37473D-01 2.80138D-02 2.97861D-02 1.88327D-02 2.27041D-02
58 3.20839D-02 -1.49586D-01 3.87967D-01 8.82281D-02 4.11550D-01 1.10609D-01 -7.28889D-03 1.37897D-01 -2.54167D-02 9.79037D-03
59 1.78534D-01 9.34010D-03 -3.48850D-01 1.78264D-01 -1.16677D-01 -1.71307D-02 -7.46138D-02 -5.37249D-02 2.30079D-02 1.33547D-02
60 2.98961D-02 -9.83058D-02 -8.15158D-03 1.59841D-01 2.62435D-01 -1.43601D-02 2.90370D-02 -2.05347D-01 -1.01597D-01 -7.10800D-03
61 4.16580D-02 -6.10744D-01 1.17463D-01 1.35735D-01 6.42424D-01 -8.45768D-02 7.98522D-03 1.96452D-01 2.05934D-02 1.48621D-02
62 6.96546D-02 1.09732D-02 -4.57936D-01 -2.91987D-02 -5.37201D-02 -5.65717D-03 -3.20727D-02 -3.53326D-02 1.37429D-02 1.40149D-02
63 1.03149D-02 -4.31864D-01 8.88568D-01 -4.46178D-02 -3.70999D-01 1.20804D-02 -1.09174D-04 1.54107D-01 1.40566D-01 -1.70687D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 5.15258D+01
22 -6.81911D+00 4.46382D+01
23 3.77073D-01 -1.60241D+00 1.30464D+01
24 -2.14351D+01 -2.06188D+00 1.53662D+00 5.79856D+01
25 3.74550D+00 1.57022D+00 -2.72312D-01 -1.51094D-01 4.70327D+01
26 1.31670D+00 -1.52619D-01 5.79743D-01 2.03451D-02 1.91534D-01 4.54844D+01
27 -1.34897D+01 6.88811D-01 6.36822D-02 -2.82683D+00 4.83465D+00 -6.78973D-01 4.20973D+01
28 1.96929D+00 -1.43607D-01 8.36601D-02 -3.19181D-01 -1.41047D+01 1.21267D+01 4.89453D+00 5.30560D+01
29 -9.94970D-01 1.31550D-01 -4.15445D-02 -3.29891D-01 1.14619D+01 -7.82728D+01 -2.38603D+01 -4.51574D+01 2.94228D+02
30 -3.78891D+00 2.94485D-01 3.83312D-01 -3.99586D-01 4.81653D+00 -2.49669D+01 -2.14100D+01 -2.06317D+01 9.37041D+01 8.36901D+01
31 3.81386D+00 -7.10091D-01 2.40837D-01 4.43753D-01 -3.44791D+01 2.05906D+01 -2.75635D+01 -3.48528D+00 1.99901D+00 -4.17740D+00
32 -8.02270D-01 7.47034D-03 1.08734D-01 4.00568D-01 1.94589D+01 -3.31798D+01 2.85336D+01 1.51045D+01 -1.54699D+01 2.06458D+01
33 -7.11494D+00 1.08893D+00 2.43223D-01 -9.00230D-01 -2.71938D+01 2.82053D+01 -5.10297D+01 5.53166D+00 -3.87662D+00 9.05984D+00
34 3.62915D-01 -2.47313D-01 4.17447D-01 -3.98151D-02 -7.44088D+01 -3.09514D+01 -1.14325D+01 5.24060D+00 1.08275D+00 -1.78705D-01
35 -5.77718D-01 2.18765D-02 6.98678D-02 2.46409D-01 -3.07281D+01 -2.79903D+01 -4.57560D+00 -2.63769D+01 -1.32961D+01 -4.92589D+00
36 1.23079D+00 1.10022D-02 7.94910D-02 2.45122D-01 -1.19631D+01 -5.63834D+00 -1.64116D+01 -1.07791D+01 -3.31134D+00 -1.88920D+00
37 -1.48772D+00 -8.89441D+00 -6.37192D-02 1.55892D-01 -1.91238D-01 2.04076D-01 1.35451D-01 1.44353D-01 6.67838D-02 4.84513D-01
38 2.45418D-01 1.99427D-01 -5.74735D+00 9.32705D-01 1.11366D-01 -5.58652D-01 1.70038D-02 -1.77641D-01 -4.24289D-02 -6.96045D-01
39 6.49987D-01 -1.94609D-01 6.68653D-01 -8.37789D+00 3.56769D-02 -1.14718D-01 8.23716D-02 -2.91310D-01 6.05002D-03 -4.65403D-01
40 3.94506D-01 -2.23287D+00 -1.74106D+00 -3.11739D+00 2.91377D-02 -5.68829D-02 -1.23622D-02 4.60093D-02 3.90133D-02 -4.37447D-02
41 1.00354D-01 -1.18207D+00 7.34922D-01 -1.18768D+00 9.12076D-03 1.16467D-01 -1.56062D-02 1.23735D-01 5.22084D-02 1.83811D-01
42 1.00391D-01 -2.05656D+00 -1.21480D+00 -3.14131D-01 -1.84260D-02 -1.62484D-02 5.24370D-04 1.90347D-01 9.97893D-02 1.41053D-01
43 2.38187D-01 -2.41646D+00 2.37445D+00 2.37939D+00 -1.25146D-01 -6.24823D-03 -1.72120D-01 -1.64438D-01 -7.62898D-03 -1.48106D-01
44 -1.71693D-01 1.55944D+00 2.43660D-01 -1.32488D+00 2.51168D-02 -5.47108D-02 1.06338D-01 -1.92495D-02 8.56489D-02 2.07065D-01
45 -5.03921D-01 1.59305D+00 -1.11048D+00 6.21368D-01 -2.88339D-01 2.92920D-01 -3.10915D-01 2.27170D-01 2.97031D-01 2.47033D-01
46 -2.42961D+00 -4.58357D-01 1.04957D-01 8.69088D-02 1.05876D-01 -2.00960D-02 -9.41968D-02 -1.26142D-01 6.06687D-02 -2.07120D-02
47 8.95309D-02 8.26899D-02 5.41754D-01 1.53328D-01 -1.16134D-01 -5.34174D-01 -1.18046D-01 6.51663D-01 -9.10185D-02 -2.00649D-01
48 7.06208D-01 2.19103D-01 -1.09532D-01 3.54545D-01 2.68410D-03 -2.45300D-01 -2.32570D-01 8.05553D-01 -1.02938D-01 -7.00215D-02
49 -2.70435D-01 -8.93396D-02 -1.07656D-01 -7.21290D-02 -8.22292D-03 5.12832D-02 1.61848D-02 1.44666D-01 -9.47373D-02 1.12722D-01
50 2.05669D-01 5.37142D-02 -5.41092D-02 -7.10092D-02 5.65484D-03 1.07838D-01 -1.59174D-02 -2.66099D-01 7.27514D-02 -4.60713D-02
51 -4.83295D-01 -1.31070D-01 -3.23999D-02 -2.91902D-02 2.23942D-03 3.43361D-02 3.09855D-02 -1.64253D-01 -2.21816D-02 2.52635D-02
52 1.90219D-01 5.68684D-02 -7.30998D-02 1.16648D-01 -4.42013D-01 -2.59734D-01 -1.59522D-01 1.77856D-01 -4.48158D-01 -5.50398D-02
53 9.09215D-02 -3.81203D-02 -2.95529D-02 -9.07145D-02 -6.30439D-02 -4.29342D-02 3.86570D-02 -1.22289D-01 9.01978D-02 1.54321D-01
54 -2.70111D-01 -5.44187D-02 8.71116D-02 3.66010D-02 7.65011D-03 1.20413D-01 5.76854D-02 -2.51708D-01 1.45775D-01 -1.50651D-02
55 -1.86134D-02 -4.02210D-01 6.95231D-03 -3.17583D-01 9.58479D-03 -1.43132D-02 -1.09810D-01 4.49808D-02 3.22999D-01 -2.27058D-01
56 -7.13938D-02 1.25596D-01 5.87096D-01 -6.56097D-03 -3.72646D-02 -4.31511D-02 3.41187D-02 3.33097D-02 -3.23219D-01 -1.60690D-01
57 -3.69602D-01 -3.83016D-01 -8.76940D-03 7.16703D-01 -6.26653D-02 1.22855D-01 8.31783D-02 6.94327D-02 -8.71854D-02 -7.49232D-02
58 8.73590D-02 2.17013D-01 5.83251D-03 -1.80200D-01 1.33778D-02 -1.53727D-02 8.11575D-03 -4.61447D-02 1.38060D-02 7.49202D-02
59 1.25994D-02 -2.84212D-02 -3.53534D-02 4.25499D-02 1.53037D-02 -9.83870D-03 -1.19248D-02 2.26552D-03 1.35218D-01 3.97539D-02
60 -2.17658D-02 8.55766D-02 2.96860D-02 -1.23954D-01 3.19017D-02 -6.99241D-02 -1.60173D-02 7.54302D-03 -4.95986D-02 6.17123D-02
61 -6.14291D-02 -1.26575D-01 -5.00986D-03 8.98866D-02 -8.87054D-04 2.31165D-02 5.24999D-02 -5.40055D-02 -1.52439D-01 6.35757D-02
62 4.95673D-02 -4.89517D-02 -7.69812D-02 1.42741D-02 6.18027D-03 -8.96097D-03 -5.27657D-03 -4.14819D-03 1.76586D-01 8.38485D-02
63 4.08372D-02 1.72619D-01 -1.52506D-04 -3.39414D-02 5.23155D-03 -1.89265D-02 1.35515D-02 2.57070D-02 1.67501D-02 -1.15248D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.30385D+02
32 -7.66090D+01 1.20340D+02
33 1.01340D+02 -1.05745D+02 1.96384D+02
34 -1.21175D+01 -5.52284D+00 -2.60700D+00 2.81897D+02
35 1.48659D+01 8.49885D+00 3.65301D-01 1.15305D+02 1.00689D+02
36 -1.73904D+01 -1.18138D+01 -1.96175D+00 4.15807D+01 2.07217D+01 6.44502D+01
37 -4.53996D-01 -1.52057D-02 1.72969D-01 2.98939D-01 -5.19122D-01 4.27496D-01 4.50956D+01
38 2.95637D-01 1.89406D-02 6.09281D-02 1.53379D-01 7.36296D-01 6.97033D-02 -3.23214D+00 3.54287D+01
39 2.63869D-01 -6.03078D-02 8.22692D-02 -4.11266D-01 7.67253D-01 -1.16276D+00 1.03848D+00 2.26797D+01 4.73190D+01
40 9.64597D-02 -1.26411D-02 2.97991D-02 -1.94906D-03 4.78886D-03 -1.51838D-02 -1.49637D+01 -6.29224D+00 -9.38765D+00 1.36243D+01
41 -1.41934D-01 7.29646D-03 1.16243D-02 -1.40556D-01 -3.09762D-01 -1.36203D-02 -6.14975D+00 -1.30639D+01 -1.09486D+01 7.09493D+00
42 -3.62680D-02 4.35920D-02 5.63323D-02 5.36710D-02 -1.97123D-01 8.36978D-02 -9.20161D+00 -1.11888D+01 -2.06182D+01 1.05509D+01
43 7.54783D-02 5.49099D-02 -7.42714D-02 -1.08431D-01 4.47356D-01 -4.49141D-01 -1.65393D+01 8.97740D+00 8.56209D+00 3.12690D+00
44 8.06969D-02 1.28839D-01 3.59608D-02 2.91326D-01 -1.87853D-01 3.77859D-01 8.95358D+00 -1.54540D+01 -1.08666D+01 5.08785D-01
45 -5.08772D-01 1.44092D-02 7.65664D-02 -4.19065D-01 -3.62725D-01 -1.22302D-01 8.11935D+00 -1.09612D+01 -1.65292D+01 1.01309D+00
46 -7.70938D-01 -3.44918D-01 2.25622D-01 1.90719D-01 6.16267D-02 5.34122D-02 -8.55892D-03 -1.00099D-01 -2.83132D-01 4.13803D-02
47 -9.43944D-02 7.62188D-01 -1.23210D-01 -1.70950D-01 6.59238D-02 -2.66566D-01 -6.61085D-02 2.36703D-01 2.06932D-01 -5.43714D-03
48 1.09268D+00 8.36647D-01 5.18109D-03 -6.16280D-02 7.09049D-02 -5.12519D-01 -2.75994D-01 1.67127D-01 2.70618D-01 9.92131D-02
49 9.87501D-02 1.17166D-01 3.77758D-02 3.61740D-02 -5.33769D-02 -2.58628D-02 3.03707D-02 8.18014D-02 1.24147D-01 -8.38604D-02
50 1.82952D-02 -3.16428D-01 7.84549D-02 3.12583D-02 -2.67155D-03 1.29016D-01 -5.15666D-03 -9.20682D-02 -8.65715D-02 3.72039D-02
51 -1.38426D-01 -1.08687D-01 1.97371D-03 2.33992D-02 6.05532D-03 1.17181D-01 1.06362D-01 9.21244D-04 1.02932D-02 -8.46859D-02
52 -6.17930D-01 2.90780D-01 -4.52495D-01 -5.65504D-02 5.47416D-02 -4.16609D-01 -9.59608D-03 2.01202D-01 2.70768D-01 -6.28270D-02
53 -3.63335D-01 -1.41638D-01 -7.88509D-02 5.87845D-03 1.34642D-01 3.25424D-02 2.75011D-02 -9.88288D-02 -1.21260D-01 7.83007D-03
54 -2.80926D-01 -5.87283D-01 2.43618D-01 6.08784D-02 -8.74624D-02 3.84288D-01 1.32135D-01 -1.43322D-01 -1.90628D-01 -3.02989D-02
55 -6.98457D-02 2.13211D-01 4.16754D-02 -7.63902D-02 2.59663D-01 -2.10890D-01 -2.31617D-02 1.70164D-01 2.63762D-01 5.65427D-02
56 -1.49115D-01 5.08591D-02 -1.23187D-01 1.87735D-01 6.43562D-02 -3.01882D-02 -3.04050D-02 5.23924D-01 5.57621D-01 -7.46775D-02
57 -1.19089D-01 9.07619D-02 -5.80196D-02 1.27387D-01 7.88566D-02 8.37822D-02 3.00381D-01 1.10691D-01 3.07623D-01 -1.70623D-01
58 1.42006D-02 -1.30091D-01 1.03763D-01 -2.74063D-02 -8.36475D-02 -4.94187D-02 -1.62530D-03 -2.12953D-01 -3.10460D-01 1.04456D-01
59 5.13084D-02 5.11108D-03 2.99407D-02 -7.13383D-02 -1.33200D-02 3.54505D-02 2.50222D-02 -2.44217D-01 -3.11984D-01 4.38758D-02
60 6.93192D-02 -9.54130D-02 1.02710D-02 1.87922D-02 -6.63085D-02 -3.30444D-02 -1.43810D-01 -1.15086D-01 -1.86983D-01 1.03452D-01
61 -4.68794D-02 -9.19554D-02 1.59598D-02 5.76292D-02 -9.37417D-02 1.27675D-02 4.23594D-02 -9.74264D-02 -3.89774D-02 -1.18592D-02
62 5.32355D-02 -2.77277D-02 1.00690D-01 -1.01445D-01 -2.13518D-02 4.15071D-02 1.25136D-02 -1.75489D-01 -1.69773D-01 8.91271D-03
63 2.36628D-02 4.72951D-03 1.09908D-02 8.25152D-03 4.89633D-03 -2.23721D-02 -1.20183D-01 4.25603D-02 -1.11939D-02 2.63404D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 1.37667D+01
42 1.59558D+01 2.31512D+01
43 -2.74379D-01 -2.10839D-01 1.50866D+01
44 -2.25460D+00 -4.44653D+00 -1.04403D+01 1.65480D+01
45 -4.61532D+00 -3.58990D+00 -9.56072D+00 1.55803D+01 1.90044D+01
46 5.34307D-02 7.41493D-02 -2.47384D-02 9.68496D-02 1.21818D-01 4.50992D+01
47 -8.54917D-02 -6.95798D-02 7.62041D-02 -1.12839D-01 -1.27800D-01 -1.96453D+01 3.71051D+01
48 -3.65276D-02 -4.59396D-02 1.57169D-01 -7.31259D-02 -1.21307D-01 -1.47702D-01 1.25976D+01 4.58489D+01
49 -5.07312D-02 -5.80641D-02 1.74445D-02 -5.19152D-02 -4.09346D-02 -2.49033D+01 1.37972D+01 -2.53745D+00 2.69726D+01
50 4.60536D-02 3.07737D-02 -2.80641D-02 4.09458D-02 3.10156D-02 1.35393D+01 -1.50472D+01 5.86357D-01 -1.85063D+01 1.63281D+01
51 -1.93501D-02 -3.55350D-02 -2.50453D-02 -1.15111D-02 6.29311D-03 -2.86140D+00 6.43730D-01 -8.62430D+00 1.77149D+00 9.81397D-01
52 -6.55621D-02 -1.14136D-01 7.73107D-02 -1.01028D-01 -1.39030D-01 -9.28394D+00 5.11544D+00 3.76988D+00 -1.49875D+00 4.18616D+00
53 4.07084D-02 5.06327D-02 -4.43327D-02 6.44812D-02 7.23371D-02 5.09464D+00 -1.50988D+01 -1.28118D+01 3.60332D+00 -2.62689D+00
54 4.61019D-02 5.96774D-02 -1.12736D-01 9.63099D-02 1.32102D-01 4.55516D+00 -1.28805D+01 -2.42649D+01 2.30140D+00 -2.14004D+00
55 -8.67392D-02 -2.13855D-01 1.00782D-01 -2.73431D-02 -1.63282D-01 4.36411D-01 -1.99813D-01 5.10796D-02 -2.69369D-01 7.09650D-02
56 -1.30951D-01 -2.28921D-01 2.20472D-01 -2.52494D-01 -2.85325D-01 -6.23868D-01 6.47904D-01 3.79847D-01 3.67287D-01 -2.40271D-01
57 -7.61654D-02 -1.72003D-01 -1.00744D-01 -2.77822D-02 -9.76792D-02 3.23460D-02 -8.17844D-02 -2.85145D-01 -2.18499D-02 2.98710D-02
58 1.03685D-01 1.59719D-01 -6.84606D-02 8.81359D-02 9.74015D-02 -1.64222D-01 8.34080D-02 -3.56805D-04 1.39433D-01 -6.38730D-02
59 7.78740D-02 1.50600D-01 -1.36085D-01 1.31471D-01 1.55555D-01 1.96718D-01 -2.23510D-01 -1.48159D-01 -1.24744D-01 8.77427D-02
60 8.79806D-02 1.56880D-01 5.66695D-03 2.56188D-02 7.75792D-02 -1.50972D-02 1.23427D-01 9.80352D-02 6.47656D-02 -3.17103D-02
61 2.35078D-02 6.18671D-02 -9.90683D-02 4.37712D-02 6.12252D-02 -2.44721D-01 1.57547D-01 -9.06673D-03 1.60699D-01 -5.55525D-02
62 3.98128D-02 7.09426D-02 -8.16875D-02 9.12429D-02 1.01875D-01 3.47471D-01 -3.34454D-01 -2.33487D-01 -2.28628D-01 1.41081D-01
63 -1.28491D-02 7.72410D-03 7.23088D-02 -2.70954D-02 -1.25780D-02 3.18963D-02 -1.22578D-02 2.51372D-02 -4.49002D-02 2.90793D-02
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 7.19832D+00
52 3.59797D+00 9.44499D+00
53 -2.88325D+00 -8.53749D+00 1.63778D+01
54 1.24070D+00 -6.52887D+00 1.64222D+01 2.49007D+01
55 5.02859D-02 -1.25417D-01 7.35692D-02 -1.88696D-02 6.04898D+01
56 8.22950D-02 1.21625D-01 -2.59091D-01 -2.59303D-01 -2.71278D+00 1.69071D+01
57 8.11618D-02 3.05377D-02 3.68856D-02 6.00836D-02 9.66414D+00 -1.48855D+00 5.07319D+01
58 3.24521D-02 1.40089D-02 -1.47142D-02 4.94396D-02 -1.51430D+01 7.38030D-01 -1.04003D+01 1.74953D+01
59 -3.80053D-02 -2.90058D-02 8.66755D-02 7.30639D-02 9.82967D-01 -5.31204D+00 1.18165D+00 -1.04123D+00 1.92276D+00
60 -6.43529D-02 -9.35953D-03 -7.75098D-02 -1.29825D-01 -1.04953D+01 1.00126D+00 -2.90688D+01 1.46243D+01 -1.32152D+00 3.19474D+01
61 1.29000D-02 4.94838D-02 -5.36943D-02 -1.93176D-02 -3.42893D+01 1.32966D+00 -3.49120D-01 -4.61889D+00 3.52357D-01 -4.00444D+00
62 -2.51524D-02 -7.32528D-02 1.48021D-01 1.89438D-01 1.73714D+00 -5.32583D+00 3.34650D-01 2.60205D-01 1.67636D+00 6.62559D-02
63 -4.09852D-02 -9.92123D-03 -1.15427D-02 -3.46929D-02 -9.81690D-02 1.23859D-01 -8.77667D+00 -5.49423D+00 2.30381D-01 6.44690D-02
61 62 63
----- ----- ----- ----- -----
61 4.04465D+01
62 -1.88648D+00 1.94094D+00
63 2.67358D+00 -2.57774D-01 8.45961D+00
center of mass
--------------
x = -0.02904795 y = -0.00251739 z = 0.04663290
moments of inertia (a.u.)
------------------
3426.445362236575 192.860328214016 93.644246072825
192.860328214016 6484.648319476594 -65.761471139898
93.644246072825 -65.761471139898 3318.019522166676
Rotational Constants
--------------------
A= 0.018486 cm-1 ( 0.026596 K)
B= 0.017325 cm-1 ( 0.024927 K)
C= 0.009265 cm-1 ( 0.013329 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 84.600 kcal/mol ( 0.134818 au)
Thermal correction to Energy = 93.103 kcal/mol ( 0.148370 au)
Thermal correction to Enthalpy = 93.695 kcal/mol ( 0.149313 au)
Total Entropy = 118.087 cal/mol-K
- Translational = 42.143 cal/mol-K (mol. weight = 227.0178)
- Rotational = 32.649 cal/mol-K (symmetry # = 1)
- Vibrational = 43.295 cal/mol-K
Cv (constant volume heat capacity) = 48.851 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 42.892 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 -0.00 -0.00 0.00
1 0.02435 -0.03426 -0.00039 0.06263 0.03848 0.01269
2 0.00325 -0.01626 -0.07292 0.03530 -0.05619 -0.03718
3 -0.00598 -0.05379 -0.00128 -0.04467 -0.00377 -0.01107
4 0.03602 -0.03142 0.00120 0.04633 0.02988 0.00959
5 0.00422 -0.00667 -0.06112 0.02180 -0.02754 -0.04121
6 -0.01229 -0.05516 -0.00194 -0.03606 0.00138 -0.00946
7 0.03685 -0.03092 0.00060 0.04465 0.03033 0.01019
8 0.00738 0.00282 -0.07949 0.00247 0.00069 -0.01999
9 -0.02924 -0.05881 -0.00357 -0.01300 0.01535 -0.00523
10 0.05181 -0.02709 0.00216 0.02342 0.01999 0.00675
11 0.00865 0.01514 -0.06461 -0.01491 0.03748 -0.02492
12 -0.03745 -0.06038 -0.00378 -0.00203 0.02267 -0.00354
13 0.05239 -0.02657 0.00133 0.02195 0.02091 0.00764
14 0.01112 0.02248 -0.07913 -0.02992 0.05929 -0.00825
15 -0.05067 -0.06306 -0.00456 0.01579 0.03404 -0.00055
16 0.06602 -0.02394 0.00481 0.00410 0.00846 0.00215
17 0.00665 0.01780 -0.03056 -0.01253 0.04554 -0.05186
18 -0.02823 -0.05842 -0.00295 -0.01455 0.01503 -0.00582
19 0.06625 -0.02424 0.00570 0.00439 0.00703 0.00111
20 0.00342 0.00874 -0.01009 0.00650 0.01860 -0.07458
21 -0.01101 -0.05476 -0.00144 -0.03794 0.00069 -0.01003
22 0.05059 -0.02817 0.00387 0.02649 0.01813 0.00493
23 0.00232 -0.00352 -0.02714 0.02336 -0.01801 -0.06778
24 -0.00364 -0.05332 -0.00114 -0.04782 -0.00578 -0.01161
25 0.08208 -0.02012 0.00720 -0.01818 -0.00366 -0.00234
26 0.00130 0.01186 0.02684 0.00870 0.02803 -0.10366
27 -0.00129 -0.05204 0.00143 -0.05185 -0.00546 -0.01370
28 0.08448 -0.02563 0.02212 -0.01095 -0.02695 -0.01966
29 0.00078 0.01313 0.03724 0.00867 0.03187 -0.11160
30 0.00125 -0.05806 -0.01838 -0.04822 -0.02685 -0.00146
31 0.09273 -0.01429 0.00089 -0.03870 -0.00009 0.00369
32 0.00237 0.02043 0.03460 -0.00391 0.05362 -0.10492
33 -0.00804 -0.05001 0.01145 -0.04642 0.01037 -0.01886
34 0.08115 -0.01746 0.00017 -0.02189 0.00719 0.00579
35 -0.00088 0.00442 0.03716 0.02304 0.00590 -0.11687
36 0.01042 -0.04617 0.01282 -0.07140 -0.00524 -0.02322
37 0.04874 -0.02914 0.00488 0.02998 0.01764 0.00399
38 -0.00104 -0.01412 -0.00898 0.04448 -0.04955 -0.08951
39 0.01446 -0.04966 -0.00011 -0.07220 -0.02138 -0.01568
40 0.03931 -0.02737 -0.00615 0.03608 0.03894 0.01762
41 -0.00202 -0.02335 -0.01964 0.05761 -0.07712 -0.08622
42 0.02063 -0.04387 0.01411 -0.08541 -0.01335 -0.02597
43 0.05648 -0.03183 0.01688 0.02712 -0.00420 -0.01058
44 -0.00258 -0.01297 0.01489 0.04734 -0.04604 -0.10883
45 0.02187 -0.05282 -0.01395 -0.07715 -0.04149 -0.00818
46 0.08154 -0.02015 0.00688 -0.01761 -0.00291 -0.00192
47 0.00816 0.03119 -0.01624 -0.03180 0.08551 -0.05568
48 -0.03781 -0.06050 -0.00395 -0.00149 0.02285 -0.00337
49 0.08361 -0.01522 -0.00344 -0.02820 0.01118 0.00964
50 0.01041 0.03785 -0.02944 -0.04542 0.10531 -0.04053
51 -0.04997 -0.05852 0.00894 0.01009 0.04640 -0.00936
52 0.09096 -0.02238 0.01899 -0.02290 -0.02581 -0.01679
53 0.00710 0.03466 0.00725 -0.03285 0.09594 -0.07326
54 -0.03308 -0.06423 -0.01799 -0.00281 0.00500 0.00476
55 0.02144 -0.03448 -0.00194 0.06586 0.04233 0.01478
56 0.00946 -0.00027 -0.11581 0.00036 -0.00867 0.00859
57 -0.03878 -0.06099 -0.00488 0.00013 0.02284 -0.00259
58 0.00849 -0.03780 -0.00328 0.08424 0.05126 0.01775
59 0.00825 -0.01128 -0.12794 0.01612 -0.04153 0.01204
60 -0.03103 -0.05948 -0.00461 -0.01025 0.01600 -0.00422
61 0.02275 -0.03385 -0.00250 0.06349 0.04245 0.01527
62 0.01225 0.00840 -0.13109 -0.01701 0.01712 0.02672
63 -0.05373 -0.06415 -0.00615 0.02041 0.03532 0.00105
7 8 9 10 11 12
P.Frequency 55.34 57.84 62.07 92.26 116.90 133.59
1 0.00151 0.00322 0.00386 0.00395 0.01915 0.03671
2 -0.00298 -0.00744 0.01515 -0.01013 -0.06890 0.05940
3 0.00181 -0.00453 0.00075 -0.00927 0.02096 0.01358
4 0.00152 0.00076 0.00286 0.00342 0.01274 0.03265
5 0.00281 0.00054 0.00604 -0.03164 -0.07484 0.05990
6 0.00157 -0.00281 0.00107 -0.00932 0.02219 0.01440
7 0.00125 0.00154 0.00230 0.00432 0.00783 0.02818
8 0.00926 0.00971 -0.00116 -0.03211 -0.07605 0.05011
9 0.00011 -0.00047 -0.00019 -0.00851 0.01893 0.00963
10 0.00345 0.00058 0.00151 0.00699 0.01259 0.03614
11 0.00236 0.00318 -0.00896 -0.03344 -0.08487 0.05228
12 -0.00046 -0.00016 0.00054 -0.00840 0.01779 0.00955
13 0.00354 0.00050 0.00083 0.00852 0.01370 0.03666
14 -0.00505 -0.00088 -0.01836 -0.01349 -0.08596 0.04680
15 -0.00240 -0.00021 0.00256 -0.00927 0.02080 0.01171
16 0.00197 0.00010 0.00175 0.00399 0.01019 0.02734
17 0.00814 0.00124 0.00086 -0.04409 -0.05384 0.03578
18 -0.00196 0.00013 0.00113 -0.01029 0.01907 0.00968
19 0.00274 0.00101 0.00135 0.00532 0.00814 0.02504
20 0.02029 0.01748 0.00008 -0.06766 -0.01394 0.01066
21 0.00075 -0.00298 0.00089 -0.01170 0.01636 0.00551
22 -0.00025 0.00354 0.00229 0.00524 0.00995 0.03012
23 0.00264 0.00472 -0.00263 -0.04349 -0.04737 0.04050
24 0.00094 -0.00281 0.00075 -0.00812 0.01462 0.00787
25 0.01754 -0.01227 -0.00213 0.00701 -0.00188 0.01187
26 0.05614 0.05419 0.00259 -0.11532 0.08692 -0.06777
27 0.01175 -0.00997 -0.00095 -0.01247 0.01401 -0.00627
28 -0.00659 0.02536 0.00206 -0.00651 0.04972 0.02422
29 0.07020 0.06473 0.00317 -0.13292 0.11713 -0.09387
30 -0.03545 -0.01860 -0.00026 0.02461 -0.03964 0.06786
31 0.03870 -0.04145 -0.00734 0.01412 -0.03728 -0.00617
32 0.10562 0.03889 -0.00079 -0.13990 0.09850 -0.13477
33 0.03251 -0.00023 0.00042 -0.03363 0.04659 -0.04038
34 0.02730 -0.02958 -0.00403 0.01468 -0.02612 0.00709
35 0.02462 0.09045 0.00749 -0.12753 0.13277 -0.04177
36 0.04412 -0.01436 -0.00424 -0.02763 0.02792 -0.05302
37 -0.00176 0.00337 0.00192 0.00862 0.01739 0.03351
38 -0.02713 -0.01109 -0.01597 0.01905 -0.00291 0.00615
39 -0.00293 0.00328 -0.00004 0.01585 -0.02966 -0.01377
40 0.01902 -0.00797 0.00723 -0.04621 0.03302 0.06974
41 -0.01765 -0.14157 -0.04165 0.01914 0.03086 -0.01757
42 -0.02189 0.10639 0.01507 0.04794 -0.06429 -0.01674
43 -0.02549 0.01833 -0.00312 0.06835 0.01129 0.00109
44 -0.06317 0.10194 -0.00305 0.07672 0.00832 0.00133
45 0.01390 -0.09486 -0.01728 0.00633 -0.04657 -0.03360
46 -0.00187 -0.00222 0.00079 -0.01749 0.01064 -0.01386
47 -0.00819 -0.02752 0.01444 0.02145 -0.00796 0.00278
48 0.00183 0.00099 0.00219 0.00169 0.02296 0.03484
49 -0.09782 -0.01539 0.01386 -0.03211 0.03778 -0.03378
50 -0.13377 -0.04593 0.03304 0.00619 0.02744 -0.02111
51 0.04901 -0.00855 0.00535 0.07538 0.04052 0.06746
52 0.08708 0.00880 -0.01446 -0.02551 -0.01269 -0.04106
53 0.09864 -0.03595 0.00849 0.09704 -0.00225 -0.00839
54 -0.04870 0.01204 0.00172 -0.06258 0.00805 0.03407
55 -0.00156 0.00047 -0.00299 0.00437 -0.03775 -0.03667
56 0.01806 0.02253 0.00120 0.00944 0.01216 -0.01190
57 -0.00114 -0.00063 -0.00263 -0.00936 -0.00346 -0.02503
58 -0.00207 -0.00107 0.00021 0.00441 -0.07649 -0.09784
59 0.03580 0.00809 0.17265 0.02883 0.05225 -0.04631
60 0.00072 0.00013 0.00296 -0.00840 0.02331 0.00825
61 -0.00141 0.00209 -0.01064 0.00558 -0.03030 -0.03301
62 0.00688 0.04748 -0.16723 0.03097 0.06812 -0.03114
63 -0.00316 -0.00165 -0.00978 -0.01072 -0.04921 -0.09375
13 14 15 16 17 18
P.Frequency 182.88 183.04 191.63 289.41 316.49 320.74
1 0.00234 0.01088 0.01893 -0.00997 -0.09251 0.01018
2 0.22003 -0.02680 0.01234 -0.10582 -0.05666 0.01712
3 0.00081 -0.02623 -0.00564 0.00351 0.04539 0.01499
4 -0.00010 0.01453 0.01261 -0.00294 -0.04736 0.01296
5 0.13328 -0.01517 0.00871 -0.06736 -0.03123 0.00797
6 0.00077 -0.02709 -0.00330 -0.00045 0.02253 0.01147
7 -0.00582 0.01896 0.01165 -0.00531 -0.04936 0.00181
8 0.00144 -0.01552 0.00012 -0.12875 0.00641 0.00574
9 -0.00366 -0.02855 0.00484 -0.00760 -0.02665 0.01895
10 -0.00960 0.02063 0.00453 -0.00479 -0.00944 -0.01344
11 -0.13068 -0.01353 -0.00554 -0.06518 0.03739 -0.00404
12 -0.00580 -0.02434 0.00739 -0.00445 -0.04527 0.01261
13 -0.01483 0.02048 0.00404 -0.00682 -0.00785 -0.01561
14 -0.21869 -0.02442 -0.00931 -0.10251 0.06789 -0.00735
15 -0.00836 -0.02394 0.01404 -0.00071 -0.08694 0.03587
16 -0.00172 0.01697 0.00050 0.00149 0.03234 -0.03476
17 -0.08637 0.01108 -0.00271 0.07898 0.00300 -0.00346
18 -0.00573 -0.02506 0.01040 -0.00165 -0.02536 -0.00956
19 -0.00038 0.02165 0.00011 0.00509 0.03627 -0.01931
20 0.00114 0.03696 0.00017 0.10308 -0.00598 -0.00045
21 -0.00029 -0.02753 -0.00331 0.00153 0.03201 0.01436
22 0.00061 0.01809 0.01243 0.00615 -0.00127 0.02475
23 0.08876 0.00986 0.00706 0.07685 -0.01180 -0.00449
24 0.00556 -0.02315 -0.00912 0.00352 0.05395 0.00879
25 -0.00545 0.02469 -0.07171 -0.00017 0.08566 -0.02896
26 0.00096 0.08617 -0.00207 -0.06445 -0.00145 0.00822
27 -0.00383 -0.02338 -0.04710 -0.00717 0.06317 0.01210
28 -0.00398 0.05587 -0.55265 -0.08147 -0.06529 0.00241
29 0.00085 0.09959 0.02025 -0.13031 0.00882 0.01040
30 -0.00304 -0.04533 -0.33873 0.12169 -0.03820 0.01989
31 -0.01538 0.01064 0.06604 0.03391 0.17356 -0.04357
32 -0.00600 0.09017 0.42083 -0.12582 0.15995 -0.01478
33 -0.00285 -0.01301 0.15124 -0.07375 0.11115 0.00634
34 -0.00827 0.01141 0.13829 0.03835 0.15354 -0.04201
35 0.00867 0.11133 -0.44686 -0.12127 -0.16536 0.03918
36 -0.01301 -0.00588 -0.03443 -0.07478 0.11733 0.00506
37 -0.00473 0.01477 0.01306 0.00755 0.01002 0.07729
38 0.01914 -0.00890 0.00495 0.03384 0.00739 -0.00792
39 0.01135 0.03948 0.00618 0.01229 0.01977 0.00933
40 0.04572 -0.02294 0.00169 0.05201 0.07424 0.08856
41 -0.03733 -0.00096 0.00057 -0.01007 0.00817 -0.00789
42 0.02313 0.05546 0.01686 0.01732 -0.02000 0.00328
43 -0.06375 0.04034 0.02326 -0.04244 -0.03431 0.09870
44 -0.02362 -0.05130 0.00307 0.00016 0.03443 -0.00934
45 0.00679 0.09947 0.01569 0.00587 -0.04241 0.02683
46 0.00529 -0.04470 0.00827 -0.00943 0.00175 -0.04854
47 -0.01975 -0.00673 -0.00340 0.03513 -0.01046 0.00263
48 -0.01043 0.00503 0.00939 -0.00039 -0.02493 -0.06406
49 0.04067 -0.04272 0.01208 -0.03799 -0.00273 -0.04765
50 0.03021 -0.00038 0.00052 -0.00689 -0.01143 0.00217
51 0.03121 0.05143 -0.00016 -0.03848 0.03703 -0.10576
52 -0.02080 -0.11707 0.01338 0.01456 -0.07288 -0.04239
53 0.02656 -0.04569 -0.00592 -0.00277 -0.02646 0.01171
54 -0.05826 0.00743 0.01433 0.03972 -0.04178 -0.06936
55 0.00289 0.02047 -0.00363 0.00150 -0.02643 -0.01902
56 0.00002 -0.00008 -0.00180 -0.03557 0.00258 0.00187
57 0.00086 -0.03698 -0.00243 -0.00913 -0.01131 0.04371
58 0.01167 0.02034 -0.02074 0.01146 0.03625 -0.03859
59 -0.01730 0.00910 -0.00113 0.03864 0.00021 -0.00159
60 -0.00522 -0.03609 0.00763 -0.01086 -0.04950 0.05588
61 0.00284 0.02178 -0.00226 0.00473 -0.03305 -0.01883
62 0.01529 0.01232 -0.00102 0.03873 -0.00267 -0.00199
63 0.01219 -0.04273 -0.02223 -0.00227 0.06590 0.04205
19 20 21 22 23 24
P.Frequency 350.08 358.04 375.49 471.30 478.45 540.20
1 0.03676 -0.07781 0.01722 0.02239 0.00412 -0.09742
2 -0.02092 -0.01417 -0.18613 0.12428 -0.15480 -0.13738
3 -0.05836 -0.02059 0.01865 -0.02569 -0.07452 -0.01649
4 -0.00335 -0.04604 0.01603 0.00040 -0.01090 -0.06143
5 -0.00266 -0.00481 -0.08912 0.02203 -0.05370 -0.05933
6 -0.03931 -0.03832 0.02084 -0.01727 -0.06493 -0.03539
7 -0.01367 -0.06143 0.02334 -0.00081 -0.01322 -0.03872
8 -0.00688 0.00599 -0.00184 -0.05110 0.00058 0.12099
9 0.01836 -0.03829 0.01373 0.00037 -0.00652 -0.01578
10 0.03690 -0.05308 0.03299 0.02080 -0.05601 -0.05128
11 -0.00250 0.01503 0.08675 0.01955 0.05351 -0.07514
12 -0.01769 -0.02529 0.00738 -0.00494 0.02427 -0.02945
13 0.03543 -0.05069 0.03893 0.02631 -0.04998 -0.05780
14 -0.01741 0.02661 0.18616 0.12108 0.15101 -0.20693
15 -0.05955 -0.06089 0.01321 -0.01979 0.04702 -0.07888
16 0.05278 -0.00001 0.01803 0.01004 -0.07134 0.00020
17 0.02116 -0.00374 -0.03897 -0.02678 -0.09338 -0.00186
18 -0.02882 0.01420 -0.00593 -0.00875 0.01433 -0.00402
19 0.04944 -0.00481 0.00794 0.02263 -0.05662 0.01790
20 0.03629 -0.00221 -0.00139 -0.14851 0.00360 0.03500
21 -0.07572 -0.00396 0.00478 -0.04895 -0.03659 -0.02047
22 0.00038 0.01490 0.00630 0.00137 -0.01270 -0.01283
23 0.02334 0.00091 0.03729 -0.02719 0.09642 -0.06240
24 -0.05635 -0.00800 0.01975 -0.01385 -0.06625 0.00133
25 0.06500 -0.09121 -0.08365 0.03935 0.06763 0.01941
26 -0.00209 0.00620 0.00485 0.01172 -0.00387 -0.00222
27 -0.09018 -0.05739 -0.05148 -0.06295 0.03928 -0.04273
28 0.04050 -0.00074 -0.03450 0.12892 0.05678 -0.00738
29 -0.01753 0.00378 0.00326 0.08315 -0.00425 -0.02661
30 -0.06057 -0.00694 -0.02338 -0.20082 0.03519 0.00780
31 0.07442 -0.18998 -0.18249 -0.00383 0.20148 0.02618
32 -0.01079 -0.10151 -0.07114 0.07500 0.05587 -0.02844
33 -0.10341 -0.06060 -0.03361 0.01142 -0.01606 -0.06496
34 0.07530 -0.13270 -0.10756 -0.00373 0.07498 0.03392
35 -0.02058 0.12384 0.08837 0.07624 -0.07259 -0.02334
36 -0.09662 -0.13559 -0.14209 0.01085 0.17824 -0.06495
37 -0.01259 0.05276 -0.01627 -0.00043 0.02090 0.00075
38 -0.00107 -0.00374 0.04113 0.03642 0.04851 -0.01245
39 -0.02314 0.01114 0.03614 0.04287 -0.03823 0.05230
40 -0.04359 0.06676 0.03544 0.06662 0.02991 0.05611
41 -0.00605 -0.00069 0.01150 0.01008 -0.02774 0.01890
42 -0.00260 0.00100 0.03185 0.02888 0.01066 0.00260
43 0.00570 0.06141 -0.08966 -0.07028 0.02130 -0.02650
44 -0.01322 -0.01212 0.00328 0.01699 -0.01025 0.02581
45 0.00131 0.02519 0.02030 0.01369 0.01905 0.00122
46 0.02572 0.03265 0.02218 -0.03578 -0.03101 -0.00545
47 -0.00352 -0.00206 -0.04123 0.03933 -0.04685 0.00949
48 -0.00555 0.04062 -0.03272 0.02065 0.03408 0.00913
49 0.02144 0.03118 0.04315 -0.05596 0.02207 -0.01149
50 -0.00950 -0.00339 -0.01537 0.01574 0.02602 0.00757
51 0.03308 0.06098 0.01651 -0.04948 0.01947 0.00082
52 -0.00857 0.04369 -0.02194 0.02055 0.02730 0.00823
53 -0.01408 0.00505 0.00231 0.01359 0.00898 0.00370
54 -0.01246 0.04013 -0.08899 0.06991 0.01284 0.02416
55 -0.04635 -0.04444 0.01688 -0.00478 0.00824 0.04369
56 -0.00367 0.00080 -0.00081 -0.01777 0.00115 0.06619
57 0.07297 -0.02684 0.01157 0.00286 0.00566 0.02716
58 -0.05516 0.02459 -0.00630 -0.00211 -0.01169 -0.01018
59 0.00407 -0.00049 0.00449 0.00662 0.00230 -0.02499
60 0.07950 -0.07205 0.02783 0.00257 0.01749 0.06383
61 -0.04792 -0.05371 0.02055 -0.00400 0.00955 0.05127
62 0.00151 0.00058 -0.00490 0.00625 -0.00258 -0.02599
63 0.10360 0.05870 -0.01691 0.00771 -0.01921 -0.04657
25 26 27 28 29 30
P.Frequency 548.13 658.54 668.66 718.15 740.89 758.17
1 0.10457 -0.01602 -0.15241 -0.02518 0.00804 -0.02543
2 -0.18828 0.11187 -0.12969 -0.16572 -0.02732 -0.25206
3 0.01258 0.03397 0.09145 0.03923 0.09138 0.00632
4 0.06193 -0.03630 -0.05267 -0.03350 -0.01020 0.01334
5 -0.06626 0.04795 -0.00178 -0.03232 -0.00252 0.00891
6 0.03961 0.04242 0.03986 0.04585 0.10126 -0.01076
7 0.05344 -0.03548 -0.04079 -0.03680 0.00804 0.02146
8 0.09928 -0.04465 -0.00207 0.03665 0.00184 0.08081
9 0.03477 0.05949 -0.01973 0.06559 0.00761 -0.03311
10 0.06826 -0.01888 0.00718 -0.03399 0.07560 -0.00021
11 -0.04872 0.04682 0.00666 -0.03143 -0.00372 0.00909
12 0.04326 0.06184 -0.05876 0.05837 -0.05112 -0.02086
13 0.06120 -0.01712 0.01799 -0.04290 0.07467 -0.01375
14 -0.10745 0.09915 0.14594 -0.17245 0.01251 -0.24591
15 0.09252 0.05622 -0.16893 0.04992 -0.03087 0.00745
16 0.00091 -0.01234 0.05617 0.00750 -0.02583 -0.01298
17 -0.06310 -0.03193 -0.11085 0.09340 -0.01263 0.04080
18 0.01145 0.04896 0.00105 0.04983 -0.10579 -0.01868
19 0.00920 0.01841 0.08058 0.00037 -0.05354 -0.00254
20 0.03038 0.08233 -0.00242 -0.10081 -0.00036 -0.03628
21 -0.01415 -0.02943 0.04720 -0.00502 -0.03359 0.00043
22 0.00926 -0.03950 0.02943 -0.03133 -0.10845 0.02400
23 0.00937 -0.04003 0.10729 0.09056 0.02583 0.04182
24 0.00094 0.02614 0.05782 0.01563 0.02889 0.00482
25 0.01769 0.05790 0.00057 0.03229 -0.01201 -0.00271
26 -0.00274 0.00911 0.00042 -0.01591 -0.00003 -0.00878
27 -0.02448 -0.09768 -0.00894 -0.05399 -0.01548 0.00596
28 -0.01309 0.00792 -0.04270 0.12650 0.00290 0.04381
29 -0.02298 -0.03099 0.00261 0.06085 0.00177 0.02854
30 0.01327 -0.01433 -0.03560 -0.19831 -0.01172 -0.06799
31 0.02498 0.07716 -0.12037 -0.00373 0.01515 -0.02122
32 -0.02086 -0.02631 -0.02475 0.06221 0.00491 0.02837
33 -0.04285 -0.13613 0.05826 0.02638 -0.03328 0.04353
34 0.03116 0.08275 0.00782 -0.01701 -0.01988 -0.02558
35 -0.02464 -0.03134 0.03168 0.06177 -0.00012 0.02927
36 -0.04445 -0.12299 -0.14359 0.01798 0.02057 0.03979
37 -0.00459 -0.01393 0.00622 -0.00454 -0.04783 0.00313
38 0.00995 -0.06645 -0.02253 0.02765 -0.00802 -0.06122
39 -0.00129 0.05107 -0.03101 -0.04323 -0.00231 0.05305
40 -0.00967 0.01540 -0.05678 -0.00459 0.03968 -0.00823
41 0.00396 0.01098 -0.00366 -0.02637 -0.03965 0.02923
42 0.00985 -0.02600 -0.01896 -0.01403 -0.04592 -0.00094
43 -0.01909 0.02197 0.03566 0.03267 0.04810 -0.00487
44 -0.00111 0.02359 -0.02432 -0.00797 0.03474 0.00728
45 0.00172 -0.00680 -0.02433 0.01571 0.04794 -0.02649
46 -0.04642 -0.04027 -0.02448 0.04408 -0.01908 -0.05107
47 -0.01307 -0.06572 0.01893 0.02282 0.01222 -0.05488
48 0.02196 0.03144 0.02260 -0.01196 -0.04015 0.01718
49 -0.02319 0.02078 -0.03930 0.01479 -0.01863 0.00676
50 0.02069 0.00800 0.00800 -0.02990 0.03541 0.02652
51 -0.04768 -0.02345 -0.04370 -0.00690 0.05525 0.00656
52 0.01037 -0.00268 -0.00514 -0.03293 0.05682 0.02549
53 0.02414 0.02494 0.02453 -0.00217 -0.03846 0.00609
54 0.02043 -0.02533 0.04103 -0.02578 0.01792 -0.00657
55 -0.04864 -0.00491 0.01510 -0.01220 0.00558 0.00251
56 0.04955 -0.03870 0.00131 -0.00216 -0.00072 -0.15885
57 -0.03509 0.00219 0.01065 0.01588 0.00359 -0.01691
58 0.01713 0.04062 0.00370 0.04853 0.00592 -0.02386
59 -0.01762 0.01037 -0.00016 0.00053 -0.00032 0.04853
60 -0.08929 -0.02013 0.02529 -0.01404 0.01003 0.00823
61 -0.06703 -0.00316 0.02251 -0.01317 0.01153 0.01687
62 -0.01640 0.01178 -0.00195 0.00312 -0.00055 0.04668
63 0.04706 -0.04472 -0.01270 -0.04870 -0.00228 0.02486
31 32 33 34 35 36
P.Frequency 790.34 794.83 810.73 842.72 915.56 947.40
1 -0.06958 -0.01342 -0.04903 0.00830 0.03143 0.04362
2 0.13333 -0.00494 0.01348 0.00481 -0.01917 -0.22656
3 0.06799 0.03062 0.14941 -0.01862 -0.07121 0.05876
4 -0.02122 0.02033 0.04229 -0.00899 0.01609 0.08946
5 -0.01061 -0.00943 0.00092 0.00169 0.00234 0.03659
6 0.03827 0.01131 0.09375 -0.00836 -0.06106 0.03481
7 -0.01504 0.01847 0.02563 -0.02749 0.01198 0.04937
8 -0.00630 -0.07944 0.01187 -0.00019 -0.00244 -0.03313
9 -0.01614 -0.02958 -0.04102 0.04464 0.00253 -0.08477
10 0.01251 -0.02067 -0.10393 0.01729 -0.05382 -0.06834
11 0.00975 -0.00957 0.00876 0.00058 0.00346 0.03744
12 -0.03899 -0.00289 0.00624 0.00077 0.03923 -0.06358
13 0.00552 -0.02230 -0.10989 0.01766 -0.05591 -0.08475
14 -0.12956 0.02064 0.02120 0.00171 0.00305 -0.17813
15 -0.08752 0.04897 0.12067 -0.02026 0.07636 -0.01497
16 0.01687 -0.02390 -0.06155 -0.01482 0.01725 -0.03395
17 0.07890 0.07639 -0.03007 -0.00064 -0.00157 -0.01297
18 -0.01124 -0.00843 0.00328 -0.03676 0.05683 -0.03840
19 0.02956 -0.00928 -0.01567 -0.00196 0.07567 -0.01278
20 -0.00519 -0.03825 0.01609 0.00247 -0.00254 0.00472
21 0.01927 0.00091 0.01977 -0.00105 0.04941 0.01553
22 -0.00232 0.02408 0.02281 0.03301 0.06603 0.04545
23 -0.06421 0.08744 -0.03087 -0.00389 -0.00540 -0.01981
24 0.02348 0.01530 0.05116 -0.00143 -0.00552 0.01016
25 0.00948 0.00963 0.05443 -0.00745 0.02527 0.01210
26 -0.00175 -0.01426 0.00225 -0.00127 -0.00217 -0.00194
27 -0.00168 -0.02025 -0.09009 0.00911 0.01162 -0.01599
28 -0.01320 0.07654 0.04623 -0.00662 -0.04470 0.01917
29 0.00498 0.03681 -0.00535 -0.00231 0.00370 0.00403
30 -0.02910 -0.11238 -0.06926 0.01157 -0.03696 -0.02855
31 -0.05945 0.00033 0.07238 0.00228 -0.13467 0.01415
32 -0.00384 0.04185 0.00175 -0.00036 -0.02669 0.00626
33 0.04535 0.02519 -0.10363 0.00279 0.10946 -0.01418
34 0.01359 -0.02472 0.05832 -0.00613 0.04079 0.00741
35 0.01510 0.03801 -0.00126 -0.00170 0.03328 0.00891
36 -0.07455 0.03729 -0.09655 0.00424 -0.17303 -0.01232
37 0.01741 0.00867 0.04310 0.07500 -0.07856 -0.03722
38 0.10695 -0.08651 0.03919 -0.00134 0.00462 -0.00238
39 -0.08862 0.05979 -0.03492 0.00437 -0.00833 0.00306
40 -0.00541 -0.01581 -0.02354 -0.02484 0.00553 0.00307
41 -0.03072 0.03556 0.01262 0.04986 -0.05075 -0.01901
42 0.02079 -0.00346 0.03645 0.05734 -0.06024 -0.02355
43 -0.00447 0.00334 -0.01205 -0.01862 -0.00049 -0.00729
44 -0.03072 0.00624 -0.03704 -0.04925 0.05004 0.02669
45 0.02070 -0.03534 -0.02289 -0.06201 0.06225 0.02978
46 -0.09005 -0.04505 0.02264 -0.03731 -0.04416 0.01762
47 -0.11831 -0.06085 0.04660 0.00202 0.00072 -0.00577
48 0.05261 0.00693 -0.05060 -0.06166 -0.06936 0.03877
49 0.02086 0.01006 -0.01873 -0.03513 -0.04934 0.02256
50 0.03617 0.02597 0.00601 0.04980 0.05555 -0.02406
51 -0.00901 0.01630 0.03479 0.04945 0.03752 -0.01704
52 0.02492 0.02523 0.01844 0.06063 0.05726 -0.02633
53 0.03043 -0.00004 -0.03614 -0.05052 -0.05426 0.03078
54 -0.01503 -0.01545 0.00013 -0.01165 -0.02938 0.02187
55 0.00716 0.01848 0.02395 -0.04275 -0.00347 -0.04100
56 0.01148 0.13525 -0.02017 0.00172 0.00088 0.02033
57 -0.00081 -0.02027 -0.04082 0.07074 0.00044 0.06941
58 -0.00388 -0.03475 -0.04940 0.08955 -0.00056 0.06968
59 -0.00329 -0.03634 0.00760 -0.00446 0.00006 -0.00855
60 0.00760 -0.00662 -0.00891 0.02038 -0.00704 0.04086
61 0.01067 0.01257 0.03263 -0.06034 -0.01052 -0.06961
62 -0.00369 -0.03880 0.00340 0.00327 0.00053 -0.00040
63 0.00235 0.02728 0.03867 -0.06921 0.00074 -0.04189
37 38 39 40 41 42
P.Frequency 957.38 958.51 1050.48 1058.69 1095.89 1184.63
1 0.10318 0.02297 -0.15682 -0.01535 0.48751 0.15120
2 0.75736 -0.04598 0.04978 -0.03279 -0.07162 -0.00454
3 -0.01113 0.01887 0.09901 0.01925 -0.15697 -0.10652
4 0.02535 0.03045 0.00349 0.00162 0.08097 0.00268
5 -0.13529 0.00467 -0.00677 0.00182 0.00428 -0.00046
6 0.01210 0.01374 0.01007 0.01070 0.05712 -0.02868
7 0.01636 0.01640 -0.01333 -0.00173 -0.03770 -0.07449
8 0.05043 0.05272 0.00121 -0.00152 -0.00571 0.00101
9 -0.02611 -0.01975 -0.01095 0.00403 0.05920 0.12393
10 -0.03087 -0.03178 0.01316 -0.01136 -0.08834 0.02516
11 0.01127 -0.13439 0.00534 0.00216 0.01346 -0.00120
12 -0.02327 -0.02021 -0.00175 0.00392 -0.04674 -0.01477
13 -0.03581 0.02087 0.01767 -0.01445 -0.07912 0.02960
14 -0.06098 0.77188 -0.04176 -0.03030 -0.04311 -0.00170
15 -0.01116 -0.05812 -0.16956 0.03591 -0.50542 -0.20300
16 -0.00991 -0.00531 0.05880 -0.00772 0.05066 -0.09230
17 -0.00506 0.06059 -0.00509 0.02635 -0.00462 0.00561
18 -0.01086 0.00028 0.05995 -0.01062 0.04482 -0.10310
19 0.00242 -0.00904 -0.01451 0.00638 0.01983 -0.04233
20 -0.00226 -0.00212 -0.00401 -0.11499 -0.00159 0.00121
21 0.01005 0.00237 -0.00760 -0.01728 -0.03237 0.06637
22 0.00980 0.01274 0.08631 0.00943 -0.05499 0.13398
23 0.05950 -0.00446 0.00004 0.02545 0.00113 -0.00607
24 0.00590 0.00186 0.02869 0.00083 -0.02874 0.03308
25 0.00745 0.00239 -0.08949 0.00737 -0.01592 0.01978
26 -0.00011 0.00043 0.00971 0.12833 0.00072 -0.00036
27 -0.00337 -0.00663 -0.05697 0.00675 0.02313 -0.02862
28 -0.00481 0.00885 0.19068 -0.30875 -0.01644 0.02937
29 0.00002 -0.00124 -0.01559 -0.12423 -0.00768 0.01113
30 -0.01076 -0.00016 0.14390 0.46998 0.03565 -0.05352
31 -0.01331 0.01975 0.37429 0.04846 -0.01306 0.03951
32 -0.00246 0.00348 0.10124 -0.23119 -0.00071 0.00275
33 0.00867 -0.01752 -0.31498 -0.27066 0.01866 -0.04371
34 0.00893 0.00046 -0.10328 0.21288 -0.01587 0.02516
35 0.00723 -0.00084 -0.13219 -0.22671 -0.00321 0.00652
36 -0.03023 0.01030 0.45501 -0.21544 0.03980 -0.06499
37 -0.01032 -0.00883 -0.02304 -0.00330 0.00692 -0.00785
38 -0.02769 0.00061 0.00791 -0.00538 -0.00734 -0.00013
39 0.01616 0.00077 -0.00507 0.00497 0.00513 -0.00326
40 -0.00655 0.00082 -0.00890 -0.00168 0.00581 -0.01299
41 -0.00219 -0.00455 -0.01824 0.00071 0.01138 -0.01679
42 -0.01442 -0.00511 -0.02143 -0.00241 0.01268 -0.02188
43 0.00388 -0.00289 -0.00324 0.00324 0.00116 -0.01292
44 0.00951 0.00673 0.01221 -0.00150 -0.00512 0.01798
45 0.00127 0.00755 0.01547 -0.00296 -0.00817 0.02063
46 0.00465 -0.01181 -0.01466 -0.00249 -0.00861 0.00667
47 0.00039 -0.02647 -0.00603 -0.00473 -0.00615 -0.00013
48 0.00953 0.01275 -0.01654 0.00591 -0.00629 0.00498
49 0.00468 0.01478 -0.01969 0.00394 -0.01446 0.02497
50 -0.00586 -0.00262 0.01819 -0.00044 0.01357 -0.01951
51 -0.00404 -0.00015 0.00207 0.00058 0.00145 0.00119
52 -0.00624 -0.00157 0.01139 0.00066 0.00771 -0.01233
53 0.00780 0.00807 -0.01149 -0.00106 -0.00697 0.01810
54 0.00697 -0.00403 -0.00958 -0.00406 -0.00658 0.02159
55 -0.01172 -0.01038 -0.00120 0.00169 0.00932 0.00684
56 -0.03026 -0.03150 -0.00102 0.00293 0.00231 -0.00060
57 0.01940 0.01561 0.00080 -0.00055 -0.01566 -0.01280
58 0.01950 0.01651 0.00145 -0.00033 -0.01180 -0.01672
59 0.00493 0.00630 0.00029 -0.00073 0.00040 0.00164
60 0.01244 0.00973 0.00278 -0.00100 -0.01153 -0.02269
61 -0.01917 -0.01698 -0.00061 -0.00038 0.01616 0.02837
62 0.00817 0.00739 0.00039 -0.00076 -0.00128 -0.00138
63 -0.01158 -0.00929 -0.00063 -0.00041 0.00534 0.00442
43 44 45 46 47 48
P.Frequency 1221.19 1224.34 1342.96 1367.81 1379.39 1387.21
1 -0.19476 0.46076 0.01832 -0.01441 0.01639 0.02480
2 0.02765 -0.04762 0.00117 -0.00145 -0.00900 0.00886
3 0.19718 -0.28290 -0.00624 0.00139 -0.00161 -0.02154
4 0.01349 -0.02494 0.07541 0.00440 -0.01171 -0.00479
5 -0.00367 0.00509 -0.00298 0.00043 0.00210 -0.00161
6 0.07391 -0.01455 -0.03928 -0.00615 0.01211 -0.00455
7 -0.03487 -0.03848 -0.09621 -0.01469 0.00702 -0.00503
8 0.00252 0.00214 0.00496 0.00020 -0.00032 0.00007
9 0.06061 -0.01684 -0.05800 0.02658 0.00590 0.00733
10 -0.06775 -0.03222 -0.00212 0.00020 0.00633 0.00526
11 0.00108 -0.00305 -0.00081 0.00052 -0.00205 -0.00190
12 0.02400 -0.01020 0.08288 0.00020 -0.01603 0.00398
13 -0.07989 -0.05472 0.00193 0.00022 0.00717 0.00793
14 0.01927 0.03239 -0.00027 -0.00315 0.00890 0.00852
15 0.18687 0.55596 0.01768 0.00826 0.01447 -0.03026
16 0.00071 0.04007 0.11150 -0.00120 -0.03206 -0.02462
17 -0.00241 -0.00334 -0.00557 0.00009 0.00245 0.00153
18 -0.07954 -0.07318 -0.03398 0.00312 -0.01225 -0.02050
19 0.08903 0.07560 -0.12184 0.00736 0.02270 -0.00150
20 0.01299 -0.00248 0.00602 -0.00036 -0.00073 0.00447
21 -0.15527 0.03338 -0.07277 -0.00991 0.01474 -0.00024
22 0.07751 -0.03024 0.01879 -0.00807 -0.02048 0.03230
23 -0.00624 0.00258 -0.00084 0.00054 0.00019 -0.00129
24 -0.04521 0.06375 0.11338 0.00891 -0.02199 0.01577
25 -0.04082 -0.04686 0.03299 -0.00272 -0.00507 0.00333
26 -0.01255 0.00150 -0.00164 -0.00007 0.00038 0.00057
27 0.07187 -0.02080 0.01964 0.00283 -0.00422 -0.00437
28 -0.01752 0.10616 -0.14856 0.00316 0.00358 0.01838
29 0.00756 -0.00239 0.00729 0.00028 0.00086 0.01195
30 0.01356 0.06248 -0.09177 0.00006 -0.00135 -0.02843
31 -0.07591 0.11625 -0.06168 -0.00327 0.01979 -0.03359
32 0.00194 0.05924 -0.08056 -0.00018 -0.00113 -0.02456
33 0.10438 -0.09174 0.02295 0.00268 -0.02262 0.00404
34 -0.05618 -0.03891 -0.00054 -0.00048 -0.01011 0.01141
35 0.01288 -0.06771 0.08438 -0.00319 -0.00298 -0.02714
36 0.09795 0.15018 -0.06555 0.00233 0.03435 0.02574
37 -0.01120 0.00087 0.01972 0.03927 0.12299 -0.13697
38 0.00003 0.01050 0.00461 0.00097 -0.01002 0.01017
39 0.00463 -0.00967 -0.00148 0.00620 0.01355 -0.01652
40 -0.00234 -0.00398 -0.01584 -0.01587 -0.04390 0.04946
41 -0.00492 -0.00127 -0.01182 -0.01381 -0.03649 0.04002
42 -0.00768 0.00139 -0.01403 -0.01916 -0.05264 0.05763
43 -0.00629 0.00833 -0.00464 -0.01398 -0.05017 0.05432
44 0.00672 -0.00934 0.00620 0.01261 0.04513 -0.04816
45 0.00615 -0.00521 0.00866 0.01249 0.04273 -0.04563
46 0.00164 -0.00866 0.00778 -0.02151 0.07697 0.06633
47 0.00114 -0.01049 -0.00656 0.00244 0.00085 -0.00049
48 0.01100 0.00620 0.01895 -0.03135 0.11967 0.10041
49 0.00731 0.00125 -0.01984 0.02197 -0.07232 -0.06079
50 -0.00545 0.00019 0.01447 -0.01502 0.04755 0.03974
51 -0.00084 -0.00389 -0.00755 0.00489 -0.01631 -0.01453
52 -0.00206 -0.00114 0.00527 -0.00417 0.01387 0.01089
53 0.00491 0.01066 -0.00663 0.01279 -0.04936 -0.03987
54 0.00660 0.01266 -0.00885 0.01956 -0.07513 -0.06131
55 0.00229 0.00388 -0.00729 0.09649 -0.00004 0.02942
56 -0.00076 -0.00024 0.00039 -0.00087 -0.00032 -0.00025
57 -0.00416 0.00259 -0.00268 -0.15449 -0.00429 -0.04683
58 -0.00636 -0.00217 0.00167 0.04086 0.00114 0.01127
59 0.00079 -0.00001 -0.00033 -0.00420 0.00002 -0.00127
60 -0.01417 0.00256 0.01187 0.10823 0.00266 0.03241
61 0.01485 0.00680 0.01379 -0.11686 -0.00101 -0.03461
62 -0.00057 -0.00021 -0.00062 0.00488 0.00014 0.00130
63 -0.00067 -0.00273 -0.00422 0.01113 0.00066 0.00408
49 50 51 52 53 54
P.Frequency 1424.11 1426.31 1477.15 1484.77 1502.98 1578.71
1 0.24829 -0.07867 -0.23604 0.02156 0.05418 -0.00908
2 -0.01073 0.00459 0.01519 -0.00156 -0.00602 -0.00142
3 -0.07288 -0.00058 0.16821 0.03159 -0.03906 -0.00719
4 -0.05312 0.01032 0.07024 0.02380 -0.02865 -0.00977
5 0.00164 -0.00041 -0.00285 -0.00065 0.00169 0.00010
6 0.08340 -0.04263 -0.00626 0.02569 0.00572 -0.00582
7 -0.05986 0.04675 -0.03697 -0.06335 0.02042 0.00860
8 0.00332 -0.00205 0.00043 0.00312 -0.00064 -0.00061
9 -0.04876 0.00158 0.08225 -0.02505 -0.02104 0.00591
10 0.05934 -0.02375 -0.03731 0.02486 0.00189 -0.00888
11 -0.00226 0.00039 0.00278 -0.00164 0.00017 0.00078
12 -0.06988 0.05385 -0.06280 -0.00596 0.03023 -0.00802
13 0.05573 -0.01609 -0.05558 0.02446 0.00479 -0.01054
14 -0.00216 0.00224 0.00512 0.00156 -0.00343 -0.00433
15 0.21158 -0.18996 0.26500 0.08090 -0.08341 -0.00644
16 -0.02198 -0.01293 0.10712 0.00759 -0.01883 0.02304
17 0.00120 -0.00035 -0.00684 -0.00077 0.00338 -0.00487
18 0.10323 -0.04014 -0.02984 0.02370 -0.00317 -0.00714
19 -0.04149 0.03998 -0.05163 -0.04439 0.02137 -0.01650
20 0.00716 0.00834 -0.00356 0.00008 -0.01812 0.00068
21 -0.04041 -0.01014 0.10317 -0.00894 -0.02937 -0.01110
22 0.08090 -0.04384 -0.03283 0.01798 0.00660 0.00352
23 -0.00507 0.00154 0.00049 -0.00041 0.00190 0.00331
24 -0.04698 0.05257 -0.10260 -0.03536 0.01982 0.02581
25 0.00142 -0.06395 -0.00402 -0.03104 -0.03065 -0.00499
26 0.00762 0.01964 -0.00176 -0.00171 -0.04355 -0.00035
27 0.06143 0.07146 0.01306 -0.01305 0.04835 -0.00195
28 -0.02443 0.35817 -0.00887 0.51524 -0.10173 0.06876
29 0.14123 0.24438 0.05453 -0.02405 -0.05619 -0.00228
30 -0.32243 -0.35439 -0.14057 0.31374 0.09073 0.03935
31 0.07016 0.12391 0.18871 -0.09258 0.53602 -0.00388
32 -0.24563 -0.21854 -0.04068 0.34419 0.33551 0.04926
33 -0.18024 -0.23529 -0.16397 0.29946 -0.09914 0.03756
34 0.05197 0.17568 -0.00041 0.19026 -0.14758 0.02299
35 -0.03471 -0.33687 0.05676 -0.29312 0.40653 -0.03687
36 -0.12442 -0.24917 -0.14821 -0.34877 -0.47187 -0.04012
37 -0.00426 0.00766 -0.01001 0.00120 -0.00525 0.00817
38 -0.01235 0.01029 -0.02539 -0.00253 -0.01017 -0.07726
39 -0.00865 0.00505 -0.01342 0.00654 -0.01603 -0.09857
40 0.00274 -0.00539 0.01650 -0.00016 0.00445 0.02159
41 0.00257 -0.00463 0.01554 0.00012 0.00502 0.02999
42 0.00217 -0.00490 0.01912 -0.00125 0.00776 0.04182
43 -0.00922 0.00462 -0.00514 -0.00260 -0.00075 -0.02736
44 0.00971 -0.00586 0.00787 0.00221 0.00335 0.03562
45 0.00900 -0.00412 0.00421 0.00162 0.00403 0.03841
46 -0.01059 0.00432 0.01146 0.01254 0.01690 -0.08228
47 0.01483 -0.00434 -0.02603 -0.00745 -0.01286 0.08440
48 -0.00515 -0.00165 0.00162 -0.00157 -0.00292 0.05687
49 0.00638 0.00059 -0.02080 -0.00887 -0.00941 0.04658
50 -0.00543 -0.00025 0.01619 0.00563 0.00637 -0.03494
51 0.00265 0.00006 -0.00550 -0.00142 -0.00052 -0.00080
52 0.00203 -0.00150 -0.00171 -0.00095 -0.00321 0.01985
53 -0.00892 0.00395 0.00850 0.00105 0.00420 -0.03667
54 -0.01079 0.00597 0.00826 -0.00007 0.00351 -0.04508
55 -0.00601 -0.00025 0.00839 -0.01427 0.00001 0.09848
56 0.00151 -0.00034 -0.00191 0.00097 -0.00053 -0.00637
57 -0.00674 0.00771 -0.00731 -0.01143 -0.00342 0.06068
58 0.00658 -0.00312 -0.00197 0.00609 0.00171 -0.02968
59 -0.00100 0.00038 0.00077 -0.00066 0.00010 0.00304
60 0.01533 -0.00751 -0.00560 0.01310 0.00410 -0.04515
61 0.01053 -0.00537 0.00064 0.01386 -0.00386 -0.05286
62 -0.00106 0.00033 0.00058 -0.00069 0.00036 0.00274
63 -0.00114 0.00071 -0.00028 -0.00084 0.00077 -0.00553
55 56 57 58 59 60
P.Frequency 1582.30 1590.84 1641.44 1649.10 3082.23 3129.53
1 -0.05117 -0.07062 0.02661 0.13936 0.02396 0.00687
2 0.00732 0.00160 0.00224 -0.00814 -0.00084 -0.00027
3 0.05673 0.03971 -0.08720 -0.03417 0.04242 0.01263
4 0.06288 0.05144 -0.09005 -0.08215 -0.00328 -0.00072
5 -0.00204 -0.00173 0.00314 0.00295 0.00016 -0.00006
6 -0.00592 -0.02981 -0.01135 0.08043 -0.00398 -0.00125
7 -0.06781 -0.01999 0.13685 0.02042 0.00068 0.00007
8 0.00360 0.00066 -0.00675 0.00114 -0.00005 -0.00002
9 -0.04052 0.03153 0.07762 -0.06393 -0.00101 -0.00009
10 0.02345 0.00395 -0.05788 -0.02327 0.00493 0.00101
11 -0.00211 0.00070 0.00423 -0.00033 -0.00024 -0.00013
12 0.05347 -0.06094 -0.05385 0.12527 0.00123 0.00007
13 0.02881 -0.00349 -0.07243 -0.01721 -0.04757 -0.00999
14 0.00196 -0.00202 0.00562 0.00056 0.00282 0.00066
15 -0.06524 0.09264 0.04038 -0.16357 -0.00223 -0.00040
16 -0.04122 -0.00896 0.07269 0.07423 -0.00010 -0.00007
17 0.00107 -0.00174 -0.00590 -0.00580 0.00008 -0.00000
18 -0.01579 0.02709 -0.00605 -0.08775 0.00057 0.00023
19 0.06844 0.00246 -0.07617 -0.03349 -0.00072 0.00040
20 -0.00342 -0.00220 0.00359 0.00028 0.00017 -0.00051
21 0.04075 -0.00480 -0.03677 0.07190 0.00108 -0.00071
22 -0.03457 -0.01901 0.03503 0.03745 -0.00049 -0.00019
23 0.00286 -0.00132 0.00018 -0.00459 0.00009 -0.00000
24 -0.02564 0.01904 0.04351 -0.11770 0.00031 0.00018
25 -0.00853 -0.00559 0.00573 0.00388 -0.02324 -0.00944
26 0.00024 -0.00972 -0.00012 0.00064 0.02554 -0.08348
27 -0.00503 0.00855 0.00221 -0.00782 0.03980 0.00860
28 -0.02740 -0.00121 0.04362 0.00465 0.12881 -0.10011
29 0.00034 -0.00214 -0.00174 0.01006 -0.71850 0.51398
30 -0.01363 -0.00085 0.02670 -0.02037 -0.26751 0.20347
31 0.04505 0.10306 -0.03744 0.00792 -0.21239 -0.28389
32 -0.01837 0.06285 0.02466 -0.01277 0.21871 0.25979
33 -0.05652 -0.02064 0.05213 -0.01907 -0.28732 -0.38473
34 -0.02708 -0.02272 0.03244 0.00535 0.36526 0.48782
35 0.01452 0.07082 -0.03152 -0.00553 0.18899 0.22118
36 0.06491 -0.09970 -0.05648 -0.00402 0.06948 0.09151
37 -0.00321 -0.01140 0.00665 -0.00208 -0.00001 0.00017
38 -0.04741 0.09076 -0.01285 0.03030 0.00022 0.00009
39 -0.05730 0.11231 -0.02087 0.05031 -0.00008 -0.00026
40 0.01738 -0.02532 0.00101 -0.00689 -0.00006 -0.00002
41 0.02155 -0.03479 0.00312 -0.01207 -0.00011 -0.00006
42 0.02997 -0.04762 0.00493 -0.01920 -0.00006 0.00005
43 -0.01418 0.03453 -0.00588 0.00752 0.00005 -0.00001
44 0.01929 -0.04333 0.00710 -0.01177 -0.00004 0.00017
45 0.01998 -0.04600 0.00913 -0.01546 -0.00029 -0.00004
46 -0.05320 -0.08272 -0.02543 -0.03894 0.00001 0.00016
47 0.05448 0.08827 0.02175 0.02976 0.00027 0.00012
48 0.02773 0.05961 0.02239 0.02220 0.00003 -0.00021
49 0.03521 0.04770 0.00964 0.01853 0.00005 -0.00005
50 -0.02582 -0.03594 -0.00686 -0.01286 -0.00011 -0.00004
51 0.00119 0.00005 -0.00203 -0.00248 0.00003 0.00003
52 0.01079 0.02130 0.00728 0.00878 0.00046 0.00013
53 -0.02121 -0.03989 -0.01037 -0.01050 -0.00005 0.00017
54 -0.02478 -0.04980 -0.01335 -0.01224 -0.00020 -0.00003
55 -0.11961 -0.00062 -0.10115 0.01521 -0.00011 0.00017
56 0.00843 0.00450 0.00720 0.00073 0.00034 0.00001
57 -0.07345 0.00640 -0.06386 -0.00331 0.00018 0.00006
58 0.03732 -0.00313 0.03030 0.00007 -0.00005 -0.00006
59 -0.00344 -0.00150 -0.00271 -0.00067 -0.00011 0.00001
60 0.05908 -0.00602 0.03689 0.00410 -0.00003 -0.00005
61 0.06760 0.00432 0.04344 -0.01205 0.00005 -0.00008
62 -0.00444 -0.00198 -0.00311 -0.00006 -0.00016 0.00000
63 0.00464 -0.00042 0.00906 -0.00042 -0.00003 -0.00000
61 62 63
P.Frequency 3154.39 3237.53 3246.87
1 0.01044 0.37564 -0.25544
2 -0.00017 -0.01348 0.00926
3 0.01909 0.69109 -0.46976
4 -0.00102 -0.03331 0.02298
5 0.00001 0.00121 -0.00094
6 -0.00193 -0.06115 0.04052
7 0.00007 0.00167 -0.00288
8 0.00001 0.00011 0.00002
9 0.00002 -0.00099 -0.00218
10 -0.00161 0.04701 0.06802
11 0.00014 -0.00258 -0.00382
12 0.00027 0.00211 0.00250
13 0.01588 -0.53116 -0.78799
14 -0.00119 0.03013 0.04500
15 0.00063 -0.01937 -0.02960
16 -0.00007 -0.00102 -0.00154
17 0.00035 0.00004 0.00021
18 0.00039 0.00137 0.00193
19 0.00071 -0.00012 -0.00038
20 -0.00005 -0.00009 -0.00005
21 0.00033 0.00038 -0.00017
22 0.00028 -0.00112 0.00062
23 -0.00038 0.00018 -0.00006
24 -0.00010 0.00232 -0.00150
25 0.07553 0.00083 0.00234
26 -0.00377 0.00007 -0.00033
27 0.04662 -0.00298 0.00084
28 0.01963 -0.00694 -0.00176
29 -0.00026 0.04201 0.00942
30 0.01275 0.01659 0.00315
31 -0.33551 0.02178 -0.00674
32 0.34224 -0.02510 0.00549
33 -0.46614 0.03298 -0.00891
34 -0.59188 -0.02916 -0.02108
35 -0.29622 -0.01664 -0.00990
36 -0.10874 -0.00353 -0.00397
37 -0.00003 -0.00004 0.00028
38 -0.00034 -0.00023 0.00008
39 -0.00006 -0.00055 0.00038
40 -0.00002 -0.00017 0.00009
41 0.00017 0.00009 -0.00003
42 0.00004 0.00031 -0.00021
43 -0.00006 -0.00000 -0.00006
44 -0.00006 -0.00000 -0.00001
45 0.00028 0.00011 -0.00006
46 -0.00014 0.00032 0.00074
47 0.00037 -0.00023 -0.00025
48 -0.00001 -0.00036 0.00008
49 0.00003 -0.00012 -0.00022
50 -0.00015 0.00007 0.00012
51 -0.00001 0.00016 0.00028
52 0.00031 -0.00015 0.00002
53 0.00000 0.00000 0.00003
54 -0.00021 0.00003 -0.00003
55 0.00001 -0.00002 0.00104
56 0.00001 -0.00010 -0.00067
57 -0.00004 -0.00069 0.00068
58 -0.00000 0.00068 -0.00083
59 0.00000 -0.00002 0.00030
60 -0.00003 0.00006 0.00008
61 -0.00002 -0.00022 -0.00009
62 -0.00002 0.00006 0.00033
63 0.00000 -0.00026 -0.00045
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.163 -0.011 -0.037
2 -0.000 || 0.065 0.011 0.106
3 -0.000 || -0.047 0.029 0.036
4 -0.000 || 0.099 -0.011 -0.006
5 -0.000 || 0.075 0.003 0.048
6 0.000 || 0.037 -0.045 -0.039
7 55.342 || 0.083 0.095 0.053
8 57.839 || -0.085 0.109 -0.013
9 62.072 || 0.024 -0.005 0.001
10 92.258 || 0.050 -0.348 -0.081
11 116.901 || -0.050 -0.242 0.102
12 133.595 || -0.218 -0.159 -0.046
13 182.876 || -0.134 0.021 -0.065
14 183.045 || -0.215 -0.147 0.259
15 191.631 || -0.100 -0.043 -0.177
16 289.407 || -0.026 -0.250 -0.142
17 316.491 || 0.088 0.024 0.133
18 320.739 || -0.110 0.040 0.100
19 350.079 || 0.218 -0.005 -0.423
20 358.042 || -0.319 0.038 -0.165
21 375.491 || 0.011 0.016 0.036
22 471.303 || 0.125 0.161 -0.207
23 478.451 || -0.031 -0.032 -0.033
24 540.204 || -0.114 -0.187 -0.127
25 548.131 || 0.395 -0.198 0.156
26 658.542 || 0.163 0.122 -0.257
27 668.656 || -0.046 0.054 0.049
28 718.152 || -0.321 -0.019 0.592
29 740.886 || -0.813 0.042 -0.519
30 758.167 || -0.337 -0.583 0.010
31 790.343 || -0.075 0.006 -0.107
32 794.828 || 0.327 -0.189 -0.264
33 810.732 || 0.220 0.172 -0.525
34 842.720 || 0.008 -0.006 0.250
35 915.559 || -0.820 0.011 -0.482
36 947.398 || -0.434 -0.268 0.817
37 957.385 || 0.078 0.328 -0.017
38 958.513 || -0.008 0.358 -0.147
39 1050.483 || -0.080 0.012 -0.018
40 1058.688 || -0.112 0.175 0.214
41 1095.894 || 0.604 -0.268 -1.123
42 1184.634 || 0.334 -0.121 -0.605
43 1221.186 || -0.273 0.162 0.253
44 1224.342 || 0.589 -0.147 0.269
45 1342.965 || 0.117 -0.015 0.088
46 1367.813 || 1.558 0.043 -2.345
47 1379.389 || 2.271 -0.109 1.437
48 1387.206 || -0.349 0.009 0.204
49 1424.111 || -0.026 -0.187 -0.509
50 1426.314 || 0.361 -0.224 -0.300
51 1477.148 || -0.182 -0.386 0.034
52 1484.771 || 0.496 -0.048 0.331
53 1502.976 || 0.486 -0.485 -0.908
54 1578.708 || 0.224 0.021 0.161
55 1582.302 || -1.906 0.167 -1.150
56 1590.836 || -0.846 2.278 1.689
57 1641.440 || -1.352 0.164 -0.663
58 1649.104 || -0.437 0.752 0.996
59 3082.231 || 0.446 -0.599 -0.777
60 3129.529 || -0.078 -0.289 0.120
61 3154.385 || 0.228 -0.004 0.162
62 3237.532 || -0.325 0.264 0.963
63 3246.874 || -1.380 0.103 -0.603
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.001217 0.028 1.187 0.358
2 -0.000 || 0.000677 0.016 0.660 0.199
3 -0.000 || 0.000187 0.004 0.182 0.055
4 -0.000 || 0.000435 0.010 0.424 0.128
5 -0.000 || 0.000344 0.008 0.336 0.101
6 0.000 || 0.000215 0.005 0.210 0.063
7 55.342 || 0.000810 0.019 0.790 0.239
8 57.839 || 0.000837 0.019 0.816 0.246
9 62.072 || 0.000026 0.001 0.025 0.008
10 92.258 || 0.005624 0.130 5.482 1.656
11 116.901 || 0.003104 0.072 3.026 0.914
12 133.595 || 0.003244 0.075 3.162 0.955
13 182.876 || 0.000984 0.023 0.959 0.290
14 183.045 || 0.005855 0.135 5.708 1.724
15 191.631 || 0.001863 0.043 1.816 0.548
16 289.407 || 0.003610 0.083 3.519 1.063
17 316.491 || 0.001134 0.026 1.106 0.334
18 320.739 || 0.001030 0.024 1.004 0.303
19 350.079 || 0.009810 0.226 9.563 2.888
20 358.042 || 0.005649 0.130 5.507 1.663
21 375.491 || 0.000074 0.002 0.072 0.022
22 471.303 || 0.003658 0.084 3.566 1.077
23 478.451 || 0.000133 0.003 0.129 0.039
24 540.204 || 0.002786 0.064 2.716 0.820
25 548.131 || 0.009499 0.219 9.260 2.796
26 658.542 || 0.004666 0.108 4.548 1.374
27 668.656 || 0.000320 0.007 0.312 0.094
28 718.152 || 0.019665 0.454 19.170 5.789
29 740.886 || 0.040401 0.932 39.385 11.894
30 758.167 || 0.019665 0.454 19.171 5.789
31 790.343 || 0.000736 0.017 0.718 0.217
32 794.828 || 0.009213 0.213 8.981 2.712
33 810.732 || 0.015333 0.354 14.947 4.514
34 842.720 || 0.002711 0.063 2.643 0.798
35 915.559 || 0.039214 0.905 38.228 11.544
36 947.398 || 0.040172 0.927 39.162 11.826
37 957.385 || 0.004932 0.114 4.808 1.452
38 958.513 || 0.006499 0.150 6.335 1.913
39 1050.483 || 0.000300 0.007 0.292 0.088
40 1058.688 || 0.003859 0.089 3.762 1.136
41 1095.894 || 0.073618 1.698 71.767 21.673
42 1184.634 || 0.021335 0.492 20.799 6.281
43 1221.186 || 0.007150 0.165 6.970 2.105
44 1224.342 || 0.019127 0.441 18.646 5.631
45 1342.965 || 0.000935 0.022 0.911 0.275
46 1367.813 || 0.343710 7.930 335.066 101.185
47 1379.389 || 0.313565 7.234 305.679 92.311
48 1387.206 || 0.007075 0.163 6.897 2.083
49 1424.111 || 0.012791 0.295 12.470 3.766
50 1426.314 || 0.011712 0.270 11.418 3.448
51 1477.148 || 0.007946 0.183 7.746 2.339
52 1484.771 || 0.015542 0.359 15.151 4.575
53 1502.976 || 0.056236 1.297 54.821 16.555
54 1578.708 || 0.003313 0.076 3.230 0.975
55 1582.302 || 0.215901 4.981 210.471 63.559
56 1590.836 || 0.379545 8.756 369.999 111.734
57 1641.440 || 0.099486 2.295 96.984 29.288
58 1649.104 || 0.075790 1.749 73.884 22.312
59 3082.231 || 0.050311 1.161 49.045 14.811
60 3129.529 || 0.004513 0.104 4.399 1.328
61 3154.385 || 0.003383 0.078 3.298 0.996
62 3237.532 || 0.047820 1.103 46.618 14.078
63 3246.874 || 0.098717 2.277 96.235 29.061
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 11213.2s wall: 12007.5s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 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
solvent parameters
solvname_short: o-cresol
solvname_long: o-cresol
dielec: 6.7600
dielecinf: 2.3596
nonaqueous SMD model solvent descriptors
dielec: 6.7600
sola: 0.5200
solb: 0.3000
solc: 0.7500
solg: 53.1100
solh: 0.0000
soln: 1.5361
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 6.76
screen = (eps-1)/(eps ) = 0.85207
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 1.000 1.200
2 6.000 1.850
3 6.000 1.850
4 6.000 1.850
5 1.000 1.200
6 6.000 1.850
7 6.000 1.850
8 6.000 1.850
9 6.000 1.850
10 1.000 1.200
11 1.000 1.200
12 1.000 1.200
13 7.000 1.890
14 8.000 1.520
15 8.000 1.520
16 7.000 1.890
17 8.000 1.520
18 8.000 1.520
19 7.000 1.890
20 8.000 1.520
21 8.000 1.520
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 2.03652095 -0.07155579 4.39608524 1.200
2 1.06576489 -0.04086874 2.60550954 1.850
3 -1.54106981 0.05450458 2.49538496 1.850
4 -2.80317211 0.15439115 0.21209048 1.850
5 -4.83557941 0.27468789 0.14487776 1.200
6 -1.38581592 0.09810946 -1.98599646 1.850
7 1.26315446 -0.01220472 -2.04289116 1.850
8 2.39591235 -0.09253570 0.35362402 1.850
9 2.76144696 0.11437868 -4.45416427 1.850
10 3.11641658 -1.77864468 -5.18041602 1.200
11 1.74109599 1.15123989 -5.90014191 1.200
12 4.58056339 1.00946610 -4.14306781 1.200
13 5.17842662 -0.26070563 0.60643035 1.890
14 6.15151240 0.98163266 2.29111703 1.520
15 6.29294915 -1.66523465 -0.84871020 1.520
16 -2.85868886 0.14444338 -4.36569512 1.890
17 -4.70433676 1.52949688 -4.42528306 1.520
18 -2.15637507 -1.23988977 -6.07529783 1.520
19 -3.00951838 0.07097235 4.87026295 1.890
20 -1.81903624 -0.01652212 6.84652865 1.520
21 -5.30901553 0.17066797 4.68697558 1.520
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 50, 0 ) 0
2 ( 39, 0 ) 0
3 ( 27, 0 ) 0
4 ( 39, 0 ) 0
5 ( 49, 0 ) 0
6 ( 27, 0 ) 0
7 ( 27, 0 ) 0
8 ( 26, 0 ) 0
9 ( 50, 0 ) 0
10 ( 54, 0 ) 0
11 ( 46, 0 ) 0
12 ( 47, 0 ) 0
13 ( 45, 0 ) 0
14 ( 72, 0 ) 0
15 ( 66, 0 ) 0
16 ( 44, 0 ) 0
17 ( 72, 0 ) 0
18 ( 66, 0 ) 0
19 ( 49, 0 ) 0
20 ( 72, 0 ) 0
21 ( 69, 0 ) 0
number of -cosmo- surface points = 1036
molecular surface = 207.183 angstrom**2
molecular volume = 112.834 angstrom**3
...... end of -cosmo- initialization ......
G(SMD-CDS) energy (kcal/mol) = 12.667
SMD-CDS SASA (angstrom**2) = 250.136
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 116
Alpha electrons : 58
Beta electrons : 58
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: 514
number of shells: 206
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
Grid pruning is: on
Number of quadrature shells: 1009
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09255E-07
Largest S eigenvalue : 4.58235E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.09D-07 8.17D-07 9.22D-07 9.79D-07 2.94D-06 4.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Time after variat. SCF: 12496.3
Time prior to 1st pass: 12496.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243252
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -885.3419588543 -1.99D+03 4.19D-08 4.49D-09 12507.3
d= 0,ls=0.0,diis 2 -885.3419588542 5.93D-11 3.19D-08 5.18D-09 12518.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62239084
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -885.3409682192 9.91D-04 1.66D-03 1.27D-02 12533.2
d= 0,ls=0.0,diis 2 -885.3425537958 -1.59D-03 1.92D-04 1.88D-02 12547.7
d= 0,ls=0.0,diis 3 -885.3442949702 -1.74D-03 7.41D-05 1.80D-03 12562.3
d= 0,ls=0.0,diis 4 -885.3444206518 -1.26D-04 3.03D-05 2.00D-04 12576.9
d= 0,ls=0.0,diis 5 -885.3444340807 -1.34D-05 1.40D-05 9.23D-05 12591.3
d= 0,ls=0.0,diis 6 -885.3444412296 -7.15D-06 5.47D-06 1.81D-05 12605.7
d= 0,ls=0.0,diis 7 -885.3444428352 -1.61D-06 1.49D-06 9.55D-07 12620.1
d= 0,ls=0.0,diis 8 -885.3444429355 -1.00D-07 4.71D-07 6.52D-08 12634.5
Total DFT energy = -885.344442935535
One electron energy = -3389.434483711181
Coulomb energy = 1517.022832864382
Exchange-Corr. energy = -111.951730668729
Nuclear repulsion energy = 1100.635096319352
COSMO energy = -1.616157739358
Numeric. integr. density = 116.000043763865
Total iterative time = 138.2s
COSMO-SMD solvation results
---------------------------
Reference for the SMD model:
Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
internal energy in gas = -885.341958854195
internal energy in solvent = -885.337621141099
delta internal energy = 0.004337713096 ( 2.72 kcal/mol)
total free energy in solvent = -885.364628453853
polarization energy contribution = -0.027007312754 ( -16.95 kcal/mol)
total free energy in solvent including G(SMD-CDS) = -885.344442935535
G(SMD-CDS) energy contribution = 0.020185518318 ( 12.67 kcal/mol)
1 M fixed-concentration free energy of solvation = -0.002484081340 ( -1.56 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920478D+01
MO Center= 3.3D+00, -8.8D-01, -4.5D-01, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.552579 15 O s 313 0.463161 15 O s
325 -0.052290 15 O s 321 0.044109 15 O s
267 0.030781 13 N s
Vector 2 Occ=2.000000D+00 E=-1.920459D+01
MO Center= -1.1D+00, -6.6D-01, -3.2D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.552567 18 O s 400 0.463151 18 O s
412 -0.052302 18 O s 408 0.044108 18 O s
354 0.030736 16 N s
Vector 3 Occ=2.000000D+00 E=-1.920436D+01
MO Center= 3.3D+00, 5.2D-01, 1.2D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.552573 14 O s 284 0.463197 14 O s
296 -0.049335 14 O s 292 0.043059 14 O s
267 0.031199 13 N s
Vector 4 Occ=2.000000D+00 E=-1.920420D+01
MO Center= -2.5D+00, 8.1D-01, -2.3D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.552562 17 O s 371 0.463189 17 O s
383 -0.049312 17 O s 379 0.043053 17 O s
354 0.031219 16 N s
Vector 5 Occ=2.000000D+00 E=-1.920109D+01
MO Center= -2.5D+00, 7.6D-02, 2.6D+00, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.510051 21 O s 487 0.427473 21 O s
457 -0.212903 20 O s 458 -0.178383 20 O s
499 -0.059796 21 O s 495 0.043415 21 O s
470 0.037736 20 O s 442 -0.036635 19 N px
Vector 6 Occ=2.000000D+00 E=-1.920107D+01
MO Center= -1.2D+00, 6.0D-03, 3.5D+00, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.510042 20 O s 458 0.427518 20 O s
486 0.212882 21 O s 487 0.178489 21 O s
441 0.050975 19 N s 470 -0.046876 20 O s
466 0.039871 20 O s
Vector 7 Occ=2.000000D+00 E=-1.459613D+01
MO Center= 2.7D+00, -1.4D-01, 3.2D-01, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.559250 13 N s 255 0.457597 13 N s
263 0.050253 13 N s
Vector 8 Occ=2.000000D+00 E=-1.459599D+01
MO Center= -1.5D+00, 7.6D-02, -2.3D+00, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 0.559248 16 N s 342 0.457596 16 N s
350 0.050252 16 N s
Vector 9 Occ=2.000000D+00 E=-1.459556D+01
MO Center= -1.6D+00, 3.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.559274 19 N s 429 0.457636 19 N s
437 0.052268 19 N s 208 -0.025486 9 C s
Vector 10 Occ=2.000000D+00 E=-1.028394D+01
MO Center= -7.3D-01, 5.2D-02, -1.0D+00, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.564385 6 C s 109 0.451812 6 C s
117 0.060575 6 C s 113 0.032706 6 C s
354 -0.031621 16 N s 166 -0.028877 8 C s
Vector 11 Occ=2.000000D+00 E=-1.028390D+01
MO Center= 1.3D+00, -4.9D-02, 1.8D-01, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.564371 8 C s 167 0.451808 8 C s
175 0.060780 8 C s 171 0.032705 8 C s
267 -0.031721 13 N s 108 0.028612 6 C s
189 -0.026127 8 C dxx
Vector 12 Occ=2.000000D+00 E=-1.027969D+01
MO Center= -8.2D-01, 2.9D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.565176 3 C s 41 0.452473 3 C s
49 0.072925 3 C s 441 -0.038291 19 N s
45 0.031617 3 C s
Vector 13 Occ=2.000000D+00 E=-1.027135D+01
MO Center= 6.7D-01, -6.4D-03, -1.1D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.565013 7 C s 138 0.452436 7 C s
142 0.041966 7 C s 146 0.030413 7 C s
Vector 14 Occ=2.000000D+00 E=-1.024970D+01
MO Center= -1.5D+00, 8.2D-02, 1.1D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.564794 4 C s 70 0.452280 4 C s
74 0.044341 4 C s 78 0.025067 4 C s
Vector 15 Occ=2.000000D+00 E=-1.024951D+01
MO Center= 5.6D-01, -2.2D-02, 1.4D+00, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.564792 2 C s 12 0.452282 2 C s
16 0.044909 2 C s 117 0.025591 6 C s
Vector 16 Occ=2.000000D+00 E=-1.019555D+01
MO Center= 1.5D+00, 6.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.565215 9 C s 196 0.452747 9 C s
204 0.069693 9 C s 208 0.059581 9 C s
146 -0.041686 7 C s 200 0.032951 9 C s
150 -0.028292 7 C s 53 -0.025578 3 C s
Vector 17 Occ=2.000000D+00 E=-1.275609D+00
MO Center= 2.6D+00, -1.4D-01, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.375293 13 N s 288 0.255865 14 O s
317 0.256613 15 O s 263 0.151938 13 N s
292 0.149744 14 O s 321 0.148262 15 O s
255 -0.134127 13 N s 346 0.114126 16 N s
267 0.090381 13 N s 254 -0.088936 13 N s
Vector 18 Occ=2.000000D+00 E=-1.275387D+00
MO Center= -1.3D+00, 5.7D-02, -2.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.374274 16 N s 375 0.256057 17 O s
404 0.256321 18 O s 350 0.156447 16 N s
379 0.150747 17 O s 408 0.148713 18 O s
342 -0.134181 16 N s 259 -0.110655 13 N s
354 0.099993 16 N s 341 -0.088966 16 N s
Vector 19 Occ=2.000000D+00 E=-1.273106D+00
MO Center= -1.7D+00, 3.9D-02, 2.8D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.391905 19 N s 462 0.266310 20 O s
491 0.266338 21 O s 466 0.156888 20 O s
495 0.157094 21 O s 437 0.148656 19 N s
429 -0.140099 19 N s 208 -0.104204 9 C s
441 0.103365 19 N s 428 -0.092913 19 N s
Vector 20 Occ=2.000000D+00 E=-1.104050D+00
MO Center= 2.8D+00, -1.5D-01, 2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.348727 14 O s 317 -0.348810 15 O s
321 -0.242020 15 O s 292 0.239744 14 O s
262 0.158308 13 N pz 261 0.132787 13 N py
284 -0.118517 14 O s 313 0.118693 15 O s
258 0.112255 13 N pz 257 0.093907 13 N py
Vector 21 Occ=2.000000D+00 E=-1.103843D+00
MO Center= -1.5D+00, 6.4D-02, -2.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 0.348419 17 O s 404 -0.349170 18 O s
408 -0.241649 18 O s 379 0.239712 17 O s
348 0.138932 16 N py 347 -0.128274 16 N px
371 -0.118416 17 O s 400 0.118758 18 O s
344 0.098272 16 N py 343 -0.091013 16 N px
Vector 22 Occ=2.000000D+00 E=-1.101599D+00
MO Center= -1.8D+00, 3.9D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.354235 20 O s 491 -0.354148 21 O s
466 0.265900 20 O s 495 -0.265985 21 O s
434 0.180798 19 N px 430 0.127582 19 N px
458 -0.121411 20 O s 487 0.121391 21 O s
436 0.111907 19 N pz 492 -0.086248 21 O px
Vector 23 Occ=2.000000D+00 E=-9.530298D-01
MO Center= -4.4D-02, 1.2D-02, 7.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.216515 6 C s 171 0.216350 8 C s
45 0.207774 3 C s 142 0.200294 7 C s
16 0.187712 2 C s 74 0.187907 4 C s
146 0.085027 7 C s 20 0.080584 2 C s
78 0.080618 4 C s 109 -0.079591 6 C s
Vector 24 Occ=2.000000D+00 E=-8.736452D-01
MO Center= -3.6D-01, 1.6D-02, 5.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.296728 3 C s 142 -0.207858 7 C s
441 -0.153190 19 N s 171 -0.128192 8 C s
113 -0.125720 6 C s 436 -0.116672 19 N pz
74 0.110900 4 C s 41 -0.109764 3 C s
433 0.109867 19 N s 16 0.109171 2 C s
Vector 25 Occ=2.000000D+00 E=-8.699157D-01
MO Center= 2.5D-01, -9.4D-04, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.258304 6 C s 171 -0.257228 8 C s
16 -0.157803 2 C s 74 0.156660 4 C s
267 0.155766 13 N s 354 -0.156503 16 N s
260 0.125352 13 N px 349 0.107621 16 N pz
259 -0.104548 13 N s 288 0.104710 14 O s
Vector 26 Occ=2.000000D+00 E=-7.875276D-01
MO Center= 5.4D-01, 3.2D-02, -8.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.270611 9 C s 142 0.244205 7 C s
208 0.222579 9 C s 204 0.129995 9 C s
433 0.110967 19 N s 53 -0.104733 3 C s
150 -0.104826 7 C s 196 -0.103076 9 C s
153 0.102544 7 C pz 259 -0.102116 13 N s
Vector 27 Occ=2.000000D+00 E=-7.628805D-01
MO Center= -2.5D-01, -6.1D-04, 4.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.201535 19 N s 259 0.168142 13 N s
346 0.167916 16 N s 462 -0.131808 20 O s
491 -0.131841 21 O s 208 0.123602 9 C s
466 -0.117957 20 O s 495 -0.118311 21 O s
436 -0.116585 19 N pz 260 -0.114381 13 N px
Vector 28 Occ=2.000000D+00 E=-7.462609D-01
MO Center= -1.1D-01, -7.9D-03, 1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.284068 2 C s 74 -0.284221 4 C s
259 -0.151935 13 N s 346 0.152334 16 N s
46 0.110512 3 C px 317 0.109776 15 O s
404 -0.109930 18 O s 321 0.108358 15 O s
408 -0.108532 18 O s 116 -0.107592 6 C pz
Vector 29 Occ=2.000000D+00 E=-7.000062D-01
MO Center= 5.1D-01, 3.9D-02, -8.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.312435 9 C s 142 -0.175419 7 C s
433 -0.157157 19 N s 16 0.114795 2 C s
74 0.114101 4 C s 145 -0.112468 7 C pz
196 -0.111383 9 C s 462 0.098081 20 O s
466 0.098186 20 O s 491 0.098139 21 O s
Vector 30 Occ=2.000000D+00 E=-6.352893D-01
MO Center= 5.4D-01, 2.4D-02, -8.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.205839 13 N s 346 -0.201250 16 N s
292 -0.186770 14 O s 379 0.183504 17 O s
288 -0.177592 14 O s 375 0.174366 17 O s
171 -0.160562 8 C s 113 0.158265 6 C s
321 -0.152867 15 O s 317 -0.150964 15 O s
Vector 31 Occ=2.000000D+00 E=-6.316568D-01
MO Center= -2.2D-01, -8.1D-02, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.189580 9 C s 433 -0.188661 19 N s
45 0.170708 3 C s 408 -0.154821 18 O s
466 0.155265 20 O s 495 0.154542 21 O s
321 -0.150541 15 O s 462 0.149837 20 O s
491 0.148950 21 O s 346 0.147119 16 N s
Vector 32 Occ=2.000000D+00 E=-6.091546D-01
MO Center= -6.9D-01, 4.0D-02, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.340315 9 C s 153 0.218477 7 C pz
466 0.183286 20 O s 495 0.183177 21 O s
53 -0.177530 3 C s 462 0.167952 20 O s
491 0.167937 21 O s 150 -0.163605 7 C s
433 -0.161333 19 N s 151 -0.135766 7 C px
Vector 33 Occ=2.000000D+00 E=-5.935153D-01
MO Center= 3.6D-01, -8.0D-02, -5.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.132353 13 N pz 349 -0.117907 16 N pz
261 -0.110391 13 N py 348 0.108026 16 N py
442 0.107739 19 N px 319 -0.105772 15 O py
406 0.103245 18 O py 114 0.097843 6 C px
174 0.097819 8 C pz 408 -0.095258 18 O s
Vector 34 Occ=2.000000D+00 E=-5.809759D-01
MO Center= 2.1D-01, 7.9D-03, -3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.269997 9 C s 150 -0.153044 7 C s
347 0.149379 16 N px 261 0.142346 13 N py
348 0.131424 16 N py 262 -0.124889 13 N pz
53 -0.121124 3 C s 153 0.114753 7 C pz
290 0.111643 14 O py 377 0.110192 17 O py
Vector 35 Occ=2.000000D+00 E=-5.750974D-01
MO Center= -1.6D+00, 5.3D-02, 2.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.327376 19 N py 431 0.214007 19 N py
439 0.200443 19 N py 493 0.177557 21 O py
464 0.175953 20 O py 497 0.132087 21 O py
468 0.130855 20 O py 489 0.119250 21 O py
460 0.118124 20 O py 47 0.082097 3 C py
Vector 36 Occ=2.000000D+00 E=-5.701743D-01
MO Center= -2.8D-01, 4.8D-02, 4.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.141513 13 N px 466 0.128902 20 O s
495 -0.128909 21 O s 113 -0.123127 6 C s
171 0.123597 8 C s 349 0.115885 16 N pz
462 0.114930 20 O s 491 -0.115002 21 O s
172 -0.111644 8 C px 116 -0.104716 6 C pz
Vector 37 Occ=2.000000D+00 E=-5.653953D-01
MO Center= 7.2D-01, 7.0D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.339084 9 C s 153 0.185032 7 C pz
292 -0.179451 14 O s 150 -0.173438 7 C s
261 0.171462 13 N py 53 -0.168356 3 C s
379 -0.154474 17 O s 288 -0.152132 14 O s
348 0.145545 16 N py 291 -0.141793 14 O pz
Vector 38 Occ=2.000000D+00 E=-5.645036D-01
MO Center= 3.5D-01, -1.0D-01, -1.4D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.193865 16 N py 408 0.178291 18 O s
261 -0.164747 13 N py 321 -0.157705 15 O s
379 -0.154842 17 O s 376 0.149952 17 O px
404 0.148564 18 O s 407 -0.149189 18 O pz
317 -0.131486 15 O s 375 -0.129407 17 O s
Vector 39 Occ=2.000000D+00 E=-5.528799D-01
MO Center= -1.1D+00, 6.7D-02, 1.7D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.201895 20 O s 495 -0.201356 21 O s
492 0.182067 21 O px 434 -0.178138 19 N px
465 0.170845 20 O pz 462 0.154186 20 O s
491 -0.153629 21 O s 488 0.128875 21 O px
461 0.120390 20 O pz 496 0.118339 21 O px
Vector 40 Occ=2.000000D+00 E=-5.502712D-01
MO Center= 2.7D-01, -1.6D-01, -4.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.163772 3 C s 208 -0.148778 9 C s
262 0.146023 13 N pz 349 0.140377 16 N pz
321 0.134079 15 O s 408 0.134561 18 O s
319 -0.128872 15 O py 406 -0.127583 18 O py
404 0.105628 18 O s 17 -0.104974 2 C px
Vector 41 Occ=2.000000D+00 E=-5.232436D-01
MO Center= -1.2D-02, 4.7D-02, 1.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.178145 7 C s 19 0.148270 2 C pz
75 -0.128936 4 C px 203 0.116002 9 C pz
15 0.106802 2 C pz 171 -0.104893 8 C s
113 -0.104183 6 C s 2 0.100210 1 H s
99 0.100638 5 H s 436 0.100576 19 N pz
Vector 42 Occ=2.000000D+00 E=-5.191342D-01
MO Center= 9.1D-02, 2.6D-02, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.150172 8 C pz 77 0.134790 4 C pz
114 0.128074 6 C px 143 -0.127452 7 C px
262 -0.118390 13 N pz 17 0.112227 2 C px
46 -0.112051 3 C px 347 -0.104545 16 N px
170 0.102700 8 C pz 377 -0.096167 17 O py
Vector 43 Occ=2.000000D+00 E=-4.611794D-01
MO Center= 7.9D-01, -7.6D-02, -1.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.197285 9 C py 144 0.170186 7 C py
225 -0.144521 10 H s 198 0.139127 9 C py
206 0.134486 9 C py 153 0.127506 7 C pz
115 0.117098 6 C py 208 0.117407 9 C s
173 0.116276 8 C py 140 0.109024 7 C py
Vector 44 Occ=2.000000D+00 E=-4.534799D-01
MO Center= -2.1D-01, 6.5D-02, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.182909 4 C px 17 0.160080 2 C px
46 -0.158036 3 C px 2 0.133076 1 H s
99 -0.133011 5 H s 71 0.129126 4 C px
19 0.125653 2 C pz 13 0.114541 2 C px
1 0.110037 1 H s 42 -0.109731 3 C px
Vector 45 Occ=2.000000D+00 E=-4.324224D-01
MO Center= 7.0D-01, 5.7D-02, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.218955 7 C pz 208 -0.201573 9 C s
203 -0.191885 9 C pz 141 0.147346 7 C pz
143 -0.135923 7 C px 199 -0.133871 9 C pz
174 -0.126562 8 C pz 149 0.125439 7 C pz
201 0.122857 9 C px 114 0.118327 6 C px
Vector 46 Occ=2.000000D+00 E=-4.184129D-01
MO Center= 1.1D+00, 1.6D-01, -1.8D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.204332 9 C px 235 -0.177849 11 H s
245 0.178292 12 H s 197 0.148215 9 C px
205 0.136401 9 C px 203 0.128436 9 C pz
234 -0.126242 11 H s 244 0.126424 12 H s
199 0.093106 9 C pz 174 0.088358 8 C pz
Vector 47 Occ=2.000000D+00 E=-4.169103D-01
MO Center= 4.2D-01, -7.2D-02, -6.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.191175 9 C py 225 -0.165243 10 H s
47 -0.159010 3 C py 18 -0.138803 2 C py
76 -0.139061 4 C py 198 0.137805 9 C py
206 0.122405 9 C py 224 -0.116969 10 H s
51 -0.104332 3 C py 43 -0.101466 3 C py
Vector 48 Occ=2.000000D+00 E=-3.650205D-01
MO Center= -1.6D-01, -1.4D-02, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.163030 14 O px 494 0.160338 21 O pz
318 0.154175 15 O px 378 -0.152680 17 O pz
498 0.151131 21 O pz 293 0.146030 14 O px
382 -0.141430 17 O pz 322 0.137580 15 O px
465 0.129254 20 O pz 285 0.115094 14 O px
Vector 49 Occ=2.000000D+00 E=-3.599807D-01
MO Center= -4.0D-01, 1.0D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.211096 20 O py 493 -0.211150 21 O py
468 0.190817 20 O py 497 -0.191296 21 O py
460 0.144857 20 O py 489 -0.144904 21 O py
378 -0.136770 17 O pz 289 -0.132949 14 O px
382 -0.127955 17 O pz 293 -0.125562 14 O px
Vector 50 Occ=2.000000D+00 E=-3.599624D-01
MO Center= 4.9D-01, -3.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.187006 9 C s 290 0.170851 14 O py
406 -0.171142 18 O py 153 0.164751 7 C pz
180 0.161774 8 C px 319 -0.156606 15 O py
377 0.155898 17 O py 410 -0.155893 18 O py
294 0.154909 14 O py 320 0.151553 15 O pz
Vector 51 Occ=2.000000D+00 E=-3.564334D-01
MO Center= -2.3D-01, 2.6D-03, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.183371 20 O py 493 -0.183391 21 O py
468 0.165923 20 O py 497 -0.165785 21 O py
406 0.147925 18 O py 180 0.144320 8 C px
291 -0.142035 14 O pz 319 -0.138283 15 O py
124 0.136622 6 C pz 410 0.132847 18 O py
Vector 52 Occ=2.000000D+00 E=-3.547460D-01
MO Center= 1.3D-01, 1.0D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -0.142396 14 O px 290 0.142215 14 O py
180 0.141397 8 C px 493 0.140873 21 O py
464 -0.139036 20 O py 293 -0.135434 14 O px
320 0.134910 15 O pz 377 -0.131441 17 O py
294 0.129381 14 O py 497 0.126730 21 O py
Vector 53 Occ=2.000000D+00 E=-3.529065D-01
MO Center= -7.4D-01, 2.4D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 -0.186008 21 O pz 498 -0.177639 21 O pz
289 0.172871 14 O px 378 -0.173212 17 O pz
293 0.162392 14 O px 382 -0.162409 17 O pz
465 -0.158009 20 O pz 208 0.137049 9 C s
469 -0.136553 20 O pz 490 -0.130707 21 O pz
Vector 54 Occ=2.000000D+00 E=-3.486431D-01
MO Center= 7.6D-01, -2.8D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.205399 15 O px 405 0.200511 18 O px
322 0.194506 15 O px 409 0.188610 18 O px
314 0.144526 15 O px 401 0.139765 18 O px
320 0.126074 15 O pz 407 0.124986 18 O pz
324 0.118035 15 O pz 411 0.118521 18 O pz
Vector 55 Occ=2.000000D+00 E=-3.446865D-01
MO Center= 3.9D-01, -2.5D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.200439 9 C s 405 -0.188504 18 O px
318 0.187554 15 O px 322 0.183026 15 O px
409 -0.173469 18 O px 378 0.137530 17 O pz
401 -0.131561 18 O px 314 0.129466 15 O px
382 0.128786 17 O pz 411 -0.119763 18 O pz
Vector 56 Occ=2.000000D+00 E=-3.395198D-01
MO Center= -1.7D+00, 2.7D-02, 2.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.311433 21 O pz 463 0.298347 20 O px
498 0.289483 21 O pz 467 0.268696 20 O px
490 0.216182 21 O pz 459 0.208979 20 O px
442 -0.134649 19 N px 470 0.135087 20 O s
499 -0.134670 21 O s 469 -0.113953 20 O pz
Vector 57 Occ=2.000000D+00 E=-3.131534D-01
MO Center= 4.1D-01, 4.1D-02, -8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.205404 8 C py 76 -0.183144 4 C py
177 0.149377 8 C py 18 0.144828 2 C py
80 -0.142375 4 C py 115 -0.142649 6 C py
293 0.140619 14 O px 289 0.138328 14 O px
169 0.131769 8 C py 72 -0.119592 4 C py
Vector 58 Occ=2.000000D+00 E=-3.129793D-01
MO Center= -1.5D-01, -2.1D-02, -3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.214292 3 C py 144 -0.201708 7 C py
115 -0.176196 6 C py 51 0.171644 3 C py
148 -0.153149 7 C py 43 0.138147 3 C py
119 -0.132643 6 C py 140 -0.131601 7 C py
18 0.118628 2 C py 111 -0.113795 6 C py
Vector 59 Occ=0.000000D+00 E=-1.333162D-01
MO Center= -6.9D-01, 1.1D-02, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 0.275223 19 N py 435 0.244132 19 N py
208 0.232315 9 C s 148 0.206317 7 C py
468 -0.205862 20 O py 497 -0.205647 21 O py
144 0.187790 7 C py 464 -0.184787 20 O py
493 -0.184429 21 O py 431 0.161658 19 N py
Vector 60 Occ=0.000000D+00 E=-1.277279D-01
MO Center= 3.8D-01, -3.0D-02, -6.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -0.187372 13 N py 352 0.180698 16 N py
22 0.176736 2 C py 80 -0.176636 4 C py
261 -0.160068 13 N py 266 0.156806 13 N pz
18 0.154894 2 C py 348 0.154746 16 N py
76 -0.151742 4 C py 351 0.144511 16 N px
Vector 61 Occ=0.000000D+00 E=-1.199212D-01
MO Center= 8.9D-02, -2.2D-02, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.592514 9 C s 150 -0.295782 7 C s
53 -0.276360 3 C s 153 0.275785 7 C pz
265 -0.196166 13 N py 439 -0.197022 19 N py
352 -0.193567 16 N py 435 -0.171331 19 N py
151 -0.169659 7 C px 261 -0.167049 13 N py
Vector 62 Occ=0.000000D+00 E=-5.008879D-02
MO Center= 1.4D-01, 7.5D-03, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.311118 8 C py 119 0.305845 6 C py
123 0.299643 6 C py 181 -0.294737 8 C py
84 -0.272451 4 C py 26 0.263591 2 C py
22 0.253757 2 C py 80 -0.252119 4 C py
115 0.221399 6 C py 173 -0.222486 8 C py
Vector 63 Occ=0.000000D+00 E=-3.743824D-02
MO Center= -2.9D-01, -2.6D-02, 4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.473178 7 C py 208 -0.366884 9 C s
51 0.339531 3 C py 227 0.324956 10 H s
55 0.320774 3 C py 123 -0.319916 6 C py
181 -0.318871 8 C py 148 0.308688 7 C py
439 -0.277863 19 N py 47 0.235465 3 C py
Vector 64 Occ=0.000000D+00 E=-9.081489D-03
MO Center= 4.0D-01, 1.1D-01, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.614297 9 C s 53 -2.095783 3 C s
441 2.057502 19 N s 27 1.869812 2 C pz
150 -1.813260 7 C s 4 -1.708894 1 H s
101 -1.711783 5 H s 83 -1.630201 4 C px
153 1.405851 7 C pz 56 -1.290712 3 C pz
Vector 65 Occ=0.000000D+00 E= 5.276337D-03
MO Center= 2.2D-01, -4.2D-03, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.373025 9 C s 150 -4.082492 7 C s
53 -3.472185 3 C s 101 2.190205 5 H s
4 2.141841 1 H s 56 2.040084 3 C pz
83 1.733639 4 C px 227 -1.488186 10 H s
27 -1.436855 2 C pz 182 1.428905 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.260972D-02
MO Center= -2.7D-01, 1.5D-01, 5.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.915401 1 H s 101 -3.876220 5 H s
83 -3.691555 4 C px 27 -2.805319 2 C pz
25 -2.709837 2 C px 180 2.291190 8 C px
151 -1.837402 7 C px 122 1.772010 6 C px
124 1.691344 6 C pz 85 -1.165055 4 C pz
Vector 67 Occ=0.000000D+00 E= 2.511603D-02
MO Center= 3.8D-01, -2.2D-02, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.985291 9 C s 441 -3.750517 19 N s
267 -3.299705 13 N s 354 -3.295000 16 N s
56 2.162765 3 C pz 121 2.077149 6 C s
179 2.075462 8 C s 247 -1.884036 12 H s
237 -1.869291 11 H s 122 -1.436221 6 C px
Vector 68 Occ=0.000000D+00 E= 3.069076D-02
MO Center= 1.3D+00, -3.7D-01, -2.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.949892 9 C s 227 -4.332324 10 H s
150 -2.765597 7 C s 53 -2.324396 3 C s
247 2.237115 12 H s 210 -2.207154 9 C py
237 2.217395 11 H s 441 -1.896426 19 N s
211 1.772757 9 C pz 56 1.615937 3 C pz
Vector 69 Occ=0.000000D+00 E= 3.826613D-02
MO Center= 8.9D-01, 8.2D-01, -1.4D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.703652 11 H s 247 -3.669825 12 H s
4 3.057029 1 H s 101 -3.043707 5 H s
83 -2.188071 4 C px 209 1.929037 9 C px
27 -1.897142 2 C pz 211 1.188113 9 C pz
25 -1.151324 2 C px 124 -0.739755 6 C pz
Vector 70 Occ=0.000000D+00 E= 4.105306D-02
MO Center= -5.8D-03, 4.6D-02, 6.0D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.574295 9 C s 56 -3.776806 3 C pz
180 3.712287 8 C px 124 -3.341260 6 C pz
150 -3.355719 7 C s 53 -3.144417 3 C s
153 2.650741 7 C pz 267 -2.538067 13 N s
354 -2.547878 16 N s 85 2.406823 4 C pz
Vector 71 Occ=0.000000D+00 E= 5.481105D-02
MO Center= -2.3D-01, -2.5D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.912887 9 C s 150 -4.289970 7 C s
53 -3.950901 3 C s 153 3.717479 7 C pz
151 -2.307391 7 C px 227 1.964502 10 H s
85 1.746970 4 C pz 211 1.734623 9 C pz
25 -1.379539 2 C px 26 1.287297 2 C py
Vector 72 Occ=0.000000D+00 E= 6.603332D-02
MO Center= 3.5D-01, -9.2D-01, -5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.967976 8 C px 122 5.938573 6 C px
124 5.934491 6 C pz 267 -5.497441 13 N s
354 5.455617 16 N s 237 4.055689 11 H s
247 -4.013431 12 H s 151 -3.566851 7 C px
182 2.768035 8 C pz 209 2.296410 9 C px
Vector 73 Occ=0.000000D+00 E= 6.636254D-02
MO Center= -2.1D-01, 1.1D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.660159 9 C s 153 6.494868 7 C pz
150 -5.202110 7 C s 53 -4.723709 3 C s
151 -3.895612 7 C px 101 -3.680960 5 H s
4 -3.573717 1 H s 211 3.498048 9 C pz
121 2.735550 6 C s 179 2.743170 8 C s
Vector 74 Occ=0.000000D+00 E= 8.006502D-02
MO Center= 3.8D-01, 4.5D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.803955 9 C s 150 -10.988653 7 C s
53 -10.100396 3 C s 441 7.371585 19 N s
153 6.894386 7 C pz 211 4.595002 9 C pz
151 -4.433105 7 C px 152 -2.966309 7 C py
85 2.900260 4 C pz 209 -2.745187 9 C px
Vector 75 Occ=0.000000D+00 E= 8.119588D-02
MO Center= 4.5D-01, 6.9D-01, -6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 4.167724 8 C px 124 3.567770 6 C pz
267 -2.773593 13 N s 354 2.761673 16 N s
122 2.204202 6 C px 470 2.119637 20 O s
499 -2.123938 21 O s 442 -2.108566 19 N px
325 1.916754 15 O s 412 -1.889531 18 O s
Vector 76 Occ=0.000000D+00 E= 8.686646D-02
MO Center= -1.9D-01, 5.9D-02, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.504741 9 C s 150 -11.935305 7 C s
53 -10.358163 3 C s 153 8.592418 7 C pz
151 -5.357605 7 C px 211 4.651091 9 C pz
441 4.570237 19 N s 25 -2.980934 2 C px
209 -2.920337 9 C px 85 2.863440 4 C pz
Vector 77 Occ=0.000000D+00 E= 9.502792D-02
MO Center= 7.6D-02, -7.6D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.533794 9 C s 227 -3.707285 10 H s
55 -3.090860 3 C py 152 2.998460 7 C py
210 -2.813898 9 C py 123 -2.667261 6 C py
181 -2.656834 8 C py 26 2.408808 2 C py
84 2.385815 4 C py 150 -2.313507 7 C s
Vector 78 Occ=0.000000D+00 E= 9.669530D-02
MO Center= 5.3D-02, -4.7D-02, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 9.074380 13 N s 354 -9.028452 16 N s
180 -7.445915 8 C px 124 -6.125558 6 C pz
122 -4.198228 6 C px 296 -3.320492 14 O s
383 3.280457 17 O s 54 -3.146306 3 C px
25 2.891323 2 C px 85 2.544696 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.000834D-01
MO Center= -6.6D-02, -3.0D-01, 3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.909418 19 N s 56 -3.586919 3 C pz
27 3.164223 2 C pz 83 -3.138412 4 C px
101 -2.923690 5 H s 4 -2.839865 1 H s
227 -2.665185 10 H s 54 2.283220 3 C px
121 2.084367 6 C s 179 2.078006 8 C s
Vector 80 Occ=0.000000D+00 E= 1.029261D-01
MO Center= 1.4D-01, -2.5D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.234045 4 C px 25 2.856243 2 C px
180 -2.796112 8 C px 209 -2.623580 9 C px
247 2.471078 12 H s 237 -2.432499 11 H s
122 -2.333801 6 C px 151 2.234439 7 C px
27 2.109678 2 C pz 124 -2.017625 6 C pz
Vector 81 Occ=0.000000D+00 E= 1.082285D-01
MO Center= -2.0D-01, 4.0D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.541531 4 C px 101 -5.367663 5 H s
4 5.325029 1 H s 27 -5.109989 2 C pz
267 4.914546 13 N s 354 -4.866895 16 N s
180 -3.884698 8 C px 124 -3.115066 6 C pz
296 -2.894751 14 O s 383 2.879000 17 O s
Vector 82 Occ=0.000000D+00 E= 1.092338D-01
MO Center= 1.6D-01, 1.8D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.394058 9 C s 123 3.133683 6 C py
181 3.095157 8 C py 153 2.965990 7 C pz
412 -2.650920 18 O s 237 -2.631495 11 H s
247 -2.639013 12 H s 325 -2.616689 15 O s
152 -2.250564 7 C py 121 2.026541 6 C s
Vector 83 Occ=0.000000D+00 E= 1.158465D-01
MO Center= 3.3D-01, -8.9D-02, -5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.395764 9 C s 150 -6.484871 7 C s
53 -5.797301 3 C s 153 5.502740 7 C pz
296 4.410276 14 O s 383 4.406191 17 O s
151 -3.460352 7 C px 441 -3.474621 19 N s
325 -3.350058 15 O s 412 -3.337594 18 O s
Vector 84 Occ=0.000000D+00 E= 1.219170D-01
MO Center= 2.2D-01, -7.3D-02, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 42.247986 9 C s 150 -20.134973 7 C s
53 -18.941707 3 C s 153 16.407603 7 C pz
151 -10.170116 7 C px 211 8.619256 9 C pz
27 6.448205 2 C pz 85 6.445670 4 C pz
267 5.963930 13 N s 354 5.977563 16 N s
Vector 85 Occ=0.000000D+00 E= 1.270079D-01
MO Center= 1.1D+00, 3.5D-01, -1.7D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.127870 9 C s 150 -6.017626 7 C s
441 -5.928586 19 N s 56 5.433496 3 C pz
53 -5.403757 3 C s 27 -3.839997 2 C pz
83 3.692143 4 C px 182 3.615195 8 C pz
54 -3.268769 3 C px 124 3.258444 6 C pz
Vector 86 Occ=0.000000D+00 E= 1.286969D-01
MO Center= -1.7D-01, 1.6D-02, 2.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.891729 1 H s 101 -3.865421 5 H s
124 -3.250972 6 C pz 470 3.112325 20 O s
499 -3.108373 21 O s 27 -3.046515 2 C pz
180 -2.921628 8 C px 83 -2.633447 4 C px
412 -2.544417 18 O s 325 2.521744 15 O s
Vector 87 Occ=0.000000D+00 E= 1.394255D-01
MO Center= -2.5D-01, -1.7D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.774501 9 C s 441 -5.819317 19 N s
83 5.381181 4 C px 150 -5.251554 7 C s
4 4.928901 1 H s 101 4.938045 5 H s
27 -4.551442 2 C pz 354 -4.497883 16 N s
267 -4.414245 13 N s 53 -4.009529 3 C s
Vector 88 Occ=0.000000D+00 E= 1.420238D-01
MO Center= -6.3D-01, 1.1D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.261690 9 C s 441 -17.919789 19 N s
56 14.229742 3 C pz 150 -9.213907 7 C s
54 -8.716328 3 C px 53 -8.447718 3 C s
182 6.544193 8 C pz 153 6.390142 7 C pz
124 5.946274 6 C pz 211 5.842926 9 C pz
Vector 89 Occ=0.000000D+00 E= 1.463392D-01
MO Center= 4.9D-01, 5.0D-01, -7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -9.161230 8 C px 83 8.532710 4 C px
122 -7.661220 6 C px 151 7.616416 7 C px
25 6.961424 2 C px 27 6.209907 2 C pz
124 -6.173813 6 C pz 4 -6.033443 1 H s
101 5.990840 5 H s 237 -5.816479 11 H s
Vector 90 Occ=0.000000D+00 E= 1.525993D-01
MO Center= 1.1D+00, -1.4D-02, -1.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -6.728802 9 C py 227 -6.706002 10 H s
124 6.353974 6 C pz 180 -5.362326 8 C px
247 5.388391 12 H s 237 5.242249 11 H s
153 -4.759066 7 C pz 56 3.996006 3 C pz
85 -3.774147 4 C pz 55 3.603747 3 C py
Vector 91 Occ=0.000000D+00 E= 1.533691D-01
MO Center= 1.7D-02, 1.5D-01, -2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.750958 8 C px 25 -7.772693 2 C px
442 -7.393538 19 N px 124 6.598458 6 C pz
499 -6.347293 21 O s 470 6.290047 20 O s
85 -5.953212 4 C pz 54 5.916832 3 C px
267 -5.672399 13 N s 354 5.523536 16 N s
Vector 92 Occ=0.000000D+00 E= 1.545100D-01
MO Center= 1.5D-01, -1.2D-02, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 3.609121 15 O s 412 -3.614550 18 O s
4 -2.751724 1 H s 101 2.708081 5 H s
270 2.474678 13 N pz 267 -2.120035 13 N s
354 2.058941 16 N s 83 2.037339 4 C px
209 1.929259 9 C px 296 -1.829332 14 O s
Vector 93 Occ=0.000000D+00 E= 1.599737D-01
MO Center= 2.5D-01, -1.3D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 10.062677 7 C pz 208 9.864471 9 C s
124 -7.261916 6 C pz 180 6.659513 8 C px
150 -6.224290 7 C s 53 -6.182120 3 C s
151 -6.140338 7 C px 85 6.011077 4 C pz
25 -5.402972 2 C px 354 -5.097410 16 N s
Vector 94 Occ=0.000000D+00 E= 1.614011D-01
MO Center= 2.0D-02, -1.3D-02, 8.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.631172 9 C s 441 5.590443 19 N s
153 5.250915 7 C pz 53 -4.327249 3 C s
56 -3.904624 3 C pz 210 3.529432 9 C py
267 3.437073 13 N s 150 -3.371457 7 C s
151 -3.262482 7 C px 85 3.230286 4 C pz
Vector 95 Occ=0.000000D+00 E= 1.622482D-01
MO Center= 3.0D-01, -2.2D-01, -5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 9.522295 8 C px 124 7.938190 6 C pz
354 7.330898 16 N s 412 -7.319247 18 O s
325 7.233338 15 O s 267 -7.185710 13 N s
181 -6.368303 8 C py 122 5.812104 6 C px
123 5.716152 6 C py 25 -5.109862 2 C px
Vector 96 Occ=0.000000D+00 E= 1.726658D-01
MO Center= 2.3D-01, 1.2D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.035452 13 N s 354 -6.366705 16 N s
54 4.112090 3 C px 180 -3.951641 8 C px
124 -3.848285 6 C pz 296 -3.449647 14 O s
442 -3.408264 19 N px 383 3.343732 17 O s
209 3.298163 9 C px 83 -3.220915 4 C px
Vector 97 Occ=0.000000D+00 E= 1.755686D-01
MO Center= 7.0D-01, 2.3D-01, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 42.547631 9 C s 153 19.923143 7 C pz
150 -19.175901 7 C s 53 -18.130851 3 C s
354 -15.218955 16 N s 267 -14.957646 13 N s
151 -12.467359 7 C px 180 11.321650 8 C px
85 10.003830 4 C pz 121 9.667313 6 C s
Vector 98 Occ=0.000000D+00 E= 1.851969D-01
MO Center= 1.6D-01, -1.5D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.544072 9 C s 150 -12.532610 7 C s
53 -10.159396 3 C s 152 8.598330 7 C py
153 6.682099 7 C pz 211 6.082464 9 C pz
181 -5.611331 8 C py 441 5.566676 19 N s
123 -5.515564 6 C py 55 -4.186363 3 C py
Vector 99 Occ=0.000000D+00 E= 1.864243D-01
MO Center= -4.3D-02, 1.3D-01, 4.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.073870 9 C s 441 18.397406 19 N s
150 -15.040375 7 C s 53 -10.902079 3 C s
152 -7.428256 7 C py 56 -7.143865 3 C pz
354 6.374541 16 N s 211 6.254727 9 C pz
267 6.039613 13 N s 123 5.107901 6 C py
Vector 100 Occ=0.000000D+00 E= 1.869174D-01
MO Center= 6.8D-02, -2.6D-01, -2.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -6.729971 19 N px 267 -6.403159 13 N s
124 6.201524 6 C pz 470 6.004533 20 O s
180 5.809403 8 C px 354 5.809501 16 N s
499 -5.686647 21 O s 85 -5.001231 4 C pz
444 -4.130835 19 N pz 25 -3.935881 2 C px
Vector 101 Occ=0.000000D+00 E= 1.942474D-01
MO Center= 2.7D-01, 9.1D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -16.942622 13 N s 354 16.990379 16 N s
180 16.578597 8 C px 122 12.932974 6 C px
124 11.881203 6 C pz 151 -9.443742 7 C px
182 6.329113 8 C pz 153 -5.917265 7 C pz
383 -5.535404 17 O s 296 5.500207 14 O s
Vector 102 Occ=0.000000D+00 E= 1.975591D-01
MO Center= -1.3D-02, -7.0D-02, 6.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 41.308474 9 C s 150 -19.089493 7 C s
53 -17.378098 3 C s 153 14.571074 7 C pz
151 -9.465106 7 C px 152 -8.548728 7 C py
211 7.929269 9 C pz 182 6.488978 8 C pz
441 -5.885289 19 N s 123 5.785911 6 C py
Vector 103 Occ=0.000000D+00 E= 2.034264D-01
MO Center= -5.5D-01, 1.4D-01, 9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 30.979460 9 C s 153 16.036143 7 C pz
150 -15.706888 7 C s 53 -15.100595 3 C s
56 9.965779 3 C pz 151 -9.645080 7 C px
441 -8.907119 19 N s 211 7.692742 9 C pz
54 -6.253593 3 C px 124 5.230479 6 C pz
Vector 104 Occ=0.000000D+00 E= 2.067728D-01
MO Center= -8.3D-02, -3.8D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.443429 19 N s 56 -12.698232 3 C pz
267 -10.984370 13 N s 354 -10.887341 16 N s
152 10.249002 7 C py 181 -8.189207 8 C py
180 8.141464 8 C px 54 7.763629 3 C px
124 -7.621016 6 C pz 123 -7.579374 6 C py
Vector 105 Occ=0.000000D+00 E= 2.160818D-01
MO Center= 4.6D-01, -1.9D-02, -7.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.361246 8 C px 354 7.641066 16 N s
267 -7.517462 13 N s 124 7.458102 6 C pz
25 -5.457774 2 C px 85 -4.947601 4 C pz
270 4.893571 13 N pz 325 4.781751 15 O s
412 -4.802524 18 O s 122 4.008963 6 C px
Vector 106 Occ=0.000000D+00 E= 2.256071D-01
MO Center= -9.6D-02, -1.8D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -8.460257 19 N s 208 8.383806 9 C s
124 7.811586 6 C pz 56 6.426354 3 C pz
267 6.345422 13 N s 180 -6.311514 8 C px
354 6.294266 16 N s 182 5.018291 8 C pz
54 -4.100962 3 C px 25 2.826932 2 C px
Vector 107 Occ=0.000000D+00 E= 2.286103D-01
MO Center= -2.1D-02, 3.7D-02, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 18.881166 8 C px 124 15.300948 6 C pz
122 11.879295 6 C px 151 -11.506856 7 C px
85 -8.609949 4 C pz 153 -7.065546 7 C pz
25 -6.656345 2 C px 442 -6.352795 19 N px
27 5.856419 2 C pz 54 5.362339 3 C px
Vector 108 Occ=0.000000D+00 E= 2.311204D-01
MO Center= 2.2D-01, 3.2D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 52.032262 9 C s 150 -24.390409 7 C s
153 23.492658 7 C pz 53 -23.334093 3 C s
151 -14.125757 7 C px 211 10.868243 9 C pz
441 -9.820138 19 N s 56 8.911808 3 C pz
152 7.974900 7 C py 209 -6.962946 9 C px
Vector 109 Occ=0.000000D+00 E= 2.406922D-01
MO Center= 2.9D-01, 6.5D-02, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.417816 6 C px 354 7.578433 16 N s
151 -7.452798 7 C px 267 -7.394283 13 N s
182 6.591837 8 C pz 180 5.563513 8 C px
270 -5.185649 13 N pz 153 -4.606077 7 C pz
355 -4.483926 16 N px 296 4.268843 14 O s
Vector 110 Occ=0.000000D+00 E= 2.462367D-01
MO Center= -2.9D-01, 1.1D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 8.001510 13 N s 354 7.732021 16 N s
83 -5.106788 4 C px 180 -4.834195 8 C px
27 4.535005 2 C pz 124 3.868658 6 C pz
441 3.057879 19 N s 208 2.703736 9 C s
123 -2.462951 6 C py 122 2.363710 6 C px
Vector 111 Occ=0.000000D+00 E= 2.498380D-01
MO Center= -7.6D-02, 3.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 41.079453 9 C s 53 -19.863726 3 C s
150 -19.573660 7 C s 153 17.720786 7 C pz
151 -11.172599 7 C px 211 9.199874 9 C pz
56 6.247002 3 C pz 124 5.933344 6 C pz
209 -5.761603 9 C px 182 5.516121 8 C pz
Vector 112 Occ=0.000000D+00 E= 2.522296D-01
MO Center= -3.4D-01, -1.9D-01, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.770746 13 N s 354 -6.740729 16 N s
124 -4.611377 6 C pz 180 -4.459534 8 C px
181 3.308608 8 C py 412 3.193140 18 O s
325 -3.071280 15 O s 27 -2.969730 2 C pz
123 -2.969140 6 C py 4 2.768702 1 H s
Vector 113 Occ=0.000000D+00 E= 2.563733D-01
MO Center= 2.6D-02, -3.0D-02, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 42.738553 9 C s 150 -24.530588 7 C s
53 -22.237966 3 C s 153 21.480585 7 C pz
151 -13.367521 7 C px 85 10.870947 4 C pz
25 -9.667907 2 C px 211 8.062695 9 C pz
24 -7.056851 2 C s 82 -7.047208 4 C s
Vector 114 Occ=0.000000D+00 E= 2.596705D-01
MO Center= -5.1D-02, -5.8D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.967451 19 N px 499 4.941801 21 O s
470 -4.914688 20 O s 25 4.552988 2 C px
444 3.701325 19 N pz 85 3.492323 4 C pz
54 -3.039116 3 C px 269 2.975964 13 N py
356 -2.970805 16 N py 83 2.745965 4 C px
Vector 115 Occ=0.000000D+00 E= 2.710034D-01
MO Center= 4.8D-02, 9.4D-02, -7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 50.777831 9 C s 150 -26.513607 7 C s
53 -23.381194 3 C s 153 16.312189 7 C pz
151 -10.328176 7 C px 56 10.196709 3 C pz
182 9.535829 8 C pz 211 9.423926 9 C pz
124 7.987519 6 C pz 24 -7.386004 2 C s
Vector 116 Occ=0.000000D+00 E= 2.729459D-01
MO Center= -4.2D-01, -7.4D-02, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -6.418445 16 N s 267 6.352320 13 N s
442 -6.137373 19 N px 444 -3.756563 19 N pz
470 3.714898 20 O s 499 -3.698792 21 O s
27 3.481307 2 C pz 85 -3.094429 4 C pz
357 -2.716550 16 N pz 122 -2.512257 6 C px
Vector 117 Occ=0.000000D+00 E= 2.786627D-01
MO Center= -1.5D-02, -4.2D-01, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 6.920545 16 N s 267 6.849986 13 N s
150 -4.508012 7 C s 325 -3.636624 15 O s
412 -3.636671 18 O s 355 3.502352 16 N px
356 -3.512518 16 N py 117 -3.427370 6 C s
175 -3.430775 8 C s 441 3.365182 19 N s
Vector 118 Occ=0.000000D+00 E= 2.896400D-01
MO Center= -5.1D-01, -6.1D-02, 8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.566518 7 C px 267 -7.307748 13 N s
354 7.186172 16 N s 180 -6.771427 8 C px
153 6.196056 7 C pz 25 5.914309 2 C px
83 5.884773 4 C px 122 -5.491569 6 C px
124 -5.084427 6 C pz 442 -4.534684 19 N px
Vector 119 Occ=0.000000D+00 E= 2.917468D-01
MO Center= -5.8D-02, 3.0D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 15.193138 7 C pz 208 15.194898 9 C s
151 -9.599201 7 C px 27 9.288183 2 C pz
85 8.715857 4 C pz 53 -8.566684 3 C s
124 -8.046407 6 C pz 180 6.785975 8 C px
150 -6.677866 7 C s 121 6.263324 6 C s
Vector 120 Occ=0.000000D+00 E= 2.947610D-01
MO Center= 1.5D-01, 8.6D-02, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 9.819575 2 C px 83 8.705114 4 C px
151 8.039379 7 C px 85 6.914458 4 C pz
442 6.434654 19 N px 122 -6.124908 6 C px
180 -6.094656 8 C px 54 -5.704870 3 C px
153 5.213074 7 C pz 357 5.136173 16 N pz
Vector 121 Occ=0.000000D+00 E= 3.007805D-01
MO Center= -1.0D-01, -1.3D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.016483 2 C px 442 8.957586 19 N px
54 -8.768592 3 C px 85 8.221882 4 C pz
355 -6.431909 16 N px 83 6.332333 4 C px
444 5.534331 19 N pz 56 -5.271262 3 C pz
270 -5.269652 13 N pz 470 -5.180572 20 O s
Vector 122 Occ=0.000000D+00 E= 3.011457D-01
MO Center= 1.8D-02, -2.9D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 5.100883 7 C s 153 -5.001911 7 C pz
443 -4.232322 19 N py 151 4.052284 7 C px
53 3.892647 3 C s 270 3.894934 13 N pz
85 -3.855958 4 C pz 325 3.845079 15 O s
269 3.294262 13 N py 55 3.266342 3 C py
Vector 123 Occ=0.000000D+00 E= 3.104014D-01
MO Center= 2.9D-01, 1.1D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.942920 13 N s 354 4.890169 16 N s
441 -4.801694 19 N s 146 4.518674 7 C s
152 -4.256580 7 C py 325 -4.069310 15 O s
412 -4.069665 18 O s 55 3.196330 3 C py
123 3.149190 6 C py 270 -3.129306 13 N pz
Vector 124 Occ=0.000000D+00 E= 3.118639D-01
MO Center= 8.7D-02, 2.4D-02, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -5.463076 14 O s 383 5.450061 17 O s
83 5.050617 4 C px 181 -4.239174 8 C py
354 -4.156228 16 N s 267 4.116061 13 N s
25 4.016651 2 C px 123 4.005648 6 C py
27 3.877434 2 C pz 356 -3.888988 16 N py
Vector 125 Occ=0.000000D+00 E= 3.176852D-01
MO Center= -1.3D-02, 1.3D-01, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.695487 9 C s 153 10.697307 7 C pz
53 -9.647162 3 C s 267 -8.782646 13 N s
354 -8.504059 16 N s 150 -7.624076 7 C s
151 -6.946186 7 C px 121 6.108640 6 C s
179 6.113044 8 C s 180 5.858042 8 C px
Vector 126 Occ=0.000000D+00 E= 3.191999D-01
MO Center= 2.7D-01, 5.8D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 17.054640 8 C px 124 12.933898 6 C pz
122 12.508892 6 C px 25 -9.375362 2 C px
151 -8.778737 7 C px 83 -8.441402 4 C px
354 7.627994 16 N s 267 -7.392811 13 N s
54 6.910558 3 C px 85 -6.395190 4 C pz
Vector 127 Occ=0.000000D+00 E= 3.224342D-01
MO Center= -5.5D-01, -1.2D-01, 9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.612564 3 C pz 55 7.937714 3 C py
85 -5.998948 4 C pz 54 -4.863335 3 C px
443 -4.869385 19 N py 444 -4.595667 19 N pz
25 4.531697 2 C px 441 4.396518 19 N s
26 -4.361163 2 C py 49 -4.229155 3 C s
Vector 128 Occ=0.000000D+00 E= 3.292786D-01
MO Center= 2.3D-01, -2.0D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.187486 2 C pz 83 5.755079 4 C px
209 -5.427480 9 C px 122 -5.322159 6 C px
182 -5.243218 8 C pz 151 5.051750 7 C px
356 4.713339 16 N py 269 -4.581955 13 N py
181 3.526480 8 C py 211 -3.409594 9 C pz
Vector 129 Occ=0.000000D+00 E= 3.329191D-01
MO Center= 4.3D-01, -2.6D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 14.721331 6 C pz 85 -12.617247 4 C pz
180 -11.845249 8 C px 56 10.768501 3 C pz
25 10.381460 2 C px 153 -9.341635 7 C pz
182 9.373131 8 C pz 208 9.304750 9 C s
27 -7.443491 2 C pz 270 -7.248955 13 N pz
Vector 130 Occ=0.000000D+00 E= 3.362142D-01
MO Center= -1.7D-01, -1.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 35.745093 9 C s 153 21.887756 7 C pz
53 -18.015820 3 C s 150 -15.765530 7 C s
151 -13.347972 7 C px 27 8.170800 2 C pz
441 7.953182 19 N s 83 -6.917025 4 C px
211 6.190210 9 C pz 121 6.010374 6 C s
Vector 131 Occ=0.000000D+00 E= 3.406627D-01
MO Center= 9.1D-02, -9.4D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.671472 8 C px 124 11.180739 6 C pz
27 6.986058 2 C pz 85 -5.460814 4 C pz
267 -5.057227 13 N s 354 5.037803 16 N s
83 4.849187 4 C px 4 -4.626308 1 H s
101 4.585210 5 H s 122 3.780675 6 C px
Vector 132 Occ=0.000000D+00 E= 3.476441D-01
MO Center= 6.4D-01, -4.3D-01, -1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 11.824429 7 C pz 210 8.363951 9 C py
151 -7.607667 7 C px 227 7.632219 10 H s
267 -7.309739 13 N s 354 -7.241013 16 N s
226 7.003735 10 H s 441 6.501104 19 N s
152 -5.580165 7 C py 208 -5.029218 9 C s
Vector 133 Occ=0.000000D+00 E= 3.480545D-01
MO Center= 1.0D-01, 2.3D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -10.646694 6 C pz 85 9.915442 4 C pz
180 -9.384414 8 C px 25 8.796535 2 C px
442 7.623963 19 N px 325 -7.421758 15 O s
412 7.414002 18 O s 270 -6.924313 13 N pz
54 -6.164477 3 C px 357 5.603579 16 N pz
Vector 134 Occ=0.000000D+00 E= 3.538472D-01
MO Center= 2.3D-01, 2.6D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 42.053418 9 C s 153 25.440149 7 C pz
150 -21.293635 7 C s 53 -19.975817 3 C s
85 19.047406 4 C pz 151 -16.131587 7 C px
180 15.943242 8 C px 25 -15.749056 2 C px
124 -15.112211 6 C pz 27 11.441163 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.657072D-01
MO Center= 5.2D-01, 6.5D-02, -8.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.570056 13 N s 354 10.359161 16 N s
208 9.654273 9 C s 325 -9.431886 15 O s
412 -9.314537 18 O s 153 6.909627 7 C pz
55 -6.455748 3 C py 85 6.043157 4 C pz
124 -6.005508 6 C pz 180 5.484619 8 C px
Vector 136 Occ=0.000000D+00 E= 3.701868D-01
MO Center= 2.4D-01, -6.1D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.893036 7 C px 267 -11.172906 13 N s
354 11.108556 16 N s 122 -9.844792 6 C px
442 8.846849 19 N px 153 8.662005 7 C pz
182 -8.540301 8 C pz 270 8.103937 13 N pz
355 6.876588 16 N px 54 -6.772316 3 C px
Vector 137 Occ=0.000000D+00 E= 3.834971D-01
MO Center= -1.3D-02, 1.5D-01, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.075604 2 C pz 442 -8.018226 19 N px
180 7.368043 8 C px 124 7.246867 6 C pz
267 -6.499621 13 N s 354 6.352690 16 N s
499 -6.226713 21 O s 83 6.063121 4 C px
470 6.011220 20 O s 85 -5.604377 4 C pz
Vector 138 Occ=0.000000D+00 E= 3.862621D-01
MO Center= -3.0D-01, 1.5D-01, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.469210 9 C s 441 -19.096545 19 N s
56 16.090487 3 C pz 182 11.306543 8 C pz
124 10.615719 6 C pz 150 -10.387462 7 C s
470 10.190922 20 O s 499 10.131126 21 O s
53 -9.943114 3 C s 54 -9.977718 3 C px
Vector 139 Occ=0.000000D+00 E= 3.910494D-01
MO Center= -6.2D-01, 1.8D-02, 1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 25.629467 7 C pz 441 -25.627381 19 N s
208 24.547616 9 C s 53 -16.223413 3 C s
151 -14.902838 7 C px 56 11.613720 3 C pz
150 -11.617846 7 C s 470 9.916448 20 O s
499 9.885922 21 O s 444 -8.054839 19 N pz
Vector 140 Occ=0.000000D+00 E= 3.925443D-01
MO Center= 6.2D-01, -2.4D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -25.472349 16 N s 267 25.037954 13 N s
180 -17.000848 8 C px 122 -15.985226 6 C px
151 14.165906 7 C px 383 13.444187 17 O s
296 -13.185814 14 O s 124 -11.204958 6 C pz
325 -9.780062 15 O s 412 9.706023 18 O s
Vector 141 Occ=0.000000D+00 E= 4.104911D-01
MO Center= -3.8D-01, -1.9D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 20.277238 7 C pz 208 18.923404 9 C s
267 -14.271722 13 N s 354 -14.343014 16 N s
151 -12.689451 7 C px 53 -12.430417 3 C s
56 9.295890 3 C pz 121 9.075409 6 C s
179 9.069451 8 C s 150 -8.590841 7 C s
Vector 142 Occ=0.000000D+00 E= 4.197440D-01
MO Center= 2.5D-01, 1.2D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 18.616624 13 N s 354 18.658574 16 N s
124 13.781084 6 C pz 180 -12.465162 8 C px
441 -12.361254 19 N s 325 -11.703185 15 O s
412 -11.679073 18 O s 153 -8.977870 7 C pz
56 8.429139 3 C pz 85 -7.863278 4 C pz
Vector 143 Occ=0.000000D+00 E= 4.304744D-01
MO Center= 8.8D-01, 5.7D-01, -1.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.861675 19 N s 296 10.773866 14 O s
383 10.733341 17 O s 325 -8.680546 15 O s
412 -8.601513 18 O s 356 -5.944125 16 N py
270 -5.895452 13 N pz 269 -5.714599 13 N py
355 5.007602 16 N px 56 -4.915763 3 C pz
Vector 144 Occ=0.000000D+00 E= 4.415120D-01
MO Center= -2.5D-01, 1.0D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 13.171547 8 C px 354 12.236779 16 N s
124 12.025399 6 C pz 267 -11.631280 13 N s
78 -7.538227 4 C s 20 7.441225 2 C s
122 6.546412 6 C px 412 -5.722272 18 O s
325 5.493137 15 O s 85 -5.169510 4 C pz
Vector 145 Occ=0.000000D+00 E= 4.467168D-01
MO Center= 2.1D-01, -1.9D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 16.940206 13 N s 354 16.563142 16 N s
56 11.074905 3 C pz 180 -11.027310 8 C px
146 -9.156526 7 C s 124 8.947624 6 C pz
296 -7.695262 14 O s 25 7.638203 2 C px
383 -7.507498 17 O s 444 -6.991994 19 N pz
Vector 146 Occ=0.000000D+00 E= 4.601834D-01
MO Center= 4.1D-01, -5.2D-02, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 13.785879 17 O s 296 -13.625576 14 O s
412 -13.310981 18 O s 270 13.173018 13 N pz
325 13.210022 15 O s 355 10.953810 16 N px
356 -9.822834 16 N py 269 9.219385 13 N py
123 7.395010 6 C py 181 -6.852774 8 C py
Vector 147 Occ=0.000000D+00 E= 4.624472D-01
MO Center= -2.6D-01, -1.7D-02, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.865045 9 C s 150 -19.679155 7 C s
53 -19.499405 3 C s 153 17.275695 7 C pz
56 14.336101 3 C pz 441 -14.010047 19 N s
151 -10.753107 7 C px 20 10.620804 2 C s
78 10.617974 4 C s 117 -9.403001 6 C s
Vector 148 Occ=0.000000D+00 E= 4.670024D-01
MO Center= -2.7D-01, 1.5D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 13.708978 8 C px 470 -13.653370 20 O s
267 -13.571467 13 N s 354 13.534397 16 N s
499 13.501116 21 O s 124 11.501167 6 C pz
412 -10.560428 18 O s 325 10.447439 15 O s
442 10.288914 19 N px 122 7.981582 6 C px
Vector 149 Occ=0.000000D+00 E= 4.686014D-01
MO Center= 1.6D-01, 1.5D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 58.690012 9 C s 150 -30.576880 7 C s
53 -26.596293 3 C s 153 24.477790 7 C pz
441 18.881487 19 N s 151 -15.187198 7 C px
211 10.624587 9 C pz 204 8.044883 9 C s
182 7.503822 8 C pz 122 -7.102601 6 C px
Vector 150 Occ=0.000000D+00 E= 4.883290D-01
MO Center= 7.7D-01, -2.7D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.868475 9 C s 153 11.579058 7 C pz
325 11.511680 15 O s 412 11.279975 18 O s
441 -10.671827 19 N s 53 -10.374589 3 C s
56 9.617872 3 C pz 150 -8.855910 7 C s
296 -8.337631 14 O s 383 -7.956837 17 O s
Vector 151 Occ=0.000000D+00 E= 4.896755D-01
MO Center= -5.3D-01, 1.1D-01, 8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -12.601084 21 O s 470 12.464783 20 O s
383 10.707998 17 O s 296 -10.333987 14 O s
442 -8.985204 19 N px 412 -7.655953 18 O s
325 7.167564 15 O s 356 -6.803294 16 N py
269 6.377945 13 N py 444 -5.493800 19 N pz
Vector 152 Occ=0.000000D+00 E= 4.934527D-01
MO Center= 3.4D-01, -1.5D-01, -5.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 53.676256 9 C s 150 -27.230499 7 C s
53 -25.220271 3 C s 153 23.692408 7 C pz
151 -14.711117 7 C px 211 10.198381 9 C pz
209 -6.402470 9 C px 204 6.255132 9 C s
85 5.752284 4 C pz 24 -5.484667 2 C s
Vector 153 Occ=0.000000D+00 E= 5.035455D-01
MO Center= -2.6D-01, -8.1D-02, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 18.645745 19 N px 470 -18.705623 20 O s
499 18.692117 21 O s 180 -15.354874 8 C px
124 -12.975066 6 C pz 444 11.536743 19 N pz
85 11.244557 4 C pz 25 10.941614 2 C px
296 -9.235549 14 O s 383 9.193559 17 O s
Vector 154 Occ=0.000000D+00 E= 5.070081D-01
MO Center= -2.3D-01, -1.7D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -16.927974 20 O s 499 16.945080 21 O s
442 16.841261 19 N px 444 10.421305 19 N pz
25 10.012463 2 C px 85 9.448538 4 C pz
117 -7.874609 6 C s 175 7.839535 8 C s
412 7.199552 18 O s 325 -7.072259 15 O s
Vector 155 Occ=0.000000D+00 E= 5.085263D-01
MO Center= -6.2D-01, -9.9D-02, 1.0D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.707960 9 C s 441 -4.271076 19 N s
56 4.113158 3 C pz 267 -4.086083 13 N s
354 -4.056308 16 N s 49 3.796401 3 C s
53 -3.760220 3 C s 153 3.321101 7 C pz
150 -3.278034 7 C s 55 -2.886727 3 C py
Vector 156 Occ=0.000000D+00 E= 5.228507D-01
MO Center= 6.9D-01, -2.7D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 9.914194 19 N px 499 9.077574 21 O s
470 -8.908751 20 O s 325 -8.679598 15 O s
85 8.628085 4 C pz 180 -8.335129 8 C px
25 8.264795 2 C px 412 8.270879 18 O s
124 -7.766741 6 C pz 270 -7.109025 13 N pz
Vector 157 Occ=0.000000D+00 E= 5.245955D-01
MO Center= -1.7D-01, 1.8D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.540444 9 C s 441 -14.397871 19 N s
53 -10.670428 3 C s 56 10.700444 3 C pz
153 10.188896 7 C pz 49 9.924373 3 C s
150 -9.286885 7 C s 354 7.430703 16 N s
267 7.027377 13 N s 151 -6.523238 7 C px
Vector 158 Occ=0.000000D+00 E= 5.416790D-01
MO Center= -1.4D-01, 3.6D-01, 2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 4.201865 15 O s 412 -4.053137 18 O s
269 3.784169 13 N py 356 -3.797657 16 N py
296 -3.567888 14 O s 383 3.426184 17 O s
181 -3.264823 8 C py 270 3.225106 13 N pz
123 3.116273 6 C py 355 2.653130 16 N px
Vector 159 Occ=0.000000D+00 E= 5.451454D-01
MO Center= 9.7D-01, -8.2D-04, -1.6D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.914234 9 C s 153 11.732902 7 C pz
53 -8.364367 3 C s 150 -7.837751 7 C s
151 -7.119105 7 C px 441 -4.494125 19 N s
56 4.407845 3 C pz 175 -4.295299 8 C s
117 -4.272175 6 C s 412 4.158812 18 O s
Vector 160 Occ=0.000000D+00 E= 5.540433D-01
MO Center= 7.5D-01, 1.7D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.476752 13 N s 354 -11.453144 16 N s
180 -9.471550 8 C px 124 -7.733288 6 C pz
122 -5.991540 6 C px 175 -4.981270 8 C s
117 4.946296 6 C s 412 4.038603 18 O s
25 4.007363 2 C px 325 -3.983813 15 O s
Vector 161 Occ=0.000000D+00 E= 5.629298D-01
MO Center= 9.7D-01, 2.6D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.720418 19 N s 49 -8.455950 3 C s
56 -5.774593 3 C pz 124 -5.760515 6 C pz
153 5.301566 7 C pz 27 4.798619 2 C pz
182 -4.783092 8 C pz 204 -4.701274 9 C s
267 -4.489077 13 N s 354 -4.232002 16 N s
Vector 162 Occ=0.000000D+00 E= 5.827899D-01
MO Center= -2.3D-01, 1.0D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 27.485524 9 C s 153 14.261432 7 C pz
53 -14.036961 3 C s 150 -13.790803 7 C s
204 9.991745 9 C s 354 9.249369 16 N s
267 9.200581 13 N s 151 -8.907341 7 C px
441 8.572577 19 N s 27 7.172727 2 C pz
Vector 163 Occ=0.000000D+00 E= 5.945028D-01
MO Center= -3.8D-02, -5.6D-02, -1.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.021981 19 N s 117 -7.830982 6 C s
175 -7.511572 8 C s 208 5.160733 9 C s
78 4.464938 4 C s 20 4.111407 2 C s
267 4.106747 13 N s 146 4.040642 7 C s
150 -3.635271 7 C s 176 -3.535287 8 C px
Vector 164 Occ=0.000000D+00 E= 5.947770D-01
MO Center= 5.7D-01, 1.6D-01, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -8.866052 16 N s 267 8.583660 13 N s
151 -6.195855 7 C px 20 -5.877068 2 C s
175 5.823958 8 C s 78 5.623342 4 C s
117 -5.358007 6 C s 25 -5.122870 2 C px
83 -3.985294 4 C px 81 -3.857431 4 C pz
Vector 165 Occ=0.000000D+00 E= 6.112894D-01
MO Center= -6.4D-02, -7.5D-02, 6.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -11.363452 16 N s 267 11.042393 13 N s
117 8.625367 6 C s 175 -8.574501 8 C s
442 -4.077338 19 N px 27 4.048096 2 C pz
122 -3.732723 6 C px 20 3.640016 2 C s
78 -3.634449 4 C s 383 3.536504 17 O s
Vector 166 Occ=0.000000D+00 E= 6.123769D-01
MO Center= 8.2D-01, 4.0D-01, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.041621 9 C s 153 14.176084 7 C pz
204 13.751700 9 C s 53 -11.852847 3 C s
150 -10.028046 7 C s 151 -9.060366 7 C px
49 7.905758 3 C s 146 -7.757613 7 C s
179 7.145554 8 C s 121 7.105514 6 C s
Vector 167 Occ=0.000000D+00 E= 6.350201D-01
MO Center= 2.9D-01, -5.4D-02, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 -6.155813 16 N py 269 5.953613 13 N py
325 5.687607 15 O s 412 -5.657813 18 O s
383 5.611744 17 O s 296 -5.504901 14 O s
83 -4.901263 4 C px 270 4.867021 13 N pz
27 -4.034304 2 C pz 355 3.869340 16 N px
Vector 168 Occ=0.000000D+00 E= 6.376155D-01
MO Center= -5.5D-02, -2.0D-01, 5.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.815963 3 C s 146 7.329516 7 C s
441 -6.787286 19 N s 175 -6.582750 8 C s
117 -6.537010 6 C s 153 4.841909 7 C pz
204 -4.845037 9 C s 152 -4.283986 7 C py
208 4.050597 9 C s 263 3.584921 13 N s
Vector 169 Occ=0.000000D+00 E= 6.433883D-01
MO Center= 5.5D-01, 3.7D-02, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.030899 19 N s 49 -9.909676 3 C s
152 -6.647065 7 C py 56 -5.292215 3 C pz
210 5.079159 9 C py 124 -4.970420 6 C pz
226 4.432666 10 H s 123 4.272879 6 C py
180 4.278525 8 C px 149 -4.105539 7 C pz
Vector 170 Occ=0.000000D+00 E= 6.454277D-01
MO Center= 2.4D-01, 1.5D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.578500 4 C px 27 4.988601 2 C pz
20 4.899798 2 C s 78 -4.915779 4 C s
25 4.582285 2 C px 3 -3.963115 1 H s
100 3.954720 5 H s 354 -3.841230 16 N s
267 3.720892 13 N s 175 -3.608302 8 C s
Vector 171 Occ=0.000000D+00 E= 6.590439D-01
MO Center= -5.2D-01, 7.3D-02, 8.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 8.459543 6 C s 175 -8.472379 8 C s
267 8.161298 13 N s 354 -8.179578 16 N s
83 -7.573016 4 C px 27 -7.161285 2 C pz
180 -5.832511 8 C px 124 -5.344221 6 C pz
3 5.220942 1 H s 100 -5.230835 5 H s
Vector 172 Occ=0.000000D+00 E= 6.641644D-01
MO Center= -5.0D-02, 2.3D-03, 8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.181163 9 C s 153 -6.136836 7 C pz
124 5.232216 6 C pz 226 -5.220741 10 H s
204 4.753524 9 C s 267 4.691232 13 N s
354 4.609490 16 N s 182 4.227139 8 C pz
146 -4.025229 7 C s 151 3.888997 7 C px
Vector 173 Occ=0.000000D+00 E= 6.662684D-01
MO Center= -2.6D-01, -1.3D-01, 4.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.310201 6 C s 175 -4.186003 8 C s
83 -3.109828 4 C px 27 -2.670759 2 C pz
147 2.521589 7 C px 354 -2.329077 16 N s
267 2.161688 13 N s 4 2.062638 1 H s
101 -2.069638 5 H s 78 1.737007 4 C s
Vector 174 Occ=0.000000D+00 E= 6.717936D-01
MO Center= 6.9D-01, -4.8D-01, -1.2D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 37.646424 9 C s 204 15.394450 9 C s
150 -14.787532 7 C s 53 -13.063633 3 C s
226 -8.128990 10 H s 146 -7.825568 7 C s
182 6.812465 8 C pz 211 6.108196 9 C pz
124 5.494030 6 C pz 122 -4.824947 6 C px
Vector 175 Occ=0.000000D+00 E= 6.858953D-01
MO Center= 3.2D-01, 9.6D-02, -5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.560110 9 C s 153 12.466480 7 C pz
53 -9.003486 3 C s 150 -8.563792 7 C s
151 -7.679960 7 C px 49 5.172135 3 C s
146 -4.606143 7 C s 85 3.728690 4 C pz
121 3.284139 6 C s 179 3.289703 8 C s
Vector 176 Occ=0.000000D+00 E= 6.958007D-01
MO Center= 2.0D-01, 6.9D-02, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -12.434812 7 C pz 49 11.957637 3 C s
267 10.860942 13 N s 354 10.850809 16 N s
441 -9.812524 19 N s 151 7.628011 7 C px
146 7.054981 7 C s 53 6.309112 3 C s
208 -6.039286 9 C s 263 -5.902271 13 N s
Vector 177 Occ=0.000000D+00 E= 7.049313D-01
MO Center= 6.7D-01, -9.7D-02, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.849917 9 C s 150 -11.125462 7 C s
53 -9.915864 3 C s 153 7.720864 7 C pz
146 6.925909 7 C s 350 5.637771 16 N s
263 5.581683 13 N s 441 5.424593 19 N s
204 -5.161250 9 C s 149 -4.847972 7 C pz
Vector 178 Occ=0.000000D+00 E= 7.214181D-01
MO Center= 4.8D-02, -2.5D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.963105 2 C s 78 -10.991603 4 C s
117 7.350158 6 C s 175 -7.264012 8 C s
263 -7.002647 13 N s 350 7.001267 16 N s
25 -6.359907 2 C px 151 -6.108538 7 C px
499 -6.058534 21 O s 470 6.014149 20 O s
Vector 179 Occ=0.000000D+00 E= 7.269170D-01
MO Center= -7.1D-01, -3.7D-02, 1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.229567 9 C s 150 -11.323320 7 C s
175 -10.151451 8 C s 117 -10.040569 6 C s
53 -9.753179 3 C s 437 -8.663135 19 N s
153 7.538873 7 C pz 146 6.446873 7 C s
20 6.143034 2 C s 78 6.024576 4 C s
Vector 180 Occ=0.000000D+00 E= 7.383839D-01
MO Center= -4.8D-01, 1.1D-02, 7.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 20.139881 3 C s 208 -10.062101 9 C s
204 -8.908281 9 C s 117 8.834560 6 C s
175 8.793390 8 C s 78 -8.394930 4 C s
20 -8.275456 2 C s 150 7.540827 7 C s
441 -6.855849 19 N s 53 4.970102 3 C s
Vector 181 Occ=0.000000D+00 E= 7.406621D-01
MO Center= 3.1D-01, 1.5D-01, -4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -6.626175 7 C px 180 6.499882 8 C px
350 6.380389 16 N s 263 -6.348110 13 N s
122 6.276256 6 C px 124 4.195851 6 C pz
153 -4.136213 7 C pz 182 3.697288 8 C pz
325 3.450870 15 O s 412 -3.423490 18 O s
Vector 182 Occ=0.000000D+00 E= 7.539612D-01
MO Center= 1.4D-01, 2.1D-01, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.111874 2 C s 78 -8.806171 4 C s
50 -6.438956 3 C px 151 4.617000 7 C px
21 -4.332139 2 C px 122 -4.067695 6 C px
52 -3.964511 3 C pz 81 -3.794279 4 C pz
180 -3.473145 8 C px 263 2.975409 13 N s
Vector 183 Occ=0.000000D+00 E= 7.568471D-01
MO Center= -1.9D-01, -1.6D-01, 2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.682194 3 C s 78 -7.775466 4 C s
20 -7.368572 2 C s 267 5.498102 13 N s
354 5.410978 16 N s 437 -3.731581 19 N s
325 -2.306631 15 O s 412 -2.235536 18 O s
45 -1.921458 3 C s 379 1.863710 17 O s
Vector 184 Occ=0.000000D+00 E= 7.678665D-01
MO Center= 1.1D-01, 7.9D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.491725 9 C s 204 14.222717 9 C s
149 7.458671 7 C pz 150 -6.888371 7 C s
53 -6.372609 3 C s 78 -5.097405 4 C s
437 -5.114587 19 N s 20 -4.966910 2 C s
56 4.948730 3 C pz 147 -4.572101 7 C px
Vector 185 Occ=0.000000D+00 E= 7.929887D-01
MO Center= 1.0D-01, 4.5D-02, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -11.512677 3 C px 20 10.968454 2 C s
78 -10.825095 4 C s 21 -8.134122 2 C px
81 -8.095844 4 C pz 118 7.718754 6 C px
52 -7.089961 3 C pz 147 6.801069 7 C px
178 6.501816 8 C pz 175 -5.040764 8 C s
Vector 186 Occ=0.000000D+00 E= 8.030316D-01
MO Center= 1.6D-01, -2.9D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 7.225583 8 C pz 118 6.277046 6 C px
81 -5.973334 4 C pz 50 -5.646380 3 C px
23 4.980703 2 C pz 21 -4.195951 2 C px
175 3.734347 8 C s 117 -3.605051 6 C s
120 -3.617965 6 C pz 151 3.561559 7 C px
Vector 187 Occ=0.000000D+00 E= 8.059295D-01
MO Center= 3.8D-01, -8.0D-02, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.836860 7 C s 117 -8.992961 6 C s
175 -8.923301 8 C s 78 7.191503 4 C s
20 7.103284 2 C s 49 -6.589213 3 C s
176 5.183259 8 C px 267 4.631432 13 N s
354 4.617265 16 N s 120 -4.036111 6 C pz
Vector 188 Occ=0.000000D+00 E= 8.308171D-01
MO Center= -1.4D+00, 2.3D-02, 2.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.354400 9 C s 153 5.036449 7 C pz
55 4.644579 3 C py 150 -4.304770 7 C s
53 -4.159160 3 C s 146 4.058607 7 C s
443 -3.589257 19 N py 204 3.452698 9 C s
151 -3.091351 7 C px 149 2.797690 7 C pz
Vector 189 Occ=0.000000D+00 E= 8.359697D-01
MO Center= 2.1D-01, -1.0D-02, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.280783 9 C s 208 -7.622583 9 C s
49 -5.778593 3 C s 150 4.878585 7 C s
350 4.891983 16 N s 263 4.857833 13 N s
153 -4.651966 7 C pz 53 4.323122 3 C s
437 3.878394 19 N s 270 -3.449892 13 N pz
Vector 190 Occ=0.000000D+00 E= 8.442756D-01
MO Center= 3.6D-01, -5.5D-02, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 7.634238 6 C pz 147 -5.861310 7 C px
176 5.838879 8 C px 178 -5.361044 8 C pz
263 -5.281004 13 N s 350 5.232800 16 N s
78 -4.695779 4 C s 20 4.666940 2 C s
267 4.305858 13 N s 354 -4.296338 16 N s
Vector 191 Occ=0.000000D+00 E= 8.675408D-01
MO Center= 6.2D-01, -2.9D-02, -9.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.954048 9 C s 150 -12.051977 7 C s
153 11.420355 7 C pz 53 -10.849068 3 C s
204 10.298509 9 C s 146 9.731715 7 C s
151 -7.130294 7 C px 20 -6.721257 2 C s
78 -6.553057 4 C s 118 -6.217039 6 C px
Vector 192 Occ=0.000000D+00 E= 8.703148D-01
MO Center= 5.2D-01, -1.1D-01, -9.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.477301 4 C s 20 10.313333 2 C s
120 5.779764 6 C pz 147 -4.978291 7 C px
263 -4.884165 13 N s 350 4.853247 16 N s
178 -4.588340 8 C pz 176 4.134137 8 C px
270 -3.546260 13 N pz 412 3.179296 18 O s
Vector 193 Occ=0.000000D+00 E= 8.765069D-01
MO Center= 2.0D-01, 1.4D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 8.331076 13 N s 78 7.661097 4 C s
325 -5.676166 15 O s 263 -4.821937 13 N s
441 -4.350216 19 N s 354 -4.280545 16 N s
20 -4.213599 2 C s 412 4.126707 18 O s
350 3.978284 16 N s 151 -3.924306 7 C px
Vector 194 Occ=0.000000D+00 E= 8.766784D-01
MO Center= -9.2D-01, 7.3D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.807472 19 N s 49 7.990230 3 C s
354 -7.338597 16 N s 20 -6.814215 2 C s
204 -6.360875 9 C s 85 -5.076087 4 C pz
25 4.997382 2 C px 470 -4.807627 20 O s
175 4.469847 8 C s 437 -4.463941 19 N s
Vector 195 Occ=0.000000D+00 E= 9.128269D-01
MO Center= 5.0D-01, 1.3D-02, -8.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 7.039213 7 C px 178 4.441195 8 C pz
149 4.247169 7 C pz 354 -4.006224 16 N s
117 3.963081 6 C s 267 3.968036 13 N s
175 -3.929452 8 C s 120 -3.322105 6 C pz
118 3.077682 6 C px 205 -2.406921 9 C px
Vector 196 Occ=0.000000D+00 E= 9.181422D-01
MO Center= 3.9D-01, -8.1D-02, -6.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 15.602206 7 C s 204 -6.348605 9 C s
49 -6.296494 3 C s 118 -4.948016 6 C px
153 4.779053 7 C pz 117 -4.284520 6 C s
178 4.288321 8 C pz 175 -4.089218 8 C s
441 -3.357506 19 N s 151 -2.921148 7 C px
Vector 197 Occ=0.000000D+00 E= 9.213232D-01
MO Center= 1.4D-01, -1.6D-01, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.694366 9 C s 117 -8.914252 6 C s
175 -8.902443 8 C s 204 8.092732 9 C s
20 7.123676 2 C s 78 7.154573 4 C s
53 -6.729311 3 C s 150 -6.749906 7 C s
149 6.333865 7 C pz 52 6.165250 3 C pz
Vector 198 Occ=0.000000D+00 E= 9.271649D-01
MO Center= 3.0D-01, -1.7D-01, -4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -8.624026 8 C s 117 8.509501 6 C s
118 7.521937 6 C px 147 6.972865 7 C px
178 6.912391 8 C pz 267 -6.545638 13 N s
354 6.460513 16 N s 21 -4.474337 2 C px
149 4.351599 7 C pz 79 -3.613319 4 C px
Vector 199 Occ=0.000000D+00 E= 9.469267D-01
MO Center= 2.6D-01, 1.5D-01, -4.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.410066 3 C s 208 -8.402265 9 C s
437 -6.792108 19 N s 117 5.671728 6 C s
175 5.582472 8 C s 150 4.499188 7 C s
53 4.444913 3 C s 153 -4.057923 7 C pz
20 -3.335361 2 C s 78 -3.298734 4 C s
Vector 200 Occ=0.000000D+00 E= 9.609401D-01
MO Center= 1.6D-01, -1.2D-01, -2.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.253594 3 C s 146 -7.066826 7 C s
204 6.900648 9 C s 437 -6.090231 19 N s
208 5.471619 9 C s 52 3.285755 3 C pz
149 3.261888 7 C pz 440 2.656629 19 N pz
124 2.613233 6 C pz 182 2.076708 8 C pz
Vector 201 Occ=0.000000D+00 E= 9.751133D-01
MO Center= -3.2D-01, -2.2D-02, 4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.785027 3 C pz 175 -6.076373 8 C s
117 -5.954370 6 C s 437 -5.671285 19 N s
20 5.371317 2 C s 78 5.363618 4 C s
50 -4.110060 3 C px 49 -3.888235 3 C s
124 3.659565 6 C pz 85 -3.398624 4 C pz
Vector 202 Occ=0.000000D+00 E= 9.821094D-01
MO Center= -4.8D-01, -1.6D-01, 7.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -3.633340 16 N s 263 3.593426 13 N s
118 -2.985511 6 C px 176 -2.696820 8 C px
25 2.185737 2 C px 147 -1.968860 7 C px
178 -1.784680 8 C pz 85 1.754453 4 C pz
21 1.706911 2 C px 180 -1.665402 8 C px
Vector 203 Occ=0.000000D+00 E= 9.952678D-01
MO Center= 7.4D-02, -3.9D-02, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.742438 6 C s 175 -5.750489 8 C s
267 -4.313385 13 N s 354 4.299073 16 N s
81 3.939242 4 C pz 21 3.280860 2 C px
20 2.955881 2 C s 78 -2.880830 4 C s
321 -2.774990 15 O s 408 2.763464 18 O s
Vector 204 Occ=0.000000D+00 E= 1.019607D+00
MO Center= 5.1D-01, -2.9D-02, -7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 4.408135 13 N s 325 -4.279720 15 O s
350 -4.211379 16 N s 412 4.206693 18 O s
296 -3.226181 14 O s 383 3.136652 17 O s
147 -2.797992 7 C px 357 2.709453 16 N pz
120 2.681086 6 C pz 175 2.620591 8 C s
Vector 205 Occ=0.000000D+00 E= 1.021235D+00
MO Center= 2.4D-01, 3.2D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.456573 7 C s 49 -7.627263 3 C s
437 7.511559 19 N s 117 -6.924903 6 C s
175 -6.832133 8 C s 178 6.004736 8 C pz
118 -5.938433 6 C px 204 -4.863071 9 C s
350 -4.074921 16 N s 263 -3.905814 13 N s
Vector 206 Occ=0.000000D+00 E= 1.030326D+00
MO Center= 1.3D-01, 1.4D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.025928 8 C px 117 4.737937 6 C s
175 -4.616261 8 C s 124 4.372971 6 C pz
118 3.465134 6 C px 79 -3.273196 4 C px
85 -3.082755 4 C pz 147 3.065312 7 C px
25 -3.008379 2 C px 178 2.816763 8 C pz
Vector 207 Occ=0.000000D+00 E= 1.030733D+00
MO Center= 5.4D-03, -3.5D-02, -6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.851638 9 C s 153 7.282253 7 C pz
150 -5.428494 7 C s 53 -5.333713 3 C s
441 -4.703393 19 N s 49 -4.546241 3 C s
151 -4.535088 7 C px 52 4.373499 3 C pz
85 3.871637 4 C pz 263 3.574693 13 N s
Vector 208 Occ=0.000000D+00 E= 1.050307D+00
MO Center= -2.2D-01, 9.1D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 14.068285 4 C s 20 13.709077 2 C s
49 -10.973747 3 C s 52 8.275568 3 C pz
79 5.623446 4 C px 50 -5.188069 3 C px
325 4.844997 15 O s 23 -4.792027 2 C pz
412 4.697161 18 O s 153 4.046061 7 C pz
Vector 209 Occ=0.000000D+00 E= 1.052835D+00
MO Center= -8.6D-01, -1.4D-01, 1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.772815 2 C s 180 3.936305 8 C px
78 -3.740723 4 C s 124 3.319275 6 C pz
120 2.756413 6 C pz 23 -2.596157 2 C pz
175 -2.406497 8 C s 499 -2.377953 21 O s
176 2.344732 8 C px 117 2.271896 6 C s
Vector 210 Occ=0.000000D+00 E= 1.065297D+00
MO Center= -5.2D-01, 1.7D-01, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.071565 2 C s 78 -5.684710 4 C s
499 -3.620696 21 O s 178 -3.510379 8 C pz
296 3.291490 14 O s 383 -3.255538 17 O s
147 -3.035090 7 C px 470 2.989282 20 O s
118 -2.772894 6 C px 50 -2.484665 3 C px
Vector 211 Occ=0.000000D+00 E= 1.066006D+00
MO Center= -7.2D-01, -7.9D-02, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.648390 19 N s 78 9.514240 4 C s
20 8.749974 2 C s 470 -6.836780 20 O s
499 -6.464904 21 O s 117 -4.634408 6 C s
175 -4.461663 8 C s 153 4.119499 7 C pz
27 3.755316 2 C pz 49 -3.485167 3 C s
Vector 212 Occ=0.000000D+00 E= 1.070408D+00
MO Center= -7.1D-01, 1.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.565340 9 C s 437 14.218807 19 N s
153 10.054708 7 C pz 441 9.284161 19 N s
78 -9.216871 4 C s 20 -9.047982 2 C s
52 -8.734784 3 C pz 53 -7.469296 3 C s
150 -7.475619 7 C s 151 -6.209262 7 C px
Vector 213 Occ=0.000000D+00 E= 1.088706D+00
MO Center= -7.4D-01, -2.9D-02, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.518359 9 C s 153 6.375391 7 C pz
354 -4.623864 16 N s 204 4.568276 9 C s
267 -4.475388 13 N s 53 -4.191174 3 C s
150 -3.917923 7 C s 151 -3.931470 7 C px
325 3.688052 15 O s 412 3.699252 18 O s
Vector 214 Occ=0.000000D+00 E= 1.090679D+00
MO Center= 1.6D-01, 5.5D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -12.655012 6 C s 175 -12.651442 8 C s
20 12.514254 2 C s 78 12.562796 4 C s
146 9.845938 7 C s 149 6.910683 7 C pz
49 -6.078742 3 C s 176 5.875856 8 C px
79 5.721980 4 C px 23 -5.667310 2 C pz
Vector 215 Occ=0.000000D+00 E= 1.096192D+00
MO Center= -2.9D-01, 4.1D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.247184 16 N s 499 5.239378 21 O s
267 -5.172601 13 N s 470 -5.143413 20 O s
180 5.017451 8 C px 438 4.941516 19 N px
124 3.994062 6 C pz 50 -3.740293 3 C px
122 3.579653 6 C px 296 3.137013 14 O s
Vector 216 Occ=0.000000D+00 E= 1.105467D+00
MO Center= 5.9D-01, -8.4D-02, -9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.287420 13 N s 354 11.114312 16 N s
204 -8.756470 9 C s 49 -8.593453 3 C s
124 7.901416 6 C pz 78 7.782863 4 C s
20 7.721603 2 C s 180 -7.620388 8 C px
383 -6.789293 17 O s 296 -6.753457 14 O s
Vector 217 Occ=0.000000D+00 E= 1.109075D+00
MO Center= -3.6D-01, 7.0D-02, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.827400 7 C px 117 5.001769 6 C s
175 -4.920373 8 C s 20 4.556035 2 C s
78 -4.491338 4 C s 470 4.314260 20 O s
325 4.239765 15 O s 412 -4.233614 18 O s
499 -4.206018 21 O s 50 -4.089192 3 C px
Vector 218 Occ=0.000000D+00 E= 1.112992D+00
MO Center= -3.8D-02, 3.0D-02, 5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.888454 6 C s 175 -7.873877 8 C s
147 5.955122 7 C px 118 5.268336 6 C px
178 4.890635 8 C pz 470 -3.981869 20 O s
499 4.000953 21 O s 180 -3.755741 8 C px
149 3.715330 7 C pz 442 3.083470 19 N px
Vector 219 Occ=0.000000D+00 E= 1.121565D+00
MO Center= 1.7D-01, -5.2D-02, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 18.821470 7 C s 117 -13.192636 6 C s
175 -13.179341 8 C s 20 12.016788 2 C s
49 -11.999623 3 C s 78 11.938282 4 C s
149 9.079045 7 C pz 176 7.414342 8 C px
147 -5.609103 7 C px 118 -5.509474 6 C px
Vector 220 Occ=0.000000D+00 E= 1.126880D+00
MO Center= 5.0D-01, 8.3D-02, -8.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 7.583249 8 C px 120 6.539230 6 C pz
78 -4.863172 4 C s 20 4.702106 2 C s
350 4.104584 16 N s 118 4.061949 6 C px
263 -4.077117 13 N s 79 -4.017094 4 C px
23 -3.917787 2 C pz 147 3.738807 7 C px
Vector 221 Occ=0.000000D+00 E= 1.134915D+00
MO Center= 2.7D-01, -3.3D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -12.856544 7 C s 49 12.668021 3 C s
21 5.369730 2 C px 175 5.149114 8 C s
117 5.108021 6 C s 20 -5.008448 2 C s
78 -4.918713 4 C s 52 -4.772515 3 C pz
81 -4.195707 4 C pz 267 -4.082814 13 N s
Vector 222 Occ=0.000000D+00 E= 1.138818D+00
MO Center= 2.6D-01, 1.3D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.419739 9 C s 204 5.651238 9 C s
117 5.216896 6 C s 53 -5.146706 3 C s
153 5.168184 7 C pz 175 5.120544 8 C s
150 -4.806668 7 C s 49 -4.315634 3 C s
56 3.969610 3 C pz 151 -3.318267 7 C px
Vector 223 Occ=0.000000D+00 E= 1.145421D+00
MO Center= -3.3D-01, -1.5D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.291689 13 N s 354 -7.238280 16 N s
81 -5.875245 4 C pz 178 5.380070 8 C pz
21 -4.850853 2 C px 117 -4.694048 6 C s
175 4.597059 8 C s 118 4.151189 6 C px
296 -3.893287 14 O s 383 3.871856 17 O s
Vector 224 Occ=0.000000D+00 E= 1.151208D+00
MO Center= 2.9D-01, -2.5D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.094461 4 C s 20 9.985826 2 C s
325 7.250342 15 O s 412 -7.172485 18 O s
178 -6.887893 8 C pz 383 5.658153 17 O s
296 -5.610900 14 O s 147 -5.474794 7 C px
120 5.417967 6 C pz 118 -4.923723 6 C px
Vector 225 Occ=0.000000D+00 E= 1.159078D+00
MO Center= 1.4D-01, 2.4D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.063714 13 N s 354 -5.982872 16 N s
499 5.740589 21 O s 470 -5.674900 20 O s
122 -5.108928 6 C px 180 -5.039158 8 C px
151 4.486104 7 C px 50 -4.040899 3 C px
355 3.837825 16 N px 442 3.813441 19 N px
Vector 226 Occ=0.000000D+00 E= 1.163042D+00
MO Center= 2.8D-01, 1.8D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 22.967656 6 C s 175 22.972082 8 C s
146 -21.429260 7 C s 78 -17.402489 4 C s
20 -17.077847 2 C s 149 -14.154591 7 C pz
49 13.533581 3 C s 176 -13.352591 8 C px
120 11.827437 6 C pz 208 -10.179910 9 C s
Vector 227 Occ=0.000000D+00 E= 1.169610D+00
MO Center= 7.1D-01, 6.9D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.020069 14 O s 383 -7.939207 17 O s
20 -6.644361 2 C s 78 6.125250 4 C s
499 -5.208312 21 O s 270 -5.151870 13 N pz
470 5.173892 20 O s 355 -5.062549 16 N px
50 4.649479 3 C px 151 -3.759890 7 C px
Vector 228 Occ=0.000000D+00 E= 1.170506D+00
MO Center= 1.3D-01, -1.3D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -15.455779 6 C s 175 -15.458820 8 C s
20 14.380802 2 C s 78 14.306986 4 C s
146 10.357898 7 C s 208 -9.741535 9 C s
23 -7.713218 2 C pz 49 -7.716231 3 C s
437 -7.136723 19 N s 79 7.014081 4 C px
Vector 229 Occ=0.000000D+00 E= 1.181505D+00
MO Center= 1.5D-01, -5.8D-02, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 23.016782 3 C s 146 -21.213215 7 C s
20 -20.475259 2 C s 78 -20.449542 4 C s
175 11.311630 8 C s 117 11.182272 6 C s
354 10.365344 16 N s 267 10.080254 13 N s
79 -9.557066 4 C px 52 -8.888491 3 C pz
Vector 230 Occ=0.000000D+00 E= 1.187202D+00
MO Center= 4.8D-01, 2.9D-02, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 15.160744 13 N s 354 -14.987200 16 N s
175 -10.721051 8 C s 117 10.553305 6 C s
412 10.365221 18 O s 325 -10.297500 15 O s
180 -8.883205 8 C px 124 -7.419905 6 C pz
122 -5.188739 6 C px 357 4.708699 16 N pz
Vector 231 Occ=0.000000D+00 E= 1.189850D+00
MO Center= 1.9D-01, -6.3D-02, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 36.929727 9 C s 153 18.552246 7 C pz
53 -17.825871 3 C s 150 -17.517331 7 C s
151 -11.684310 7 C px 117 -10.565080 6 C s
175 -10.504670 8 C s 325 -8.328352 15 O s
412 -8.071822 18 O s 296 7.624162 14 O s
Vector 232 Occ=0.000000D+00 E= 1.192513D+00
MO Center= 2.8D-01, -5.1D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -13.568092 4 C s 20 13.086340 2 C s
470 -10.202822 20 O s 499 10.002365 21 O s
442 7.905579 19 N px 50 -7.526112 3 C px
383 -6.212140 17 O s 296 6.014091 14 O s
412 5.095908 18 O s 444 5.018029 19 N pz
Vector 233 Occ=0.000000D+00 E= 1.195172D+00
MO Center= 4.0D-02, -9.4D-02, -8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 20.700577 2 C s 78 20.568713 4 C s
441 -15.971014 19 N s 117 -14.505157 6 C s
175 -14.255875 8 C s 49 -13.732659 3 C s
146 11.286857 7 C s 52 9.338737 3 C pz
79 8.798474 4 C px 56 8.753705 3 C pz
Vector 234 Occ=0.000000D+00 E= 1.202557D+00
MO Center= 3.1D-01, -9.2D-02, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.076290 7 C s 20 8.226073 2 C s
78 8.140518 4 C s 49 -7.912298 3 C s
204 -7.336108 9 C s 117 -6.746581 6 C s
208 -6.778730 9 C s 175 -6.519537 8 C s
325 6.485629 15 O s 412 6.347779 18 O s
Vector 235 Occ=0.000000D+00 E= 1.216365D+00
MO Center= 5.5D-01, 3.1D-02, -8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.448758 7 C s 325 7.987928 15 O s
412 7.912743 18 O s 208 7.077364 9 C s
49 5.828062 3 C s 441 -5.587547 19 N s
204 5.361499 9 C s 175 -5.254803 8 C s
117 -5.192003 6 C s 149 4.785845 7 C pz
Vector 236 Occ=0.000000D+00 E= 1.221641D+00
MO Center= -2.5D-01, 4.1D-02, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.329001 14 O s 383 -8.353799 17 O s
325 -6.976847 15 O s 412 7.009220 18 O s
81 -5.325295 4 C pz 178 5.170266 8 C pz
356 4.874117 16 N py 269 -4.593630 13 N py
21 -4.558967 2 C px 270 -4.487330 13 N pz
Vector 237 Occ=0.000000D+00 E= 1.233350D+00
MO Center= 1.2D-01, -9.9D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 13.128228 13 N s 354 -12.912993 16 N s
117 -11.372610 6 C s 175 11.198332 8 C s
78 8.558608 4 C s 20 -8.392754 2 C s
180 -8.350481 8 C px 325 -7.726838 15 O s
412 7.666507 18 O s 470 7.285853 20 O s
Vector 238 Occ=0.000000D+00 E= 1.239597D+00
MO Center= 1.7D-01, 1.4D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 12.587974 8 C s 354 12.648848 16 N s
470 10.954391 20 O s 117 -10.276170 6 C s
147 -8.931978 7 C px 124 8.560767 6 C pz
180 8.327937 8 C px 178 -7.692672 8 C pz
50 7.638994 3 C px 442 -7.257582 19 N px
Vector 239 Occ=0.000000D+00 E= 1.240135D+00
MO Center= -3.5D-01, 2.1D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 16.157383 19 N s 267 -10.486373 13 N s
146 9.774483 7 C s 499 -9.663578 21 O s
117 -7.365770 6 C s 296 6.205194 14 O s
180 6.063465 8 C px 78 -5.309984 4 C s
54 5.112415 3 C px 56 -4.991490 3 C pz
Vector 240 Occ=0.000000D+00 E= 1.240912D+00
MO Center= 4.4D-01, -9.5D-02, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.361898 9 C s 354 -12.254760 16 N s
49 12.081956 3 C s 267 -12.139252 13 N s
153 10.682169 7 C pz 175 7.952949 8 C s
53 -7.797610 3 C s 117 7.623385 6 C s
412 7.050775 18 O s 325 6.987744 15 O s
Vector 241 Occ=0.000000D+00 E= 1.266664D+00
MO Center= -1.8D-01, -1.5D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.715784 9 C s 153 9.799761 7 C pz
204 9.841754 9 C s 53 -8.658373 3 C s
150 -8.251320 7 C s 117 -6.304334 6 C s
175 -6.203648 8 C s 151 -6.112121 7 C px
149 5.500828 7 C pz 321 -4.560632 15 O s
Vector 242 Occ=0.000000D+00 E= 1.277289D+00
MO Center= 4.0D-02, 1.5D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.619428 9 C s 441 13.622846 19 N s
153 9.895220 7 C pz 150 -9.723822 7 C s
296 -8.550641 14 O s 53 -8.226275 3 C s
383 -8.185423 17 O s 325 7.685695 15 O s
412 7.383862 18 O s 20 -7.231389 2 C s
Vector 243 Occ=0.000000D+00 E= 1.281364D+00
MO Center= 1.5D-01, -6.0D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -11.481604 17 O s 296 11.232802 14 O s
470 -10.515787 20 O s 499 10.337102 21 O s
442 10.006036 19 N px 412 9.491010 18 O s
325 -9.217788 15 O s 270 -8.741854 13 N pz
355 -6.958070 16 N px 356 6.784762 16 N py
Vector 244 Occ=0.000000D+00 E= 1.297598D+00
MO Center= -2.7D-01, -8.9D-03, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 9.770189 7 C px 442 8.853542 19 N px
470 -8.245706 20 O s 499 8.233221 21 O s
178 7.144149 8 C pz 180 -6.816942 8 C px
149 6.009018 7 C pz 118 5.879208 6 C px
124 -5.871781 6 C pz 444 5.493986 19 N pz
Vector 245 Occ=0.000000D+00 E= 1.310830D+00
MO Center= 3.2D-01, 5.0D-02, -5.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.905372 9 C s 49 14.849146 3 C s
117 -11.613533 6 C s 175 -11.566566 8 C s
53 -11.447337 3 C s 150 -11.371748 7 C s
153 10.613676 7 C pz 441 -8.572319 19 N s
151 -6.601336 7 C px 81 -6.483062 4 C pz
Vector 246 Occ=0.000000D+00 E= 1.313033D+00
MO Center= 5.7D-01, -2.7D-02, -9.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.117577 2 C s 78 23.958634 4 C s
117 -22.111132 6 C s 175 -22.120059 8 C s
49 -20.643397 3 C s 146 19.654343 7 C s
149 13.572676 7 C pz 120 -12.115478 6 C pz
176 12.106654 8 C px 23 -11.709044 2 C pz
Vector 247 Occ=0.000000D+00 E= 1.319886D+00
MO Center= -5.6D-01, -4.6D-02, 8.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.827244 9 C s 175 -15.063768 8 C s
117 -14.760878 6 C s 441 -12.250369 19 N s
20 8.579882 2 C s 53 -8.492200 3 C s
153 8.284810 7 C pz 56 8.155397 3 C pz
78 8.112173 4 C s 49 -7.893758 3 C s
Vector 248 Occ=0.000000D+00 E= 1.322663D+00
MO Center= -8.5D-01, -2.0D-02, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -15.959610 21 O s 470 15.765438 20 O s
442 -12.985932 19 N px 78 -11.772231 4 C s
20 11.142252 2 C s 495 10.525890 21 O s
466 -10.361815 20 O s 444 -7.921072 19 N pz
50 -7.777031 3 C px 25 -7.115935 2 C px
Vector 249 Occ=0.000000D+00 E= 1.337231D+00
MO Center= -1.3D-03, 8.7D-02, 1.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 12.019473 6 C s 175 -12.053923 8 C s
147 5.265822 7 C px 20 5.213768 2 C s
78 -5.117533 4 C s 118 4.538708 6 C px
50 -4.241390 3 C px 178 4.174885 8 C pz
292 -4.144883 14 O s 379 4.137980 17 O s
Vector 250 Occ=0.000000D+00 E= 1.342343D+00
MO Center= -3.7D-01, 1.7D-04, 6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 13.855648 3 C px 81 10.198256 4 C pz
21 9.277785 2 C px 52 8.579021 3 C pz
175 -7.487489 8 C s 117 7.423222 6 C s
325 -6.351246 15 O s 412 6.375051 18 O s
470 -6.270562 20 O s 499 6.267714 21 O s
Vector 251 Occ=0.000000D+00 E= 1.361697D+00
MO Center= 4.5D-01, -8.4D-02, -7.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.719832 6 C s 175 -5.731166 8 C s
147 5.581454 7 C px 178 3.842493 8 C pz
325 3.619269 15 O s 412 -3.623172 18 O s
149 3.463452 7 C pz 120 -3.274246 6 C pz
470 2.895943 20 O s 499 -2.882478 21 O s
Vector 252 Occ=0.000000D+00 E= 1.369470D+00
MO Center= -1.3D-01, 1.3D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.901693 9 C s 146 10.296024 7 C s
49 -7.526387 3 C s 150 -5.819541 7 C s
437 5.260651 19 N s 267 -5.171661 13 N s
53 -4.582360 3 C s 204 4.299455 9 C s
118 -4.260623 6 C px 354 -4.075084 16 N s
Vector 253 Occ=0.000000D+00 E= 1.369516D+00
MO Center= 3.1D-01, 3.7D-02, -3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -7.282746 8 C pz 20 7.186177 2 C s
78 -6.868584 4 C s 118 -5.989791 6 C px
147 -5.838292 7 C px 354 4.966622 16 N s
149 -3.926585 7 C pz 267 -3.758401 13 N s
21 3.708595 2 C px 81 3.453968 4 C pz
Vector 254 Occ=0.000000D+00 E= 1.400515D+00
MO Center= 3.2D-01, 3.5D-02, -4.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.244080 3 C s 146 13.103282 7 C s
78 -10.531995 4 C s 20 -10.201618 2 C s
441 -7.788460 19 N s 45 -5.634030 3 C s
21 4.866433 2 C px 79 -4.742518 4 C px
52 -4.627546 3 C pz 66 -4.444366 3 C dyy
Vector 255 Occ=0.000000D+00 E= 1.401411D+00
MO Center= 4.0D-01, 5.1D-03, -6.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.915351 6 C s 175 -6.710160 8 C s
83 -4.880846 4 C px 178 -4.798819 8 C pz
120 4.417535 6 C pz 23 -4.331865 2 C pz
383 4.311016 17 O s 296 -4.094617 14 O s
25 -3.969846 2 C px 499 -3.697140 21 O s
Vector 256 Occ=0.000000D+00 E= 1.420424D+00
MO Center= -1.9D-01, -7.8D-02, 3.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.921119 9 C s 49 -10.471493 3 C s
153 9.479277 7 C pz 53 -8.321273 3 C s
204 8.224003 9 C s 150 -7.848057 7 C s
20 7.169812 2 C s 78 7.185116 4 C s
151 -5.897797 7 C px 267 -3.884920 13 N s
Vector 257 Occ=0.000000D+00 E= 1.429684D+00
MO Center= -5.2D-02, -4.8D-02, 8.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -12.611359 8 C pz 78 -12.120691 4 C s
20 12.051818 2 C s 147 -11.808850 7 C px
118 -11.639250 6 C px 149 -7.368279 7 C pz
120 4.899561 6 C pz 117 4.432513 6 C s
81 4.400817 4 C pz 175 -4.292222 8 C s
Vector 258 Occ=0.000000D+00 E= 1.433881D+00
MO Center= 3.1D-01, -1.2D-01, -5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.056055 6 C s 175 7.077518 8 C s
149 -6.089696 7 C pz 120 5.218309 6 C pz
23 4.800586 2 C pz 20 -4.566295 2 C s
78 -4.529683 4 C s 178 4.073541 8 C pz
79 -3.968341 4 C px 147 3.852314 7 C px
Vector 259 Occ=0.000000D+00 E= 1.446366D+00
MO Center= 8.2D-01, 8.9D-02, -1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 25.595826 7 C s 117 -12.326737 6 C s
175 -12.350438 8 C s 208 10.725461 9 C s
118 -8.835687 6 C px 178 8.737945 8 C pz
150 -6.261660 7 C s 153 5.891093 7 C pz
53 -5.120243 3 C s 78 -4.987877 4 C s
Vector 260 Occ=0.000000D+00 E= 1.473554D+00
MO Center= -4.4D-02, -4.2D-02, 7.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.197854 2 C s 78 -24.245020 4 C s
117 13.164205 6 C s 175 -13.088295 8 C s
50 -9.481837 3 C px 176 8.632900 8 C px
120 8.258515 6 C pz 263 -8.041022 13 N s
350 8.039914 16 N s 21 -6.170069 2 C px
Vector 261 Occ=0.000000D+00 E= 1.480571D+00
MO Center= 2.5D-01, -2.1D-01, -3.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.530894 3 C s 146 -11.256806 7 C s
175 11.260589 8 C s 20 -11.046268 2 C s
117 11.084380 6 C s 78 -10.599327 4 C s
204 6.416014 9 C s 441 -3.486988 19 N s
267 -3.334175 13 N s 354 -3.227549 16 N s
Vector 262 Occ=0.000000D+00 E= 1.482170D+00
MO Center= -1.6D+00, 1.5D-02, 2.5D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.660685 4 C s 178 4.322017 8 C pz
147 4.021422 7 C px 20 -3.892621 2 C s
118 3.577365 6 C px 120 -3.123722 6 C pz
81 -2.457312 4 C pz 149 2.316415 7 C pz
23 2.137247 2 C pz 117 -2.070616 6 C s
Vector 263 Occ=0.000000D+00 E= 1.488315D+00
MO Center= 3.1D-01, -8.4D-02, -4.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 15.545992 7 C s 117 -9.913827 6 C s
49 -9.778148 3 C s 175 -9.751284 8 C s
263 4.761828 13 N s 350 4.712465 16 N s
178 4.112627 8 C pz 437 3.791330 19 N s
21 -3.759686 2 C px 118 -3.486651 6 C px
Vector 264 Occ=0.000000D+00 E= 1.490126D+00
MO Center= 4.2D-01, 1.2D-01, -7.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.861742 3 C px 81 4.975705 4 C pz
21 4.279862 2 C px 52 3.796858 3 C pz
78 3.768302 4 C s 175 -3.686739 8 C s
20 -3.005160 2 C s 117 2.908098 6 C s
23 -2.440064 2 C pz 325 -2.182993 15 O s
Vector 265 Occ=0.000000D+00 E= 1.496182D+00
MO Center= 2.1D-01, 6.7D-02, -3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -26.778737 3 C s 20 25.325425 2 C s
78 25.175585 4 C s 117 -15.039902 6 C s
175 -14.943825 8 C s 52 8.000831 3 C pz
79 6.932871 4 C px 23 -6.682537 2 C pz
153 6.614762 7 C pz 441 5.898198 19 N s
Vector 266 Occ=0.000000D+00 E= 1.504187D+00
MO Center= 7.7D-01, -2.8D-02, -1.2D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.394649 6 C s 175 -7.168378 8 C s
147 7.073692 7 C px 178 5.282007 8 C pz
118 4.582794 6 C px 149 4.281367 7 C pz
120 -2.738088 6 C pz 219 2.719482 9 C dxy
245 -2.400243 12 H s 235 2.383248 11 H s
Vector 267 Occ=0.000000D+00 E= 1.517323D+00
MO Center= 7.7D-01, 3.7D-01, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -19.352015 7 C s 117 18.731502 6 C s
175 18.802617 8 C s 20 -12.755558 2 C s
78 -12.788013 4 C s 49 10.297737 3 C s
149 -9.194787 7 C pz 176 -6.343597 8 C px
52 -6.068478 3 C pz 79 -5.742308 4 C px
Vector 268 Occ=0.000000D+00 E= 1.533830D+00
MO Center= 6.9D-01, -2.2D-02, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 11.211734 9 C s 208 9.083566 9 C s
20 -8.975419 2 C s 78 -8.967739 4 C s
117 8.067636 6 C s 175 8.057787 8 C s
178 4.807713 8 C pz 81 4.472534 4 C pz
118 -4.135441 6 C px 200 -3.888015 9 C s
Vector 269 Occ=0.000000D+00 E= 1.547678D+00
MO Center= 4.9D-01, -5.3D-03, -8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.952453 7 C s 117 -6.674269 6 C s
175 -6.673202 8 C s 200 4.436865 9 C s
437 -4.099912 19 N s 149 4.056525 7 C pz
204 -3.660566 9 C s 20 3.482004 2 C s
78 3.481028 4 C s 118 -3.265042 6 C px
Vector 270 Occ=0.000000D+00 E= 1.560711D+00
MO Center= -1.3D-01, -6.7D-03, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 12.448930 9 C s 208 11.222769 9 C s
49 -6.524822 3 C s 150 -5.247224 7 C s
53 -5.200086 3 C s 437 4.734831 19 N s
441 4.742150 19 N s 153 4.151818 7 C pz
27 3.316531 2 C pz 149 3.160977 7 C pz
Vector 271 Occ=0.000000D+00 E= 1.562119D+00
MO Center= 3.5D-01, 9.7D-02, -5.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.434200 8 C pz 147 9.115064 7 C px
81 -8.306310 4 C pz 118 7.805702 6 C px
120 -7.606060 6 C pz 50 -6.688909 3 C px
21 -6.424133 2 C px 23 5.815827 2 C pz
149 5.784975 7 C pz 263 4.793493 13 N s
Vector 272 Occ=0.000000D+00 E= 1.591213D+00
MO Center= 1.2D-01, -2.6D-02, -2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 4.688803 3 C px 21 4.631813 2 C px
81 3.958717 4 C pz 118 -3.403975 6 C px
52 2.902144 3 C pz 178 -2.772756 8 C pz
83 2.754784 4 C px 79 2.426758 4 C px
100 2.330217 5 H s 3 -2.315606 1 H s
Vector 273 Occ=0.000000D+00 E= 1.593364D+00
MO Center= 1.5D-01, 4.6D-02, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 9.193804 8 C pz 118 9.035373 6 C px
21 -8.074033 2 C px 81 -7.880039 4 C pz
147 7.620210 7 C px 50 -6.302997 3 C px
263 -4.996458 13 N s 350 4.959966 16 N s
149 4.749171 7 C pz 78 4.220253 4 C s
Vector 274 Occ=0.000000D+00 E= 1.611603D+00
MO Center= 6.4D-01, 1.1D-01, -1.0D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.941873 9 C s 149 8.815139 7 C pz
117 -7.140071 6 C s 175 -7.137607 8 C s
146 6.897738 7 C s 176 5.523853 8 C px
147 -5.467356 7 C px 118 -5.167897 6 C px
263 -5.051819 13 N s 350 -5.066552 16 N s
Vector 275 Occ=0.000000D+00 E= 1.616133D+00
MO Center= 2.9D-01, -6.8D-02, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.931542 3 C px 81 11.701399 4 C pz
21 9.948151 2 C px 178 -9.242097 8 C pz
147 -7.692986 7 C px 118 -7.479713 6 C px
52 7.393197 3 C pz 23 -6.320994 2 C pz
120 5.619937 6 C pz 149 -4.780863 7 C pz
Vector 276 Occ=0.000000D+00 E= 1.631007D+00
MO Center= 8.8D-01, -1.5D-01, -1.4D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.952379 9 C s 204 13.377117 9 C s
150 -9.611852 7 C s 146 -9.178104 7 C s
53 -7.816647 3 C s 226 -5.308130 10 H s
182 4.713004 8 C pz 267 4.312283 13 N s
354 4.314849 16 N s 124 4.121992 6 C pz
Vector 277 Occ=0.000000D+00 E= 1.641854D+00
MO Center= -1.0D-02, -5.7D-02, 1.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.389796 6 C pz 176 5.021019 8 C px
175 4.581964 8 C s 117 -4.521410 6 C s
263 -4.265450 13 N s 350 4.261185 16 N s
78 -3.670755 4 C s 20 3.635634 2 C s
264 3.094831 13 N px 147 -3.020022 7 C px
Vector 278 Occ=0.000000D+00 E= 1.652484D+00
MO Center= -2.8D-01, -8.3D-02, 4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.222892 6 C s 175 13.229844 8 C s
146 -10.050055 7 C s 20 -8.321885 2 C s
78 -8.275702 4 C s 149 -6.201432 7 C pz
204 -5.663642 9 C s 49 5.554406 3 C s
176 -5.053056 8 C px 437 -4.906721 19 N s
Vector 279 Occ=0.000000D+00 E= 1.669271D+00
MO Center= -4.2D-01, 1.5D-01, 6.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 19.415646 7 C s 149 10.373917 7 C pz
117 -9.518796 6 C s 175 -9.513828 8 C s
176 9.311069 8 C px 120 -7.355148 6 C pz
147 -6.402616 7 C px 118 -6.222073 6 C px
208 -5.876515 9 C s 263 -5.623242 13 N s
Vector 280 Occ=0.000000D+00 E= 1.691412D+00
MO Center= 1.9D-02, -2.9D-02, -2.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.450490 7 C s 175 -7.475444 8 C s
117 -7.429445 6 C s 149 5.782844 7 C pz
200 5.518080 9 C s 49 -5.256807 3 C s
20 4.564452 2 C s 78 4.529938 4 C s
176 4.438790 8 C px 204 -4.328468 9 C s
Vector 281 Occ=0.000000D+00 E= 1.751490D+00
MO Center= -9.0D-02, 7.5D-02, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.738971 7 C s 117 -11.385258 6 C s
175 -11.240755 8 C s 49 -10.861814 3 C s
78 6.946684 4 C s 20 6.881640 2 C s
149 4.693188 7 C pz 437 3.912455 19 N s
208 3.517239 9 C s 176 3.248719 8 C px
Vector 282 Occ=0.000000D+00 E= 1.756649D+00
MO Center= 1.9D-01, 1.7D-02, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.612151 8 C px 263 -5.224767 13 N s
350 5.239864 16 N s 120 5.005540 6 C pz
20 4.606020 2 C s 78 -4.601904 4 C s
267 -2.714063 13 N s 354 2.712236 16 N s
117 2.662532 6 C s 175 -2.638484 8 C s
Vector 283 Occ=0.000000D+00 E= 1.758842D+00
MO Center= 5.8D-01, 2.3D-02, -9.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 7.892576 8 C pz 147 7.222873 7 C px
118 6.870390 6 C px 50 -5.785130 3 C px
81 -5.780461 4 C pz 21 -5.243172 2 C px
149 4.545254 7 C pz 120 -3.709564 6 C pz
52 -3.605363 3 C pz 266 -3.279624 13 N pz
Vector 284 Occ=0.000000D+00 E= 1.772071D+00
MO Center= 7.1D-01, -1.4D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.607024 3 C s 146 -6.954555 7 C s
20 -6.855621 2 C s 78 -6.842348 4 C s
208 -6.445689 9 C s 175 4.916324 8 C s
117 4.879322 6 C s 176 -4.428973 8 C px
120 4.354893 6 C pz 149 -3.516743 7 C pz
Vector 285 Occ=0.000000D+00 E= 1.774272D+00
MO Center= 4.2D-01, -3.3D-03, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.435091 8 C pz 147 10.279320 7 C px
50 -9.707796 3 C px 81 -9.432696 4 C pz
118 9.212186 6 C px 21 -8.884667 2 C px
149 6.388573 7 C pz 52 -6.040433 3 C pz
120 -4.909841 6 C pz 175 -3.999006 8 C s
Vector 286 Occ=0.000000D+00 E= 1.798930D+00
MO Center= -5.5D-01, 5.0D-02, 9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.135762 7 C s 176 7.963917 8 C px
117 -7.637026 6 C s 175 -7.629689 8 C s
437 7.191415 19 N s 149 6.970730 7 C pz
52 -6.557340 3 C pz 120 -6.404684 6 C pz
440 -5.933345 19 N pz 208 -5.043583 9 C s
Vector 287 Occ=0.000000D+00 E= 1.816397D+00
MO Center= 3.2D-01, 3.4D-02, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 7.977828 7 C s 208 7.952105 9 C s
204 6.221312 9 C s 149 5.069359 7 C pz
118 -4.570986 6 C px 176 3.934344 8 C px
150 -3.516506 7 C s 117 -3.361297 6 C s
175 -3.368650 8 C s 178 3.247472 8 C pz
Vector 288 Occ=0.000000D+00 E= 1.836763D+00
MO Center= -3.3D-01, -3.2D-02, 5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 -6.267834 13 N s 350 6.228860 16 N s
20 5.958368 2 C s 78 -5.958669 4 C s
176 5.362883 8 C px 50 -5.229907 3 C px
120 4.940615 6 C pz 264 4.666687 13 N px
267 4.455667 13 N s 354 -4.424056 16 N s
Vector 289 Occ=0.000000D+00 E= 1.853982D+00
MO Center= -8.1D-01, 5.1D-02, 1.3D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -9.922455 3 C px 20 9.468037 2 C s
78 -9.487450 4 C s 438 7.168162 19 N px
52 -6.143428 3 C pz 263 5.999493 13 N s
350 -5.927260 16 N s 466 -5.303248 20 O s
495 5.288037 21 O s 21 -4.610411 2 C px
Vector 290 Occ=0.000000D+00 E= 1.863768D+00
MO Center= -4.7D-01, -1.5D-02, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 9.388360 19 N s 350 6.788759 16 N s
263 6.491408 13 N s 175 4.938921 8 C s
117 4.850335 6 C s 354 -4.730393 16 N s
146 -4.645700 7 C s 267 -4.569703 13 N s
204 4.411793 9 C s 441 -2.888277 19 N s
Vector 291 Occ=0.000000D+00 E= 1.875265D+00
MO Center= 3.8D-01, -2.7D-02, -5.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 9.496533 13 N s 350 -9.280924 16 N s
267 -3.640264 13 N s 354 3.505291 16 N s
81 3.110601 4 C pz 50 2.682163 3 C px
21 2.656494 2 C px 259 -2.340812 13 N s
117 2.287643 6 C s 346 2.298056 16 N s
Vector 292 Occ=0.000000D+00 E= 1.904467D+00
MO Center= -4.0D-01, 4.9D-02, 6.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 19.651737 19 N s 146 13.419499 7 C s
350 -9.994489 16 N s 263 -9.936894 13 N s
208 -9.382813 9 C s 52 -7.867186 3 C pz
118 -6.777388 6 C px 176 5.290244 8 C px
440 -5.255596 19 N pz 441 -5.122847 19 N s
Vector 293 Occ=0.000000D+00 E= 1.931888D+00
MO Center= -4.2D-01, -9.3D-03, 6.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.645336 2 C s 78 -8.652201 4 C s
120 5.328760 6 C pz 50 -4.765130 3 C px
176 4.044182 8 C px 178 -3.801580 8 C pz
263 -3.528322 13 N s 350 3.535130 16 N s
52 -2.944036 3 C pz 94 2.832188 4 C dxz
Vector 294 Occ=0.000000D+00 E= 1.983565D+00
MO Center= -3.1D-01, -5.4D-02, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.613623 2 C s 78 10.609626 4 C s
117 -10.301431 6 C s 175 -10.310147 8 C s
49 -9.866627 3 C s 146 8.361172 7 C s
208 -6.281133 9 C s 437 6.240830 19 N s
149 6.145680 7 C pz 79 5.321111 4 C px
Vector 295 Occ=0.000000D+00 E= 2.007768D+00
MO Center= -1.0D-02, -2.6D-02, -2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.824743 2 C s 78 -6.768754 4 C s
50 -4.293629 3 C px 178 -3.866933 8 C pz
118 -3.786782 6 C px 350 -3.234672 16 N s
34 3.099655 2 C dxx 263 3.045918 13 N s
94 -3.009767 4 C dxz 131 2.869331 6 C dxx
Vector 296 Occ=0.000000D+00 E= 2.013093D+00
MO Center= -1.2D-01, -3.9D-03, 2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.325130 19 N s 263 -5.071811 13 N s
204 -4.992467 9 C s 350 -4.964816 16 N s
200 4.462591 9 C s 208 -4.038098 9 C s
120 -3.472508 6 C pz 160 -3.361185 7 C dxx
165 -3.232930 7 C dzz 153 -3.088058 7 C pz
Vector 297 Occ=0.000000D+00 E= 2.053726D+00
MO Center= -1.6D-01, 1.5D-02, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.910398 7 C s 208 -7.026093 9 C s
118 -5.658198 6 C px 178 5.117472 8 C pz
65 -4.089367 3 C dxz 20 -3.916068 2 C s
78 -3.914760 4 C s 52 -3.723979 3 C pz
437 3.552748 19 N s 36 -3.485050 2 C dxz
Vector 298 Occ=0.000000D+00 E= 2.060149D+00
MO Center= -1.5D+00, 3.6D-02, 2.4D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.618576 7 C s 208 -2.157009 9 C s
437 2.079628 19 N s 178 2.039135 8 C pz
118 -1.737881 6 C px 149 1.742419 7 C pz
20 -1.718462 2 C s 65 -1.552560 3 C dxz
455 1.471540 19 N dyz 120 -1.399272 6 C pz
Vector 299 Occ=0.000000D+00 E= 2.061029D+00
MO Center= 3.8D-01, -5.0D-02, -6.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -9.369944 4 C s 20 9.282595 2 C s
120 6.269791 6 C pz 176 5.375551 8 C px
263 -4.878916 13 N s 350 4.737785 16 N s
50 -4.374883 3 C px 147 -4.282431 7 C px
178 -3.586745 8 C pz 52 -2.908465 3 C pz
Vector 300 Occ=0.000000D+00 E= 2.085325D+00
MO Center= 7.6D-01, -7.3D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.691552 8 C pz 118 3.525911 6 C px
147 2.506626 7 C px 133 2.292452 6 C dxz
81 -1.991463 4 C pz 160 -1.801927 7 C dxx
162 1.810090 7 C dxz 165 1.796852 7 C dzz
20 -1.703645 2 C s 191 -1.711136 8 C dxz
Vector 301 Occ=0.000000D+00 E= 2.089461D+00
MO Center= 3.0D-01, -2.9D-02, -6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.044293 7 C s 65 3.538520 3 C dxz
117 -3.294521 6 C s 175 -3.273626 8 C s
36 2.733393 2 C dxz 441 -2.361982 19 N s
49 2.027998 3 C s 92 2.013860 4 C dxx
99 -1.998990 5 H s 2 -1.951846 1 H s
Vector 302 Occ=0.000000D+00 E= 2.127624D+00
MO Center= 2.1D-01, 7.0D-02, -3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.767501 2 C s 78 10.762478 4 C s
49 -8.345164 3 C s 437 -6.128659 19 N s
117 -5.473592 6 C s 175 -5.489342 8 C s
52 5.330839 3 C pz 65 -5.249890 3 C dxz
178 -4.484080 8 C pz 23 -4.438536 2 C pz
Vector 303 Occ=0.000000D+00 E= 2.143657D+00
MO Center= 2.3D-01, -5.7D-02, -3.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.767059 13 N s 350 -7.770814 16 N s
2 -4.106653 1 H s 99 4.113115 5 H s
92 -3.869081 4 C dxx 117 -3.323074 6 C s
189 -3.323799 8 C dxx 175 3.287987 8 C s
39 3.150879 2 C dzz 151 3.094947 7 C px
Vector 304 Occ=0.000000D+00 E= 2.185116D+00
MO Center= -1.3D-01, -2.7D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -5.968584 3 C dxz 146 -5.960494 7 C s
2 5.756831 1 H s 99 5.757330 5 H s
92 -5.446605 4 C dxx 36 -5.298252 2 C dxz
441 4.891730 19 N s 49 -4.354164 3 C s
39 -4.190610 2 C dzz 68 4.088306 3 C dzz
Vector 305 Occ=0.000000D+00 E= 2.237727D+00
MO Center= -1.0D+00, 8.5D-03, 1.6D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.051743 13 N s 354 -2.058661 16 N s
263 1.996826 13 N s 452 -1.965940 19 N dxy
350 -1.877758 16 N s 133 -1.723410 6 C dxz
189 1.702225 8 C dxx 296 -1.669790 14 O s
383 1.653647 17 O s 369 1.615353 16 N dzz
Vector 306 Occ=0.000000D+00 E= 2.250866D+00
MO Center= 5.4D-01, -3.9D-02, -9.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.513186 16 N s 263 6.463470 13 N s
204 -4.352628 9 C s 153 3.999917 7 C pz
208 3.547916 9 C s 367 -2.880471 16 N dyy
280 -2.818650 13 N dyy 346 -2.733362 16 N s
259 -2.702600 13 N s 277 -2.709542 13 N dxx
Vector 307 Occ=0.000000D+00 E= 2.273175D+00
MO Center= 1.3D-01, 1.8D-02, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.904099 2 C s 78 -4.905751 4 C s
117 3.441183 6 C s 175 -3.417161 8 C s
133 -2.854786 6 C dxz 120 2.682763 6 C pz
189 2.457517 8 C dxx 2 2.244676 1 H s
92 2.247034 4 C dxx 99 -2.217752 5 H s
Vector 308 Occ=0.000000D+00 E= 2.289711D+00
MO Center= 3.3D-01, 7.4D-02, -5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -3.799929 13 N s 354 3.803912 16 N s
136 3.542990 6 C dzz 92 -3.152265 4 C dxx
189 -3.167410 8 C dxx 2 -3.125930 1 H s
99 3.124724 5 H s 39 2.922757 2 C dzz
364 -2.351514 16 N dxx 191 2.213577 8 C dxz
Vector 309 Occ=0.000000D+00 E= 2.323697D+00
MO Center= -6.5D-01, -5.5D-02, 1.1D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.616103 9 C s 437 -7.242189 19 N s
146 -5.255293 7 C s 53 -4.415006 3 C s
150 -4.329277 7 C s 441 -4.170182 19 N s
153 3.553619 7 C pz 456 3.241675 19 N dzz
451 3.140734 19 N dxx 52 2.799445 3 C pz
Vector 310 Occ=0.000000D+00 E= 2.325813D+00
MO Center= 3.4D-01, -9.2D-02, -5.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.743406 8 C px 117 2.405716 6 C s
175 -2.416164 8 C s 354 2.382159 16 N s
267 -2.359488 13 N s 191 -2.226559 8 C dxz
124 2.211359 6 C pz 263 -2.210746 13 N s
350 2.198580 16 N s 122 1.843256 6 C px
Vector 311 Occ=0.000000D+00 E= 2.422683D+00
MO Center= 2.1D-01, -2.4D-02, -3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.354319 7 C s 149 -6.336447 7 C pz
49 6.060686 3 C s 117 5.911171 6 C s
175 5.904333 8 C s 263 5.390194 13 N s
350 5.399836 16 N s 65 5.234808 3 C dxz
20 -4.900541 2 C s 36 4.897927 2 C dxz
Vector 312 Occ=0.000000D+00 E= 2.468885D+00
MO Center= 4.0D-01, 2.5D-01, -6.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.107012 7 C dxz 133 4.646456 6 C dxz
292 4.564593 14 O s 379 4.556024 17 O s
208 3.801839 9 C s 191 2.810889 8 C dxz
267 2.782826 13 N s 354 2.774723 16 N s
146 -2.649925 7 C s 437 -2.633080 19 N s
Vector 313 Occ=0.000000D+00 E= 2.485456D+00
MO Center= 7.8D-01, -1.9D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.132884 13 N s 354 -5.128569 16 N s
321 4.979746 15 O s 408 -4.933706 18 O s
117 3.969749 6 C s 175 -3.981284 8 C s
292 3.808583 14 O s 379 -3.822775 17 O s
263 -3.598102 13 N s 350 3.593516 16 N s
Vector 314 Occ=0.000000D+00 E= 2.495945D+00
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.960253 19 N s 208 8.029980 9 C s
466 -6.967307 20 O s 495 -6.985748 21 O s
153 5.342770 7 C pz 441 -5.004011 19 N s
53 -4.310626 3 C s 496 -3.794097 21 O px
150 -3.669060 7 C s 151 -3.318922 7 C px
Vector 315 Occ=0.000000D+00 E= 2.519634D+00
MO Center= 5.7D-01, -3.4D-01, -9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.291659 15 O s 408 5.290631 18 O s
133 -4.689349 6 C dxz 162 -4.617002 7 C dxz
208 -4.495579 9 C s 36 3.941557 2 C dxz
194 3.893387 8 C dzz 353 3.785499 16 N pz
176 -3.511984 8 C px 264 -3.509086 13 N px
Vector 316 Occ=0.000000D+00 E= 2.524742D+00
MO Center= 4.9D-01, 2.6D-02, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.277849 7 C dxz 292 -4.181217 14 O s
379 -4.099073 17 O s 133 3.808078 6 C dxz
321 3.518884 15 O s 408 3.455708 18 O s
266 2.774069 13 N pz 208 2.737656 9 C s
194 -2.647537 8 C dzz 352 2.577237 16 N py
Vector 317 Occ=0.000000D+00 E= 2.532735D+00
MO Center= 4.9D-01, 9.0D-02, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 -5.682796 17 O s 292 5.629815 14 O s
408 4.726728 18 O s 321 -4.662228 15 O s
266 -3.817118 13 N pz 352 3.507588 16 N py
265 -3.302408 13 N py 351 -3.225508 16 N px
412 2.924447 18 O s 325 -2.899907 15 O s
Vector 318 Occ=0.000000D+00 E= 2.555776D+00
MO Center= -1.7D+00, 3.4D-02, 2.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 -8.738056 20 O s 495 8.715431 21 O s
438 8.340751 19 N px 50 -6.963707 3 C px
20 5.518355 2 C s 78 -5.529962 4 C s
440 5.164537 19 N pz 496 4.498018 21 O px
52 -4.310392 3 C pz 469 4.035514 20 O pz
Vector 319 Occ=0.000000D+00 E= 2.611294D+00
MO Center= -1.8D-01, 2.2D-02, 2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.630439 9 C s 153 3.139436 7 C pz
321 2.553361 15 O s 408 2.555522 18 O s
53 -2.389205 3 C s 150 -2.342741 7 C s
78 2.038440 4 C s 20 2.027451 2 C s
151 -2.013596 7 C px 49 -1.799578 3 C s
Vector 320 Occ=0.000000D+00 E= 2.630437D+00
MO Center= 6.9D-01, -7.7D-02, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.505703 13 N s 354 4.391090 16 N s
146 -3.173944 7 C s 292 2.542254 14 O s
379 2.506270 17 O s 437 -2.081947 19 N s
194 -2.027326 8 C dzz 325 -1.998197 15 O s
412 -1.957576 18 O s 208 -1.856178 9 C s
Vector 321 Occ=0.000000D+00 E= 2.635814D+00
MO Center= 5.5D-01, -1.9D-02, -9.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.751309 16 N s 267 5.653633 13 N s
147 4.061622 7 C px 178 2.987522 8 C pz
120 -2.823740 6 C pz 149 2.520848 7 C pz
20 -2.250168 2 C s 78 2.217553 4 C s
412 2.202608 18 O s 325 -2.160421 15 O s
Vector 322 Occ=0.000000D+00 E= 2.673914D+00
MO Center= -8.3D-01, 6.6D-02, 1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.349597 2 C dxz 438 -3.551707 19 N px
466 3.216033 20 O s 495 -3.223924 21 O s
65 3.103570 3 C dxz 68 3.101676 3 C dzz
63 -3.081418 3 C dxx 50 3.016869 3 C px
92 -3.007767 4 C dxx 16 2.659683 2 C s
Vector 323 Occ=0.000000D+00 E= 2.719404D+00
MO Center= -1.6D+00, 4.9D-02, 2.5D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.188820 19 N s 146 5.038303 7 C s
49 -4.253887 3 C s 437 4.129939 19 N s
149 3.784547 7 C pz 65 -3.712723 3 C dxz
453 3.651542 19 N dxz 118 -3.473140 6 C px
176 3.342287 8 C px 470 -3.351260 20 O s
Vector 324 Occ=0.000000D+00 E= 2.814137D+00
MO Center= 1.2D+00, -9.3D-02, -1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.927964 2 C s 78 8.933303 4 C s
117 -5.851626 6 C s 175 -5.832623 8 C s
23 -4.586800 2 C pz 52 4.373316 3 C pz
49 -4.257826 3 C s 437 -4.145985 19 N s
79 4.009043 4 C px 120 -3.655168 6 C pz
Vector 325 Occ=0.000000D+00 E= 2.828335D+00
MO Center= -4.6D-01, 2.6D-02, 7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.694752 13 N s 354 -1.689764 16 N s
412 1.251331 18 O s 325 -1.239872 15 O s
18 -1.223467 2 C py 76 1.225653 4 C py
263 1.157931 13 N s 350 -1.155316 16 N s
180 -1.049277 8 C px 81 1.027031 4 C pz
Vector 326 Occ=0.000000D+00 E= 2.851808D+00
MO Center= -2.2D-01, -6.4D-03, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.536683 7 C s 78 -2.420077 4 C s
20 -2.328748 2 C s 118 -2.219803 6 C px
379 -1.917978 17 O s 178 1.771158 8 C pz
52 -1.553484 3 C pz 267 1.550475 13 N s
408 1.542839 18 O s 204 1.531117 9 C s
Vector 327 Occ=0.000000D+00 E= 2.852614D+00
MO Center= 1.1D+00, 1.5D-01, -1.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -3.286880 12 H s 235 3.190357 11 H s
205 2.996579 9 C px 147 -2.030738 7 C px
292 1.985044 14 O s 207 1.830214 9 C pz
263 1.692572 13 N s 178 -1.588298 8 C pz
379 -1.576654 17 O s 149 -1.524168 7 C pz
Vector 328 Occ=0.000000D+00 E= 2.905291D+00
MO Center= 2.8D-01, -1.1D-02, -4.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.055878 13 N s 354 3.051451 16 N s
325 -2.741000 15 O s 412 -2.738436 18 O s
20 -2.347665 2 C s 78 -2.347813 4 C s
204 2.312533 9 C s 49 2.073746 3 C s
144 1.334296 7 C py 208 -1.316175 9 C s
Vector 329 Occ=0.000000D+00 E= 2.946624D+00
MO Center= 4.0D-01, 5.2D-02, -6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.307914 13 N s 354 -2.297480 16 N s
325 -1.647515 15 O s 412 1.638611 18 O s
20 -1.567560 2 C s 78 1.550492 4 C s
178 1.421131 8 C pz 147 1.288768 7 C px
50 1.262824 3 C px 235 1.198848 11 H s
Vector 330 Occ=0.000000D+00 E= 2.997312D+00
MO Center= -4.3D-01, 4.1D-02, 7.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.775277 2 C s 78 -6.786344 4 C s
79 -5.248260 4 C px 176 4.353383 8 C px
2 4.276906 1 H s 99 -4.279497 5 H s
23 -4.122661 2 C pz 117 3.896364 6 C s
175 -3.885159 8 C s 470 -3.885893 20 O s
Vector 331 Occ=0.000000D+00 E= 3.042519D+00
MO Center= -5.1D-02, -1.4D-03, 8.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 2.053341 19 N px 470 -1.784807 20 O s
499 1.788336 21 O s 191 -1.601295 8 C dxz
178 1.568081 8 C pz 292 -1.567483 14 O s
379 1.568914 17 O s 120 -1.490655 6 C pz
20 -1.404121 2 C s 78 1.411082 4 C s
Vector 332 Occ=0.000000D+00 E= 3.076484D+00
MO Center= 8.3D-01, 1.7D-02, -1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.569648 9 C s 20 -5.978238 2 C s
78 -5.978483 4 C s 267 -5.238423 13 N s
354 -5.203787 16 N s 150 -4.944723 7 C s
53 -4.903238 3 C s 117 4.346615 6 C s
175 4.353202 8 C s 325 3.859062 15 O s
Vector 333 Occ=0.000000D+00 E= 3.093643D+00
MO Center= 2.8D-01, -9.8D-03, -4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.506616 13 N s 354 -5.523061 16 N s
325 -3.852735 15 O s 412 3.851182 18 O s
321 2.700053 15 O s 408 -2.677862 18 O s
296 -2.550654 14 O s 383 2.548012 17 O s
180 -2.401487 8 C px 124 -1.915802 6 C pz
Vector 334 Occ=0.000000D+00 E= 3.094365D+00
MO Center= -8.9D-02, 1.6D-02, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.203643 6 C s 175 1.191147 8 C s
78 -1.084479 4 C s 144 1.027145 7 C py
20 -1.007163 2 C s 152 0.995039 7 C py
55 -0.971239 3 C py 93 0.912221 4 C dxy
47 -0.878241 3 C py 181 -0.831009 8 C py
Vector 335 Occ=0.000000D+00 E= 3.151776D+00
MO Center= 3.4D-01, -5.8D-02, -5.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 6.496901 9 C s 441 -4.288065 19 N s
149 3.197141 7 C pz 466 -2.616828 20 O s
495 -2.623155 21 O s 470 2.559913 20 O s
20 -2.522438 2 C s 499 2.520625 21 O s
78 -2.467491 4 C s 325 -2.462559 15 O s
Vector 336 Occ=0.000000D+00 E= 3.154126D+00
MO Center= 6.4D-01, -8.0D-02, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -5.732209 18 O s 325 5.687917 15 O s
117 4.697841 6 C s 175 -4.651148 8 C s
408 4.594371 18 O s 321 -4.560320 15 O s
147 3.421232 7 C px 178 3.053416 8 C pz
296 -3.058961 14 O s 383 3.055259 17 O s
Vector 337 Occ=0.000000D+00 E= 3.159738D+00
MO Center= 3.5D-01, -8.6D-02, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.263091 19 N s 208 5.904784 9 C s
470 -3.920847 20 O s 499 -3.916109 21 O s
153 3.747126 7 C pz 146 3.172644 7 C s
150 -3.084732 7 C s 53 -2.842206 3 C s
466 2.785053 20 O s 495 2.785801 21 O s
Vector 338 Occ=0.000000D+00 E= 3.173423D+00
MO Center= -1.4D-01, -1.1D-02, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 4.396141 19 N s 146 -3.558313 7 C s
117 3.211488 6 C s 175 3.206350 8 C s
149 -2.993465 7 C pz 499 -2.645096 21 O s
470 -2.616522 20 O s 204 -2.188100 9 C s
176 -1.935013 8 C px 147 1.890684 7 C px
Vector 339 Occ=0.000000D+00 E= 3.194944D+00
MO Center= 3.8D-01, 5.5D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.750761 14 O s 383 9.720794 17 O s
292 -7.943208 14 O s 379 -7.920028 17 O s
267 -4.814679 13 N s 354 -4.797552 16 N s
325 -4.233624 15 O s 412 -4.222213 18 O s
270 -3.575482 13 N pz 356 -3.410287 16 N py
Vector 340 Occ=0.000000D+00 E= 3.207309D+00
MO Center= -1.5D-02, 5.1D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.252472 14 O s 383 -9.237671 17 O s
292 -7.892822 14 O s 379 7.913411 17 O s
267 -4.894391 13 N s 354 4.838546 16 N s
470 -4.228971 20 O s 270 -4.198830 13 N pz
499 4.114565 21 O s 355 -3.970152 16 N px
Vector 341 Occ=0.000000D+00 E= 3.209349D+00
MO Center= 5.2D-01, -2.6D-02, -8.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.189509 9 C s 149 4.093446 7 C pz
441 3.754679 19 N s 146 3.649662 7 C s
225 -3.357760 10 H s 147 -2.525403 7 C px
499 -2.296190 21 O s 470 -2.157710 20 O s
153 2.009204 7 C pz 176 2.005484 8 C px
Vector 342 Occ=0.000000D+00 E= 3.238679D+00
MO Center= 7.2D-01, -3.6D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.573159 15 O s 412 6.550713 18 O s
321 -5.838852 15 O s 408 -5.814227 18 O s
267 -5.060545 13 N s 354 -5.038395 16 N s
204 3.567963 9 C s 146 3.509802 7 C s
149 2.907588 7 C pz 208 -2.780316 9 C s
Vector 343 Occ=0.000000D+00 E= 3.246849D+00
MO Center= -1.6D+00, 5.3D-02, 2.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 14.113199 20 O s 499 -14.160838 21 O s
442 -10.120510 19 N px 495 9.683796 21 O s
466 -9.631178 20 O s 444 -6.264224 19 N pz
25 -4.197692 2 C px 85 -3.862795 4 C pz
20 3.176122 2 C s 78 -3.160996 4 C s
Vector 344 Occ=0.000000D+00 E= 3.262368D+00
MO Center= 1.7D-01, -9.6D-02, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.429855 15 O s 412 -5.320334 18 O s
296 -4.531317 14 O s 383 4.479633 17 O s
175 3.991267 8 C s 117 -3.967218 6 C s
321 -3.727453 15 O s 408 3.628738 18 O s
292 2.720316 14 O s 270 2.700733 13 N pz
Vector 345 Occ=0.000000D+00 E= 3.264994D+00
MO Center= -2.8D-01, 2.7D-02, 4.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 4.439709 19 N s 49 3.375039 3 C s
466 3.328353 20 O s 495 3.333079 21 O s
470 -2.788411 20 O s 499 -2.754068 21 O s
412 2.695231 18 O s 408 -2.521912 18 O s
208 2.481155 9 C s 325 2.459072 15 O s
Vector 346 Occ=0.000000D+00 E= 3.275947D+00
MO Center= -6.1D-01, 4.1D-02, 9.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.596619 9 C s 441 3.005588 19 N s
49 -2.893186 3 C s 153 2.750051 7 C pz
78 2.444316 4 C s 150 -2.451702 7 C s
20 2.402564 2 C s 85 2.305977 4 C pz
470 -2.156202 20 O s 56 -2.117197 3 C pz
Vector 347 Occ=0.000000D+00 E= 3.276876D+00
MO Center= 1.4D-01, -6.8D-02, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 -2.691462 18 O s 321 2.637613 15 O s
412 2.573874 18 O s 325 -2.515502 15 O s
499 1.914716 21 O s 470 -1.880586 20 O s
442 1.529240 19 N px 180 -1.333424 8 C px
357 1.205806 16 N pz 25 1.183713 2 C px
Vector 348 Occ=0.000000D+00 E= 3.291624D+00
MO Center= 9.0D-01, -2.4D-02, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.606757 15 O s 412 -6.605397 18 O s
267 -5.622108 13 N s 354 5.616984 16 N s
321 -5.492163 15 O s 408 5.492450 18 O s
117 -4.250910 6 C s 147 -4.223232 7 C px
175 4.237926 8 C s 180 3.225039 8 C px
Vector 349 Occ=0.000000D+00 E= 3.301274D+00
MO Center= -4.7D-01, 3.2D-02, 7.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.230917 19 N s 20 -7.597355 2 C s
78 -7.604575 4 C s 208 6.671863 9 C s
204 5.684733 9 C s 470 -5.034219 20 O s
499 -5.021676 21 O s 466 4.451716 20 O s
495 4.450207 21 O s 56 -4.032409 3 C pz
Vector 350 Occ=0.000000D+00 E= 3.334636D+00
MO Center= 3.7D-01, 7.9D-03, -6.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.280516 6 C s 175 -5.234028 8 C s
20 -3.735146 2 C s 78 3.680016 4 C s
147 2.743256 7 C px 383 2.557474 17 O s
296 -2.540756 14 O s 267 2.319095 13 N s
354 -2.299668 16 N s 180 -2.121183 8 C px
Vector 351 Occ=0.000000D+00 E= 3.362664D+00
MO Center= 1.1D+00, -2.6D-01, -1.8D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -5.374029 8 C s 117 -5.333496 6 C s
321 -5.344992 15 O s 408 -5.348357 18 O s
78 5.083366 4 C s 20 5.039455 2 C s
49 -4.908264 3 C s 225 -4.674981 10 H s
325 4.341464 15 O s 412 4.352025 18 O s
Vector 352 Occ=0.000000D+00 E= 3.373060D+00
MO Center= 3.2D-01, 2.6D-02, -5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.324449 2 C s 78 6.320878 4 C s
49 -5.246711 3 C s 117 -5.269418 6 C s
175 -5.246492 8 C s 441 -4.958624 19 N s
146 4.601438 7 C s 79 3.177191 4 C px
56 2.791800 3 C pz 23 -2.618683 2 C pz
Vector 353 Occ=0.000000D+00 E= 3.398160D+00
MO Center= 6.1D-02, -2.1D-02, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -8.185718 7 C s 49 8.114537 3 C s
204 5.421761 9 C s 208 4.824534 9 C s
20 -3.880539 2 C s 78 -3.838412 4 C s
441 -2.730195 19 N s 53 -2.596093 3 C s
79 -2.293712 4 C px 117 2.087619 6 C s
Vector 354 Occ=0.000000D+00 E= 3.421109D+00
MO Center= -1.4D-02, 1.6D-02, -3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 4.088646 3 C px 81 3.594392 4 C pz
21 3.121610 2 C px 52 2.867850 3 C pz
78 2.759199 4 C s 118 -2.531213 6 C px
178 -2.123733 8 C pz 438 -1.633915 19 N px
20 -1.623166 2 C s 175 -1.448621 8 C s
Vector 355 Occ=0.000000D+00 E= 3.421787D+00
MO Center= 3.2D-02, 2.4D-02, 4.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.206766 3 C s 146 -12.044109 7 C s
20 -7.169138 2 C s 204 7.052280 9 C s
78 -6.840384 4 C s 208 6.634417 9 C s
79 -4.043956 4 C px 21 3.628481 2 C px
354 3.322812 16 N s 267 3.278689 13 N s
Vector 356 Occ=0.000000D+00 E= 3.457191D+00
MO Center= -4.4D-01, 3.6D-02, 7.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.970454 2 C s 78 -5.973208 4 C s
117 3.557843 6 C s 175 -3.544468 8 C s
470 3.090502 20 O s 499 -3.094952 21 O s
25 -2.687150 2 C px 79 -2.689271 4 C px
180 2.691119 8 C px 466 -2.649366 20 O s
Vector 357 Occ=0.000000D+00 E= 3.462323D+00
MO Center= 1.0D-01, 3.2D-02, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.858830 3 C px 81 3.169695 4 C pz
21 2.896383 2 C px 178 -2.512494 8 C pz
52 2.375491 3 C pz 118 -2.229524 6 C px
117 2.150360 6 C s 20 -2.131679 2 C s
175 -2.123999 8 C s 78 2.101354 4 C s
Vector 358 Occ=0.000000D+00 E= 3.487038D+00
MO Center= -9.1D-02, 5.7D-02, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.343956 3 C px 23 -4.142583 2 C pz
20 -3.968348 2 C s 78 3.896499 4 C s
117 3.424945 6 C s 175 -3.385885 8 C s
438 -3.332291 19 N px 52 3.269334 3 C pz
79 -3.208377 4 C px 81 2.931438 4 C pz
Vector 359 Occ=0.000000D+00 E= 3.500444D+00
MO Center= 4.5D-01, -7.3D-03, -7.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.348401 7 C s 204 -5.252210 9 C s
49 -3.352430 3 C s 149 -3.042699 7 C pz
52 2.806443 3 C pz 437 -2.524828 19 N s
78 2.237515 4 C s 20 2.166483 2 C s
147 1.929171 7 C px 79 1.911530 4 C px
Vector 360 Occ=0.000000D+00 E= 3.512073D+00
MO Center= 5.1D-02, 3.6D-02, -7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -13.268680 3 C s 20 12.268493 2 C s
78 12.257675 4 C s 117 -11.434145 6 C s
175 -11.477099 8 C s 146 9.450531 7 C s
52 6.903641 3 C pz 79 6.930525 4 C px
208 6.459394 9 C s 23 -5.968056 2 C pz
Vector 361 Occ=0.000000D+00 E= 3.554758D+00
MO Center= 1.4D-01, 3.8D-02, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -3.089120 8 C s 117 3.047775 6 C s
20 2.549043 2 C s 78 -2.528172 4 C s
120 1.507173 6 C pz 23 -1.481869 2 C pz
39 1.313113 2 C dzz 94 1.253860 4 C dxz
176 1.173091 8 C px 99 1.121609 5 H s
Vector 362 Occ=0.000000D+00 E= 3.558855D+00
MO Center= 2.9D-01, -1.1D-02, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.246118 6 C s 175 6.202119 8 C s
208 -5.905380 9 C s 204 -5.435288 9 C s
149 -4.896487 7 C pz 146 -4.338418 7 C s
20 -3.915176 2 C s 78 -3.930122 4 C s
176 -3.215599 8 C px 437 3.226391 19 N s
Vector 363 Occ=0.000000D+00 E= 3.568164D+00
MO Center= 4.7D-02, -1.1D-02, -8.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.323062 9 C s 204 4.894615 9 C s
149 3.552789 7 C pz 175 -2.898364 8 C s
53 -2.878778 3 C s 78 2.867577 4 C s
117 -2.869919 6 C s 20 2.850826 2 C s
150 -2.839274 7 C s 153 2.822717 7 C pz
Vector 364 Occ=0.000000D+00 E= 3.576666D+00
MO Center= 4.7D-02, 4.4D-02, -7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.525003 14 O s 379 -1.526337 17 O s
267 1.242841 13 N s 354 -1.231104 16 N s
245 1.201557 12 H s 235 -1.189743 11 H s
205 -1.178051 9 C px 64 -1.155947 3 C dxy
201 -1.015354 9 C px 161 -0.973220 7 C dxy
Vector 365 Occ=0.000000D+00 E= 3.581444D+00
MO Center= 3.5D-01, 3.8D-02, -5.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.594051 7 C pz 204 6.913560 9 C s
117 -6.470097 6 C s 175 -6.483697 8 C s
20 5.940179 2 C s 78 5.949565 4 C s
176 5.088500 8 C px 147 -4.693879 7 C px
120 -4.474817 6 C pz 49 -4.426634 3 C s
Vector 366 Occ=0.000000D+00 E= 3.606659D+00
MO Center= -8.4D-02, 4.0D-02, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.678642 3 C s 20 -3.860313 2 C s
78 -3.857413 4 C s 117 2.570271 6 C s
175 2.544883 8 C s 149 -2.360864 7 C pz
204 -1.970401 9 C s 325 1.951514 15 O s
79 -1.941043 4 C px 412 1.942593 18 O s
Vector 367 Occ=0.000000D+00 E= 3.627579D+00
MO Center= 3.3D-01, -1.2D-02, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.656739 6 C s 175 -2.650764 8 C s
147 2.293144 7 C px 78 -1.997229 4 C s
20 1.986053 2 C s 292 1.846724 14 O s
379 -1.846833 17 O s 2 -1.430288 1 H s
99 1.429281 5 H s 149 1.407732 7 C pz
Vector 368 Occ=0.000000D+00 E= 3.632364D+00
MO Center= 3.7D-01, 6.0D-02, -5.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.343655 3 C s 204 -4.355736 9 C s
20 -4.264130 2 C s 78 -4.260219 4 C s
149 -2.961384 7 C pz 21 2.757725 2 C px
208 -2.758925 9 C s 52 -2.624132 3 C pz
225 2.595941 10 H s 206 2.337346 9 C py
Vector 369 Occ=0.000000D+00 E= 3.675583D+00
MO Center= 1.8D-01, 1.7D-02, -2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.292435 6 C s 175 7.310248 8 C s
208 -7.151369 9 C s 149 -6.456569 7 C pz
204 -6.022437 9 C s 20 -5.559339 2 C s
78 -5.552486 4 C s 146 -4.972832 7 C s
120 4.858438 6 C pz 176 -4.789161 8 C px
Vector 370 Occ=0.000000D+00 E= 3.699004D+00
MO Center= 6.5D-01, 5.0D-03, -1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.666131 9 C px 325 -2.396623 15 O s
412 2.391871 18 O s 235 2.132934 11 H s
245 -2.111150 12 H s 270 -2.018946 13 N pz
219 1.921534 9 C dxy 355 -1.721571 16 N px
207 1.649366 9 C pz 201 1.547002 9 C px
Vector 371 Occ=0.000000D+00 E= 3.701828D+00
MO Center= 4.2D-02, 3.3D-02, -7.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.274908 7 C s 117 -7.211775 6 C s
175 -7.229685 8 C s 20 5.045061 2 C s
78 5.064900 4 C s 208 -4.643770 9 C s
49 -2.945427 3 C s 149 2.909798 7 C pz
23 -2.843855 2 C pz 176 2.848307 8 C px
Vector 372 Occ=0.000000D+00 E= 3.728434D+00
MO Center= 6.9D-01, 2.2D-02, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.227634 13 N s 354 -3.231287 16 N s
235 2.292190 11 H s 245 -2.296371 12 H s
180 -2.139011 8 C px 20 -2.019970 2 C s
78 1.977535 4 C s 122 -1.932217 6 C px
131 -1.921127 6 C dxx 120 -1.785400 6 C pz
Vector 373 Occ=0.000000D+00 E= 3.783733D+00
MO Center= -1.1D+00, 3.9D-02, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.604871 7 C s 175 -4.359807 8 C s
117 -4.320754 6 C s 208 -3.484256 9 C s
20 3.407613 2 C s 78 3.298666 4 C s
49 -2.629256 3 C s 79 1.928069 4 C px
53 1.854259 3 C s 23 -1.774991 2 C pz
Vector 374 Occ=0.000000D+00 E= 3.797593D+00
MO Center= 3.2D-01, 3.5D-02, -5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.092160 4 C s 20 2.988422 2 C s
178 -2.498877 8 C pz 118 -2.235189 6 C px
97 -1.676889 4 C dzz 2 -1.631446 1 H s
99 1.601212 5 H s 147 -1.589967 7 C px
193 1.479263 8 C dyz 412 -1.450988 18 O s
Vector 375 Occ=0.000000D+00 E= 3.829350D+00
MO Center= 2.1D-01, 4.6D-02, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.700785 2 C s 78 -4.710155 4 C s
147 -4.374053 7 C px 178 -4.108835 8 C pz
118 -3.801378 6 C px 50 -2.726558 3 C px
149 -2.695560 7 C pz 34 2.461547 2 C dxx
97 -2.140288 4 C dzz 267 2.103265 13 N s
Vector 376 Occ=0.000000D+00 E= 3.832746D+00
MO Center= 5.8D-01, 2.3D-02, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.311886 7 C s 117 -5.663754 6 C s
175 -5.653198 8 C s 149 5.193499 7 C pz
118 -4.292717 6 C px 153 -3.707049 7 C pz
176 3.306653 8 C px 147 -3.186072 7 C px
178 3.143916 8 C pz 204 2.834972 9 C s
Vector 377 Occ=0.000000D+00 E= 3.845063D+00
MO Center= 2.2D-02, -1.8D-03, -2.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.397413 4 C dxz 63 2.285899 3 C dxx
65 -2.277792 3 C dxz 68 -2.282732 3 C dzz
442 -2.000849 19 N px 17 1.805687 2 C px
21 1.803099 2 C px 470 1.750020 20 O s
499 -1.752906 21 O s 81 1.574842 4 C pz
Vector 378 Occ=0.000000D+00 E= 3.892684D+00
MO Center= 5.6D-01, -2.2D-02, -9.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.570999 7 C s 49 -7.055043 3 C s
20 6.872900 2 C s 78 6.876446 4 C s
117 -6.671118 6 C s 175 -6.659551 8 C s
208 -4.312612 9 C s 79 3.447928 4 C px
23 -3.317482 2 C pz 52 2.580472 3 C pz
Vector 379 Occ=0.000000D+00 E= 3.929346D+00
MO Center= 1.3D+00, 1.3D-01, -2.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -4.593475 8 C s 117 4.557825 6 C s
147 3.786239 7 C px 118 3.297745 6 C px
178 2.779517 8 C pz 20 2.643579 2 C s
78 -2.610786 4 C s 149 2.356563 7 C pz
50 -1.945856 3 C px 176 1.836708 8 C px
Vector 380 Occ=0.000000D+00 E= 3.946098D+00
MO Center= 9.2D-02, 1.5D-02, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 18.239867 7 C s 117 -16.217209 6 C s
175 -16.214913 8 C s 49 -13.818102 3 C s
20 11.338155 2 C s 78 11.334855 4 C s
149 7.816164 7 C pz 208 7.107999 9 C s
176 5.472363 8 C px 147 -4.826539 7 C px
Vector 381 Occ=0.000000D+00 E= 3.967305D+00
MO Center= -1.1D+00, 4.7D-02, 7.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.388907 8 C s 20 -1.246792 2 C s
117 1.236483 6 C s 78 -1.115365 4 C s
103 0.932832 5 H py 106 -0.828798 5 H py
146 -0.789276 7 C s 6 0.701244 1 H py
93 -0.692608 4 C dxy 152 0.692241 7 C py
Vector 382 Occ=0.000000D+00 E= 3.969922D+00
MO Center= -1.7D-01, 2.8D-02, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.908206 1 H py 9 -0.830697 1 H py
38 0.740219 2 C dyz 93 0.697025 4 C dxy
103 -0.670543 5 H py 117 0.669864 6 C s
32 -0.644776 2 C dyz 78 -0.629211 4 C s
118 0.623438 6 C px 106 0.613786 5 H py
Vector 383 Occ=0.000000D+00 E= 4.010355D+00
MO Center= 1.1D+00, -3.1D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.991399 4 C s 20 9.925969 2 C s
117 -9.904520 6 C s 175 -9.904803 8 C s
49 -9.568687 3 C s 146 8.405601 7 C s
208 7.314203 9 C s 149 4.732215 7 C pz
176 4.684943 8 C px 120 -4.381798 6 C pz
Vector 384 Occ=0.000000D+00 E= 4.013392D+00
MO Center= 3.5D-01, 6.5D-02, -5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.218829 2 C s 78 -3.989479 4 C s
147 -3.611382 7 C px 178 -3.153505 8 C pz
191 2.689945 8 C dxz 118 -2.427957 6 C px
149 -2.197787 7 C pz 120 2.132803 6 C pz
94 2.111048 4 C dxz 131 -1.879650 6 C dxx
Vector 385 Occ=0.000000D+00 E= 4.025730D+00
MO Center= 1.9D-01, 3.9D-02, -3.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.027520 3 C s 78 -9.366993 4 C s
20 -9.312203 2 C s 117 4.644221 6 C s
175 4.648461 8 C s 65 -4.543730 3 C dxz
23 3.101446 2 C pz 79 -3.076680 4 C px
45 -2.841880 3 C s 36 -2.812891 2 C dxz
Vector 386 Occ=0.000000D+00 E= 4.058825D+00
MO Center= 4.5D-01, 1.0D-01, -7.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.436138 7 C s 117 -1.971897 6 C s
162 -1.915698 7 C dxz 175 -1.909820 8 C s
65 -1.794516 3 C dxz 21 -1.589790 2 C px
81 1.585085 4 C pz 208 1.582332 9 C s
142 -1.504112 7 C s 124 1.431341 6 C pz
Vector 387 Occ=0.000000D+00 E= 4.067611D+00
MO Center= 4.9D-01, 1.8D-01, -7.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.656381 2 C s 78 -7.650024 4 C s
175 -4.350851 8 C s 117 4.328620 6 C s
50 -3.721014 3 C px 16 -2.303656 2 C s
52 -2.296148 3 C pz 74 2.304801 4 C s
92 1.983553 4 C dxx 36 -1.899606 2 C dxz
Vector 388 Occ=0.000000D+00 E= 4.098134D+00
MO Center= 4.5D-01, 6.3D-02, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.718939 7 C s 117 6.523480 6 C s
175 6.521795 8 C s 20 -5.588217 2 C s
78 -5.569893 4 C s 149 -4.332596 7 C pz
176 -4.192112 8 C px 49 3.758388 3 C s
120 3.625887 6 C pz 162 3.124659 7 C dxz
Vector 389 Occ=0.000000D+00 E= 4.127657D+00
MO Center= 1.9D-01, 9.2D-02, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.026036 2 C s 78 -5.044975 4 C s
2 4.542658 1 H s 99 -4.544424 5 H s
92 4.379202 4 C dxx 36 -3.999690 2 C dxz
39 -3.163914 2 C dzz 16 -3.024404 2 C s
74 3.026696 4 C s 267 -2.264797 13 N s
Vector 390 Occ=0.000000D+00 E= 4.152724D+00
MO Center= 1.4D+00, 3.5D-01, -2.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.490405 3 C s 146 -3.427451 7 C s
117 3.052241 6 C s 175 3.034697 8 C s
20 -2.933712 2 C s 78 -2.929917 4 C s
208 -2.851259 9 C s 16 2.007076 2 C s
74 2.003241 4 C s 45 -1.957068 3 C s
Vector 391 Occ=0.000000D+00 E= 4.168693D+00
MO Center= 1.0D-02, 5.6D-02, -1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -5.297456 2 C s 78 -5.295070 4 C s
16 5.216476 2 C s 74 5.213620 4 C s
92 4.921485 4 C dxx 39 4.717994 2 C dzz
49 4.691435 3 C s 2 -4.025640 1 H s
99 -4.022388 5 H s 68 -3.632909 3 C dzz
Vector 392 Occ=0.000000D+00 E= 4.192148D+00
MO Center= 5.0D-01, 1.3D-02, -8.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.060526 6 C s 175 -4.073522 8 C s
118 3.196350 6 C px 178 3.131649 8 C pz
36 3.082036 2 C dxz 133 2.641641 6 C dxz
147 2.557098 7 C px 2 -2.225326 1 H s
99 2.229369 5 H s 92 -1.904826 4 C dxx
Vector 393 Occ=0.000000D+00 E= 4.223436D+00
MO Center= 1.1D+00, -3.2D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.962168 6 C s 175 -4.912013 8 C s
147 2.320456 7 C px 20 2.254200 2 C s
78 -2.224885 4 C s 205 -1.974010 9 C px
149 1.429054 7 C pz 23 -1.304691 2 C pz
81 1.278440 4 C pz 207 -1.216344 9 C pz
Vector 394 Occ=0.000000D+00 E= 4.229598D+00
MO Center= 1.1D-03, 3.3D-02, 7.6D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.745441 3 C s 146 5.268082 7 C s
208 4.797814 9 C s 175 -4.042503 8 C s
117 -3.998682 6 C s 142 -2.884572 7 C s
113 2.345605 6 C s 171 2.348181 8 C s
160 -2.299716 7 C dxx 150 -2.067041 7 C s
Vector 395 Occ=0.000000D+00 E= 4.246801D+00
MO Center= 4.8D-01, -5.2D-02, -7.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.642444 8 C pz 81 4.588267 4 C pz
118 -4.475239 6 C px 21 4.029892 2 C px
147 -3.345723 7 C px 50 3.066823 3 C px
175 -2.825859 8 C s 117 2.809227 6 C s
133 -2.668039 6 C dxz 191 2.507415 8 C dxz
Vector 396 Occ=0.000000D+00 E= 4.279232D+00
MO Center= 9.5D-01, -4.7D-02, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.660064 9 C s 146 -4.378859 7 C s
204 3.426226 9 C s 150 -2.156122 7 C s
149 -1.935044 7 C pz 53 -1.711476 3 C s
176 -1.674933 8 C px 65 1.583275 3 C dxz
350 1.521508 16 N s 263 1.512517 13 N s
Vector 397 Occ=0.000000D+00 E= 4.299389D+00
MO Center= -1.4D-01, 3.5D-02, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.999244 6 C dxz 50 2.861128 3 C px
147 -2.580087 7 C px 81 2.139973 4 C pz
178 -2.012229 8 C pz 20 -1.952716 2 C s
78 1.961485 4 C s 118 -1.894630 6 C px
21 1.853188 2 C px 189 -1.817592 8 C dxx
Vector 398 Occ=0.000000D+00 E= 4.367330D+00
MO Center= -2.4D-01, 1.4D-02, 3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.635313 9 C s 65 -4.600674 3 C dxz
146 -4.073771 7 C s 49 3.975288 3 C s
178 -3.717448 8 C pz 53 -3.658126 3 C s
150 -3.529636 7 C s 117 -3.431230 6 C s
175 -3.438148 8 C s 153 3.395185 7 C pz
Vector 399 Occ=0.000000D+00 E= 4.407086D+00
MO Center= -3.7D-01, 1.1D-02, 6.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.795505 2 C dxz 442 -1.786952 19 N px
117 1.744391 6 C s 175 -1.740977 8 C s
131 -1.643973 6 C dxx 470 1.567074 20 O s
499 -1.568170 21 O s 194 1.403759 8 C dzz
113 -1.394997 6 C s 171 1.397425 8 C s
Vector 400 Occ=0.000000D+00 E= 4.424322D+00
MO Center= 4.5D-01, 5.2D-02, -7.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -3.929418 9 C s 65 3.818826 3 C dxz
36 3.177545 2 C dxz 97 -3.167948 4 C dzz
142 -2.680783 7 C s 45 2.656614 3 C s
149 -2.529714 7 C pz 63 2.440558 3 C dxx
34 -2.420758 2 C dxx 131 2.250126 6 C dxx
Vector 401 Occ=0.000000D+00 E= 4.487031D+00
MO Center= -6.5D-01, 2.0D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 8.929156 4 C pz 178 -8.564204 8 C pz
50 8.433142 3 C px 21 8.095910 2 C px
118 -7.644942 6 C px 147 -7.291366 7 C px
52 5.217311 3 C pz 149 -4.661686 7 C pz
23 -3.894968 2 C pz 120 3.694462 6 C pz
Vector 402 Occ=0.000000D+00 E= 4.487841D+00
MO Center= 6.8D-01, 4.6D-02, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 7.891034 7 C s 208 5.241978 9 C s
162 -4.540234 7 C dxz 49 -3.759976 3 C s
117 -3.491870 6 C s 175 -3.462961 8 C s
204 3.371056 9 C s 133 -3.216100 6 C dxz
142 -2.964405 7 C s 149 2.801999 7 C pz
Vector 403 Occ=0.000000D+00 E= 4.567874D+00
MO Center= -1.5D-02, -2.1D-02, 2.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.907222 7 C dxz 133 7.606252 6 C dxz
65 -6.945876 3 C dxz 36 -6.750231 2 C dxz
194 -6.128878 8 C dzz 117 5.355650 6 C s
175 5.357618 8 C s 97 5.300393 4 C dzz
146 -4.943668 7 C s 20 -4.605273 2 C s
Vector 404 Occ=0.000000D+00 E= 4.664998D+00
MO Center= -1.2D-01, 9.8D-03, 1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 4.853870 1 H s 99 -4.862044 5 H s
36 -4.080401 2 C dxz 92 3.805870 4 C dxx
20 -3.450777 2 C s 78 3.456184 4 C s
39 -2.723748 2 C dzz 147 2.485267 7 C px
189 2.368301 8 C dxx 133 -2.341953 6 C dxz
Vector 405 Occ=0.000000D+00 E= 4.673256D+00
MO Center= -5.2D-01, 1.1D-02, 8.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.785067 2 C s 78 3.774060 4 C s
208 -3.375484 9 C s 2 -3.174703 1 H s
92 3.190056 4 C dxx 99 -3.160717 5 H s
68 -3.104588 3 C dzz 117 -3.017437 6 C s
175 -3.021124 8 C s 39 2.989794 2 C dzz
Vector 406 Occ=0.000000D+00 E= 4.725775D+00
MO Center= 5.5D-01, -1.8D-02, -8.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.356910 13 N s 350 -2.351497 16 N s
117 1.980013 6 C s 175 -1.986864 8 C s
189 -1.797336 8 C dxx 133 1.507726 6 C dxz
136 1.351851 6 C dzz 180 -1.270946 8 C px
264 -1.258316 13 N px 281 1.095267 13 N dyz
Vector 407 Occ=0.000000D+00 E= 4.772731D+00
MO Center= 1.1D-01, -1.5D-02, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.210102 9 C s 117 -4.255553 6 C s
175 -4.257851 8 C s 162 -3.750818 7 C dxz
20 3.415658 2 C s 78 3.410673 4 C s
133 -3.414423 6 C dxz 437 -3.254524 19 N s
208 3.003493 9 C s 36 2.419037 2 C dxz
Vector 408 Occ=0.000000D+00 E= 4.789301D+00
MO Center= -1.5D+00, 3.6D-02, 2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 1.636516 19 N dxy 452 -1.627709 19 N dxy
64 1.049645 3 C dxy 449 1.015616 19 N dyz
455 -1.010147 19 N dyz 67 0.645581 3 C dyz
35 0.559292 2 C dxy 96 0.550801 4 C dyz
21 -0.426068 2 C px 81 -0.426473 4 C pz
Vector 409 Occ=0.000000D+00 E= 4.802421D+00
MO Center= -1.5D+00, 3.2D-02, 2.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 1.658831 19 N dyz 455 -1.415215 19 N dyz
78 -1.087555 4 C s 20 -1.053303 2 C s
446 -1.013791 19 N dxy 49 0.956017 3 C s
146 -0.934181 7 C s 117 0.896639 6 C s
175 0.877699 8 C s 452 0.853301 19 N dxy
Vector 410 Occ=0.000000D+00 E= 4.817328D+00
MO Center= -1.3D-02, 3.8D-03, 2.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.157805 7 C s 117 -3.001762 6 C s
175 -3.005292 8 C s 20 2.970743 2 C s
78 2.959389 4 C s 49 -2.518983 3 C s
118 -2.503512 6 C px 263 -2.307224 13 N s
350 -2.301882 16 N s 176 2.148056 8 C px
Vector 411 Occ=0.000000D+00 E= 4.848642D+00
MO Center= 6.7D-01, -5.5D-02, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.347583 3 C s 20 -2.533325 2 C s
78 -2.513506 4 C s 117 1.744292 6 C s
175 1.745899 8 C s 2 -1.675142 1 H s
99 -1.672520 5 H s 36 1.522590 2 C dxz
146 -1.460930 7 C s 153 -1.441073 7 C pz
Vector 412 Occ=0.000000D+00 E= 4.862092D+00
MO Center= 5.7D-01, -2.6D-02, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.602281 13 N s 350 -2.609252 16 N s
50 2.547992 3 C px 21 2.440765 2 C px
81 2.392133 4 C pz 118 -2.340905 6 C px
176 -1.788165 8 C px 178 -1.719137 8 C pz
52 1.582208 3 C pz 180 -1.440403 8 C px
Vector 413 Occ=0.000000D+00 E= 4.878057D+00
MO Center= 5.8D-01, -2.3D-02, -9.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.453981 2 C s 78 -4.450824 4 C s
178 -3.611570 8 C pz 147 -3.470138 7 C px
120 3.118550 6 C pz 118 -2.474672 6 C px
149 -2.151178 7 C pz 176 1.683162 8 C px
23 -1.511223 2 C pz 350 1.483662 16 N s
Vector 414 Occ=0.000000D+00 E= 4.910266D+00
MO Center= 6.1D-01, -2.0D-02, -1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.058155 7 C s 20 -4.556279 2 C s
78 -4.563182 4 C s 178 2.662899 8 C pz
118 -2.540771 6 C px 437 2.521422 19 N s
52 -2.298019 3 C pz 65 -1.987845 3 C dxz
36 -1.900202 2 C dxz 23 1.577417 2 C pz
Vector 415 Occ=0.000000D+00 E= 4.971237D+00
MO Center= 5.7D-01, -1.7D-02, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.064179 7 C s 162 -4.490011 7 C dxz
133 -3.992898 6 C dxz 117 -3.730277 6 C s
175 -3.737561 8 C s 36 3.465176 2 C dxz
65 3.252273 3 C dxz 20 2.824472 2 C s
78 2.821188 4 C s 194 2.654558 8 C dzz
Vector 416 Occ=0.000000D+00 E= 4.979571D+00
MO Center= 6.7D-01, 1.9D-02, -9.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.500439 7 C s 208 -2.038891 9 C s
325 1.552261 15 O s 412 1.489597 18 O s
270 1.406935 13 N pz 296 -1.285307 14 O s
383 -1.216163 17 O s 150 1.206436 7 C s
355 -1.210880 16 N px 204 -1.167607 9 C s
Vector 417 Occ=0.000000D+00 E= 4.983044D+00
MO Center= -5.9D-01, 7.6D-03, 8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.630995 13 N pz 383 1.579409 17 O s
355 1.553256 16 N px 296 -1.544629 14 O s
412 -1.531511 18 O s 325 1.492025 15 O s
50 1.298915 3 C px 151 1.263045 7 C px
20 -1.172384 2 C s 78 1.156890 4 C s
Vector 418 Occ=0.000000D+00 E= 4.989570D+00
MO Center= -6.8D-01, 4.8D-02, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.587490 17 O s 296 2.573586 14 O s
270 -2.138123 13 N pz 412 2.074448 18 O s
325 -2.059037 15 O s 355 -1.779547 16 N px
356 1.649738 16 N py 269 -1.554411 13 N py
50 -1.459441 3 C px 123 -1.390813 6 C py
Vector 419 Occ=0.000000D+00 E= 4.992384D+00
MO Center= -1.9D+00, 4.0D-02, 3.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -1.166249 19 N py 208 1.137498 9 C s
464 1.113087 20 O py 493 1.081443 21 O py
55 1.032655 3 C py 460 -0.894345 20 O py
489 -0.868446 21 O py 468 -0.845493 20 O py
497 -0.823338 21 O py 472 0.645728 20 O py
Vector 420 Occ=0.000000D+00 E= 5.013502D+00
MO Center= -6.9D-01, 1.8D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -2.103863 20 O s 499 2.104336 21 O s
50 2.037324 3 C px 27 -1.947803 2 C pz
442 1.841135 19 N px 20 -1.801268 2 C s
78 1.800070 4 C s 83 -1.798000 4 C px
151 -1.694693 7 C px 81 1.635297 4 C pz
Vector 421 Occ=0.000000D+00 E= 5.032726D+00
MO Center= 1.5D-02, 3.7D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.730767 8 C px 442 -2.667464 19 N px
470 2.583048 20 O s 499 -2.581012 21 O s
124 2.337308 6 C pz 267 -2.013945 13 N s
354 2.005728 16 N s 85 -1.787842 4 C pz
444 -1.651262 19 N pz 25 -1.625067 2 C px
Vector 422 Occ=0.000000D+00 E= 5.039564D+00
MO Center= 5.3D-01, 3.2D-01, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.985454 9 C s 153 3.414632 7 C pz
150 -3.011064 7 C s 53 -2.858125 3 C s
151 -2.136210 7 C px 49 1.933584 3 C s
118 1.285803 6 C px 85 1.261754 4 C pz
121 1.226042 6 C s 179 1.224102 8 C s
Vector 423 Occ=0.000000D+00 E= 5.056791D+00
MO Center= 8.1D-01, -3.0D-01, -1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 3.486658 16 N s 267 3.455556 13 N s
124 2.934903 6 C pz 133 2.427229 6 C dxz
180 -2.410433 8 C px 208 2.361584 9 C s
36 -1.846988 2 C dxz 162 1.774197 7 C dxz
263 -1.764918 13 N s 65 -1.595322 3 C dxz
Vector 424 Occ=0.000000D+00 E= 5.057102D+00
MO Center= -8.5D-01, 2.3D-02, 1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 3.610098 19 N px 499 3.560288 21 O s
470 -3.497526 20 O s 25 2.547567 2 C px
85 2.217257 4 C pz 180 -2.211170 8 C px
444 2.171120 19 N pz 54 -1.779717 3 C px
20 -1.356904 2 C s 124 -1.354646 6 C pz
Vector 425 Occ=0.000000D+00 E= 5.069138D+00
MO Center= -1.8D-01, -6.8D-02, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.084643 9 C s 437 1.670663 19 N s
149 1.612572 7 C pz 120 -1.557250 6 C pz
176 1.447289 8 C px 19 -1.314559 2 C pz
78 1.314360 4 C s 56 -1.296936 3 C pz
20 1.271968 2 C s 75 1.278083 4 C px
Vector 426 Occ=0.000000D+00 E= 5.078326D+00
MO Center= 8.4D-01, -4.8D-01, -1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -3.807757 16 N s 267 3.768931 13 N s
180 -2.526857 8 C px 124 -2.392179 6 C pz
120 1.985604 6 C pz 350 1.863191 16 N s
263 -1.838841 13 N s 383 1.836775 17 O s
296 -1.822986 14 O s 176 1.738585 8 C px
Vector 427 Occ=0.000000D+00 E= 5.107054D+00
MO Center= 5.9D-01, -4.6D-03, -9.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.181918 6 C dxz 189 -2.014912 8 C dxx
118 -1.701753 6 C px 136 1.543568 6 C dzz
25 1.481191 2 C px 264 -1.482421 13 N px
147 -1.418721 7 C px 92 -1.353305 4 C dxx
178 -1.353701 8 C pz 143 -1.337944 7 C px
Vector 428 Occ=0.000000D+00 E= 5.113971D+00
MO Center= -1.4D+00, 2.5D-02, 2.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.162990 9 C s 153 5.203029 7 C pz
441 -4.712137 19 N s 53 -3.964217 3 C s
151 -3.242470 7 C px 150 -3.140966 7 C s
65 2.661061 3 C dxz 470 2.102447 20 O s
499 2.107935 21 O s 437 2.063779 19 N s
Vector 429 Occ=0.000000D+00 E= 5.146460D+00
MO Center= 9.8D-01, -7.5D-02, -1.5D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.439344 7 C dxz 133 4.481643 6 C dxz
208 -4.285549 9 C s 194 -3.858247 8 C dzz
65 -3.776872 3 C dxz 36 -3.376528 2 C dxz
20 -3.277651 2 C s 78 -3.236951 4 C s
441 2.818827 19 N s 97 2.754151 4 C dzz
Vector 430 Occ=0.000000D+00 E= 5.148828D+00
MO Center= 9.8D-01, 1.2D-01, -1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -3.471954 16 N s 267 3.387138 13 N s
350 2.140015 16 N s 263 -2.007463 13 N s
180 -1.811328 8 C px 325 -1.736702 15 O s
412 1.744009 18 O s 124 -1.508119 6 C pz
120 1.474178 6 C pz 176 1.474629 8 C px
Vector 431 Occ=0.000000D+00 E= 5.169061D+00
MO Center= 5.5D-01, -1.3D-01, -8.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.241154 9 C s 437 2.463315 19 N s
263 2.387868 13 N s 350 2.377115 16 N s
267 -1.781467 13 N s 354 -1.771770 16 N s
146 -1.578253 7 C s 165 1.514992 7 C dzz
210 -1.505973 9 C py 162 -1.454918 7 C dxz
Vector 432 Occ=0.000000D+00 E= 5.275252D+00
MO Center= 2.5D-01, -6.3D-02, -4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 4.509984 13 N s 350 -4.507664 16 N s
267 -3.461063 13 N s 354 3.458033 16 N s
17 2.199647 2 C px 77 2.203653 4 C pz
94 2.205806 4 C dxz 46 2.049737 3 C px
133 -1.678802 6 C dxz 176 -1.651889 8 C px
Vector 433 Occ=0.000000D+00 E= 5.286097D+00
MO Center= 5.1D-01, 9.1D-02, -8.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.188866 8 C dxz 174 -2.658013 8 C pz
178 -2.602370 8 C pz 114 -2.585836 6 C px
143 -2.576125 7 C px 94 2.241830 4 C dxz
160 2.201705 7 C dxx 263 -2.206554 13 N s
350 2.189832 16 N s 165 -2.178395 7 C dzz
Vector 434 Occ=0.000000D+00 E= 5.310637D+00
MO Center= -8.3D-01, 4.0D-03, 1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 10.095923 19 N s 52 -4.414175 3 C pz
146 4.284246 7 C s 45 -3.769549 3 C s
263 -3.677223 13 N s 350 -3.694172 16 N s
20 -3.523082 2 C s 78 -3.515403 4 C s
149 3.454130 7 C pz 65 -3.429158 3 C dxz
Vector 435 Occ=0.000000D+00 E= 5.340077D+00
MO Center= 3.9D-01, -1.7D-02, -6.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.100990 13 N dxz 191 1.600128 8 C dxz
270 1.333246 13 N pz 296 -1.255209 14 O s
383 1.255691 17 O s 278 1.197201 13 N dxy
368 1.157913 16 N dyz 355 1.124579 16 N px
325 1.092691 15 O s 366 -1.096943 16 N dxz
Vector 436 Occ=0.000000D+00 E= 5.391458D+00
MO Center= 7.2D-01, -2.8D-01, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.730652 7 C s 204 -2.569864 9 C s
437 1.930567 19 N s 191 1.831797 8 C dxz
142 -1.668044 7 C s 279 1.671950 13 N dxz
441 -1.450924 19 N s 263 -1.395759 13 N s
350 -1.384842 16 N s 131 1.332495 6 C dxx
Vector 437 Occ=0.000000D+00 E= 5.431141D+00
MO Center= 6.8D-01, -6.5D-02, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.518071 13 N s 350 -3.492651 16 N s
176 -2.867452 8 C px 120 -2.848904 6 C pz
264 -2.331539 13 N px 366 -1.943111 16 N dxz
353 -1.891019 16 N pz 20 -1.651545 2 C s
78 1.619325 4 C s 171 -1.430108 8 C s
Vector 438 Occ=0.000000D+00 E= 5.446256D+00
MO Center= 4.6D-01, 1.6D-01, -7.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.419144 7 C s 117 3.364262 6 C s
162 3.371190 7 C dxz 175 3.358547 8 C s
149 -3.215191 7 C pz 133 3.136202 6 C dxz
204 -3.071316 9 C s 78 -2.870671 4 C s
20 -2.849077 2 C s 176 -2.792173 8 C px
Vector 439 Occ=0.000000D+00 E= 5.483005D+00
MO Center= -1.6D+00, 3.6D-02, 2.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.176065 3 C dxz 453 -3.873161 19 N dxz
208 -2.718459 9 C s 52 -2.584531 3 C pz
146 2.560480 7 C s 440 -2.490257 19 N pz
49 1.827749 3 C s 50 1.594807 3 C px
438 1.540963 19 N px 56 -1.519655 3 C pz
Vector 440 Occ=0.000000D+00 E= 5.599668D+00
MO Center= -1.3D+00, 3.7D-02, 2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.885180 2 C dxz 63 -2.883132 3 C dxx
65 2.875049 3 C dxz 68 2.882408 3 C dzz
20 -2.587182 2 C s 78 2.577331 4 C s
16 2.405385 2 C s 74 -2.401389 4 C s
92 -2.292687 4 C dxx 451 -2.191721 19 N dxx
Vector 441 Occ=0.000000D+00 E= 6.211380D+00
MO Center= 7.3D-01, -5.6D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.026140 13 N s 350 1.988077 16 N s
208 1.492371 9 C s 259 -1.449166 13 N s
346 -1.420914 16 N s 146 1.384179 7 C s
49 -1.356560 3 C s 153 1.225134 7 C pz
282 -1.176735 13 N dzz 117 -1.054438 6 C s
Vector 442 Occ=0.000000D+00 E= 6.218716D+00
MO Center= 6.3D-01, -3.1D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -1.932029 16 N s 263 1.892280 13 N s
346 1.437837 16 N s 259 -1.409220 13 N s
282 -1.153594 13 N dzz 367 0.978588 16 N dyy
364 0.935127 16 N dxx 280 -0.923701 13 N dyy
281 -0.888689 13 N dyz 376 -0.879155 17 O px
Vector 443 Occ=0.000000D+00 E= 6.306057D+00
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.831841 3 C dxz 63 2.238186 3 C dxx
97 -2.002145 4 C dzz 453 -2.007982 19 N dxz
208 -1.942352 9 C s 451 -1.924620 19 N dxx
437 1.899284 19 N s 16 -1.802438 2 C s
74 -1.804201 4 C s 433 -1.712312 19 N s
Vector 444 Occ=0.000000D+00 E= 6.376235D+00
MO Center= 1.3D+00, -9.3D-02, -4.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.543146 13 N pz 261 1.347443 13 N py
279 1.334891 13 N dxz 296 -1.259728 14 O s
325 1.158162 15 O s 348 -0.992038 16 N py
278 0.986914 13 N dxy 310 -0.927188 14 O dyz
383 0.931551 17 O s 266 0.921390 13 N pz
Vector 445 Occ=0.000000D+00 E= 6.376806D+00
MO Center= -8.6D-02, 5.1D-03, -1.6D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.438171 16 N py 347 -1.296974 16 N px
412 1.192952 18 O s 208 1.179689 9 C s
383 -1.159987 17 O s 262 1.138240 13 N pz
394 1.136077 17 O dxy 279 1.031679 13 N dxz
426 1.007277 18 O dyz 261 0.988381 13 N py
Vector 446 Occ=0.000000D+00 E= 6.391405D+00
MO Center= -1.7D+00, 3.7D-02, 2.7D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -2.139412 19 N px 50 2.068924 3 C px
438 -1.647010 19 N px 470 1.544011 20 O s
499 -1.542839 21 O s 492 -1.500478 21 O px
20 -1.348433 2 C s 78 1.348961 4 C s
436 -1.326632 19 N pz 509 -1.301146 21 O dxx
Vector 447 Occ=0.000000D+00 E= 6.686900D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.366955 21 O dyz 475 1.306458 20 O dxy
513 -0.659402 21 O dyz 481 -0.620192 20 O dxy
478 -0.430511 20 O dyz 484 0.227284 20 O dyz
504 0.196714 21 O dxy 383 0.194358 17 O s
296 -0.191312 14 O s 270 0.159777 13 N pz
Vector 448 Occ=0.000000D+00 E= 6.710224D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.331702 21 O dyz 475 -1.037141 20 O dxy
478 0.916863 20 O dyz 513 -0.686397 21 O dyz
152 -0.563664 7 C py 481 0.551957 20 O dxy
123 0.500801 6 C py 181 0.498829 8 C py
484 -0.437676 20 O dyz 412 -0.379695 18 O s
Vector 449 Occ=0.000000D+00 E= 6.721040D+00
MO Center= 5.7D-01, 3.4D-01, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.105805 3 C s 146 -1.968411 7 C s
208 1.567579 9 C s 204 1.380410 9 C s
20 -0.977254 2 C s 78 -0.964806 4 C s
53 -0.776163 3 C s 267 0.778434 13 N s
354 0.771774 16 N s 150 -0.749014 7 C s
Vector 450 Occ=0.000000D+00 E= 6.732137D+00
MO Center= 4.5D-01, 4.3D-01, -7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.620919 3 C px 81 1.541616 4 C pz
21 1.506208 2 C px 118 -1.289273 6 C px
178 -1.081543 8 C pz 52 1.006409 3 C pz
78 0.914637 4 C s 20 -0.900859 2 C s
147 -0.840068 7 C px 350 -0.807799 16 N s
Vector 451 Occ=0.000000D+00 E= 6.764053D+00
MO Center= 7.5D-01, -2.3D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.774560 2 C s 78 -0.758646 4 C s
266 0.742127 13 N pz 417 0.702984 18 O dxy
178 -0.666504 8 C pz 321 0.604913 15 O s
418 -0.602701 18 O dxz 351 0.595752 16 N px
408 -0.597150 18 O s 330 0.585628 15 O dxy
Vector 452 Occ=0.000000D+00 E= 6.776332D+00
MO Center= 8.8D-01, -4.0D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.661790 9 C s 204 2.125441 9 C s
150 -1.887553 7 C s 153 1.879656 7 C pz
53 -1.770584 3 C s 178 1.159135 8 C pz
151 -1.152207 7 C px 118 -1.112742 6 C px
78 -1.069720 4 C s 20 -1.060822 2 C s
Vector 453 Occ=0.000000D+00 E= 6.792242D+00
MO Center= 2.2D-01, 4.9D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.035269 3 C s 267 -1.932645 13 N s
354 -1.885078 16 N s 117 1.464026 6 C s
175 1.465866 8 C s 20 -1.436561 2 C s
78 -1.442510 4 C s 441 -0.986243 19 N s
52 -0.939117 3 C pz 118 -0.827654 6 C px
Vector 454 Occ=0.000000D+00 E= 6.798018D+00
MO Center= 5.1D-01, 2.2D-01, -9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -2.073028 16 N s 267 2.033056 13 N s
81 -1.515998 4 C pz 50 -1.425834 3 C px
21 -1.274626 2 C px 120 -1.210919 6 C pz
176 -0.977090 8 C px 52 -0.894600 3 C pz
23 0.830573 2 C pz 350 -0.828292 16 N s
Vector 455 Occ=0.000000D+00 E= 6.806903D+00
MO Center= -1.5D+00, 6.9D-02, 2.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.814929 7 C s 117 -2.024876 6 C s
175 -2.026534 8 C s 441 1.789515 19 N s
208 -1.259721 9 C s 176 1.193295 8 C px
149 1.181732 7 C pz 120 -1.008575 6 C pz
52 -0.954195 3 C pz 65 0.839360 3 C dxz
Vector 456 Occ=0.000000D+00 E= 6.811285D+00
MO Center= 8.7D-01, -5.7D-01, -1.5D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.295667 6 C px 267 -1.137313 13 N s
354 1.138557 16 N s 178 1.042932 8 C pz
205 0.904327 9 C px 331 0.853723 15 O dxz
176 0.804053 8 C px 147 0.742094 7 C px
21 -0.684800 2 C px 263 -0.650393 13 N s
Vector 457 Occ=0.000000D+00 E= 6.834059D+00
MO Center= 8.4D-01, -5.3D-01, -1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.577750 9 C s 204 3.794427 9 C s
150 -1.996074 7 C s 53 -1.882511 3 C s
20 1.395260 2 C s 78 1.386851 4 C s
149 1.341664 7 C pz 354 -1.211599 16 N s
267 -1.203669 13 N s 120 -1.117822 6 C pz
Vector 458 Occ=0.000000D+00 E= 6.837031D+00
MO Center= -1.5D+00, -4.1D-03, 2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.803525 2 C s 78 -3.808860 4 C s
50 -2.341204 3 C px 438 1.919478 19 N px
117 1.617476 6 C s 175 -1.615739 8 C s
52 -1.449259 3 C pz 120 1.451871 6 C pz
466 -1.344932 20 O s 495 1.344229 21 O s
Vector 459 Occ=0.000000D+00 E= 6.889159D+00
MO Center= -1.9D+00, 4.2D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.397299 21 O dxy 478 1.339062 20 O dyz
510 -1.011122 21 O dxy 484 -0.962171 20 O dyz
452 -0.707385 19 N dxy 475 0.438742 20 O dxy
455 -0.435965 19 N dyz 481 -0.335730 20 O dxy
78 0.244535 4 C s 64 0.229475 3 C dxy
Vector 460 Occ=0.000000D+00 E= 6.919628D+00
MO Center= 8.6D-01, -1.7D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.332304 3 C s 204 1.173268 9 C s
133 0.913829 6 C dxz 162 0.836507 7 C dxz
208 0.829322 9 C s 146 -0.686280 7 C s
331 0.676774 15 O dxz 330 -0.578593 15 O dxy
418 0.558494 18 O dxz 21 0.555444 2 C px
Vector 461 Occ=0.000000D+00 E= 6.923274D+00
MO Center= 5.3D-01, 9.5D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.144642 6 C s 175 -1.132841 8 C s
81 0.929936 4 C pz 50 0.884455 3 C px
21 0.790789 2 C px 52 0.556606 3 C pz
301 0.549059 14 O dxy 331 0.551249 15 O dxz
387 0.541657 17 O dxx 420 -0.497196 18 O dyz
Vector 462 Occ=0.000000D+00 E= 6.926941D+00
MO Center= -1.8D+00, 3.0D-02, 2.9D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.350161 21 O dxy 478 -1.051773 20 O dyz
475 -0.927711 20 O dxy 510 -0.926743 21 O dxy
484 0.721827 20 O dyz 481 0.639192 20 O dxy
439 0.543128 19 N py 507 0.361110 21 O dyz
455 0.317468 19 N dyz 55 0.309070 3 C py
Vector 463 Occ=0.000000D+00 E= 6.953130D+00
MO Center= 9.2D-01, -5.3D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.460486 7 C s 178 1.641797 8 C pz
20 -1.378334 2 C s 118 -1.379399 6 C px
78 -1.186522 4 C s 266 -0.731337 13 N pz
149 0.556808 7 C pz 351 0.559489 16 N px
208 0.552983 9 C s 23 0.518141 2 C pz
Vector 464 Occ=0.000000D+00 E= 6.955383D+00
MO Center= 5.2D-01, -1.6D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.491599 8 C pz 78 -2.466231 4 C s
20 2.365959 2 C s 147 -2.299442 7 C px
118 -2.244228 6 C px 149 -1.394113 7 C pz
120 1.353065 6 C pz 81 0.821595 4 C pz
23 -0.711895 2 C pz 418 0.644358 18 O dxz
Vector 465 Occ=0.000000D+00 E= 7.009086D+00
MO Center= -1.4D+00, 3.7D-02, 2.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
505 1.257596 21 O dxz 438 1.045900 19 N px
511 -0.893825 21 O dxz 476 -0.804496 20 O dxz
50 -0.791587 3 C px 466 -0.655774 20 O s
495 0.656033 21 O s 440 0.647562 19 N pz
474 -0.565219 20 O dxx 117 -0.562212 6 C s
Vector 466 Occ=0.000000D+00 E= 7.021452D+00
MO Center= 3.6D-01, -8.9D-02, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.401598 2 C s 78 -2.344156 4 C s
178 -2.237437 8 C pz 147 -1.833928 7 C px
118 -1.661625 6 C px 120 1.564630 6 C pz
149 -1.140720 7 C pz 23 -1.032240 2 C pz
81 0.889261 4 C pz 79 -0.681739 4 C px
Vector 467 Occ=0.000000D+00 E= 7.028420D+00
MO Center= 6.1D-01, 3.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.814698 7 C s 78 -2.183101 4 C s
20 -2.115464 2 C s 178 1.977557 8 C pz
118 -1.806653 6 C px 120 0.954548 6 C pz
23 0.863012 2 C pz 49 0.785877 3 C s
204 -0.787637 9 C s 52 -0.731616 3 C pz
Vector 468 Occ=0.000000D+00 E= 7.122113D+00
MO Center= 7.0D-01, -9.0D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.659796 7 C s 264 1.252538 13 N px
263 -1.088940 13 N s 350 -1.068516 16 N s
353 -1.038102 16 N pz 176 0.999557 8 C px
118 -0.948945 6 C px 389 -0.686525 17 O dxz
351 -0.681561 16 N px 149 0.674471 7 C pz
Vector 469 Occ=0.000000D+00 E= 7.136771D+00
MO Center= 7.0D-01, -2.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.854672 16 N s 263 -1.842470 13 N s
120 1.810976 6 C pz 176 1.523804 8 C px
264 1.497965 13 N px 147 -1.397920 7 C px
20 1.380072 2 C s 78 -1.381175 4 C s
353 1.246073 16 N pz 178 -0.985717 8 C pz
Vector 470 Occ=0.000000D+00 E= 7.179170D+00
MO Center= -1.8D+00, 2.8D-02, 2.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.664270 19 N s 52 -3.003937 3 C pz
146 2.695032 7 C s 440 -2.297915 19 N pz
20 -2.129627 2 C s 78 -2.130312 4 C s
50 1.857887 3 C px 441 1.743370 19 N s
118 -1.720582 6 C px 178 1.528161 8 C pz
Vector 471 Occ=0.000000D+00 E= 7.358817D+00
MO Center= -1.2D-01, -3.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.114927 9 C s 321 -2.904206 15 O s
408 -2.808578 18 O s 466 -2.053307 20 O s
495 -2.059560 21 O s 441 -1.924146 19 N s
153 1.901405 7 C pz 53 -1.620059 3 C s
437 1.505736 19 N s 150 -1.385642 7 C s
Vector 472 Occ=0.000000D+00 E= 7.363852D+00
MO Center= 2.2D+00, -2.3D-01, -9.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -3.621411 15 O s 292 3.602562 14 O s
266 -2.351288 13 N pz 265 -2.088021 13 N py
408 2.060734 18 O s 354 1.302668 16 N s
322 1.037511 15 O px 208 -1.010433 9 C s
295 -1.004517 14 O pz 353 0.991127 16 N pz
Vector 473 Occ=0.000000D+00 E= 7.364009D+00
MO Center= -1.2D+00, 2.0D-01, -1.5D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 3.978715 17 O s 408 -3.087302 18 O s
352 -2.131540 16 N py 351 2.041332 16 N px
292 1.683730 14 O s 208 -1.540583 9 C s
146 -1.528546 7 C s 267 1.448395 13 N s
380 1.406984 17 O px 495 1.269739 21 O s
Vector 474 Occ=0.000000D+00 E= 7.378276D+00
MO Center= -3.4D-01, -6.7D-02, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.372887 19 N s 495 2.073645 21 O s
466 2.056366 20 O s 408 -1.861990 18 O s
321 -1.850999 15 O s 208 -1.812149 9 C s
146 1.738692 7 C s 292 -1.675672 14 O s
264 1.634201 13 N px 267 -1.638169 13 N s
Vector 475 Occ=0.000000D+00 E= 7.392214D+00
MO Center= 5.2D-01, 2.0D-01, -8.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 -3.081914 17 O s 292 3.057873 14 O s
354 -2.690310 16 N s 267 2.668551 13 N s
264 -1.869319 13 N px 120 -1.842955 6 C pz
176 -1.768469 8 C px 20 -1.657159 2 C s
78 1.648550 4 C s 117 1.653679 6 C s
Vector 476 Occ=0.000000D+00 E= 7.427597D+00
MO Center= -1.8D+00, 4.9D-02, 2.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 5.278706 20 O s 495 -5.271030 21 O s
438 -4.708801 19 N px 50 4.393462 3 C px
20 -3.594427 2 C s 78 3.590026 4 C s
440 -2.916740 19 N pz 52 2.715335 3 C pz
21 2.077370 2 C px 496 -2.081268 21 O px
Vector 477 Occ=0.000000D+00 E= 8.558292D+00
MO Center= -1.6D-01, 1.5D-02, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.618970 2 C s 74 3.622219 4 C s
49 3.480797 3 C s 142 3.081972 7 C s
267 -2.869036 13 N s 354 -2.872095 16 N s
117 2.708493 6 C s 175 2.706462 8 C s
45 2.622851 3 C s 208 -2.287241 9 C s
Vector 478 Occ=0.000000D+00 E= 8.668306D+00
MO Center= 3.5D-02, 9.1D-03, -5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 4.331000 7 C s 49 -3.452747 3 C s
45 -3.143372 3 C s 441 2.708635 19 N s
146 2.616460 7 C s 74 -2.133480 4 C s
16 -2.117750 2 C s 171 2.113097 8 C s
113 2.101873 6 C s 157 -2.049769 7 C dyy
Vector 479 Occ=0.000000D+00 E= 8.678832D+00
MO Center= -9.5D-02, 1.5D-02, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.401499 2 C s 74 -3.391047 4 C s
267 -3.260585 13 N s 354 3.266598 16 N s
113 -3.237633 6 C s 117 -3.219403 6 C s
171 3.230842 8 C s 175 3.213822 8 C s
180 2.463173 8 C px 20 2.169567 2 C s
Vector 480 Occ=0.000000D+00 E= 8.840939D+00
MO Center= 1.4D+00, 5.7D-02, -2.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.247157 9 C s 204 8.695445 9 C s
200 5.864666 9 C s 150 -5.504494 7 C s
53 -4.931313 3 C s 153 3.655165 7 C pz
212 -3.070590 9 C dxx 215 -3.081765 9 C dyy
217 -3.061908 9 C dzz 218 -2.758217 9 C dxx
Vector 481 Occ=0.000000D+00 E= 8.893363D+00
MO Center= -8.3D-02, 1.7D-02, 1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.762727 3 C s 146 6.501383 7 C s
117 -3.699945 6 C s 175 -3.709906 8 C s
45 3.435239 3 C s 204 -3.100995 9 C s
441 -2.939817 19 N s 142 2.662138 7 C s
20 -2.485552 2 C s 78 -2.493574 4 C s
Vector 482 Occ=0.000000D+00 E= 8.899179D+00
MO Center= -1.0D-01, 1.7D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.086738 2 C s 78 -5.087454 4 C s
117 5.027155 6 C s 175 -5.017292 8 C s
16 2.875953 2 C s 74 -2.872494 4 C s
113 2.835384 6 C s 171 -2.832184 8 C s
92 1.731255 4 C dxx 189 1.697147 8 C dxx
Vector 483 Occ=0.000000D+00 E= 9.028092D+00
MO Center= -4.8D-02, 1.6D-02, 8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.568205 3 C s 146 7.463089 7 C s
20 7.354965 2 C s 78 7.350905 4 C s
117 -7.292225 6 C s 175 -7.295250 8 C s
204 -2.313345 9 C s 16 2.162456 2 C s
74 2.159163 4 C s 45 -2.063127 3 C s
Vector 484 Occ=0.000000D+00 E= 1.267370D+01
MO Center= -9.6D-01, 1.8D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 6.366879 19 N s 433 5.718804 19 N s
208 -3.633632 9 C s 448 -2.751806 19 N dyy
445 -2.727517 19 N dxx 450 -2.740160 19 N dzz
263 -2.682731 13 N s 350 -2.637762 16 N s
259 -2.593025 13 N s 346 -2.551779 16 N s
Vector 485 Occ=0.000000D+00 E= 1.268095D+01
MO Center= 6.4D-01, -3.2D-02, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.195801 13 N s 350 -5.143354 16 N s
259 4.801588 13 N s 346 -4.753238 16 N s
271 -2.303746 13 N dxx 274 -2.301417 13 N dyy
276 -2.290108 13 N dzz 358 2.272167 16 N dxx
361 2.277581 16 N dyy 363 2.275937 16 N dzz
Vector 486 Occ=0.000000D+00 E= 1.268822D+01
MO Center= -4.0D-02, -1.1D-02, -5.8D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.365124 16 N s 263 4.275371 13 N s
346 4.107160 16 N s 437 4.051633 19 N s
259 4.023988 13 N s 433 3.581130 19 N s
358 -1.955017 16 N dxx 361 -1.960704 16 N dyy
363 -1.957460 16 N dzz 271 -1.919210 13 N dxx
Vector 487 Occ=0.000000D+00 E= 1.775145D+01
MO Center= 7.3D-01, 3.4D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.660558 13 N s 354 -4.601468 16 N s
288 4.031893 14 O s 375 -3.978564 17 O s
292 3.861074 14 O s 379 -3.810942 17 O s
317 3.577849 15 O s 404 -3.526882 18 O s
321 3.293561 15 O s 408 -3.245597 18 O s
Vector 488 Occ=0.000000D+00 E= 1.776141D+01
MO Center= 6.4D-01, 4.0D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 4.724106 16 N s 267 4.664917 13 N s
375 4.030363 17 O s 288 3.976889 14 O s
379 3.801117 17 O s 292 3.749917 14 O s
404 3.539174 18 O s 317 3.493273 15 O s
408 3.347737 18 O s 321 3.305897 15 O s
Vector 489 Occ=0.000000D+00 E= 1.779316D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.317728 19 N s 462 5.315722 20 O s
491 5.315909 21 O s 466 5.128266 20 O s
495 5.128738 21 O s 470 -4.541132 20 O s
499 -4.545906 21 O s 208 3.478363 9 C s
153 2.991783 7 C pz 56 -2.922914 3 C pz
Vector 490 Occ=0.000000D+00 E= 1.795607D+01
MO Center= 8.0D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -4.812796 15 O s 412 -4.761947 18 O s
296 4.467580 14 O s 321 4.414176 15 O s
383 4.419966 17 O s 408 4.375007 18 O s
317 3.933322 15 O s 292 -3.906466 14 O s
404 3.898900 18 O s 379 -3.870600 17 O s
Vector 491 Occ=0.000000D+00 E= 1.797718D+01
MO Center= 7.4D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -5.620412 18 O s 325 5.573645 15 O s
383 5.090797 17 O s 296 -5.048986 14 O s
408 4.460909 18 O s 321 -4.417969 15 O s
379 -3.918852 17 O s 404 3.916716 18 O s
292 3.882533 14 O s 317 -3.878200 15 O s
Vector 492 Occ=0.000000D+00 E= 1.798463D+01
MO Center= -1.9D+00, 3.9D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.864482 20 O s 499 -7.863723 21 O s
466 -6.158050 20 O s 495 6.156123 21 O s
442 -5.512857 19 N px 462 -5.180827 20 O s
491 5.178770 21 O s 444 -3.411657 19 N pz
474 2.346010 20 O dxx 477 2.347721 20 O dyy
Vector 493 Occ=0.000000D+00 E= 3.519947D+01
MO Center= 1.3D-02, 1.5D-02, -1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.160580 6 C s 175 6.159584 8 C s
49 5.134120 3 C s 16 3.733130 2 C s
74 3.732836 4 C s 142 3.254388 7 C s
267 -3.136587 13 N s 354 -3.137417 16 N s
194 -2.530964 8 C dzz 131 -2.177178 6 C dxx
Vector 494 Occ=0.000000D+00 E= 3.572781D+01
MO Center= 1.0D+00, 4.4D-02, -1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.074129 9 C s 208 7.876154 9 C s
146 -7.706284 7 C s 200 4.123056 9 C s
196 -3.887880 9 C s 150 -3.823089 7 C s
53 -3.609379 3 C s 49 -3.411760 3 C s
218 -3.020485 9 C dxx 221 -2.912608 9 C dyy
Vector 495 Occ=0.000000D+00 E= 3.598780D+01
MO Center= -3.4D-01, 2.6D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.191674 2 C s 78 -5.194913 4 C s
117 3.876210 6 C s 175 -3.878248 8 C s
16 3.615993 2 C s 74 -3.619629 4 C s
12 -2.990900 2 C s 70 2.993683 4 C s
92 2.528452 4 C dxx 39 -2.467906 2 C dzz
Vector 496 Occ=0.000000D+00 E= 3.608924D+01
MO Center= 4.0D-01, 1.9D-02, -6.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.778216 9 C s 142 4.320106 7 C s
150 -4.023329 7 C s 49 3.965191 3 C s
20 -3.625138 2 C s 78 -3.619280 4 C s
200 3.454332 9 C s 146 3.398977 7 C s
204 3.237821 9 C s 53 -3.108881 3 C s
Vector 497 Occ=0.000000D+00 E= 3.632637D+01
MO Center= 1.1D-01, 8.0D-03, -2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.501929 6 C s 175 -5.295508 8 C s
113 4.089654 6 C s 171 -3.846420 8 C s
354 -3.724147 16 N s 267 3.506531 13 N s
109 -3.095079 6 C s 167 2.924186 8 C s
16 -2.612780 2 C s 136 -2.602620 6 C dzz
Vector 498 Occ=0.000000D+00 E= 3.632791D+01
MO Center= -3.5D-01, 1.8D-02, 6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.854474 3 C s 45 4.885653 3 C s
441 -4.392661 19 N s 41 -3.841678 3 C s
68 -2.964183 3 C dzz 142 -2.782494 7 C s
63 -2.744775 3 C dxx 66 -2.528209 3 C dyy
60 -2.449561 3 C dyy 78 -2.353448 4 C s
Vector 499 Occ=0.000000D+00 E= 3.679098D+01
MO Center= 5.9D-02, 9.8D-03, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.194874 6 C s 175 5.192647 8 C s
146 -4.687796 7 C s 20 -3.964637 2 C s
78 -3.965204 4 C s 208 -3.460978 9 C s
16 -3.360041 2 C s 74 -3.357842 4 C s
113 3.240141 6 C s 171 3.238764 8 C s
Vector 500 Occ=0.000000D+00 E= 5.099018D+01
MO Center= -9.8D-01, 1.9D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 7.216939 19 N s 433 4.617670 19 N s
208 -4.326773 9 C s 429 -3.830051 19 N s
263 -2.869710 13 N s 350 -2.864766 16 N s
454 -2.399202 19 N dyy 456 -2.379029 19 N dzz
451 -2.312705 19 N dxx 153 -2.297296 7 C pz
Vector 501 Occ=0.000000D+00 E= 5.104751D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.889799 13 N s 350 -5.888066 16 N s
259 3.852059 13 N s 346 -3.851338 16 N s
255 -3.191040 13 N s 342 3.190354 16 N s
277 -2.030024 13 N dxx 369 2.023970 16 N dzz
364 1.953493 16 N dxx 282 -1.940421 13 N dzz
Vector 502 Occ=0.000000D+00 E= 5.124725D+01
MO Center= -1.2D-04, -1.3D-02, -4.0D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.053803 13 N s 350 5.058035 16 N s
437 4.751715 19 N s 259 3.324961 13 N s
346 3.327960 16 N s 433 2.883332 19 N s
255 -2.719877 13 N s 342 -2.722274 16 N s
429 -2.385753 19 N s 49 -1.908789 3 C s
Vector 503 Occ=0.000000D+00 E= 6.742052D+01
MO Center= 6.8D-01, 7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.111388 13 N s 354 -5.121260 16 N s
292 3.950425 14 O s 379 -3.954102 17 O s
296 -3.603440 14 O s 383 3.607617 17 O s
321 3.176977 15 O s 408 -3.178410 18 O s
288 2.807956 14 O s 375 -2.810595 17 O s
Vector 504 Occ=0.000000D+00 E= 6.748241D+01
MO Center= 6.7D-01, 7.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.290113 13 N s 354 5.282373 16 N s
292 3.922293 14 O s 379 3.917082 17 O s
321 3.236785 15 O s 408 3.233150 18 O s
296 -3.200809 14 O s 383 -3.195451 17 O s
325 -2.896219 15 O s 412 -2.893263 18 O s
Vector 505 Occ=0.000000D+00 E= 6.763972D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.318624 19 N s 466 5.207217 20 O s
495 5.205468 21 O s 470 -4.956362 20 O s
499 -4.957893 21 O s 208 4.159737 9 C s
462 3.672061 20 O s 491 3.670930 21 O s
153 3.512838 7 C pz 56 -3.289524 3 C pz
Vector 506 Occ=0.000000D+00 E= 6.821466D+01
MO Center= 8.0D-01, -1.8D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.487701 15 O s 412 5.478725 18 O s
296 -4.912359 14 O s 383 -4.904768 17 O s
321 -4.684296 15 O s 408 -4.678687 18 O s
292 3.939125 14 O s 379 3.935404 17 O s
270 2.875435 13 N pz 317 -2.784774 15 O s
Vector 507 Occ=0.000000D+00 E= 6.832701D+01
MO Center= 7.0D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.336608 15 O s 412 -6.351639 18 O s
296 -5.601199 14 O s 383 5.613833 17 O s
321 -4.659830 15 O s 408 4.672086 18 O s
292 3.931365 14 O s 379 -3.941314 17 O s
270 3.606690 13 N pz 356 -3.305615 16 N py
Vector 508 Occ=0.000000D+00 E= 6.834836D+01
MO Center= -1.8D+00, 3.4D-02, 2.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.808676 20 O s 499 -8.808806 21 O s
466 -6.334137 20 O s 495 6.333197 21 O s
442 -6.246879 19 N px 444 -3.865794 19 N pz
462 -3.549875 20 O s 491 3.549155 21 O s
458 3.088732 20 O s 487 -3.088165 21 O s
center of mass
--------------
x = -0.02904795 y = -0.00251739 z = 0.04663290
moments of inertia (a.u.)
------------------
3426.445362236575 192.860328214016 93.644246072825
192.860328214016 6484.648319476594 -65.761471139898
93.644246072825 -65.761471139898 3318.019522166676
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -58.000000 -58.000000 116.000000
1 1 0 0 0.423143 0.214841 0.214841 -0.006538
1 0 1 0 0.068845 0.032412 0.032412 0.004020
1 0 0 1 -0.670374 -0.334341 -0.334341 -0.001692
2 2 0 0 -84.732404 -854.774784 -854.774784 1624.817164
2 1 1 0 2.560952 49.598814 49.598814 -96.636675
2 1 0 1 -2.813401 31.288152 31.288152 -65.389705
2 0 2 0 -66.932187 -67.339376 -67.339376 67.746565
2 0 1 1 -2.512037 -17.191698 -17.191698 31.871360
2 0 0 2 -82.127439 -889.803341 -889.803341 1697.479244
Task times cpu: 138.9s wall: 142.1s
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-154107.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 58 is plotted
max element 0.185793092959242
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-154107.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 59 is plotted
max element 0.293692633815074
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.57e+04 1.57e+04 8.46e+06 2.43e+05 7.00e+05 0 0 8.13e+04
number of processes/call 9.01e+11 1.13e+12 1.22e+12 0.00e+00 0.00e+00
bytes total: 8.20e+10 3.84e+09 6.42e+09 0.00e+00 0.00e+00 6.50e+05
bytes remote: 7.75e+10 3.18e+09 5.75e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2924792 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 172344 54279080
maximum total K-bytes 173 54280
maximum total M-bytes 1 55
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, 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. Cauët, 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. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, 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,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
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, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, 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: 11817.2s wall: 12641.5s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.